Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9668. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(16,17)) pm6 geom=connectivity inte gral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=16,102=17/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=16,102=17/23(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=1,101=16,102=17/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.57895 0.01548 0. C -1.58236 1.42344 0.00313 C -1.19415 2.07955 -1.1574 C -0.10155 1.49873 -2.0232 C -0.09834 -0.04383 -2.02726 C -1.18643 -0.63386 -1.16239 H -2.03982 -0.53272 0.81645 H -2.04531 1.966 0.82206 H -1.34994 3.15312 -1.25627 H -0.16404 1.887 -3.05657 H -0.16139 -0.42693 -3.06256 H -1.3393 -1.70707 -1.26766 H 0.8765 -0.40847 -1.63777 H 0.87083 1.86541 -1.62957 C -4.58487 0.72124 -1.12297 C -2.80338 1.42541 -2.40465 C -2.80338 0.02611 -2.40913 H -5.63036 0.72105 -1.45568 H -2.47768 2.14171 -3.13468 H -2.47402 -0.68708 -3.14016 H -4.41875 0.71849 -0.03775 O -3.92888 -0.44118 -1.69767 O -3.93114 1.88736 -1.692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578947 0.015480 0.000000 2 6 0 -1.582361 1.423440 0.003126 3 6 0 -1.194153 2.079550 -1.157401 4 6 0 -0.101549 1.498732 -2.023200 5 6 0 -0.098338 -0.043827 -2.027256 6 6 0 -1.186429 -0.633860 -1.162392 7 1 0 -2.039816 -0.532718 0.816450 8 1 0 -2.045309 1.966001 0.822061 9 1 0 -1.349943 3.153124 -1.256265 10 1 0 -0.164035 1.887002 -3.056567 11 1 0 -0.161391 -0.426927 -3.062559 12 1 0 -1.339299 -1.707071 -1.267657 13 1 0 0.876505 -0.408467 -1.637766 14 1 0 0.870834 1.865408 -1.629571 15 6 0 -4.584870 0.721236 -1.122965 16 6 0 -2.803375 1.425415 -2.404650 17 6 0 -2.803380 0.026106 -2.409126 18 1 0 -5.630362 0.721046 -1.455678 19 1 0 -2.477681 2.141712 -3.134677 20 1 0 -2.474024 -0.687081 -3.140160 21 1 0 -4.418754 0.718487 -0.037752 22 8 0 -3.928876 -0.441179 -1.697666 23 8 0 -3.931138 1.887356 -1.692003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407968 0.000000 3 C 2.397505 1.388528 0.000000 4 C 2.911371 2.510870 1.510212 0.000000 5 C 2.511073 2.911640 2.542870 1.542568 0.000000 6 C 1.388117 2.397431 2.713426 2.542814 1.509990 7 H 1.086053 2.167329 3.381594 3.993405 3.477789 8 H 2.167443 1.085978 2.157691 3.477363 3.993584 9 H 3.387544 2.152183 1.089314 2.209907 3.518727 10 H 3.853203 3.404153 2.169113 1.105670 2.189040 11 H 3.403595 3.852459 3.313405 2.189066 1.105710 12 H 2.152108 3.387339 3.791005 3.518529 2.209832 13 H 2.981820 3.477705 3.272400 2.177741 1.111298 14 H 3.475509 2.979799 2.129078 1.111271 2.177757 15 C 3.285531 3.282717 3.652830 4.638436 4.640262 16 C 3.044582 2.699679 2.138485 2.729605 3.101342 17 C 2.702450 3.043417 2.893624 3.101203 2.732758 18 H 4.362429 4.359791 4.649135 5.612009 5.613824 19 H 3.892915 3.341156 2.358162 2.700890 3.415294 20 H 3.339964 3.889680 3.636434 3.413798 2.701151 21 H 2.925773 2.922970 3.674800 4.815500 4.817182 22 O 2.934753 3.446104 3.758280 4.303215 3.865170 23 O 3.449579 2.933502 2.795322 3.863479 4.304906 6 7 8 9 10 6 C 0.000000 7 H 2.157386 0.000000 8 H 3.381569 2.498731 0.000000 9 H 3.791675 4.284566 2.492435 0.000000 10 H 3.314805 4.936989 4.311518 2.500106 0.000000 11 H 2.168907 4.311193 4.936145 4.182358 2.313938 12 H 1.089143 2.492655 4.284487 4.860220 4.183157 13 H 2.128962 3.813600 4.497315 4.217528 2.892213 14 H 3.270616 4.495098 3.811103 2.594113 1.762878 15 C 3.658858 3.436718 3.432483 4.049272 4.964032 16 C 2.897988 3.846140 3.358357 2.533028 2.757567 17 C 2.145794 3.361496 3.844273 3.635906 3.293669 18 H 4.655140 4.430182 4.426128 4.927145 5.814037 19 H 3.641571 4.791211 3.984168 2.413126 2.328935 20 H 2.360572 3.983356 4.787675 4.422645 3.459616 21 H 3.679889 2.820376 2.815814 4.102418 5.346149 22 O 2.800832 3.146062 3.961233 4.445756 4.630450 23 O 3.764365 3.965626 3.143732 2.907680 4.006632 11 12 13 14 15 11 H 0.000000 12 H 2.499582 0.000000 13 H 1.762840 2.594830 0.000000 14 H 2.893742 4.216429 2.273897 0.000000 15 C 4.964622 4.056025 5.600702 5.597364 0.000000 16 C 3.293037 3.639882 4.182434 3.780761 2.304845 17 C 2.759043 2.539761 3.784891 4.182175 2.304587 18 H 5.814598 4.933997 6.606684 6.603435 1.097156 19 H 3.459524 4.426602 4.471546 3.681608 3.241139 20 H 2.328513 2.415419 3.682507 4.470476 3.241620 21 H 5.346641 4.108411 5.645338 5.641725 1.097857 22 O 4.007129 2.914327 4.805866 5.325617 1.453210 23 O 4.630909 4.451697 5.327962 4.802428 1.452930 16 17 18 19 20 16 C 0.000000 17 C 1.399316 0.000000 18 H 3.064072 3.063304 0.000000 19 H 1.073358 2.260153 3.844051 0.000000 20 H 2.260992 1.073090 3.844837 2.828801 0.000000 21 H 2.951509 2.951650 1.865078 3.922280 3.922057 22 O 2.291452 1.411124 2.074700 3.292764 2.063456 23 O 1.411774 2.291365 2.074486 2.063624 3.293640 21 22 23 21 H 0.000000 22 O 2.083296 0.000000 23 O 2.083404 2.328543 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): 1.9532930 1.0814806 0.9943320 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.983778088643 0.029252733770 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.990229613660 2.689911539828 0.005907283891 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.256622811065 3.929779752875 -2.187170915928 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.191900479370 2.832192799825 -3.823293912054 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.185832568757 -0.082821253993 -3.830958641249 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.242026566415 -1.197822033358 -2.196602539057 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.854694281780 -1.006691352826 1.542866901194 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.865074547428 3.715203240212 1.553470154526 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.551023245307 5.958540596262 -2.373996800330 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.309981906509 3.565916765440 -5.776074536816 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 H11 Shell 11 S 6 bf 29 - 29 -0.304985470614 -0.806775335502 -5.787397775804 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 -2.530909000349 -3.225896906158 -2.395524560435 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 1.656353723804 -0.771890991089 -3.094929209752 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 1.645637086904 3.525110019327 -3.079442904093 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 -8.664149335185 1.362938290411 -2.122096306816 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 -5.297611678080 2.693643748940 -4.544129945443 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 -5.297621126710 0.049332963658 -4.552588359614 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 -10.639842889308 1.362579242446 -2.750832757667 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 -4.682139214956 4.047248908748 -5.923681045056 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 -4.675228486488 -1.298395147876 -5.934042413442 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 -8.350235588894 1.357743433271 -0.071340940969 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 -7.424500330369 -0.833707712347 -3.208123805111 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 -7.428774890881 3.566585728491 -3.197422286021 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 382.1437564895 Hartrees. Integral buffers will 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615347668111E-02 A.U. after 18 cycles NFock= 17 Conv=0.69D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.08D-04 Max=8.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.86D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=1.24D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.76D-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 -- -1.16557 -1.08677 -1.05742 -0.96428 -0.95367 Alpha occ. eigenvalues -- -0.94493 -0.86782 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60247 -0.58366 Alpha occ. eigenvalues -- -0.56782 -0.55265 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46381 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30846 -0.29894 Alpha virt. eigenvalues -- 0.01624 0.01798 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11345 0.14396 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20836 0.21217 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16557 -1.08677 -1.05742 -0.96428 -0.95367 1 1 C 1S 0.07825 0.31885 -0.02305 0.34870 -0.25954 2 1PX -0.00693 0.04171 0.00261 -0.00625 0.03305 3 1PY 0.01530 0.05662 0.01622 0.08149 -0.06121 4 1PZ -0.03260 -0.10631 0.01294 0.00586 -0.00191 5 2 C 1S 0.07841 0.31890 0.02207 0.34605 -0.26230 6 1PX -0.00692 0.04193 -0.00292 -0.00623 0.03237 7 1PY -0.01507 -0.05590 0.01652 -0.08342 0.05938 8 1PZ -0.03279 -0.10669 -0.01260 0.00663 -0.00031 9 3 C 1S 0.07869 0.34301 0.04696 0.06930 -0.02613 10 1PX -0.01946 0.03453 -0.01589 -0.03904 0.12752 11 1PY -0.02811 -0.10644 0.00239 -0.03830 0.01360 12 1PZ -0.00067 0.01468 -0.00402 0.14881 -0.11324 13 4 C 1S 0.05201 0.35867 0.01567 -0.16361 0.35962 14 1PX -0.01965 -0.06173 -0.00803 -0.01054 0.05326 15 1PY -0.00823 -0.05620 0.01036 0.02652 -0.06968 16 1PZ 0.00951 0.05318 0.00305 0.05508 -0.03131 17 5 C 1S 0.05193 0.35842 -0.01707 -0.16100 0.36304 18 1PX -0.01961 -0.06180 0.00811 -0.01123 0.05203 19 1PY 0.00814 0.05582 0.01015 -0.02840 0.06803 20 1PZ 0.00954 0.05349 -0.00319 0.05550 -0.03027 21 6 C 1S 0.07826 0.34252 -0.04783 0.07470 -0.01991 22 1PX -0.01937 0.03391 0.01548 -0.03941 0.12772 23 1PY 0.02800 0.10664 0.00199 0.03735 -0.01274 24 1PZ -0.00049 0.01517 0.00392 0.14901 -0.11351 25 7 H 1S 0.02530 0.09110 -0.01112 0.14539 -0.11052 26 8 H 1S 0.02538 0.09112 0.01087 0.14423 -0.11170 27 9 H 1S 0.02773 0.11006 0.02641 0.00776 -0.01079 28 10 H 1S 0.02108 0.13607 0.00891 -0.10048 0.16177 29 11 H 1S 0.02105 0.13598 -0.00943 -0.09924 0.16334 30 12 H 1S 0.02754 0.10980 -0.02657 0.01028 -0.00781 31 13 H 1S 0.01686 0.13853 -0.00657 -0.06310 0.17014 32 14 H 1S 0.01690 0.13867 0.00600 -0.06420 0.16852 33 15 C 1S 0.32742 -0.12256 0.00094 0.32572 0.30503 34 1PX 0.15188 -0.02442 0.00001 -0.02600 -0.03262 35 1PY 0.00028 0.00025 0.24857 0.00015 0.00039 36 1PZ -0.11807 0.03798 0.00042 0.03216 0.00052 37 16 C 1S 0.29758 0.08284 0.15956 -0.34051 -0.26098 38 1PX -0.13690 0.09785 -0.12203 -0.00305 0.00074 39 1PY -0.07218 -0.01703 0.11220 0.07125 0.05803 40 1PZ 0.09534 -0.00338 0.07661 0.05912 0.00795 41 17 C 1S 0.29790 0.08175 -0.15936 -0.33963 -0.25989 42 1PX -0.13725 0.09805 0.12152 -0.00268 0.00125 43 1PY 0.07131 0.01782 0.11315 -0.07223 -0.05884 44 1PZ 0.09616 -0.00377 -0.07617 0.05850 0.00764 45 18 H 1S 0.09841 -0.04774 0.00033 0.15046 0.14913 46 19 H 1S 0.07465 0.05583 0.06657 -0.15806 -0.09841 47 20 H 1S 0.07465 0.05546 -0.06663 -0.15715 -0.09743 48 21 H 1S 0.10654 -0.03310 0.00032 0.16308 0.12541 49 22 O 1S 0.47038 -0.14762 -0.62291 0.04706 0.07196 50 1PX 0.06612 0.03263 -0.06261 -0.16001 -0.15734 51 1PY 0.21042 -0.05244 -0.08772 0.04599 0.05086 52 1PZ -0.02381 -0.00933 0.02669 0.13810 0.10541 53 23 O 1S 0.46920 -0.14551 0.62393 0.04766 0.07309 54 1PX 0.06633 0.03294 0.06250 -0.16044 -0.15798 55 1PY -0.21002 0.05228 -0.08829 -0.04720 -0.05199 56 1PZ -0.02453 -0.00927 -0.02665 0.13802 0.10539 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86782 -0.80107 -0.78772 -0.76550 1 1 C 1S -0.22652 -0.03986 -0.12981 0.27371 -0.19911 2 1PX -0.03192 -0.01977 -0.01703 -0.02323 0.07354 3 1PY 0.16097 -0.00364 0.08913 -0.18259 -0.22161 4 1PZ 0.09525 -0.00565 0.01118 -0.01495 -0.21653 5 2 C 1S 0.22639 -0.04047 0.13157 -0.27345 -0.19909 6 1PX 0.03131 -0.01993 0.01624 0.02421 0.07252 7 1PY 0.16151 0.00312 0.08747 -0.18290 0.22290 8 1PZ -0.09444 -0.00547 -0.00945 0.01469 -0.21552 9 3 C 1S 0.45052 -0.01778 0.08539 -0.05633 0.36706 10 1PX 0.02406 -0.03122 0.03007 0.18362 -0.01665 11 1PY 0.01797 -0.00438 -0.00768 0.00412 0.13522 12 1PZ 0.01954 -0.02991 0.10442 -0.23199 -0.02680 13 4 C 1S 0.25061 -0.05835 0.01031 0.35362 -0.14433 14 1PX -0.06407 -0.03203 0.00669 0.02903 -0.16691 15 1PY 0.14665 0.00930 0.00574 0.19055 0.15071 16 1PZ 0.05286 -0.01778 0.03308 -0.03561 0.11446 17 5 C 1S -0.24815 -0.05772 -0.00915 -0.35305 -0.14509 18 1PX 0.06385 -0.03200 -0.00566 -0.02927 -0.16630 19 1PY 0.14763 -0.00972 0.00705 0.19074 -0.15160 20 1PZ -0.05207 -0.01766 -0.03362 0.03628 0.11372 21 6 C 1S -0.45022 -0.01693 -0.08829 0.05523 0.36681 22 1PX -0.02279 -0.03093 -0.02936 -0.18341 -0.01691 23 1PY 0.01789 0.00410 -0.00595 0.00261 -0.13521 24 1PZ -0.01932 -0.02947 -0.10376 0.23235 -0.02765 25 7 H 1S -0.10203 -0.01378 -0.07657 0.17637 -0.13889 26 8 H 1S 0.10202 -0.01407 0.07757 -0.17619 -0.13885 27 9 H 1S 0.21565 -0.00777 0.02205 -0.02689 0.25162 28 10 H 1S 0.11837 -0.01062 -0.01799 0.21536 -0.09216 29 11 H 1S -0.11751 -0.01030 0.01857 -0.21498 -0.09236 30 12 H 1S -0.21563 -0.00720 -0.02418 0.02612 0.25169 31 13 H 1S -0.11660 -0.04268 -0.01488 -0.19967 -0.09868 32 14 H 1S 0.11789 -0.04306 0.01563 0.19998 -0.09807 33 15 C 1S 0.00423 0.44579 0.00029 0.00009 0.03933 34 1PX -0.00042 -0.09705 -0.00041 -0.00022 -0.02294 35 1PY -0.06682 -0.00072 0.28194 0.06840 0.00125 36 1PZ 0.00025 0.08243 0.00076 -0.00005 0.01776 37 16 C 1S 0.07974 0.24800 -0.34431 -0.06174 -0.04337 38 1PX 0.05112 0.12914 0.02490 0.01354 0.06156 39 1PY 0.06037 -0.21323 -0.23494 -0.04164 0.07981 40 1PZ 0.00403 -0.10025 0.04169 -0.01791 0.03711 41 17 C 1S -0.08673 0.24781 0.34510 0.06201 -0.04084 42 1PX -0.05038 0.12907 -0.02439 -0.01351 0.06084 43 1PY 0.05870 0.21406 -0.23426 -0.04160 -0.08172 44 1PZ -0.00261 -0.09897 -0.04308 0.01701 0.03607 45 18 H 1S 0.00203 0.23734 0.00019 0.00016 0.02864 46 19 H 1S 0.07334 0.10075 -0.25973 -0.02602 0.01297 47 20 H 1S -0.07640 0.10059 0.26005 0.02636 0.01514 48 21 H 1S 0.00205 0.23522 0.00017 -0.00014 0.01925 49 22 O 1S 0.09259 -0.36962 -0.11849 -0.03479 0.03652 50 1PX -0.05576 -0.09885 0.30258 0.08125 -0.01298 51 1PY 0.02248 0.16901 -0.06341 -0.01472 -0.03727 52 1PZ 0.02568 0.08057 -0.23269 -0.04256 0.03546 53 23 O 1S -0.09200 -0.37046 0.11736 0.03489 0.03718 54 1PX 0.05166 -0.09831 -0.30244 -0.08163 -0.01574 55 1PY 0.02145 -0.16935 -0.06542 -0.01517 0.03646 56 1PZ -0.02214 0.07936 0.23197 0.04210 0.03800 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60247 -0.58366 1 1 C 1S -0.05655 -0.00316 -0.03715 0.21866 -0.01494 2 1PX 0.08942 -0.15519 0.01883 -0.04420 0.08033 3 1PY 0.03177 -0.11772 0.17251 -0.12347 -0.05484 4 1PZ -0.16892 0.13691 -0.17025 0.14106 -0.04027 5 2 C 1S -0.05619 -0.00389 -0.03923 -0.21848 -0.01605 6 1PX 0.08942 -0.15572 0.01975 0.04452 0.07996 7 1PY -0.03043 0.11588 -0.17287 -0.12211 0.05488 8 1PZ -0.16902 0.13719 -0.17197 -0.14070 -0.04040 9 3 C 1S 0.01937 0.00398 -0.05445 0.21943 -0.01700 10 1PX 0.04761 -0.09013 -0.03951 -0.04724 0.05476 11 1PY -0.14500 0.18784 -0.24592 0.17014 -0.00346 12 1PZ 0.05177 -0.04179 -0.07249 -0.13927 0.12676 13 4 C 1S 0.00628 0.01753 -0.00588 -0.17283 0.00331 14 1PX -0.00541 0.06942 -0.17247 -0.17815 0.25731 15 1PY -0.06753 0.07357 -0.13903 -0.06687 -0.01865 16 1PZ 0.14623 -0.15169 -0.00267 0.06872 0.26315 17 5 C 1S 0.00557 0.01751 -0.00457 0.17288 0.00400 18 1PX -0.00603 0.06978 -0.17182 0.17850 0.25773 19 1PY 0.06704 -0.07247 0.13780 -0.06619 0.01818 20 1PZ 0.14669 -0.15202 -0.00226 -0.07017 0.26304 21 6 C 1S 0.01989 0.00383 -0.05615 -0.21907 -0.01755 22 1PX 0.04686 -0.08908 -0.03991 0.04658 0.05551 23 1PY 0.14436 -0.18813 0.24732 0.16875 0.00508 24 1PZ 0.05200 -0.04209 -0.06971 0.14008 0.12728 25 7 H 1S -0.14220 0.14897 -0.15999 0.23368 -0.03001 26 8 H 1S -0.14191 0.14833 -0.16188 -0.23295 -0.03086 27 9 H 1S -0.09578 0.13323 -0.17462 0.23920 -0.02255 28 10 H 1S -0.11105 0.11457 -0.02611 -0.13265 -0.18420 29 11 H 1S -0.11150 0.11444 -0.02499 0.13316 -0.18405 30 12 H 1S -0.09511 0.13322 -0.17631 -0.23862 -0.02449 31 13 H 1S 0.01624 0.03105 -0.13411 0.18366 0.21564 32 14 H 1S 0.01697 0.03078 -0.13539 -0.18357 0.21524 33 15 C 1S -0.09629 0.00945 0.03679 -0.00021 0.12413 34 1PX 0.26670 0.28875 0.05819 -0.00045 -0.19102 35 1PY 0.00040 -0.00023 -0.00053 0.16702 -0.00111 36 1PZ -0.09176 0.34014 0.35261 -0.00199 0.27755 37 16 C 1S -0.06104 -0.01205 0.03078 0.04180 0.04320 38 1PX -0.09781 0.01041 0.16218 0.12370 -0.17906 39 1PY -0.25627 0.00535 0.10646 0.03064 0.14724 40 1PZ 0.21708 0.18959 0.04945 -0.05780 0.02810 41 17 C 1S -0.06104 -0.01201 0.03032 -0.04254 0.04345 42 1PX -0.09814 0.01024 0.16215 -0.12418 -0.17853 43 1PY 0.25505 -0.00647 -0.10668 0.03099 -0.14755 44 1PZ 0.21841 0.18938 0.04872 0.05905 0.02730 45 18 H 1S -0.19921 -0.24048 -0.08249 0.00053 0.13927 46 19 H 1S -0.25944 -0.07194 0.07357 0.09603 0.02687 47 20 H 1S -0.25944 -0.07153 0.07383 -0.09756 0.02679 48 21 H 1S -0.09479 0.25503 0.25122 -0.00182 0.23577 49 22 O 1S -0.14888 -0.06992 0.10827 0.02428 -0.07316 50 1PX 0.08756 0.24916 0.10184 0.14084 0.24212 51 1PY 0.26468 0.04463 -0.20185 -0.03881 -0.08513 52 1PZ 0.05594 0.19867 0.18869 -0.12696 -0.14550 53 23 O 1S -0.14878 -0.07001 0.10812 -0.02550 -0.07285 54 1PX 0.08795 0.24866 0.10100 -0.14213 0.24257 55 1PY -0.26453 -0.04528 0.20062 -0.04213 0.08663 56 1PZ 0.05451 0.19917 0.18980 0.12536 -0.14480 16 17 18 19 20 O O O O O Eigenvalues -- -0.56782 -0.55265 -0.52881 -0.50293 -0.49928 1 1 C 1S -0.09955 -0.00549 0.00189 0.02711 0.04374 2 1PX 0.06412 0.04433 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0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.82539 47 20 H 1S 0.00000 0.82524 48 21 H 1S 0.00000 0.00000 0.87366 49 22 O 1S 0.00000 0.00000 0.00000 1.85720 50 1PX 0.00000 0.00000 0.00000 0.00000 1.45295 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.40187 52 1PZ 0.00000 1.71348 53 23 O 1S 0.00000 0.00000 1.85729 54 1PX 0.00000 0.00000 0.00000 1.45269 55 1PY 0.00000 0.00000 0.00000 0.00000 1.40108 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.71517 Gross orbital populations: 1 1 1 C 1S 1.10348 2 1PX 1.05024 3 1PY 1.00049 4 1PZ 1.01949 5 2 C 1S 1.10355 6 1PX 1.05140 7 1PY 1.00029 8 1PZ 1.01996 9 3 C 1S 1.12080 10 1PX 0.95903 11 1PY 1.04873 12 1PZ 0.96733 13 4 C 1S 1.08636 14 1PX 1.07736 15 1PY 1.00117 16 1PZ 1.09987 17 5 C 1S 1.08627 18 1PX 1.07767 19 1PY 1.00069 20 1PZ 1.09970 21 6 C 1S 1.12077 22 1PX 0.95997 23 1PY 1.04872 24 1PZ 0.96800 25 7 H 1S 0.85674 26 8 H 1S 0.85664 27 9 H 1S 0.86797 28 10 H 1S 0.87073 29 11 H 1S 0.87076 30 12 H 1S 0.86791 31 13 H 1S 0.85784 32 14 H 1S 0.85780 33 15 C 1S 1.12671 34 1PX 0.96814 35 1PY 0.68783 36 1PZ 1.00387 37 16 C 1S 1.12967 38 1PX 0.88903 39 1PY 0.97617 40 1PZ 0.99884 41 17 C 1S 1.12960 42 1PX 0.88943 43 1PY 0.97578 44 1PZ 0.99926 45 18 H 1S 0.87191 46 19 H 1S 0.82539 47 20 H 1S 0.82524 48 21 H 1S 0.87366 49 22 O 1S 1.85720 50 1PX 1.45295 51 1PY 1.40187 52 1PZ 1.71348 53 23 O 1S 1.85729 54 1PX 1.45269 55 1PY 1.40108 56 1PZ 1.71517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173711 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.175206 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.095895 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264765 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.097461 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856742 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856636 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867970 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870726 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870758 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867910 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.857844 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857800 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786552 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993702 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.994065 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871912 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.825394 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825238 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873665 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425489 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.426229 Mulliken charges: 1 1 C -0.173711 2 C -0.175206 3 C -0.095895 4 C -0.264765 5 C -0.264329 6 C -0.097461 7 H 0.143258 8 H 0.143364 9 H 0.132030 10 H 0.129274 11 H 0.129242 12 H 0.132090 13 H 0.142156 14 H 0.142200 15 C 0.213448 16 C 0.006298 17 C 0.005935 18 H 0.128088 19 H 0.174606 20 H 0.174762 21 H 0.126335 22 O -0.425489 23 O -0.426229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030453 2 C -0.031842 3 C 0.036135 4 C 0.006708 5 C 0.007069 6 C 0.034629 15 C 0.467871 16 C 0.180903 17 C 0.180697 22 O -0.425489 23 O -0.426229 APT charges: 1 1 C -0.173711 2 C -0.175206 3 C -0.095895 4 C -0.264765 5 C -0.264329 6 C -0.097461 7 H 0.143258 8 H 0.143364 9 H 0.132030 10 H 0.129274 11 H 0.129242 12 H 0.132090 13 H 0.142156 14 H 0.142200 15 C 0.213448 16 C 0.006298 17 C 0.005935 18 H 0.128088 19 H 0.174606 20 H 0.174762 21 H 0.126335 22 O -0.425489 23 O -0.426229 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030453 2 C -0.031842 3 C 0.036135 4 C 0.006708 5 C 0.007069 6 C 0.034629 15 C 0.467871 16 C 0.180903 17 C 0.180697 22 O -0.425489 23 O -0.426229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1528 Y= 0.0018 Z= -0.8209 Tot= 1.4152 N-N= 3.821437564895D+02 E-N=-6.880799346698D+02 KE=-3.752898943261D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165567 -1.023690 2 O -1.086767 -1.118404 3 O -1.057422 -0.868347 4 O -0.964283 -0.969632 5 O -0.953673 -0.967473 6 O -0.944928 -0.984034 7 O -0.867818 -0.803186 8 O -0.801069 -0.736031 9 O -0.787724 -0.817636 10 O -0.765498 -0.794920 11 O -0.658272 -0.633348 12 O -0.634230 -0.606751 13 O -0.621563 -0.602794 14 O -0.602469 -0.640946 15 O -0.583665 -0.555548 16 O -0.567818 -0.543484 17 O -0.552651 -0.507368 18 O -0.528807 -0.499504 19 O -0.502935 -0.527564 20 O -0.499277 -0.493985 21 O -0.493845 -0.487805 22 O -0.486203 -0.342739 23 O -0.463807 -0.415874 24 O -0.461719 -0.470738 25 O -0.443942 -0.403961 26 O -0.429386 -0.448095 27 O -0.423915 -0.445402 28 O -0.388793 -0.382068 29 O -0.308458 -0.370765 30 O -0.298943 -0.302403 31 V 0.016240 -0.299733 32 V 0.017977 -0.285865 33 V 0.061141 -0.190742 34 V 0.083463 -0.151133 35 V 0.089344 -0.257397 36 V 0.113454 -0.133736 37 V 0.143962 -0.214551 38 V 0.148815 -0.227474 39 V 0.162427 -0.159789 40 V 0.168112 -0.154174 41 V 0.173744 -0.219016 42 V 0.184885 -0.270745 43 V 0.185584 -0.196653 44 V 0.188632 -0.267261 45 V 0.192291 -0.245692 46 V 0.199768 -0.225986 47 V 0.207499 -0.259790 48 V 0.208362 -0.240258 49 V 0.212165 -0.257039 50 V 0.217983 -0.270276 51 V 0.219142 -0.261665 52 V 0.227083 -0.263242 53 V 0.230034 -0.261817 54 V 0.236029 -0.243483 55 V 0.239537 -0.246706 56 V 0.241076 -0.215554 Total kinetic energy from orbitals=-3.752898943261D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.111 -0.038 83.076 0.843 0.108 68.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002740 -0.000025997 -0.000007040 2 6 0.000015673 0.000038602 -0.000032518 3 6 0.000063894 0.000019119 0.000092923 4 6 -0.000005235 -0.000011857 0.000002187 5 6 -0.000000331 -0.000002414 0.000003475 6 6 0.000007262 0.000009198 -0.000006177 7 1 0.000000138 -0.000001374 -0.000000277 8 1 0.000001005 0.000001207 0.000000518 9 1 -0.000009318 -0.000007934 -0.000003933 10 1 0.000008145 0.000001803 -0.000007811 11 1 0.000000947 -0.000000160 0.000000798 12 1 0.000007095 -0.000003151 0.000003620 13 1 -0.000001838 0.000002207 0.000002385 14 1 0.000000660 -0.000002799 0.000002432 15 6 -0.000004210 -0.000008784 0.000000827 16 6 -0.000069706 -0.000033293 -0.000052641 17 6 -0.000000107 0.000023376 0.000012828 18 1 -0.000000847 -0.000000027 0.000001829 19 1 -0.000014018 0.000006879 0.000001201 20 1 0.000007056 -0.000001783 -0.000004033 21 1 0.000001265 0.000000405 -0.000001357 22 8 -0.000023441 0.000001771 0.000004315 23 8 0.000018650 -0.000004994 -0.000013549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092923 RMS 0.000020278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 16 17 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2580 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638404 -0.702438 1.449991 2 6 0 0.635009 0.694276 1.453092 3 6 0 1.012135 1.352090 0.276698 4 6 0 2.117914 0.775316 -0.576317 5 6 0 2.121127 -0.767465 -0.580374 6 6 0 1.019957 -1.353467 0.271832 7 1 0 0.189584 -1.258785 2.267681 8 1 0 0.184101 1.245051 2.273288 9 1 0 0.867322 2.428536 0.190610 10 1 0 2.058561 1.163077 -1.610376 11 1 0 2.061178 -1.150044 -1.616371 12 1 0 0.877838 -2.429516 0.179140 13 1 0 3.093697 -1.132861 -0.187731 14 1 0 3.087985 1.142729 -0.179500 15 6 0 -2.365272 -0.002284 0.323452 16 6 0 -0.571847 0.708912 -0.946242 17 6 0 -0.571954 -0.704456 -0.950835 18 1 0 -3.410778 -0.002483 -0.009416 19 1 0 -0.273615 1.411383 -1.703574 20 1 0 -0.269908 -1.403844 -1.709048 21 1 0 -2.199846 -0.005056 1.408795 22 8 0 -1.710055 -1.164297 -0.251467 23 8 0 -1.712333 1.163419 -0.245792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396722 0.000000 3 C 2.395282 1.399588 0.000000 4 C 2.911809 2.514772 1.510976 0.000000 5 C 2.514971 2.912082 2.541052 1.542789 0.000000 6 C 1.399099 2.395164 2.705572 2.540980 1.510705 7 H 1.086084 2.162499 3.384859 3.993037 3.476157 8 H 2.162620 1.085998 2.164132 3.475705 3.993204 9 H 3.382520 2.157658 1.089549 2.210270 3.518645 10 H 3.855235 3.410442 2.166053 1.105966 2.189021 11 H 3.409870 3.854488 3.308304 2.189050 1.106006 12 H 2.157588 3.382306 3.785247 3.518444 2.210213 13 H 2.982593 3.475036 3.274687 2.178139 1.110664 14 H 3.472799 2.980530 2.135673 1.110628 2.178154 15 C 3.283501 3.280696 3.639148 4.638233 4.640063 16 C 3.032911 2.685800 2.101966 2.715892 3.092840 17 C 2.688668 3.031844 2.871508 3.092795 2.719172 18 H 4.360697 4.358072 4.634532 5.611843 5.613658 19 H 3.904484 3.362199 2.361811 2.719320 3.426915 20 H 3.361031 3.901296 3.630702 3.425421 2.719546 21 H 2.922961 2.920176 3.666103 4.815880 4.817558 22 O 2.936586 3.443710 3.744527 4.303600 3.865697 23 O 3.447182 2.935356 2.780526 3.864022 4.305308 6 7 8 9 10 6 C 0.000000 7 H 2.163769 0.000000 8 H 3.384786 2.503849 0.000000 9 H 3.785953 4.286010 2.490978 0.000000 10 H 3.309743 4.939415 4.313139 2.502796 0.000000 11 H 2.165833 4.312835 4.938557 4.182906 2.313130 12 H 1.089344 2.491245 4.285927 4.858077 4.183683 13 H 2.135477 3.805099 4.491862 4.217041 2.892535 14 H 3.272833 4.489621 3.802523 2.592610 1.762819 15 C 3.645289 3.447624 3.443401 4.046752 4.966695 16 C 2.875926 3.844594 3.350265 2.514110 2.750707 17 C 2.109576 3.353515 3.842807 3.631811 3.292763 18 H 4.640654 4.441404 4.437367 4.924632 5.816810 19 H 3.635925 4.807829 4.006570 2.433983 2.347209 20 H 2.364355 4.005814 4.804349 4.425961 3.467073 21 H 3.671243 2.831765 2.827246 4.100471 5.349202 22 O 2.786143 3.156527 3.970790 4.443732 4.633117 23 O 3.750741 3.975161 3.154186 2.906130 4.010204 11 12 13 14 15 11 H 0.000000 12 H 2.502240 0.000000 13 H 1.762782 2.593441 0.000000 14 H 2.894087 4.215959 2.275612 0.000000 15 C 4.967266 4.053399 5.598201 5.594822 0.000000 16 C 3.292053 3.635629 4.171772 3.764367 2.309609 17 C 2.752249 2.520828 3.768668 4.171595 2.309295 18 H 5.817345 4.931356 6.604373 6.601087 1.097216 19 H 3.466954 4.429781 4.484389 3.700720 3.237641 20 H 2.346693 2.436099 3.701577 4.483302 3.238206 21 H 5.349668 4.106360 5.642910 5.639259 1.097881 22 O 4.010657 2.912627 4.804277 5.324353 1.452624 23 O 4.633571 4.449577 5.326743 4.800821 1.452319 16 17 18 19 20 16 C 0.000000 17 C 1.413375 0.000000 18 H 3.072987 3.072125 0.000000 19 H 1.075156 2.265479 3.835489 0.000000 20 H 2.266446 1.074832 3.836356 2.815235 0.000000 21 H 2.950648 2.950770 1.864855 3.924730 3.924565 22 O 2.299378 1.412743 2.073851 3.287264 2.062995 23 O 1.413476 2.299240 2.073623 2.063135 3.288244 21 22 23 21 H 0.000000 22 O 2.083316 0.000000 23 O 2.083424 2.327724 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): 1.9574327 1.0844711 0.9968369 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 382.3027458521 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 4.193025 -1.367274 2.733545 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.735789920776E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.60D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=7.01D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.21D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.81D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.88D-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 -0.001379845 0.005058592 0.003343469 2 6 -0.001343238 -0.005065942 0.003290766 3 6 -0.010104097 -0.002729362 -0.011248891 4 6 0.000685416 0.000100242 0.000140369 5 6 0.000692988 -0.000109383 0.000140800 6 6 -0.010086515 0.002762128 -0.011258477 7 1 0.000798279 -0.000159943 0.000280449 8 1 0.000799378 0.000163560 0.000280433 9 1 -0.000017013 -0.000083213 0.000063861 10 1 0.000234864 -0.000027339 -0.000032085 11 1 0.000226127 0.000030002 -0.000023856 12 1 -0.000009742 0.000072417 0.000065615 13 1 -0.000088530 -0.000048041 0.000178592 14 1 -0.000088868 0.000046897 0.000180997 15 6 0.000654125 -0.000002127 -0.000319338 16 6 0.010659285 0.007255044 0.009108341 17 6 0.010661673 -0.007268182 0.009081988 18 1 0.000062071 0.000000171 -0.000043431 19 1 -0.001167062 -0.000722858 -0.000904946 20 1 -0.001145857 0.000724738 -0.000913856 21 1 0.000009102 -0.000000300 -0.000018914 22 8 -0.000041592 0.000488835 -0.000693023 23 8 -0.000010948 -0.000485934 -0.000698864 ------------------------------------------------------------------- Cartesian Forces: Max 0.011258477 RMS 0.003914742 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 = 0.000015353 at pt 45 Maximum DWI gradient std dev = 0.025713148 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 0.25790 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636845 -0.696585 1.453771 2 6 0 0.633489 0.688408 1.456841 3 6 0 1.000200 1.348805 0.263614 4 6 0 2.118784 0.775441 -0.576129 5 6 0 2.121997 -0.767592 -0.580190 6 6 0 1.008004 -1.350134 0.258749 7 1 0 0.200699 -1.261488 2.272232 8 1 0 0.195223 1.247796 2.277841 9 1 0 0.867456 2.428035 0.191703 10 1 0 2.061803 1.162580 -1.610911 11 1 0 2.064357 -1.149530 -1.616900 12 1 0 0.877998 -2.429027 0.180216 13 1 0 3.092669 -1.133584 -0.185350 14 1 0 3.086952 1.143417 -0.177107 15 6 0 -2.364474 -0.002286 0.323071 16 6 0 -0.559414 0.717054 -0.935388 17 6 0 -0.559492 -0.712628 -0.939990 18 1 0 -3.409968 -0.002481 -0.010022 19 1 0 -0.289230 1.403666 -1.719161 20 1 0 -0.285344 -1.396074 -1.724673 21 1 0 -2.199722 -0.005054 1.408549 22 8 0 -1.710138 -1.163881 -0.252074 23 8 0 -1.712397 1.162999 -0.246398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385000 0.000000 3 C 2.394185 1.412230 0.000000 4 C 2.912644 2.519255 1.511670 0.000000 5 C 2.519467 2.912917 2.539600 1.543042 0.000000 6 C 1.411723 2.394021 2.698954 2.539473 1.511342 7 H 1.085918 2.157374 3.389304 3.992655 3.474426 8 H 2.157485 1.085833 2.171475 3.473954 3.992817 9 H 3.377758 2.163705 1.089738 2.210532 3.518767 10 H 3.857366 3.417019 2.162296 1.106298 2.188966 11 H 3.416426 3.856589 3.303095 2.188990 1.106329 12 H 2.163666 3.377566 3.780727 3.518554 2.210456 13 H 2.984754 3.473329 3.277538 2.178426 1.109979 14 H 3.471080 2.982667 2.142651 1.109943 2.178433 15 C 3.281532 3.278761 3.626295 4.638213 4.640043 16 C 3.022829 2.673312 2.066182 2.702817 3.085499 17 C 2.676112 3.021739 2.851457 3.085435 2.706079 18 H 4.359033 4.356438 4.620652 5.611839 5.613655 19 H 3.916142 3.383783 2.365805 2.738561 3.438841 20 H 3.382636 3.912972 3.624951 3.437217 2.738635 21 H 2.919996 2.917243 3.658321 4.816390 4.818071 22 O 2.938810 3.441504 3.731682 4.304256 3.866518 23 O 3.444933 2.937590 2.766372 3.864824 4.305946 6 7 8 9 10 6 C 0.000000 7 H 2.171109 0.000000 8 H 3.389187 2.509296 0.000000 9 H 3.781377 4.287861 2.489345 0.000000 10 H 3.304520 4.941519 4.314368 2.505445 0.000000 11 H 2.161985 4.314059 4.940631 4.183609 2.312119 12 H 1.089531 2.489661 4.287801 4.857087 4.184396 13 H 2.142416 3.797310 4.487035 4.216500 2.892626 14 H 3.275636 4.484784 3.794702 2.590835 1.762694 15 C 3.632415 3.459036 3.454834 4.045874 4.968815 16 C 2.855876 3.844636 3.343053 2.496748 2.743283 17 C 2.073749 3.346268 3.842824 3.630520 3.292071 18 H 4.626757 4.453167 4.449147 4.923866 5.818976 19 H 3.630200 4.824344 4.029270 2.457367 2.365839 20 H 2.368295 4.028598 4.820904 4.430040 3.474011 21 H 3.663440 2.843694 2.839201 4.099783 5.351738 22 O 2.771990 3.167483 3.980836 4.443286 4.635342 23 O 3.737859 3.985169 3.165120 2.906525 4.013287 11 12 13 14 15 11 H 0.000000 12 H 2.504832 0.000000 13 H 1.762673 2.591636 0.000000 14 H 2.894185 4.215390 2.277024 0.000000 15 C 4.969326 4.052543 5.596315 5.592929 0.000000 16 C 3.291317 3.634356 4.162347 3.748701 2.315041 17 C 2.744754 2.503450 3.752995 4.162145 2.314707 18 H 5.819451 4.930615 6.602608 6.599315 1.097273 19 H 3.473994 4.433913 4.497494 3.720787 3.233273 20 H 2.365057 2.459463 3.721477 4.496260 3.233989 21 H 5.352153 4.105704 5.641233 5.637572 1.097913 22 O 4.013698 2.913060 4.803366 5.323656 1.451981 23 O 4.635723 4.449133 5.326038 4.799888 1.451685 16 17 18 19 20 16 C 0.000000 17 C 1.429689 0.000000 18 H 3.082157 3.081292 0.000000 19 H 1.076446 2.271310 3.825887 0.000000 20 H 2.272310 1.076096 3.826931 2.799748 0.000000 21 H 2.950609 2.950704 1.864684 3.926454 3.926431 22 O 2.308462 1.414511 2.072887 3.280796 2.062159 23 O 1.415254 2.308297 2.072671 2.062124 3.281864 21 22 23 21 H 0.000000 22 O 2.083325 0.000000 23 O 2.083431 2.326887 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): 1.9604402 1.0870889 0.9990261 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 382.4178121197 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= -0.000036 0.000001 -0.000187 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111828183281E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.18D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.54D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=5.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.68D-08 Max=1.04D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.61D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.92D-09 Max=1.54D-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 -0.002620710 0.008951064 0.006256962 2 6 -0.002581226 -0.008980715 0.006205733 3 6 -0.021189259 -0.005877125 -0.022611213 4 6 0.001431661 0.000201936 0.000268991 5 6 0.001434057 -0.000192712 0.000262775 6 6 -0.021129741 0.005917931 -0.022503663 7 1 0.001688846 -0.000388147 0.000633446 8 1 0.001688067 0.000395254 0.000632838 9 1 0.000009198 -0.000133387 0.000153543 10 1 0.000494270 -0.000084792 -0.000078053 11 1 0.000490998 0.000087652 -0.000078833 12 1 -0.000006489 0.000136376 0.000142617 13 1 -0.000186885 -0.000129930 0.000379579 14 1 -0.000190280 0.000127231 0.000383010 15 6 0.001482611 0.000005561 -0.000686326 16 6 0.021882728 0.013970651 0.018841143 17 6 0.021838582 -0.014007340 0.018734319 18 1 0.000129876 0.000000334 -0.000095933 19 1 -0.002283235 -0.001351786 -0.001981415 20 1 -0.002282799 0.001350612 -0.001990156 21 1 0.000019094 -0.000000672 -0.000032376 22 8 -0.000059615 0.000994108 -0.001426639 23 8 -0.000059750 -0.000992103 -0.001410348 ------------------------------------------------------------------- Cartesian Forces: Max 0.022611213 RMS 0.007922243 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 = 0.000013045 at pt 13 Maximum DWI gradient std dev = 0.010890452 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 0.51576 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635356 -0.691564 1.457332 2 6 0 0.632019 0.683370 1.460371 3 6 0 0.987875 1.345409 0.250561 4 6 0 2.119584 0.775547 -0.575970 5 6 0 2.122799 -0.767692 -0.580034 6 6 0 0.995708 -1.346712 0.245755 7 1 0 0.212446 -1.264401 2.276862 8 1 0 0.206961 1.250757 2.282463 9 1 0 0.867554 2.427348 0.192703 10 1 0 2.065257 1.161963 -1.611479 11 1 0 2.067792 -1.148892 -1.617475 12 1 0 0.877979 -2.428316 0.181135 13 1 0 3.091305 -1.134558 -0.182639 14 1 0 3.085562 1.144372 -0.174373 15 6 0 -2.363581 -0.002284 0.322673 16 6 0 -0.546778 0.725005 -0.924430 17 6 0 -0.546876 -0.720604 -0.929092 18 1 0 -3.409051 -0.002478 -0.010708 19 1 0 -0.304419 1.395058 -1.733479 20 1 0 -0.300551 -1.387464 -1.739064 21 1 0 -2.199584 -0.005058 1.408322 22 8 0 -1.710150 -1.163440 -0.252688 23 8 0 -1.712408 1.162559 -0.247006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374942 0.000000 3 C 2.393705 1.424278 0.000000 4 C 2.913703 2.523495 1.512832 0.000000 5 C 2.523716 2.913977 2.538334 1.543248 0.000000 6 C 1.423725 2.393491 2.692137 2.538171 1.512457 7 H 1.085644 2.153256 3.393861 3.992144 3.472467 8 H 2.153363 1.085559 2.178856 3.471972 3.992301 9 H 3.373547 2.168851 1.090146 2.210630 3.518671 10 H 3.859764 3.423373 2.159073 1.106593 2.188780 11 H 3.422785 3.858985 3.298077 2.188808 1.106626 12 H 2.168837 3.373357 3.775963 3.518456 2.210572 13 H 2.986207 3.471661 3.280597 2.178865 1.109287 14 H 3.469385 2.984088 2.149715 1.109246 2.178868 15 C 3.279661 3.276904 3.612995 4.638033 4.639864 16 C 3.012789 2.660559 2.029942 2.689510 3.077888 17 C 2.663368 3.011722 2.831157 3.077852 2.692810 18 H 4.357431 4.354849 4.606301 5.611653 5.613470 19 H 3.926632 3.403541 2.368312 2.756703 3.449538 20 H 3.402520 3.923573 3.617629 3.447964 2.756827 21 H 2.917289 2.914553 3.650214 4.816842 4.818523 22 O 2.940787 3.439627 3.718456 4.304770 3.867204 23 O 3.443041 2.939574 2.751823 3.865508 4.306459 6 7 8 9 10 6 C 0.000000 7 H 2.178456 0.000000 8 H 3.393692 2.515170 0.000000 9 H 3.776609 4.289743 2.487539 0.000000 10 H 3.299501 4.943617 4.315546 2.508140 0.000000 11 H 2.158731 4.315265 4.942724 4.184114 2.310864 12 H 1.089910 2.487912 4.289688 4.855690 4.184878 13 H 2.149431 3.788645 4.481729 4.215819 2.892813 14 H 3.278643 4.479457 3.785988 2.588500 1.762557 15 C 3.619148 3.470981 3.466781 4.044779 4.971018 16 C 2.835597 3.844792 3.335971 2.479172 2.736000 17 C 2.037607 3.339225 3.842996 3.628862 3.291345 18 H 4.612444 4.465497 4.461476 4.922883 5.821206 19 H 3.622845 4.839701 4.050941 2.479782 2.384235 20 H 2.370961 4.050429 4.836368 4.432717 3.480360 21 H 3.655337 2.856255 2.851780 4.098983 5.354438 22 O 2.757481 3.178866 3.991322 4.442600 4.637619 23 O 3.724668 3.995636 3.176470 2.906757 4.016533 11 12 13 14 15 11 H 0.000000 12 H 2.507505 0.000000 13 H 1.762538 2.589393 0.000000 14 H 2.894384 4.214726 2.278953 0.000000 15 C 4.971514 4.051343 5.594029 5.590620 0.000000 16 C 3.290559 3.632581 4.152575 3.732606 2.320558 17 C 2.737479 2.485779 3.736966 4.152390 2.320197 18 H 5.821664 4.929515 6.600439 6.597124 1.097338 19 H 3.480305 4.436441 4.509435 3.739735 3.228076 20 H 2.383432 2.481829 3.740469 4.508238 3.228866 21 H 5.354839 4.104822 5.639187 5.635502 1.097969 22 O 4.016926 2.913164 4.802052 5.322686 1.451309 23 O 4.637985 4.448347 5.325086 4.798554 1.451006 16 17 18 19 20 16 C 0.000000 17 C 1.445617 0.000000 18 H 3.091396 3.090498 0.000000 19 H 1.078086 2.276368 3.815729 0.000000 20 H 2.277450 1.077698 3.816827 2.782530 0.000000 21 H 2.950677 2.950754 1.864528 3.927199 3.927265 22 O 2.317520 1.416626 2.071872 3.273337 2.060696 23 O 1.417410 2.317328 2.071653 2.060605 3.274476 21 22 23 21 H 0.000000 22 O 2.083350 0.000000 23 O 2.083454 2.326007 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): 1.9634674 1.0898058 1.0012464 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 382.5440347201 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= -0.000018 0.000001 -0.000153 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173009318250E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.95D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.89D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.37D-06 Max=8.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.74D-07 Max=2.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=5.73D-08 Max=5.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.00D-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 -0.003419201 0.010433200 0.007942339 2 6 -0.003382185 -0.010467403 0.007868350 3 6 -0.030323342 -0.008536910 -0.031041064 4 6 0.001778101 0.000221291 0.000298775 5 6 0.001786381 -0.000206909 0.000291203 6 6 -0.030263092 0.008596701 -0.030903258 7 1 0.002460918 -0.000598849 0.000907361 8 1 0.002458116 0.000609454 0.000905099 9 1 -0.000019069 -0.000205084 0.000171262 10 1 0.000751216 -0.000138031 -0.000123883 11 1 0.000747480 0.000142587 -0.000125300 12 1 -0.000044440 0.000208056 0.000155055 13 1 -0.000336027 -0.000228057 0.000611195 14 1 -0.000342052 0.000224307 0.000616346 15 6 0.002316998 0.000005655 -0.001004610 16 6 0.030714482 0.018519490 0.026440741 17 6 0.030679588 -0.018584490 0.026305834 18 1 0.000197887 0.000000598 -0.000146226 19 1 -0.003031096 -0.001937150 -0.002570781 20 1 -0.003040872 0.001937997 -0.002588367 21 1 0.000031322 -0.000000951 -0.000044955 22 8 0.000137613 0.001452035 -0.001992796 23 8 0.000141277 -0.001447535 -0.001972320 ------------------------------------------------------------------- Cartesian Forces: Max 0.031041064 RMS 0.010976014 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 = 0.000017674 at pt 28 Maximum DWI gradient std dev = 0.006656858 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 0.77362 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633976 -0.687514 1.460489 2 6 0 0.630653 0.679308 1.463496 3 6 0 0.975042 1.341772 0.237665 4 6 0 2.120255 0.775623 -0.575863 5 6 0 2.123475 -0.767762 -0.579931 6 6 0 0.982893 -1.343049 0.232910 7 1 0 0.224908 -1.267560 2.281497 8 1 0 0.219404 1.253970 2.287084 9 1 0 0.867270 2.426342 0.193340 10 1 0 2.069169 1.161257 -1.612107 11 1 0 2.071687 -1.148162 -1.618110 12 1 0 0.877566 -2.427292 0.181691 13 1 0 3.089397 -1.135817 -0.179317 14 1 0 3.083622 1.145612 -0.171026 15 6 0 -2.362556 -0.002282 0.322243 16 6 0 -0.533909 0.732509 -0.913293 17 6 0 -0.534013 -0.728139 -0.918005 18 1 0 -3.408007 -0.002475 -0.011467 19 1 0 -0.318869 1.385650 -1.746153 20 1 0 -0.315066 -1.378043 -1.751837 21 1 0 -2.199410 -0.005062 1.408093 22 8 0 -1.710056 -1.162970 -0.253313 23 8 0 -1.712311 1.162091 -0.247625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366830 0.000000 3 C 2.393664 1.435313 0.000000 4 C 2.914880 2.527287 1.514551 0.000000 5 C 2.527520 2.915154 2.537222 1.543394 0.000000 6 C 1.434719 2.393396 2.684836 2.537021 1.514131 7 H 1.085285 2.150361 3.398318 3.991422 3.470176 8 H 2.150463 1.085200 2.186051 3.469657 3.991574 9 H 3.369895 2.172881 1.090813 2.210547 3.518281 10 H 3.862458 3.429422 2.156700 1.106853 2.188481 11 H 3.428845 3.861673 3.293372 2.188512 1.106888 12 H 2.172898 3.369711 3.770739 3.518072 2.210519 13 H 2.986474 3.469717 3.283720 2.179470 1.108585 14 H 3.467413 2.984318 2.156760 1.108540 2.179469 15 C 3.277858 3.275107 3.599055 4.637599 4.639434 16 C 3.002543 2.647293 1.993198 2.675874 3.069793 17 C 2.650110 3.001483 2.810222 3.069772 2.679198 18 H 4.355866 4.353289 4.591317 5.611209 5.613030 19 H 3.935540 3.420871 2.368895 2.773272 3.458656 20 H 3.420022 3.932613 3.608308 3.457164 2.773498 21 H 2.914887 2.912163 3.641567 4.817163 4.818846 22 O 2.942391 3.438073 3.704665 4.305051 3.867664 23 O 3.441476 2.941172 2.736724 3.865962 4.306741 6 7 8 9 10 6 C 0.000000 7 H 2.185623 0.000000 8 H 3.398095 2.521542 0.000000 9 H 3.771371 4.291613 2.485548 0.000000 10 H 3.294788 4.945766 4.316702 2.510904 0.000000 11 H 2.156323 4.316455 4.944869 4.184381 2.309428 12 H 1.090550 2.485986 4.291567 4.853659 4.185130 13 H 2.156440 3.778658 4.475609 4.214938 2.893147 14 H 3.281715 4.473311 3.775949 2.585584 1.762406 15 C 3.605227 3.483471 3.479265 4.043094 4.973502 16 C 2.814677 3.844836 3.328936 2.461100 2.729135 17 C 2.000931 3.332229 3.843044 3.626215 3.290616 18 H 4.597485 4.478415 4.474383 4.921290 5.823726 19 H 3.613457 4.853574 4.071127 2.500319 2.402300 20 H 2.371739 4.070818 4.850364 4.433393 3.485993 21 H 3.646685 2.869504 2.865039 4.097789 5.357487 22 O 2.742411 3.190656 4.002254 4.441314 4.640139 23 O 3.710898 4.006554 3.188215 2.906376 4.020125 11 12 13 14 15 11 H 0.000000 12 H 2.510255 0.000000 13 H 1.762388 2.586586 0.000000 14 H 2.894730 4.213873 2.281452 0.000000 15 C 4.973984 4.049545 5.591087 5.587649 0.000000 16 C 3.289805 3.629819 4.142186 3.715931 2.326031 17 C 2.730611 2.467591 3.720344 4.142004 2.325651 18 H 5.824169 4.927797 6.597643 6.594301 1.097420 19 H 3.485879 4.436954 4.519850 3.757071 3.221998 20 H 2.401524 2.502364 3.757906 4.518725 3.222846 21 H 5.357877 4.103540 5.636484 5.632769 1.098041 22 O 4.020506 2.912649 4.800100 5.321247 1.450592 23 O 4.640489 4.446959 5.323668 4.796573 1.450287 16 17 18 19 20 16 C 0.000000 17 C 1.460655 0.000000 18 H 3.100634 3.099717 0.000000 19 H 1.080042 2.280399 3.805102 0.000000 20 H 2.281551 1.079624 3.806226 2.763701 0.000000 21 H 2.950718 2.950782 1.864367 3.926803 3.926956 22 O 2.326314 1.419144 2.070816 3.264880 2.058598 23 O 1.419961 2.326105 2.070596 2.058457 3.266072 21 22 23 21 H 0.000000 22 O 2.083383 0.000000 23 O 2.083485 2.325069 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): 1.9667794 1.0927203 1.0035712 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 382.6935351670 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000006 0.000001 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250145273520E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.42D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.92D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.35D-08 Max=3.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.10D-09 Max=5.66D-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 -0.003733159 0.009899361 0.008257453 2 6 -0.003707595 -0.009928581 0.008167098 3 6 -0.037022866 -0.010662810 -0.036132342 4 6 0.001671109 0.000175426 0.000210906 5 6 0.001686438 -0.000158469 0.000203101 6 6 -0.037003210 0.010744153 -0.036005248 7 1 0.003055308 -0.000763350 0.001067075 8 1 0.003050036 0.000777071 0.001063165 9 1 -0.000124315 -0.000306911 0.000100344 10 1 0.000993427 -0.000175949 -0.000154795 11 1 0.000989490 0.000182197 -0.000156855 12 1 -0.000155497 0.000310250 0.000081332 13 1 -0.000531658 -0.000333012 0.000872702 14 1 -0.000539759 0.000327735 0.000879040 15 6 0.003106323 0.000003383 -0.001266477 16 6 0.036704986 0.020530596 0.031624935 17 6 0.036717791 -0.020631752 0.031502370 18 1 0.000263271 0.000000856 -0.000189376 19 1 -0.003336330 -0.002411745 -0.002657192 20 1 -0.003356692 0.002416299 -0.002682302 21 1 0.000045700 -0.000000974 -0.000055134 22 8 0.000606699 0.001822204 -0.002374873 23 8 0.000620505 -0.001815979 -0.002354926 ------------------------------------------------------------------- Cartesian Forces: Max 0.037022866 RMS 0.012952559 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 = 0.000015474 at pt 45 Maximum DWI gradient std dev = 0.004617624 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.03147 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632711 -0.684337 1.463210 2 6 0 0.629395 0.676123 1.466184 3 6 0 0.961733 1.337895 0.224959 4 6 0 2.120752 0.775668 -0.575814 5 6 0 2.123978 -0.767802 -0.579884 6 6 0 0.969579 -1.339140 0.220242 7 1 0 0.238049 -1.270932 2.286044 8 1 0 0.232518 1.257402 2.291613 9 1 0 0.866461 2.424983 0.193484 10 1 0 2.073587 1.160515 -1.612764 11 1 0 2.076090 -1.147391 -1.618777 12 1 0 0.876624 -2.425915 0.181755 13 1 0 3.086852 -1.137353 -0.175273 14 1 0 3.081042 1.147122 -0.166956 15 6 0 -2.361388 -0.002282 0.321781 16 6 0 -0.520857 0.739503 -0.901990 17 6 0 -0.520946 -0.735174 -0.906737 18 1 0 -3.406825 -0.002471 -0.012301 19 1 0 -0.332214 1.375584 -1.756940 20 1 0 -0.328509 -1.367950 -1.762738 21 1 0 -2.199194 -0.005066 1.407854 22 8 0 -1.709824 -1.162471 -0.253945 23 8 0 -1.712074 1.161593 -0.248252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360467 0.000000 3 C 2.393938 1.445348 0.000000 4 C 2.916075 2.530575 1.516793 0.000000 5 C 2.530824 2.916349 2.536246 1.543479 0.000000 6 C 1.444720 2.393613 2.677050 2.536004 1.516333 7 H 1.084854 2.148568 3.402612 3.990410 3.467479 8 H 2.148664 1.084771 2.193009 3.466933 3.990559 9 H 3.366706 2.175886 1.091709 2.210272 3.517573 10 H 3.865387 3.435149 2.155206 1.107067 2.188101 11 H 3.434590 3.864598 3.289043 2.188133 1.107105 12 H 2.175940 3.366530 3.765020 3.517372 2.210277 13 H 2.985407 3.467300 3.286817 2.180236 1.107883 14 H 3.464968 2.983213 2.163669 1.107835 2.180232 15 C 3.276079 3.273327 3.584491 4.636859 4.638698 16 C 2.992025 2.633505 1.956057 2.661916 3.061188 17 C 2.636315 2.990953 2.788671 3.061164 2.665243 18 H 4.354300 4.351721 4.575715 5.610450 5.612277 19 H 3.942552 3.435472 2.367201 2.787830 3.465896 20 H 3.434824 3.939766 3.596840 3.464501 2.788192 21 H 2.912758 2.910040 3.632387 4.817304 4.818991 22 O 2.943587 3.436745 3.690310 4.305031 3.867820 23 O 3.440142 2.942355 2.721076 3.866108 4.306720 6 7 8 9 10 6 C 0.000000 7 H 2.192562 0.000000 8 H 3.402333 2.528347 0.000000 9 H 3.765630 4.293425 2.483399 0.000000 10 H 3.290443 4.947913 4.317763 2.513676 0.000000 11 H 2.154791 4.317556 4.947013 4.184417 2.307915 12 H 1.091422 2.483908 4.293391 4.850923 4.185152 13 H 2.163329 3.767175 4.468512 4.213829 2.893661 14 H 3.284767 4.466185 3.764413 2.582095 1.762244 15 C 3.590660 3.496409 3.492190 4.040678 4.976300 16 C 2.793128 3.844652 3.321881 2.442449 2.722791 17 C 1.963803 3.325201 3.842852 3.622427 3.289942 18 H 4.581885 4.491825 4.487775 4.918928 5.826572 19 H 3.601894 4.865693 4.089458 2.518375 2.419694 20 H 2.370248 4.089381 4.862612 4.431828 3.490801 21 H 3.637485 2.883364 2.878903 4.096104 5.360911 22 O 2.726768 3.202735 4.013520 4.439286 4.642936 23 O 3.696541 4.017812 3.200240 2.905190 4.024069 11 12 13 14 15 11 H 0.000000 12 H 2.513018 0.000000 13 H 1.762227 2.583210 0.000000 14 H 2.895255 4.212796 2.284497 0.000000 15 C 4.976771 4.047015 5.587375 5.583908 0.000000 16 C 3.289117 3.625925 4.131134 3.698663 2.331397 17 C 2.724247 2.448800 3.703106 4.130936 2.331011 18 H 5.827003 4.925309 6.594115 6.590743 1.097520 19 H 3.490619 4.435225 4.528413 3.772341 3.215142 20 H 2.418981 2.520454 3.773316 4.527377 3.216033 21 H 5.361292 4.101766 5.632996 5.629250 1.098121 22 O 4.024443 2.911329 4.797387 5.319227 1.449839 23 O 4.643268 4.444826 5.321670 4.793827 1.449534 16 17 18 19 20 16 C 0.000000 17 C 1.474685 0.000000 18 H 3.109804 3.108885 0.000000 19 H 1.082185 2.283367 3.794210 0.000000 20 H 2.284566 1.081746 3.795338 2.743542 0.000000 21 H 2.950691 2.950747 1.864194 3.925268 3.925502 22 O 2.334761 1.422023 2.069735 3.255537 2.055897 23 O 1.422860 2.334548 2.069516 2.055711 3.256763 21 22 23 21 H 0.000000 22 O 2.083421 0.000000 23 O 2.083522 2.324071 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): 1.9704610 1.0958634 1.0060275 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 382.8710686097 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000033 0.000001 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337059170996E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.80D-03 Max=2.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.55D-04 Max=4.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=2.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.72D-06 Max=5.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.84D-07 Max=9.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.32D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.43D-09 Max=3.57D-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 -0.003721036 0.008405641 0.007662504 2 6 -0.003710366 -0.008424688 0.007563663 3 6 -0.041652477 -0.012283464 -0.038729466 4 6 0.001218489 0.000097053 0.000062245 5 6 0.001239150 -0.000078859 0.000054402 6 6 -0.041705396 0.012391039 -0.038642233 7 1 0.003494435 -0.000881856 0.001130412 8 1 0.003486552 0.000898228 0.001125096 9 1 -0.000285285 -0.000420522 -0.000032377 10 1 0.001212426 -0.000193412 -0.000169428 11 1 0.001209005 0.000201323 -0.000172313 12 1 -0.000320187 0.000424376 -0.000052630 13 1 -0.000751975 -0.000430520 0.001145884 14 1 -0.000761350 0.000423239 0.001152509 15 6 0.003830798 0.000000081 -0.001475168 16 6 0.040380746 0.020742479 0.034903337 17 6 0.040465031 -0.020885693 0.034821274 18 1 0.000323933 0.000000964 -0.000225287 19 1 -0.003294661 -0.002749435 -0.002416241 20 1 -0.003323954 0.002758016 -0.002445371 21 1 0.000062124 -0.000000807 -0.000063440 22 8 0.001289879 0.002108822 -0.002607094 23 8 0.001314121 -0.002102005 -0.002590277 ------------------------------------------------------------------- Cartesian Forces: Max 0.041705396 RMS 0.014118169 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 = 0.000011447 at pt 45 Maximum DWI gradient std dev = 0.003379259 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.28932 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631558 -0.681889 1.465490 2 6 0 0.628243 0.673671 1.468432 3 6 0 0.947997 1.333801 0.212461 4 6 0 2.121036 0.775684 -0.575817 5 6 0 2.124269 -0.767812 -0.579890 6 6 0 0.955813 -1.335008 0.207763 7 1 0 0.251848 -1.274479 2.290420 8 1 0 0.246283 1.261015 2.295967 9 1 0 0.865024 2.423268 0.193052 10 1 0 2.078526 1.159789 -1.613413 11 1 0 2.081019 -1.146632 -1.619439 12 1 0 0.875050 -2.424182 0.181245 13 1 0 3.083607 -1.139139 -0.170434 14 1 0 3.077761 1.148876 -0.162092 15 6 0 -2.360068 -0.002282 0.321286 16 6 0 -0.507688 0.745968 -0.890545 17 6 0 -0.507737 -0.741692 -0.895309 18 1 0 -3.405492 -0.002468 -0.013211 19 1 0 -0.344165 1.365027 -1.765756 20 1 0 -0.340582 -1.357355 -1.771671 21 1 0 -2.198924 -0.005068 1.407602 22 8 0 -1.709424 -1.161941 -0.254581 23 8 0 -1.711668 1.161064 -0.248885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355568 0.000000 3 C 2.394415 1.454468 0.000000 4 C 2.917191 2.533337 1.519506 0.000000 5 C 2.533603 2.917463 2.535392 1.543505 0.000000 6 C 1.453817 2.394030 2.668824 2.535106 1.519012 7 H 1.084367 2.147703 3.406708 3.989029 3.464297 8 H 2.147791 1.084288 2.199704 3.463725 3.989175 9 H 3.363867 2.178015 1.092794 2.209809 3.516550 10 H 3.868480 3.440553 2.154575 1.107226 2.187671 11 H 3.440016 3.867688 3.285140 2.187704 1.107266 12 H 2.178109 3.363697 3.758820 3.516357 2.209849 13 H 2.982930 3.464243 3.289813 2.181153 1.107189 14 H 3.461884 2.980700 2.170341 1.107142 2.181146 15 C 3.274278 3.271523 3.569350 4.635766 4.637611 16 C 2.981201 2.619225 1.918643 2.647664 3.052086 17 C 2.622011 2.980097 2.766584 3.052041 2.650967 18 H 4.352693 4.350108 4.559540 5.609327 5.611161 19 H 3.947512 3.447249 2.363050 2.800089 3.471087 20 H 3.446814 3.944865 3.583230 3.469796 2.800606 21 H 2.910853 2.908137 3.622712 4.817217 4.818910 22 O 2.944366 3.435539 3.675424 4.304649 3.867604 23 O 3.438934 2.943112 2.704902 3.865879 4.306336 6 7 8 9 10 6 C 0.000000 7 H 2.199248 0.000000 8 H 3.406371 2.535506 0.000000 9 H 3.759400 4.295145 2.481113 0.000000 10 H 3.286514 4.949983 4.318636 2.516403 0.000000 11 H 2.154122 4.318473 4.949083 4.184250 2.306430 12 H 1.092486 2.481697 4.295122 4.847474 4.184972 13 H 2.170002 3.754062 4.460301 4.212478 2.894382 14 H 3.287725 4.457943 3.751253 2.578062 1.762078 15 C 3.575488 3.509712 3.505474 4.037444 4.979417 16 C 2.771024 3.844170 3.314756 2.423191 2.717037 17 C 1.926336 3.318087 3.842346 3.617454 3.289386 18 H 4.565684 4.505648 4.501572 4.915693 5.829746 19 H 3.588162 4.875940 4.105733 2.533564 2.436137 20 H 2.366283 4.105902 4.872982 4.427949 3.494730 21 H 3.627770 2.897767 2.893302 4.093864 5.364700 22 O 2.710572 3.215009 4.025021 4.436426 4.646011 23 O 3.681624 4.029310 3.212449 2.903068 4.028338 11 12 13 14 15 11 H 0.000000 12 H 2.515741 0.000000 13 H 1.762060 2.579290 0.000000 14 H 2.895982 4.211479 2.288038 0.000000 15 C 4.979880 4.043662 5.582816 5.579320 0.000000 16 C 3.288559 3.620849 4.119416 3.680818 2.336606 17 C 2.718455 2.429371 3.685263 4.119181 2.336228 18 H 5.830169 4.921946 6.589776 6.586374 1.097633 19 H 3.494475 4.431185 4.534923 3.785239 3.207670 20 H 2.435514 2.535698 3.786377 4.533984 3.208586 21 H 5.365077 4.099437 5.628628 5.624850 1.098206 22 O 4.028713 2.909073 4.793824 5.316537 1.449058 23 O 4.646327 4.441859 5.318999 4.790230 1.448756 16 17 18 19 20 16 C 0.000000 17 C 1.487667 0.000000 18 H 3.118836 3.117937 0.000000 19 H 1.084421 2.285322 3.783276 0.000000 20 H 2.286542 1.083971 3.784386 2.722390 0.000000 21 H 2.950562 2.950614 1.864006 3.922689 3.922996 22 O 2.342805 1.425199 2.068643 3.245481 2.052676 23 O 1.426043 2.342604 2.068427 2.052453 3.246720 21 22 23 21 H 0.000000 22 O 2.083462 0.000000 23 O 2.083562 2.323013 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): 1.9745562 1.0992526 1.0086332 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 383.0795042269 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000063 0.000001 -0.000024 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429355046012E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.19D-04 Max=3.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.91D-07 Max=6.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.08D-08 Max=8.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.61D-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 -0.003526075 0.006711399 0.006595645 2 6 -0.003529231 -0.006717961 0.006495194 3 6 -0.044599141 -0.013409762 -0.039633102 4 6 0.000533232 0.000009802 -0.000094036 5 6 0.000555757 0.000008696 -0.000102104 6 6 -0.044749291 0.013549470 -0.039607950 7 1 0.003811425 -0.000959868 0.001121617 8 1 0.003800946 0.000978407 0.001115356 9 1 -0.000476017 -0.000527170 -0.000196152 10 1 0.001400506 -0.000189918 -0.000167401 11 1 0.001398410 0.000199392 -0.000171253 12 1 -0.000513301 0.000532111 -0.000216890 13 1 -0.000978245 -0.000511167 0.001413179 14 1 -0.000987850 0.000501480 0.001419030 15 6 0.004480729 -0.000003628 -0.001634260 16 6 0.042275151 0.019887191 0.036745659 17 6 0.042445266 -0.020076653 0.036723173 18 1 0.000379500 0.000000874 -0.000255120 19 1 -0.003018368 -0.002954432 -0.002005806 20 1 -0.003053540 0.002966304 -0.002034943 21 1 0.000080577 -0.000000499 -0.000070167 22 8 0.002118815 0.002324025 -0.002725888 23 8 0.002150743 -0.002318094 -0.002713782 ------------------------------------------------------------------- Cartesian Forces: Max 0.044749291 RMS 0.014709212 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 = 0.000008373 at pt 45 Maximum DWI gradient std dev = 0.002546234 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.54718 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630510 -0.680020 1.467345 2 6 0 0.627192 0.671802 1.470256 3 6 0 0.933896 1.329528 0.200179 4 6 0 2.121076 0.775673 -0.575866 5 6 0 2.124315 -0.767795 -0.579941 6 6 0 0.941648 -1.330686 0.195476 7 1 0 0.266304 -1.278166 2.294559 8 1 0 0.260696 1.264772 2.300082 9 1 0 0.862896 2.421221 0.192010 10 1 0 2.083979 1.159128 -1.614015 11 1 0 2.086468 -1.145934 -1.620057 12 1 0 0.872782 -2.422113 0.180125 13 1 0 3.079618 -1.141144 -0.164751 14 1 0 3.073738 1.150840 -0.156391 15 6 0 -2.358591 -0.002284 0.320761 16 6 0 -0.494469 0.751911 -0.878986 17 6 0 -0.494452 -0.747701 -0.883746 18 1 0 -3.403995 -0.002465 -0.014200 19 1 0 -0.354537 1.354142 -1.772651 20 1 0 -0.351087 -1.346425 -1.778673 21 1 0 -2.198589 -0.005070 1.407334 22 8 0 -1.708829 -1.161382 -0.255219 23 8 0 -1.711065 1.160506 -0.249521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351830 0.000000 3 C 2.395002 1.462794 0.000000 4 C 2.918140 2.535566 1.522628 0.000000 5 C 2.535851 2.918412 2.534650 1.543477 0.000000 6 C 1.462129 2.394557 2.660229 2.534318 1.522110 7 H 1.083839 2.147578 3.410597 3.987201 3.460554 8 H 2.147657 1.083764 2.206124 3.459958 3.987348 9 H 3.361277 2.179435 1.094030 2.209180 3.515240 10 H 3.871668 3.445641 2.154768 1.107324 2.187228 11 H 3.445132 3.870876 3.281705 2.187260 1.107367 12 H 2.179568 3.361110 3.752192 3.515053 2.209254 13 H 2.979010 3.460406 3.292645 2.182202 1.106515 14 H 3.458024 2.976751 2.176693 1.106469 2.182191 15 C 3.272415 3.269653 3.553693 4.634282 4.636132 16 C 2.970063 2.604512 1.881081 2.633158 3.042527 17 C 2.607249 2.968906 2.744075 3.042441 2.636407 18 H 4.351010 4.348415 4.542847 5.607796 5.609635 19 H 3.950406 3.456274 2.356422 2.809908 3.474174 20 H 3.456047 3.947887 3.567598 3.472987 2.810585 21 H 2.909117 2.906399 3.612594 4.816861 4.818560 22 O 2.944731 3.434359 3.660057 4.303855 3.866956 23 O 3.437752 2.943452 2.688237 3.865217 4.305539 6 7 8 9 10 6 C 0.000000 7 H 2.205673 0.000000 8 H 3.410200 2.542951 0.000000 9 H 3.752735 4.296755 2.478707 0.000000 10 H 3.283040 4.951898 4.319222 2.519057 0.000000 11 H 2.154276 4.319108 4.951004 4.183935 2.305071 12 H 1.093705 2.479367 4.296742 4.843359 4.184641 13 H 2.176374 3.739213 4.450860 4.210888 2.895326 14 H 3.290530 4.448473 3.736368 2.573533 1.761918 15 C 3.559765 3.523326 3.519063 4.033353 4.982837 16 C 2.748475 3.843355 3.307533 2.403346 2.711916 17 C 1.888644 3.310856 3.841491 3.611331 3.289011 18 H 4.548928 4.519831 4.515722 4.911531 5.833230 19 H 3.572383 4.884331 4.119909 2.545721 2.451440 20 H 2.359805 4.120322 4.881483 4.421821 3.497779 21 H 3.617589 2.912669 2.908192 4.091038 5.368826 22 O 2.693849 3.227407 4.036684 4.432700 4.649353 23 O 3.666190 4.040972 3.224777 2.899936 4.032891 11 12 13 14 15 11 H 0.000000 12 H 2.518396 0.000000 13 H 1.761898 2.574868 0.000000 14 H 2.896928 4.209922 2.292007 0.000000 15 C 4.983297 4.039445 5.577350 5.573828 0.000000 16 C 3.288197 3.614626 4.107053 3.662429 2.341613 17 C 2.713280 2.409316 3.666841 4.106760 2.341260 18 H 5.833651 4.917649 6.584565 6.581136 1.097756 19 H 3.497452 4.424900 4.539297 3.795615 3.199765 20 H 2.450924 2.547911 3.796923 4.538453 3.200689 21 H 5.369207 4.096518 5.623307 5.619501 1.098293 22 O 4.033274 2.905801 4.789344 5.313105 1.448258 23 O 4.649655 4.438019 5.315583 4.785719 1.447961 16 17 18 19 20 16 C 0.000000 17 C 1.499619 0.000000 18 H 3.127664 3.126808 0.000000 19 H 1.086692 2.286366 3.772496 0.000000 20 H 2.287577 1.086240 3.773571 2.700576 0.000000 21 H 2.950306 2.950362 1.863805 3.919220 3.919584 22 O 2.350414 1.428597 2.067551 3.234898 2.049053 23 O 1.429434 2.350243 2.067339 2.048802 3.236132 21 22 23 21 H 0.000000 22 O 2.083508 0.000000 23 O 2.083606 2.321896 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): 1.9790752 1.1028963 1.0113995 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 383.3201491282 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000096 0.000002 0.000019 Rot= 1.000000 -0.000001 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523901381873E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.57D-07 Max=4.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=6.48D-08 Max=5.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.95D-09 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.35D-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 -0.003233449 0.005172955 0.005331965 2 6 -0.003246874 -0.005166261 0.005236179 3 6 -0.046128331 -0.014052329 -0.039340696 4 6 -0.000295833 -0.000072712 -0.000225263 5 6 -0.000276028 0.000090985 -0.000233990 6 6 -0.046394704 0.014230507 -0.039395237 7 1 0.004031489 -0.001003333 0.001060587 8 1 0.004018530 0.001023505 0.001054024 9 1 -0.000675544 -0.000614297 -0.000366581 10 1 0.001552626 -0.000167799 -0.000149464 11 1 0.001552638 0.000178673 -0.000154340 12 1 -0.000714550 0.000621037 -0.000387559 13 1 -0.001197361 -0.000570114 0.001661484 14 1 -0.001205961 0.000557699 0.001665441 15 6 0.005052746 -0.000007545 -0.001748223 16 6 0.042750535 0.018432563 0.037450427 17 6 0.043014974 -0.018670822 0.037500937 18 1 0.000430006 0.000000549 -0.000280016 19 1 -0.002600319 -0.003043128 -0.001534286 20 1 -0.002637765 0.003056792 -0.001559722 21 1 0.000100970 -0.000000080 -0.000075605 22 8 0.003033298 0.002475810 -0.002758128 23 8 0.003068906 -0.002472654 -0.002751936 ------------------------------------------------------------------- Cartesian Forces: Max 0.046394704 RMS 0.014866722 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 = 0.000006544 at pt 45 Maximum DWI gradient std dev = 0.002019340 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.80504 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629561 -0.678594 1.468798 2 6 0 0.626238 0.670380 1.471681 3 6 0 0.919490 1.325119 0.188115 4 6 0 2.120844 0.775639 -0.575949 5 6 0 2.124089 -0.767755 -0.580027 6 6 0 0.927140 -1.326216 0.183381 7 1 0 0.281447 -1.281968 2.298410 8 1 0 0.275787 1.268650 2.303909 9 1 0 0.860036 2.418888 0.190353 10 1 0 2.089935 1.158578 -1.614529 11 1 0 2.092428 -1.145341 -1.620591 12 1 0 0.869774 -2.419749 0.178388 13 1 0 3.074844 -1.143328 -0.158187 14 1 0 3.068936 1.152973 -0.149818 15 6 0 -2.356945 -0.002287 0.320207 16 6 0 -0.481266 0.757357 -0.867344 17 6 0 -0.481152 -0.753228 -0.872076 18 1 0 -3.402319 -0.002464 -0.015274 19 1 0 -0.363239 1.343061 -1.777762 20 1 0 -0.359925 -1.335295 -1.783873 21 1 0 -2.198175 -0.005069 1.407048 22 8 0 -1.708015 -1.160793 -0.255857 23 8 0 -1.710243 1.159918 -0.250158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348980 0.000000 3 C 2.395636 1.470450 0.000000 4 C 2.918854 2.537265 1.526098 0.000000 5 C 2.537567 2.919125 2.534013 1.543402 0.000000 6 C 1.469783 2.395130 2.651350 2.533635 1.525568 7 H 1.083282 2.148028 3.414286 3.984855 3.456175 8 H 2.148098 1.083212 2.212268 3.455559 3.985004 9 H 3.358859 2.180308 1.095386 2.208421 3.513688 10 H 3.874893 3.450425 2.155737 1.107360 2.186805 11 H 3.449950 3.874107 3.278777 2.186835 1.107405 12 H 2.180477 3.358692 3.745211 3.513503 2.208526 13 H 2.973628 3.455673 3.295255 2.183363 1.105866 14 H 3.453275 2.971351 2.182648 1.105824 2.183349 15 C 3.270454 3.267683 3.537581 4.632371 4.634223 16 C 2.958623 2.589434 1.843493 2.618440 3.032556 17 C 2.592092 2.957392 2.721274 3.032410 2.621599 18 H 4.349216 4.346611 4.525691 5.605812 5.607655 19 H 3.951315 3.462722 2.347422 2.817267 3.475185 20 H 3.462688 3.948908 3.550133 3.474095 2.818097 21 H 2.907497 2.904775 3.602087 4.816192 4.817896 22 O 2.944693 3.433121 3.644264 4.302603 3.865823 23 O 3.436512 2.943386 2.671118 3.864070 4.304281 6 7 8 9 10 6 C 0.000000 7 H 2.211837 0.000000 8 H 3.413829 2.550630 0.000000 9 H 3.745711 4.298256 2.476190 0.000000 10 H 3.280057 4.953583 4.319422 2.521632 0.000000 11 H 2.155210 4.319362 4.952701 4.183544 2.303929 12 H 1.095048 2.476926 4.298249 4.838662 4.184229 13 H 2.182372 3.722520 4.440076 4.209066 2.896506 14 H 3.293128 4.437663 3.719656 2.568559 1.761775 15 C 3.543546 3.537228 3.532935 4.028389 4.986537 16 C 2.725602 3.842210 3.300212 2.382960 2.707460 17 C 1.850835 3.303498 3.840290 3.604145 3.288880 18 H 4.531666 4.534357 4.530210 4.906414 5.836993 19 H 3.554744 4.890969 4.132062 2.554854 2.465511 20 H 2.350895 4.132703 4.888212 4.413588 3.499985 21 H 3.606990 2.928058 2.923560 4.087612 5.373257 22 O 2.676628 3.239896 4.048465 4.428104 4.652945 23 O 3.650288 4.052757 3.237190 2.895753 4.037680 11 12 13 14 15 11 H 0.000000 12 H 2.520977 0.000000 13 H 1.761752 2.569993 0.000000 14 H 2.898101 4.208132 2.296324 0.000000 15 C 4.987002 4.034346 5.570921 5.567381 0.000000 16 C 3.288092 3.607336 4.094072 3.643527 2.346381 17 C 2.708753 2.388675 3.647865 4.093701 2.346071 18 H 5.837419 4.912388 6.578422 6.574973 1.097886 19 H 3.499594 4.416513 4.541538 3.803441 3.191598 20 H 2.465113 2.557083 3.804910 4.540782 3.192514 21 H 5.373648 4.092993 5.616967 5.613141 1.098381 22 O 4.038082 2.901472 4.783888 5.308863 1.447445 23 O 4.653237 4.433301 5.311352 4.780237 1.447156 16 17 18 19 20 16 C 0.000000 17 C 1.510593 0.000000 18 H 3.136224 3.135438 0.000000 19 H 1.088963 2.286614 3.762022 0.000000 20 H 2.287781 1.088518 3.763049 2.678365 0.000000 21 H 2.949903 2.949969 1.863591 3.915030 3.915436 22 O 2.357569 1.432141 2.066463 3.223958 2.045148 23 O 1.432954 2.357451 2.066258 2.044880 3.225171 21 22 23 21 H 0.000000 22 O 2.083557 0.000000 23 O 2.083652 2.320719 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): 1.9840045 1.1067989 1.0143337 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 383.5933644307 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000129 0.000002 0.000059 Rot= 1.000000 -0.000001 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618268051404E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.93D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 36 RMS=5.07D-08 Max=4.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.84D-09 Max=5.65D-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 -0.002885841 0.003902501 0.004025558 2 6 -0.002904805 -0.003882498 0.003940565 3 6 -0.046393472 -0.014218278 -0.038116142 4 6 -0.001201192 -0.000143307 -0.000313488 5 6 -0.001189433 0.000161169 -0.000323537 6 6 -0.046789817 0.014440752 -0.038263805 7 1 0.004170359 -0.001017347 0.000962519 8 1 0.004155136 0.001038550 0.000956471 9 1 -0.000867928 -0.000673856 -0.000526029 10 1 0.001665506 -0.000130499 -0.000117080 11 1 0.001668316 0.000142552 -0.000122954 12 1 -0.000908413 0.000683109 -0.000547332 13 1 -0.001399901 -0.000605227 0.001881133 14 1 -0.001406114 0.000589815 0.001882059 15 6 0.005545579 -0.000011708 -0.001821476 16 6 0.042021699 0.016637253 0.037177398 17 6 0.042384445 -0.016925042 0.037310327 18 1 0.000475372 -0.000000024 -0.000300703 19 1 -0.002111328 -0.003034804 -0.001070403 20 1 -0.002147535 0.003048321 -0.001089171 21 1 0.000123085 0.000000431 -0.000079952 22 8 0.003980714 0.002567269 -0.002721554 23 8 0.004015568 -0.002569133 -0.002722404 ------------------------------------------------------------------- Cartesian Forces: Max 0.046789817 RMS 0.014662522 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= -0.0010765220 Current lowest Hessian eigenvalue = 0.0005780716 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005588 at pt 67 Maximum DWI gradient std dev = 0.001687197 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.06290 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628706 -0.677498 1.469873 2 6 0 0.625377 0.669293 1.472732 3 6 0 0.904832 1.320624 0.176274 4 6 0 2.120313 0.775583 -0.576055 5 6 0 2.123559 -0.767693 -0.580136 6 6 0 0.912335 -1.321642 0.171478 7 1 0 0.297349 -1.285871 2.301939 8 1 0 0.291626 1.272633 2.307418 9 1 0 0.856410 2.416323 0.188092 10 1 0 2.096388 1.158180 -1.614913 11 1 0 2.098898 -1.144896 -1.621000 12 1 0 0.865992 -2.417143 0.176046 13 1 0 3.069235 -1.145655 -0.150693 14 1 0 3.063311 1.155236 -0.142328 15 6 0 -2.355114 -0.002291 0.319621 16 6 0 -0.468143 0.762332 -0.855650 17 6 0 -0.467898 -0.758302 -0.860325 18 1 0 -3.400440 -0.002465 -0.016446 19 1 0 -0.370258 1.331867 -1.781282 20 1 0 -0.367072 -1.324055 -1.787454 21 1 0 -2.197663 -0.005066 1.406741 22 8 0 -1.706956 -1.160176 -0.256496 23 8 0 -1.709175 1.159300 -0.250798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346798 0.000000 3 C 2.396276 1.477542 0.000000 4 C 2.919274 2.538436 1.529857 0.000000 5 C 2.538752 2.919545 2.533480 1.543285 0.000000 6 C 1.476888 2.395710 2.642281 2.533055 1.529329 7 H 1.082704 2.148919 3.417792 3.981914 3.451074 8 H 2.148980 1.082641 2.218130 3.450445 3.982070 9 H 3.356567 2.180778 1.096832 2.207578 3.511951 10 H 3.878107 3.454915 2.157439 1.107330 2.186433 11 H 3.454479 3.877334 3.276397 2.186460 1.107378 12 H 2.180976 3.356393 3.737968 3.511762 2.207707 13 H 2.966747 3.449925 3.297587 2.184614 1.105251 14 H 3.447522 2.964469 2.188125 1.105215 2.184597 15 C 3.268358 3.265581 3.521066 4.629986 4.631838 16 C 2.946905 2.574064 1.805995 2.603547 3.022219 17 C 2.576605 2.945578 2.698307 3.021994 2.606577 18 H 4.347279 4.344665 4.508113 5.603324 5.605167 19 H 3.950378 3.466828 2.336238 2.822228 3.474195 20 H 3.466957 3.948063 3.531047 3.473191 2.823190 21 H 2.905944 2.903217 3.591237 4.815165 4.816871 22 O 2.944256 3.431758 3.628098 4.300845 3.864147 23 O 3.435145 2.942923 2.653574 3.862384 4.302513 6 7 8 9 10 6 C 0.000000 7 H 2.217736 0.000000 8 H 3.417277 2.558516 0.000000 9 H 3.738420 4.299667 2.473570 0.000000 10 H 3.277605 4.954963 4.319137 2.524143 0.000000 11 H 2.156884 4.319132 4.954104 4.183165 2.303085 12 H 1.096490 2.474379 4.299662 4.833490 4.183819 13 H 2.187918 3.703838 4.427814 4.207025 2.897935 14 H 3.295466 4.425380 3.700982 2.563187 1.761663 15 C 3.526876 3.551439 3.547112 4.022547 4.990490 16 C 2.702528 3.840766 3.292819 2.362102 2.703700 17 C 1.813011 3.296034 3.838772 3.596000 3.289053 18 H 4.513931 4.549251 4.545061 4.900321 5.841003 19 H 3.535453 4.896013 4.142350 2.561092 2.478344 20 H 2.339723 4.143193 4.893327 4.403421 3.501414 21 H 3.596016 2.943964 2.939438 4.083576 5.377956 22 O 2.658931 3.252479 4.060363 4.422652 4.656769 23 O 3.633965 4.064660 3.249695 2.890495 4.042663 11 12 13 14 15 11 H 0.000000 12 H 2.523498 0.000000 13 H 1.761635 2.564707 0.000000 14 H 2.899512 4.206122 2.300913 0.000000 15 C 4.990970 4.028355 5.563456 5.559909 0.000000 16 C 3.288309 3.599079 4.080493 3.624137 2.350866 17 C 2.704907 2.367504 3.628351 4.080022 2.350619 18 H 5.841443 4.906135 6.571271 6.567815 1.098020 19 H 3.500968 4.406191 4.541701 3.808774 3.183304 20 H 2.478067 2.563322 3.810384 4.541019 3.184200 21 H 5.378370 4.088852 5.609524 5.605690 1.098467 22 O 4.043097 2.896052 4.777385 5.303735 1.446622 23 O 4.657058 4.427711 5.306227 4.773720 1.446343 16 17 18 19 20 16 C 0.000000 17 C 1.520642 0.000000 18 H 3.144447 3.143760 0.000000 19 H 1.091213 2.286155 3.751946 0.000000 20 H 2.287244 1.090784 3.752917 2.655931 0.000000 21 H 2.949331 2.949414 1.863369 3.910281 3.910713 22 O 2.364251 1.435750 2.065383 3.212790 2.041073 23 O 1.436520 2.364210 2.065187 2.040799 3.213970 21 22 23 21 H 0.000000 22 O 2.083610 0.000000 23 O 2.083700 2.319484 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): 1.9893171 1.1109666 1.0174438 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 383.8991843052 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000163 0.000002 0.000096 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710355891623E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-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=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.11D-09 Max=5.67D-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 -0.002500882 0.002899649 0.002761837 2 6 -0.002520122 -0.002866553 0.002693832 3 6 -0.045463971 -0.013905816 -0.036079493 4 6 -0.002129805 -0.000197973 -0.000348229 5 6 -0.002131894 0.000215534 -0.000360436 6 6 -0.045997592 0.014176752 -0.036328697 7 1 0.004236134 -0.001005591 0.000839109 8 1 0.004218991 0.001027125 0.000834525 9 1 -0.001040713 -0.000700440 -0.000661991 10 1 0.001736576 -0.000081652 -0.000072039 11 1 0.001742726 0.000094606 -0.000078791 12 1 -0.001082648 0.000712825 -0.000683872 13 1 -0.001577955 -0.000615524 0.002064155 14 1 -0.001580277 0.000596912 0.002060938 15 6 0.005956599 -0.000016267 -0.001857175 16 6 0.040199275 0.014631596 0.035990818 17 6 0.040659021 -0.014967164 0.036211312 18 1 0.000515195 -0.000000846 -0.000317399 19 1 -0.001603986 -0.002947415 -0.000655969 20 1 -0.001635914 0.002958663 -0.000665990 21 1 0.000146648 0.000001006 -0.000083325 22 8 0.004912483 0.002597597 -0.002627012 23 8 0.004942113 -0.002607025 -0.002636108 ------------------------------------------------------------------- Cartesian Forces: Max 0.045997592 RMS 0.014125985 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 = 0.000005275 at pt 29 Maximum DWI gradient std dev = 0.001488327 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.32077 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627944 -0.676649 1.470591 2 6 0 0.624610 0.668457 1.473431 3 6 0 0.889968 1.316095 0.164667 4 6 0 2.119448 0.775509 -0.576166 5 6 0 2.122690 -0.767614 -0.580253 6 6 0 0.897270 -1.317014 0.159771 7 1 0 0.314138 -1.289875 2.305123 8 1 0 0.308345 1.276721 2.310589 9 1 0 0.851979 2.413591 0.185244 10 1 0 2.103349 1.157975 -1.615121 11 1 0 2.105891 -1.144639 -1.621236 12 1 0 0.861390 -2.414354 0.173109 13 1 0 3.062718 -1.148087 -0.142189 14 1 0 3.056794 1.157587 -0.133847 15 6 0 -2.353072 -0.002298 0.319001 16 6 0 -0.455164 0.766855 -0.843937 17 6 0 -0.454750 -0.762944 -0.848524 18 1 0 -3.398325 -0.002471 -0.017733 19 1 0 -0.375632 1.320589 -1.783430 20 1 0 -0.372560 -1.312742 -1.789629 21 1 0 -2.197030 -0.005061 1.406408 22 8 0 -1.705618 -1.159530 -0.257134 23 8 0 -1.707831 1.158650 -0.251440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345112 0.000000 3 C 2.396898 1.484154 0.000000 4 C 2.919343 2.539065 1.533847 0.000000 5 C 2.539390 2.919616 2.533052 1.543132 0.000000 6 C 1.483528 2.396276 2.633123 2.532583 1.533340 7 H 1.082111 2.150156 3.421142 3.978289 3.445143 8 H 2.150208 1.082055 2.223694 3.444512 3.978457 9 H 3.354384 2.180967 1.098346 2.206703 3.510094 10 H 3.881274 3.459111 2.159847 1.107233 2.186143 11 H 3.458719 3.880524 3.274619 2.186166 1.107283 12 H 2.181187 3.354195 3.730568 3.509893 2.206849 13 H 2.958283 3.443026 3.299575 2.185936 1.104677 14 H 3.440633 2.956030 2.193028 1.104648 2.185915 15 C 3.266094 3.263312 3.504181 4.627066 4.628911 16 C 2.934939 2.558474 1.768708 2.588513 3.011554 17 C 2.560853 2.933496 2.675299 3.011231 2.591369 18 H 4.345167 4.342548 4.490139 5.600261 5.602096 19 H 3.947756 3.468848 2.323112 2.824893 3.471288 20 H 3.469101 3.945510 3.510560 3.470358 2.825956 21 H 2.904416 2.901684 3.580074 4.813717 4.815422 22 O 2.943421 3.430212 3.611607 4.298522 3.861858 23 O 3.433593 2.942066 2.635621 3.860092 4.300175 6 7 8 9 10 6 C 0.000000 7 H 2.223357 0.000000 8 H 3.420572 2.566609 0.000000 9 H 3.730967 4.301026 2.470850 0.000000 10 H 3.275735 4.955962 4.318256 2.526621 0.000000 11 H 2.159274 4.318306 4.955139 4.182901 2.302623 12 H 1.098007 2.471725 4.301014 4.827969 4.183511 13 H 2.192916 3.682951 4.413885 4.204775 2.899627 14 H 3.297485 4.411441 3.680140 2.557455 1.761598 15 C 3.509780 3.566027 3.561664 4.015814 4.994672 16 C 2.679368 3.839082 3.285414 2.340849 2.700683 17 C 1.775277 3.288516 3.836996 3.587003 3.289601 18 H 4.495739 4.564588 4.560353 4.893224 5.845229 19 H 3.514720 4.899651 4.150993 2.564636 2.490003 20 H 2.326509 4.151996 4.897013 4.391489 3.502145 21 H 3.584692 2.960474 2.955912 4.078918 5.382894 22 O 2.640764 3.265206 4.072416 4.416355 4.660814 23 O 3.617258 4.076721 3.262346 2.884129 4.047804 11 12 13 14 15 11 H 0.000000 12 H 2.525991 0.000000 13 H 1.761564 2.559040 0.000000 14 H 2.901170 4.203901 2.305697 0.000000 15 C 4.995179 4.021451 5.554845 5.551311 0.000000 16 C 3.288921 3.589956 4.066318 3.604268 2.355011 17 C 2.701788 2.345872 3.608299 4.065728 2.354851 18 H 5.845696 4.898855 6.563003 6.559557 1.098155 19 H 3.501658 4.394095 4.539854 3.811724 3.174983 20 H 2.489846 2.566812 3.813437 4.539230 3.175848 21 H 5.383344 4.084074 5.600858 5.597035 1.098549 22 O 4.048283 2.889503 4.769735 5.297622 1.445792 23 O 4.661111 4.421255 5.300104 4.766076 1.445523 16 17 18 19 20 16 C 0.000000 17 C 1.529806 0.000000 18 H 3.152249 3.151692 0.000000 19 H 1.093432 2.285043 3.742306 0.000000 20 H 2.286018 1.093029 3.743218 2.633340 0.000000 21 H 2.948560 2.948668 1.863141 3.905114 3.905557 22 O 2.370429 1.439337 2.064305 3.201474 2.036924 23 O 1.440046 2.370494 2.064120 2.036658 3.202616 21 22 23 21 H 0.000000 22 O 2.083665 0.000000 23 O 2.083747 2.318188 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): 1.9949791 1.1154118 1.0207414 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 384.2377870997 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000198 0.000002 0.000130 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798170393937E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.67D-09 Max=5.25D-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 -0.002081605 0.002123102 0.001591477 2 6 -0.002095611 -0.002077201 0.001546557 3 6 -0.043349179 -0.013102745 -0.033267839 4 6 -0.003036531 -0.000233668 -0.000321266 5 6 -0.003058458 0.000251329 -0.000336660 6 6 -0.044017988 0.013423107 -0.033619793 7 1 0.004230854 -0.000969816 0.000699641 8 1 0.004212301 0.000990895 0.000697615 9 1 -0.001183479 -0.000690255 -0.000765341 10 1 0.001762965 -0.000024776 -0.000016069 11 1 0.001772808 0.000038296 -0.000023473 12 1 -0.001226918 0.000706142 -0.000788099 13 1 -0.001723697 -0.000600126 0.002202619 14 1 -0.001720532 0.000578186 0.002194231 15 6 0.006278999 -0.000021484 -0.001856364 16 6 0.037323518 0.012473139 0.033890832 17 6 0.037871283 -0.012851030 0.034197919 18 1 0.000548567 -0.000001915 -0.000329723 19 1 -0.001116855 -0.002795289 -0.000315591 20 1 -0.001142266 0.002802262 -0.000315776 21 1 0.000171416 0.000001633 -0.000085699 22 8 0.005780027 0.002562530 -0.002480246 23 8 0.005800380 -0.002582316 -0.002498951 ------------------------------------------------------------------- Cartesian Forces: Max 0.044017988 RMS 0.013260876 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 = 0.000005381 at pt 29 Maximum DWI gradient std dev = 0.001402182 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.57864 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627282 -0.675982 1.470964 2 6 0 0.623945 0.667809 1.473792 3 6 0 0.874932 1.311595 0.153316 4 6 0 2.118199 0.775421 -0.576264 5 6 0 2.121429 -0.767519 -0.580357 6 6 0 0.881971 -1.312391 0.148275 7 1 0 0.332036 -1.293994 2.307952 8 1 0 0.326162 1.280926 2.313416 9 1 0 0.846676 2.410767 0.181818 10 1 0 2.110856 1.158012 -1.615092 11 1 0 2.113448 -1.144617 -1.621240 12 1 0 0.855899 -2.411454 0.169583 13 1 0 3.055173 -1.150587 -0.132544 14 1 0 3.049277 1.159986 -0.124251 15 6 0 -2.350775 -0.002306 0.318341 16 6 0 -0.442405 0.770929 -0.832248 17 6 0 -0.441781 -0.767159 -0.836709 18 1 0 -3.395922 -0.002482 -0.019161 19 1 0 -0.379430 1.309198 -1.784441 20 1 0 -0.376450 -1.301335 -1.790625 21 1 0 -2.196240 -0.005053 1.406042 22 8 0 -1.703958 -1.158853 -0.257776 23 8 0 -1.706167 1.157966 -0.252088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343798 0.000000 3 C 2.397496 1.490340 0.000000 4 C 2.918997 2.539115 1.538012 0.000000 5 C 2.539443 2.919272 2.532734 1.542949 0.000000 6 C 1.489761 2.396823 2.623999 2.532227 1.537545 7 H 1.081507 2.151674 3.424367 3.973859 3.438231 8 H 2.151717 1.081460 2.228929 3.437613 3.974045 9 H 3.352320 2.180988 1.099905 2.205859 3.508191 10 H 3.884362 3.463006 2.162952 1.107065 2.185969 11 H 3.462663 3.883649 3.273522 2.185988 1.107116 12 H 2.181221 3.352108 3.723133 3.507971 2.206014 13 H 2.948074 3.434785 3.301136 2.187307 1.104153 14 H 3.432426 2.945881 2.197226 1.104134 2.187283 15 C 3.263618 3.260840 3.486941 4.623516 4.625345 16 C 2.922767 2.542745 1.731771 2.573371 3.000585 17 C 2.544910 2.921185 2.652377 3.000147 2.575997 18 H 4.342839 4.340222 4.471772 5.596519 5.598337 19 H 3.943612 3.469038 2.308318 2.825378 3.466535 20 H 3.469367 3.941413 3.488877 3.465669 2.826501 21 H 2.902867 2.900133 3.568611 4.811763 4.813460 22 O 2.942174 3.428433 3.594828 4.295548 3.858858 23 O 3.431801 2.940806 2.617256 3.857098 4.297179 6 7 8 9 10 6 C 0.000000 7 H 2.228671 0.000000 8 H 3.423748 2.574932 0.000000 9 H 3.723476 4.302389 2.468033 0.000000 10 H 3.274524 4.956492 4.316644 2.529117 0.000000 11 H 2.162376 4.316746 4.955721 4.182880 2.302639 12 H 1.099579 2.468962 4.302362 4.822246 4.183428 13 H 2.197236 3.659517 4.398008 4.202323 2.901604 14 H 3.299110 4.395569 3.656802 2.551388 1.761602 15 C 3.492261 3.581129 3.576730 4.008149 4.999065 16 C 2.656241 3.837254 3.278108 2.319295 2.698485 17 C 1.737754 3.281043 3.835059 3.577253 3.290611 18 H 4.477082 4.580517 4.576238 4.885059 5.849645 19 H 3.492743 4.902089 4.158256 2.565729 2.500612 20 H 2.311510 4.159368 4.899479 4.377930 3.502270 21 H 3.573023 2.977750 2.973143 4.073604 5.388047 22 O 2.622114 3.278185 4.084720 4.409214 4.665081 23 O 3.600196 4.089033 3.275255 2.876594 4.053079 11 12 13 14 15 11 H 0.000000 12 H 2.528508 0.000000 13 H 1.761560 2.553013 0.000000 14 H 2.903092 4.201479 2.310595 0.000000 15 C 4.999614 4.013587 5.544918 5.541423 0.000000 16 C 3.290017 3.580058 4.051525 3.583917 2.358733 17 C 2.699474 2.323855 3.587695 4.050799 2.358685 18 H 5.850153 4.890476 6.553444 6.550035 1.098290 19 H 3.501755 4.380354 4.536056 3.812417 3.166692 20 H 2.500569 2.567774 3.814183 4.535472 3.167518 21 H 5.388549 4.078621 5.590781 5.586999 1.098628 22 O 4.053619 2.881755 4.760786 5.290377 1.444951 23 O 4.665397 4.413927 5.292832 4.757162 1.444694 16 17 18 19 20 16 C 0.000000 17 C 1.538094 0.000000 18 H 3.159516 3.159124 0.000000 19 H 1.095615 2.283275 3.733088 0.000000 20 H 2.284100 1.095248 3.733941 2.610542 0.000000 21 H 2.947546 2.947688 1.862914 3.899646 3.900086 22 O 2.376046 1.442802 2.063219 3.190041 2.032783 23 O 1.443426 2.376249 2.063048 2.032537 3.191145 21 22 23 21 H 0.000000 22 O 2.083720 0.000000 23 O 2.083790 2.316827 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): 2.0009527 1.1201587 1.0242467 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 384.6099391671 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000234 0.000002 0.000164 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879688962597E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.79D-06 Max=7.95D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.27D-09 Max=4.54D-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 -0.001621347 0.001523324 0.000550063 2 6 -0.001624485 -0.001464840 0.000533963 3 6 -0.040018697 -0.011789307 -0.029674166 4 6 -0.003878602 -0.000246942 -0.000223135 5 6 -0.003926146 0.000265323 -0.000242823 6 6 -0.040806462 0.012154564 -0.030119509 7 1 0.004150920 -0.000909547 0.000551896 8 1 0.004131714 0.000929281 0.000553568 9 1 -0.001286658 -0.000640406 -0.000828730 10 1 0.001740704 0.000036679 0.000049184 11 1 0.001754309 -0.000023004 0.000041466 12 1 -0.001331536 0.000659786 -0.000852556 13 1 -0.001827590 -0.000557605 0.002287081 14 1 -0.001817338 0.000532349 0.002272656 15 6 0.006498699 -0.000027597 -0.001816934 16 6 0.033391993 0.010182447 0.030835291 17 6 0.034006675 -0.010591424 0.031218454 18 1 0.000573811 -0.000003211 -0.000336549 19 1 -0.000678173 -0.002587818 -0.000063211 20 1 -0.000695792 0.002588816 -0.000053544 21 1 0.000197232 0.000002270 -0.000086878 22 8 0.006529546 0.002453730 -0.002282872 23 8 0.006537222 -0.002486868 -0.002312713 ------------------------------------------------------------------- Cartesian Forces: Max 0.040806462 RMS 0.012056292 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 = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440453 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.83651 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626741 -0.675452 1.470990 2 6 0 0.623405 0.667305 1.473819 3 6 0 0.859752 1.307208 0.142259 4 6 0 2.116487 0.775322 -0.576317 5 6 0 2.119692 -0.767412 -0.580418 6 6 0 0.866456 -1.307851 0.137024 7 1 0 0.351403 -1.298251 2.310424 8 1 0 0.345437 1.285271 2.315906 9 1 0 0.840388 2.407946 0.177807 10 1 0 2.118991 1.158355 -1.614740 11 1 0 2.121656 -1.144895 -1.620927 12 1 0 0.849393 -2.408533 0.165454 13 1 0 3.046411 -1.153106 -0.121534 14 1 0 3.040582 1.162377 -0.113326 15 6 0 -2.348151 -0.002319 0.317630 16 6 0 -0.429966 0.774530 -0.820643 17 6 0 -0.429089 -0.770928 -0.824939 18 1 0 -3.393148 -0.002501 -0.020768 19 1 0 -0.381730 1.297602 -1.784564 20 1 0 -0.378814 -1.289752 -1.790687 21 1 0 -2.195233 -0.005040 1.405633 22 8 0 -1.701908 -1.158145 -0.258424 23 8 0 -1.704117 1.157245 -0.252747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342765 0.000000 3 C 2.398076 1.496124 0.000000 4 C 2.918143 2.538507 1.542283 0.000000 5 C 2.538826 2.918420 2.532541 1.542743 0.000000 6 C 1.495613 2.397360 2.615073 2.532003 1.541881 7 H 1.080897 2.153441 3.427504 3.968438 3.430103 8 H 2.153473 1.080860 2.233773 3.429521 3.968650 9 H 3.350420 2.180954 1.101482 2.205129 3.506341 10 H 3.887337 3.466569 2.166768 1.106817 2.185955 11 H 3.466280 3.886679 3.273230 2.185971 1.106867 12 H 2.181185 3.350174 3.715828 3.506093 2.205281 13 H 2.935829 3.424910 3.302153 2.188703 1.103695 14 H 3.422617 2.933747 2.200527 1.103686 2.188675 15 C 3.260878 3.258115 3.469331 4.619184 4.620982 16 C 2.910441 2.526983 1.695376 2.558148 2.989323 17 C 2.528870 2.908701 2.629683 2.988755 2.560485 18 H 4.340243 4.337641 4.452985 5.591934 5.593720 19 H 3.938095 3.467654 2.292164 2.823779 3.459966 20 H 3.468002 3.935926 3.466198 3.459155 2.824911 21 H 2.901251 2.898520 3.556831 4.809160 4.810840 22 O 2.940488 3.426370 3.577795 4.291793 3.854994 23 O 3.429715 2.939120 2.598450 3.853255 4.293389 6 7 8 9 10 6 C 0.000000 7 H 2.233616 0.000000 8 H 3.426845 2.583535 0.000000 9 H 3.716112 4.303843 2.465126 0.000000 10 H 3.274093 4.956429 4.314114 2.531705 0.000000 11 H 2.166211 4.314259 4.955735 4.183273 2.303259 12 H 1.101182 2.466093 4.303789 4.816504 4.183737 13 H 2.200683 3.632982 4.379732 4.199671 2.903898 14 H 3.300231 4.377321 3.630438 2.545007 1.761701 15 C 3.474295 3.596980 3.592549 3.999463 5.003656 16 C 2.633277 3.835433 3.271093 2.297553 2.697238 17 C 1.700615 3.273796 3.833112 3.566835 3.292207 18 H 4.457921 4.597292 4.592975 4.875706 5.854230 19 H 3.469704 4.903556 4.164466 2.564632 2.510345 20 H 2.295015 4.165621 4.900957 4.362842 3.501887 21 H 3.560986 2.996063 2.991405 4.067561 5.393391 22 O 2.602937 3.291610 4.097447 4.401201 4.669585 23 O 3.582801 4.101765 3.288623 2.867774 4.058470 11 12 13 14 15 11 H 0.000000 12 H 2.531125 0.000000 13 H 1.761652 2.546635 0.000000 14 H 2.905303 4.198860 2.315504 0.000000 15 C 5.004264 4.004661 5.533397 5.529981 0.000000 16 C 3.291721 3.569460 4.036055 3.563065 2.361904 17 C 2.698101 2.301552 3.566502 4.035180 2.361996 18 H 5.854796 4.880863 6.542322 6.538990 1.098423 19 H 3.501358 4.365051 4.530319 3.810977 3.158453 20 H 2.510409 2.566447 3.812730 4.529762 3.159236 21 H 5.393965 4.072415 5.578990 5.575290 1.098701 22 O 4.059092 2.872678 4.750295 5.281769 1.444092 23 O 4.669936 4.405687 5.284170 4.746750 1.443849 16 17 18 19 20 16 C 0.000000 17 C 1.545465 0.000000 18 H 3.166074 3.165884 0.000000 19 H 1.097758 2.280776 3.724229 0.000000 20 H 2.281417 1.097440 3.725029 2.587363 0.000000 21 H 2.946218 2.946405 1.862694 3.893973 3.894396 22 O 2.381000 1.446010 2.062108 3.178469 2.028726 23 O 1.446526 2.381377 2.061954 2.028514 3.179541 21 22 23 21 H 0.000000 22 O 2.083772 0.000000 23 O 2.083825 2.315399 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): 2.0071947 1.1252518 1.0279938 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 385.0174679450 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000273 0.000001 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952793449121E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.96D-09 Max=4.01D-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 -0.001105444 0.001055209 -0.000329370 2 6 -0.001092099 -0.000984310 -0.000311944 3 6 -0.035425034 -0.009946042 -0.025278386 4 6 -0.004608989 -0.000232679 -0.000040091 5 6 -0.004687028 0.000252493 -0.000065047 6 6 -0.036294607 0.010343041 -0.025792416 7 1 0.003986297 -0.000821505 0.000403020 8 1 0.003967537 0.000838951 0.000409483 9 1 -0.001340251 -0.000548934 -0.000845197 10 1 0.001663721 0.000098957 0.000122078 11 1 0.001680744 -0.000085627 0.000114520 12 1 -0.001386152 0.000571190 -0.000869993 13 1 -0.001876549 -0.000485418 0.002304386 14 1 -0.001857781 0.000457118 0.002283407 15 6 0.006589729 -0.000034782 -0.001732220 16 6 0.028389397 0.007770446 0.026758702 17 6 0.029031801 -0.008190562 0.027193004 18 1 0.000588056 -0.000004691 -0.000335666 19 1 -0.000309132 -0.002328335 0.000093911 20 1 -0.000318858 0.002322257 0.000112183 21 1 0.000224032 0.000002854 -0.000086394 22 8 0.007093924 0.002257069 -0.002032676 23 8 0.007086686 -0.002306700 -0.002075294 ------------------------------------------------------------------- Cartesian Forces: Max 0.036294607 RMS 0.010496572 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 = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.001655093 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09436 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626369 -0.675028 1.470650 2 6 0 0.623044 0.666918 1.473495 3 6 0 0.844448 1.303066 0.131572 4 6 0 2.114177 0.775221 -0.576267 5 6 0 2.117337 -0.767301 -0.580381 6 6 0 0.850735 -1.303519 0.126087 7 1 0 0.372844 -1.302681 2.312552 8 1 0 0.366778 1.289786 2.318084 9 1 0 0.832899 2.405264 0.173174 10 1 0 2.127899 1.159102 -1.613924 11 1 0 2.130667 -1.145570 -1.620154 12 1 0 0.841647 -2.405721 0.160681 13 1 0 3.036123 -1.155566 -0.108776 14 1 0 3.030421 1.164671 -0.100704 15 6 0 -2.345078 -0.002337 0.316852 16 6 0 -0.418008 0.777594 -0.809235 17 6 0 -0.416833 -0.774186 -0.813321 18 1 0 -3.389866 -0.002531 -0.022612 19 1 0 -0.382595 1.285633 -1.784084 20 1 0 -0.379712 -1.277840 -1.790093 21 1 0 -2.193901 -0.005023 1.405165 22 8 0 -1.699356 -1.157406 -0.259082 23 8 0 -1.701570 1.156485 -0.253423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341953 0.000000 3 C 2.398655 1.501486 0.000000 4 C 2.916619 2.537071 1.546567 0.000000 5 C 2.537367 2.916899 2.532498 1.542531 0.000000 6 C 1.501063 2.397910 2.606598 2.531945 1.546256 7 H 1.080288 2.155443 3.430598 3.961716 3.420373 8 H 2.155464 1.080262 2.238119 3.419860 3.961964 9 H 3.348776 2.180991 1.103043 2.204626 3.504682 10 H 3.890145 3.469725 2.171343 1.106474 2.186172 11 H 3.469495 3.889563 3.273946 2.186186 1.106522 12 H 2.181207 3.348489 3.708903 3.504400 2.204763 13 H 2.921030 3.412913 3.302435 2.190084 1.103326 14 H 3.410736 2.919131 2.202631 1.103329 2.190052 15 C 3.257799 3.255069 3.451301 4.613806 4.615554 16 C 2.898053 2.511353 1.659830 2.542880 2.977759 17 C 2.512892 2.896144 2.607418 2.977056 2.544862 18 H 4.337306 4.334737 4.433708 5.586226 5.587957 19 H 3.931348 3.464959 2.275011 2.820144 3.451536 20 H 3.465260 3.929199 3.442737 3.450784 2.821224 21 H 2.899502 2.896783 3.544672 4.805662 4.807310 22 O 2.938309 3.423963 3.560544 4.287037 3.850008 23 O 3.427269 2.936964 2.579131 3.848314 4.288579 6 7 8 9 10 6 C 0.000000 7 H 2.238082 0.000000 8 H 3.429911 2.592479 0.000000 9 H 3.709125 4.305514 2.462154 0.000000 10 H 3.274643 4.955584 4.310373 2.534495 0.000000 11 H 2.170837 4.310546 4.954995 4.184334 2.304681 12 H 1.102783 2.463133 4.305422 4.811010 4.184690 13 H 2.202946 3.602433 4.358301 4.196808 2.906549 14 H 3.300671 4.355956 3.600164 2.538342 1.761934 15 C 3.455819 3.613975 3.609525 3.989577 5.008428 16 C 2.610664 3.833868 3.264713 2.275787 2.697168 17 C 1.664154 3.267106 3.831412 3.555827 3.294575 18 H 4.438172 4.615340 4.610999 4.864932 5.858959 19 H 3.445804 4.904333 4.170055 2.561612 2.519433 20 H 2.277368 4.171169 4.901741 4.346274 3.501119 21 H 3.548512 3.015866 3.011150 4.060641 5.398892 22 O 2.583151 3.305817 4.110893 4.392241 4.674364 23 O 3.565096 4.115206 3.302799 2.857441 4.063964 11 12 13 14 15 11 H 0.000000 12 H 2.533955 0.000000 13 H 1.761878 2.539925 0.000000 14 H 2.907834 4.196041 2.320258 0.000000 15 C 5.009118 3.994479 5.519820 5.516543 0.000000 16 C 3.294221 3.558225 4.019797 3.541682 2.364310 17 C 2.697899 2.279114 3.544677 4.018774 2.364566 18 H 5.859605 4.869766 6.529184 6.525990 1.098553 19 H 3.500587 4.348215 4.522581 3.807503 3.150260 20 H 2.519599 2.563075 3.809161 4.522046 3.150997 21 H 5.399564 4.065297 5.564972 5.561418 1.098766 22 O 4.064694 2.862026 4.737864 5.271425 1.443205 23 O 4.674768 4.396448 5.273731 4.734462 1.442977 16 17 18 19 20 16 C 0.000000 17 C 1.551785 0.000000 18 H 3.171642 3.171687 0.000000 19 H 1.099858 2.277368 3.715620 0.000000 20 H 2.277796 1.099603 3.716372 2.563481 0.000000 21 H 2.944461 2.944701 1.862494 3.888178 3.888574 22 O 2.385109 1.448760 2.060941 3.166690 2.024835 23 O 1.449144 2.385692 2.060809 2.024672 3.167743 21 22 23 21 H 0.000000 22 O 2.083813 0.000000 23 O 2.083844 2.313899 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): 2.0136452 1.1307703 1.0320418 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 385.4638269546 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000319 0.000001 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101527922483 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.70D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.72D-09 Max=4.37D-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 -0.000510833 0.000681432 -0.001005700 2 6 -0.000475765 -0.000598402 -0.000952260 3 6 -0.029541212 -0.007572424 -0.020086080 4 6 -0.005166073 -0.000182992 0.000248844 5 6 -0.005277302 0.000204735 0.000218278 6 6 -0.030426403 0.007975439 -0.020623206 7 1 0.003717868 -0.000698555 0.000260151 8 1 0.003701153 0.000712823 0.000272209 9 1 -0.001332221 -0.000415732 -0.000806797 10 1 0.001522367 0.000157072 0.000200617 11 1 0.001541820 -0.000144718 0.000193872 12 1 -0.001378028 0.000439359 -0.000831903 13 1 -0.001851129 -0.000379576 0.002234247 14 1 -0.001822968 0.000349014 0.002206927 15 6 0.006505999 -0.000042928 -0.001588427 16 6 0.022335680 0.005269983 0.021599025 17 6 0.022941922 -0.005669018 0.022039360 18 1 0.000586351 -0.000006253 -0.000322991 19 1 -0.000026924 -0.002012659 0.000153335 20 1 -0.000030068 0.001999444 0.000177360 21 1 0.000251698 0.000003258 -0.000083376 22 8 0.007378264 0.001949632 -0.001723259 23 8 0.007355803 -0.002018933 -0.001780226 ------------------------------------------------------------------- Cartesian Forces: Max 0.030426403 RMS 0.008576400 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 = 0.000006560 at pt 19 Maximum DWI gradient std dev = 0.002173383 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 3.35218 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626288 -0.674692 1.469890 2 6 0 0.622993 0.666635 1.472777 3 6 0 0.829044 1.299403 0.121414 4 6 0 2.111012 0.775135 -0.575992 5 6 0 2.114096 -0.767201 -0.580125 6 6 0 0.834824 -1.299624 0.115619 7 1 0 0.397420 -1.307300 2.314387 8 1 0 0.391251 1.294486 2.320019 9 1 0 0.823810 2.402951 0.167847 10 1 0 2.137827 1.160427 -1.612378 11 1 0 2.140735 -1.146815 -1.618655 12 1 0 0.832242 -2.403243 0.155181 13 1 0 3.023789 -1.157798 -0.093600 14 1 0 3.018309 1.166684 -0.085742 15 6 0 -2.341335 -0.002365 0.315983 16 6 0 -0.406823 0.779973 -0.798268 17 6 0 -0.405319 -0.776785 -0.802106 18 1 0 -3.385834 -0.002581 -0.024777 19 1 0 -0.382055 1.273044 -1.783389 20 1 0 -0.379179 -1.265365 -1.789228 21 1 0 -2.192027 -0.005000 1.404612 22 8 0 -1.696111 -1.156645 -0.259757 23 8 0 -1.698338 1.155689 -0.254127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341334 0.000000 3 C 2.399281 1.506331 0.000000 4 C 2.914109 2.534448 1.550701 0.000000 5 C 2.534698 2.914392 2.532661 1.542345 0.000000 6 C 1.506014 2.398526 2.599040 2.532114 1.550506 7 H 1.079698 2.157685 3.433704 3.953127 3.408354 8 H 2.157689 1.079685 2.241774 3.407958 3.953427 9 H 3.347569 2.181276 1.104536 2.204534 3.503451 10 H 3.892658 3.472281 2.176755 1.106014 2.186747 11 H 3.472112 3.892183 3.276028 2.186760 1.106056 12 H 2.181460 3.347237 3.702801 3.503134 2.204644 13 H 2.902741 3.397928 3.301662 2.191368 1.103093 14 H 3.395942 2.901133 2.203046 1.103107 2.191330 15 C 3.254276 3.251611 3.432749 4.606899 4.608563 16 C 2.885812 2.496200 1.625728 2.527632 2.965867 17 C 2.497319 2.883744 2.585943 2.965046 2.529193 18 H 4.333924 4.331421 4.413812 5.578888 5.580528 19 H 3.923552 3.461281 2.257373 2.814446 3.441107 20 H 3.461460 3.921434 3.418829 3.440440 2.815406 21 H 2.897524 2.894835 3.531987 4.800785 4.802377 22 O 2.935558 3.421150 3.543145 4.280883 3.843433 23 O 3.424386 2.934271 2.559170 3.841818 4.282340 6 7 8 9 10 6 C 0.000000 7 H 2.241866 0.000000 8 H 3.433008 2.601799 0.000000 9 H 3.702960 4.307598 2.459196 0.000000 10 H 3.276529 4.953602 4.304909 2.537658 0.000000 11 H 2.176341 4.305080 4.953160 4.186492 2.307253 12 H 1.104330 2.460149 4.307458 4.806218 4.186713 13 H 2.203509 3.566310 4.332380 4.193709 2.909602 14 H 3.300125 4.330159 3.564471 2.531500 1.762358 15 C 3.436716 3.632802 3.628362 3.978144 5.013338 16 C 2.588746 3.833032 3.259656 2.254305 2.698660 17 C 1.628967 3.261650 3.830451 3.544332 3.298018 18 H 4.417691 4.635406 4.631071 4.852297 5.863779 19 H 3.421352 4.904846 4.175693 2.556975 2.528188 20 H 2.259074 4.176663 4.902276 4.328264 3.500152 21 H 3.535446 3.037911 3.033143 4.052540 5.404450 22 O 2.562613 3.321413 4.125575 4.382188 4.679476 23 O 3.547138 4.129864 3.318414 2.845164 4.069525 11 12 13 14 15 11 H 0.000000 12 H 2.537175 0.000000 13 H 1.762298 2.532963 0.000000 14 H 2.910710 4.193007 2.324502 0.000000 15 C 5.014135 3.982671 5.503394 5.500350 0.000000 16 C 3.297818 3.546437 4.002576 3.519769 2.365575 17 C 2.699271 2.256839 3.522205 4.001434 2.366011 18 H 5.864528 4.856720 6.513258 6.510296 1.098679 19 H 3.499619 4.329857 4.512666 3.802078 3.142102 20 H 2.528461 2.557935 3.803539 4.512167 3.142792 21 H 5.405248 4.056950 5.547821 5.544511 1.098823 22 O 4.070392 2.849342 4.722824 5.258698 1.442274 23 O 4.679952 4.386042 5.260844 4.719665 1.442067 16 17 18 19 20 16 C 0.000000 17 C 1.556764 0.000000 18 H 3.175719 3.176021 0.000000 19 H 1.101905 2.272720 3.707104 0.000000 20 H 2.272922 1.101727 3.707815 2.538418 0.000000 21 H 2.942077 2.942377 1.862347 3.882363 3.882724 22 O 2.388043 1.450718 2.059671 3.154614 2.021240 23 O 1.450953 2.388857 2.059571 2.021142 3.155665 21 22 23 21 H 0.000000 22 O 2.083829 0.000000 23 O 2.083828 2.312342 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): 2.0201867 1.1368546 1.0364917 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 385.9545058512 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106500138356 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=4.76D-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 0.000193707 0.000372901 -0.001415817 2 6 0.000254455 -0.000278763 -0.001328469 3 6 -0.022445977 -0.004734498 -0.014205575 4 6 -0.005452427 -0.000086858 0.000673520 5 6 -0.005594685 0.000110074 0.000638734 6 6 -0.023245572 0.005101610 -0.014695682 7 1 0.003311907 -0.000528072 0.000130523 8 1 0.003299582 0.000538596 0.000148152 9 1 -0.001246180 -0.000245714 -0.000703261 10 1 0.001301185 0.000202545 0.000281441 11 1 0.001321007 -0.000191970 0.000276390 12 1 -0.001289532 0.000268032 -0.000727057 13 1 -0.001721081 -0.000235429 0.002043253 14 1 -0.001684058 0.000204394 0.002011332 15 6 0.006164992 -0.000051182 -0.001359947 16 6 0.015391020 0.002792305 0.015359916 17 6 0.015869939 -0.003123211 0.015737099 18 1 0.000559829 -0.000007652 -0.000290801 19 1 0.000152112 -0.001626857 0.000118597 20 1 0.000152520 0.001608321 0.000143415 21 1 0.000279545 0.000003249 -0.000076165 22 8 0.007231245 0.001495852 -0.001343663 23 8 0.007196468 -0.001587673 -0.001415935 ------------------------------------------------------------------- Cartesian Forces: Max 0.023245572 RMS 0.006335066 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 = 0.000006693 at pt 19 Maximum DWI gradient std dev = 0.003325678 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.60987 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626834 -0.674442 1.468607 2 6 0 0.623601 0.666468 1.471577 3 6 0 0.813626 1.296722 0.112159 4 6 0 2.106470 0.775114 -0.575170 5 6 0 2.109425 -0.767161 -0.579332 6 6 0 0.818812 -1.296670 0.105998 7 1 0 0.427042 -1.311997 2.316093 8 1 0 0.420789 1.299259 2.321912 9 1 0 0.812344 2.401470 0.161757 10 1 0 2.149117 1.162656 -1.609525 11 1 0 2.152208 -1.148953 -1.615852 12 1 0 0.820376 -2.401559 0.148873 13 1 0 3.008581 -1.159361 -0.074853 14 1 0 3.003477 1.167945 -0.067324 15 6 0 -2.336502 -0.002410 0.315003 16 6 0 -0.397046 0.781385 -0.788410 17 6 0 -0.395225 -0.778426 -0.791985 18 1 0 -3.380607 -0.002661 -0.027346 19 1 0 -0.380123 1.259598 -1.783159 20 1 0 -0.377243 -1.252107 -1.788782 21 1 0 -2.189108 -0.004972 1.403939 22 8 0 -1.691832 -1.155920 -0.260443 23 8 0 -1.694082 1.154899 -0.254863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340917 0.000000 3 C 2.400069 1.510413 0.000000 4 C 2.909906 2.529798 1.554330 0.000000 5 C 2.529965 2.910187 2.533154 1.542283 0.000000 6 C 1.510206 2.399338 2.593405 2.532654 1.554264 7 H 1.079178 2.160131 3.436887 3.941561 3.392748 8 H 2.160111 1.079179 2.244401 3.392540 3.941928 9 H 3.347164 2.182083 1.105861 2.205189 3.503120 10 H 3.894505 3.473700 2.183049 1.105395 2.187936 11 H 3.473587 3.894176 3.280114 2.187954 1.105427 12 H 2.182221 3.346798 3.698470 3.502788 2.205264 13 H 2.879259 3.378347 3.299265 2.192331 1.103088 14 H 3.376671 2.878108 2.200965 1.103108 2.192286 15 C 3.250198 3.247656 3.413531 4.597493 4.599015 16 C 2.874350 2.482431 1.594466 2.512589 2.953659 17 C 2.483081 2.872183 2.566133 2.952790 2.513686 18 H 4.329983 4.327608 4.393114 5.568937 5.570422 19 H 3.915157 3.457249 2.240232 2.806618 3.428527 20 H 3.457231 3.913126 3.395331 3.428018 2.807394 21 H 2.895152 2.892531 3.518454 4.793474 4.794964 22 O 2.932174 3.417926 3.525848 4.272592 3.834368 23 O 3.421036 2.931009 2.538389 3.832888 4.273904 6 7 8 9 10 6 C 0.000000 7 H 2.244601 0.000000 8 H 3.436210 2.611270 0.000000 9 H 3.698566 4.310390 2.456513 0.000000 10 H 3.280398 4.949739 4.296740 2.541469 0.000000 11 H 2.182781 4.296855 4.949498 4.190541 2.311619 12 H 1.105722 2.457376 4.310200 4.803053 4.190602 13 H 2.201511 3.521969 4.299531 4.190342 2.913015 14 H 3.298049 4.297535 3.520791 2.524901 1.763049 15 C 3.416840 3.654662 3.650298 3.964512 5.018163 16 C 2.568382 3.833967 3.257476 2.233857 2.702322 17 C 1.596508 3.258983 3.831319 3.532646 3.303005 18 H 4.396290 4.658783 4.654527 4.836987 5.868484 19 H 3.397185 4.905964 4.182659 2.551185 2.537046 20 H 2.241144 4.183355 4.903481 4.309100 3.499387 21 H 3.521465 3.063426 3.058636 4.042610 5.409669 22 O 2.541146 3.339540 4.142418 4.370832 4.684944 23 O 3.529171 4.146632 3.336658 2.830139 4.074966 11 12 13 14 15 11 H 0.000000 12 H 2.541073 0.000000 13 H 1.762997 2.526134 0.000000 14 H 2.913866 4.189754 2.327324 0.000000 15 C 5.019091 3.968550 5.482740 5.480080 0.000000 16 C 3.302962 3.534366 3.984213 3.497564 2.365025 17 C 2.702861 2.235500 3.499326 3.983048 2.365625 18 H 5.869359 4.840870 6.493223 6.490643 1.098799 19 H 3.498830 4.310223 4.500332 3.794896 3.134065 20 H 2.537453 2.551478 3.796045 4.499927 3.134701 21 H 5.410624 4.046704 5.525886 5.522979 1.098869 22 O 4.076006 2.833786 4.704077 5.242478 1.441292 23 O 4.685507 4.374231 5.244354 4.701320 1.441115 16 17 18 19 20 16 C 0.000000 17 C 1.559816 0.000000 18 H 3.177355 3.177891 0.000000 19 H 1.103857 2.266318 3.698524 0.000000 20 H 2.266324 1.103766 3.699185 2.511713 0.000000 21 H 2.938748 2.939104 1.862325 3.876746 3.877070 22 O 2.389219 1.451285 2.058228 3.142288 2.018220 23 O 1.451375 2.390246 2.058173 2.018202 3.143350 21 22 23 21 H 0.000000 22 O 2.083779 0.000000 23 O 2.083741 2.310827 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): 2.0264839 1.1437402 1.0415046 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 386.4945614516 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000464 -0.000002 0.000356 Rot= 1.000000 0.000000 0.000027 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110035848395 A.U. after 12 cycles NFock= 11 Conv=0.63D-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=9.32D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.03D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.15D-09 Max=3.10D-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 0.001031112 0.000112186 -0.001453418 2 6 0.001117890 -0.000010567 -0.001343977 3 6 -0.014561518 -0.001703661 -0.008050381 4 6 -0.005285092 0.000064230 0.001259171 5 6 -0.005445432 -0.000042581 0.001225347 6 6 -0.015149656 0.001978950 -0.008407364 7 1 0.002712441 -0.000292428 0.000019085 8 1 0.002707894 0.000299584 0.000040247 9 1 -0.001059169 -0.000058843 -0.000522710 10 1 0.000977825 0.000217423 0.000356032 11 1 0.000994222 -0.000209621 0.000353829 12 1 -0.001095773 0.000076034 -0.000542130 13 1 -0.001440904 -0.000054963 0.001677012 14 1 -0.001398833 0.000027158 0.001645446 15 6 0.005418808 -0.000056850 -0.001002626 16 6 0.008132944 0.000652517 0.008311699 17 6 0.008384485 -0.000858877 0.008541108 18 1 0.000492014 -0.000008311 -0.000223815 19 1 0.000209932 -0.001146687 0.000007366 20 1 0.000208991 0.001128173 0.000025590 21 1 0.000304336 0.000002435 -0.000061629 22 8 0.006391159 0.000852379 -0.000883776 23 8 0.006352326 -0.000967682 -0.000970106 ------------------------------------------------------------------- Cartesian Forces: Max 0.015149656 RMS 0.003952723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005917 at pt 28 Maximum DWI gradient std dev = 0.006045516 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25722 NET REACTION COORDINATE UP TO THIS POINT = 3.86709 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629015 -0.674305 1.466706 2 6 0 0.625918 0.666475 1.469828 3 6 0 0.798642 1.296165 0.104793 4 6 0 2.099587 0.775304 -0.572859 5 6 0 2.102321 -0.767325 -0.577060 6 6 0 0.803197 -1.295817 0.098253 7 1 0 0.464386 -1.315989 2.318209 8 1 0 0.458156 1.303333 2.324350 9 1 0 0.797283 2.401820 0.155241 10 1 0 2.161639 1.166230 -1.604094 11 1 0 2.164929 -1.152434 -1.610465 12 1 0 0.804809 -2.401681 0.142102 13 1 0 2.989828 -1.159062 -0.051246 14 1 0 2.985329 1.167236 -0.044193 15 6 0 -2.329863 -0.002489 0.313996 16 6 0 -0.390169 0.781430 -0.781771 17 6 0 -0.388167 -0.778656 -0.785156 18 1 0 -3.373526 -0.002791 -0.030022 19 1 0 -0.377102 1.245988 -1.784861 20 1 0 -0.374290 -1.238719 -1.790294 21 1 0 -2.183876 -0.004948 1.403154 22 8 0 -1.686091 -1.155488 -0.261080 23 8 0 -1.688378 1.154334 -0.255595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340788 0.000000 3 C 2.401320 1.513163 0.000000 4 C 2.902374 2.521134 1.556588 0.000000 5 C 2.521164 2.902637 2.534264 1.542637 0.000000 6 C 1.513037 2.400674 2.591995 2.533883 1.556623 7 H 1.078850 2.162408 3.440100 3.925005 3.371417 8 H 2.162360 1.078861 2.245532 3.371488 3.925441 9 H 3.348254 2.183787 1.106805 2.207188 3.504692 10 H 3.894396 3.472346 2.189735 1.104590 2.190194 11 H 3.472265 3.894251 3.287018 2.190221 1.104606 12 H 2.183874 3.347901 3.698040 3.504405 2.207228 13 H 2.848264 3.351764 3.294508 2.192346 1.103453 14 H 3.350569 2.847778 2.195545 1.103466 2.192299 15 C 3.245772 3.243471 3.393790 4.583830 4.585107 16 C 2.865929 2.472922 1.569784 2.498514 2.941608 17 C 2.473142 2.863865 2.550570 2.940881 2.499193 18 H 4.325675 4.323543 4.371779 5.554734 5.555958 19 H 3.908004 3.454691 2.226138 2.797228 3.414638 20 H 3.454451 3.906222 3.375316 3.414455 2.797811 21 H 2.892133 2.889671 3.503435 4.781368 4.782672 22 O 2.928565 3.414817 3.509753 4.261047 3.821332 23 O 3.417683 2.927637 2.516996 3.820079 4.262102 6 7 8 9 10 6 C 0.000000 7 H 2.245753 0.000000 8 H 3.439498 2.619337 0.000000 9 H 3.698081 4.314088 2.454937 0.000000 10 H 3.287100 4.942322 4.284078 2.546253 0.000000 11 H 2.189655 4.284050 4.942331 4.197725 2.318675 12 H 1.106734 2.455617 4.313873 4.803525 4.197640 13 H 2.195998 3.466526 4.256314 4.186857 2.916199 14 H 3.293725 4.254704 3.466284 2.520221 1.764017 15 C 3.396367 3.681030 3.676920 3.947777 5.021809 16 C 2.552160 3.839181 3.261905 2.216686 2.708508 17 C 1.570737 3.262890 3.836661 3.522082 3.309797 18 H 4.374172 4.687030 4.683035 4.817896 5.872169 19 H 3.376388 4.909890 4.193634 2.545412 2.546419 20 H 2.226284 4.193941 4.907676 4.290828 3.499912 21 H 3.505954 3.093452 3.088775 4.029532 5.412828 22 O 2.519001 3.362000 4.162697 4.358315 4.690319 23 O 3.512321 4.166697 3.359453 2.811319 4.079366 11 12 13 14 15 11 H 0.000000 12 H 2.545985 0.000000 13 H 1.763992 2.521070 0.000000 14 H 2.916699 4.186472 2.326313 0.000000 15 C 5.022856 3.951182 5.456205 5.454156 0.000000 16 C 3.309848 3.523310 3.965294 3.476616 2.361704 17 C 2.709086 2.217479 3.477670 3.964341 2.362362 18 H 5.873156 4.821077 6.467588 6.465617 1.098900 19 H 3.499253 4.291340 4.486191 3.787093 3.126847 20 H 2.547041 2.544977 3.787865 4.486037 3.127389 21 H 5.413939 4.033214 5.496769 5.494498 1.098901 22 O 4.080589 2.814273 4.680626 5.221518 1.440334 23 O 4.690931 4.361123 5.222947 4.678504 1.440200 16 17 18 19 20 16 C 0.000000 17 C 1.560091 0.000000 18 H 3.174988 3.175620 0.000000 19 H 1.105521 2.258034 3.690185 0.000000 20 H 2.257957 1.105510 3.690730 2.484714 0.000000 21 H 2.934224 2.934603 1.862597 3.872043 3.872325 22 O 2.387925 1.449574 2.056583 3.130887 2.016493 23 O 1.449574 2.389024 2.056586 2.016557 3.131905 21 22 23 21 H 0.000000 22 O 2.083556 0.000000 23 O 2.083483 2.309830 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): 2.0313547 1.1516150 1.0471722 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 387.0626590387 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000580 -0.000004 0.000476 Rot= 1.000000 0.000000 0.000037 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112163357306 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.16D-08 Max=3.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.74D-09 Max=3.18D-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 0.001878697 -0.000083641 -0.000989134 2 6 0.001982802 0.000181909 -0.000887481 3 6 -0.007318578 0.000654593 -0.002867817 4 6 -0.004322358 0.000233704 0.001900676 5 6 -0.004466148 -0.000221365 0.001877793 6 6 -0.007619751 -0.000511595 -0.003042941 7 1 0.001868818 -0.000001615 -0.000078986 8 1 0.001875808 0.000007304 -0.000060646 9 1 -0.000755210 0.000080775 -0.000272918 10 1 0.000549278 0.000164448 0.000394062 11 1 0.000556694 -0.000160275 0.000395552 12 1 -0.000779353 -0.000071740 -0.000283960 13 1 -0.000974317 0.000112120 0.001088726 14 1 -0.000937622 -0.000130771 0.001067547 15 6 0.004071331 -0.000053622 -0.000470147 16 6 0.002238403 -0.000440701 0.001719384 17 6 0.002243942 0.000386112 0.001758295 18 1 0.000358310 -0.000007036 -0.000097248 19 1 0.000138245 -0.000571943 -0.000120941 20 1 0.000131165 0.000563505 -0.000116523 21 1 0.000313583 0.000000579 -0.000034965 22 8 0.004497480 0.000066012 -0.000393174 23 8 0.004468781 -0.000196755 -0.000485154 ------------------------------------------------------------------- Cartesian Forces: Max 0.007619751 RMS 0.001990096 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 = 0.000003553 at pt 33 Maximum DWI gradient std dev = 0.012508209 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25526 NET REACTION COORDINATE UP TO THIS POINT = 4.12236 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634750 -0.674286 1.464703 2 6 0 0.631935 0.666694 1.468037 3 6 0 0.785506 1.298763 0.100798 4 6 0 2.090337 0.775914 -0.567282 5 6 0 2.092756 -0.767919 -0.571523 6 6 0 0.789520 -1.298170 0.093949 7 1 0 0.506911 -1.317107 2.321497 8 1 0 0.501075 1.304603 2.328060 9 1 0 0.779158 2.404773 0.150370 10 1 0 2.172196 1.170233 -1.594940 11 1 0 2.175536 -1.156366 -1.601341 12 1 0 0.786145 -2.404435 0.137025 13 1 0 2.970623 -1.155826 -0.025853 14 1 0 2.966856 1.163542 -0.019255 15 6 0 -2.321413 -0.002612 0.313647 16 6 0 -0.388040 0.780621 -0.782575 17 6 0 -0.386145 -0.777869 -0.786003 18 1 0 -3.365205 -0.002961 -0.030131 19 1 0 -0.374881 1.236987 -1.790334 20 1 0 -0.372363 -1.229715 -1.795812 21 1 0 -2.174131 -0.004961 1.402673 22 8 0 -1.679801 -1.155958 -0.261580 23 8 0 -1.682132 1.154553 -0.256266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340987 0.000000 3 C 2.403308 1.514080 0.000000 4 C 2.889771 2.506270 1.556369 0.000000 5 C 2.506145 2.889968 2.536158 1.543841 0.000000 6 C 1.513985 2.402840 2.596946 2.535977 1.556420 7 H 1.078730 2.163213 3.442658 3.902950 3.344559 8 H 2.163159 1.078746 2.245358 3.344888 3.903381 9 H 3.350959 2.186055 1.107138 2.210746 3.508938 10 H 3.889397 3.465225 2.194301 1.103752 2.193201 11 H 3.465119 3.889388 3.295015 2.193227 1.103752 12 H 2.186107 3.350703 3.703376 3.508787 2.210759 13 H 2.812461 3.320052 3.288737 2.190815 1.104028 14 H 3.319407 2.812606 2.188832 1.104027 2.190797 15 C 3.242680 3.240810 3.375178 4.565706 4.566630 16 C 2.865853 2.473577 1.557572 2.487715 2.932042 17 C 2.473587 2.864253 2.543931 2.931730 2.488182 18 H 4.322598 4.320888 4.352015 5.536977 5.537834 19 H 3.907376 3.457730 2.219616 2.790295 3.405053 20 H 3.457418 3.906110 3.366154 3.405396 2.790869 21 H 2.888193 2.886070 3.486262 4.761950 4.762969 22 O 2.927321 3.414346 3.497816 4.247296 3.805105 23 O 3.416772 2.926796 2.497505 3.804158 4.247948 6 7 8 9 10 6 C 0.000000 7 H 2.245483 0.000000 8 H 3.442221 2.621725 0.000000 9 H 3.703388 4.317441 2.455613 0.000000 10 H 3.295020 4.929352 4.266220 2.551618 0.000000 11 H 2.194347 4.266006 4.929542 4.207146 2.326610 12 H 1.107108 2.456048 4.317276 4.809232 4.207029 13 H 2.189023 3.406749 4.206339 4.184668 2.917203 14 H 3.288409 4.205243 3.407325 2.521003 1.764742 15 C 3.377076 3.709282 3.705821 3.928829 5.021035 16 C 2.544861 3.851839 3.277367 2.206945 2.714138 17 C 1.557953 3.277939 3.849836 3.516238 3.315808 18 H 4.353700 4.717035 4.713694 4.796405 5.872634 19 H 3.366508 4.920174 4.211062 2.542020 2.555433 20 H 2.219427 4.211056 4.918535 4.280552 3.503552 21 H 3.488320 3.123132 3.118979 4.012106 5.409004 22 O 2.498834 3.388209 4.185310 4.346836 4.693282 23 O 3.499652 4.188780 3.386392 2.790403 4.080213 11 12 13 14 15 11 H 0.000000 12 H 2.551470 0.000000 13 H 1.764746 2.521408 0.000000 14 H 2.917389 4.184541 2.319380 0.000000 15 C 5.022039 3.931522 5.426860 5.425544 0.000000 16 C 3.315753 3.516953 3.950073 3.461880 2.356499 17 C 2.714819 2.207252 3.462451 3.949632 2.357015 18 H 5.873573 4.798826 6.439863 6.438622 1.098948 19 H 3.502640 4.280497 4.475640 3.782767 3.122872 20 H 2.556362 2.541253 3.783354 4.475959 3.123203 21 H 5.410123 4.015292 5.462020 5.460497 1.098942 22 O 4.081493 2.792574 4.656394 5.199060 1.439709 23 O 4.693738 4.348961 5.199911 4.655035 1.439622 16 17 18 19 20 16 C 0.000000 17 C 1.558495 0.000000 18 H 3.169177 3.169642 0.000000 19 H 1.106355 2.251322 3.684810 0.000000 20 H 2.251298 1.106377 3.685059 2.466709 0.000000 21 H 2.929602 2.929946 1.863220 3.869758 3.869973 22 O 2.385460 1.446208 2.055130 3.125075 2.017103 23 O 1.446202 2.386306 2.055167 2.017192 3.125768 21 22 23 21 H 0.000000 22 O 2.083001 0.000000 23 O 2.082934 2.310518 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): 2.0322210 1.1593814 1.0526259 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 387.5232277956 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000622 -0.000002 0.000615 Rot= 1.000000 -0.000001 0.000021 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113276013273 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.95D-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 0.002038224 -0.000130868 -0.000280153 2 6 0.002137730 0.000206764 -0.000219360 3 6 -0.003146555 0.000985657 -0.000562729 4 6 -0.002481424 0.000248444 0.001968793 5 6 -0.002567517 -0.000250710 0.001957549 6 6 -0.003268718 -0.000931764 -0.000628850 7 1 0.000981930 0.000161958 -0.000144760 8 1 0.000998166 -0.000158033 -0.000137765 9 1 -0.000416524 0.000073494 -0.000070181 10 1 0.000179540 0.000045197 0.000315465 11 1 0.000177273 -0.000043952 0.000317611 12 1 -0.000428252 -0.000069887 -0.000073339 13 1 -0.000462240 0.000113211 0.000485697 14 1 -0.000443419 -0.000121960 0.000480352 15 6 0.002374404 -0.000038302 0.000123702 16 6 -0.000013458 -0.000192514 -0.001383804 17 6 -0.000076102 0.000214886 -0.001432536 18 1 0.000180468 -0.000003905 0.000068671 19 1 0.000021444 -0.000112111 -0.000148943 20 1 0.000012071 0.000116801 -0.000153625 21 1 0.000285078 -0.000000843 -0.000000497 22 8 0.001967428 -0.000344070 -0.000203554 23 8 0.001950452 0.000232508 -0.000277742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003268718 RMS 0.001036298 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 = 0.000000574 at pt 24 Maximum DWI gradient std dev = 0.022116308 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25319 NET REACTION COORDINATE UP TO THIS POINT = 4.37555 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643776 -0.674242 1.463636 2 6 0 0.641434 0.666958 1.467175 3 6 0 0.774390 1.301876 0.098928 4 6 0 2.081990 0.776689 -0.558567 5 6 0 2.084086 -0.768730 -0.562863 6 6 0 0.777948 -1.301087 0.091852 7 1 0 0.546454 -1.316010 2.325028 8 1 0 0.541617 1.303771 2.331979 9 1 0 0.761440 2.407861 0.148097 10 1 0 2.178601 1.171942 -1.583969 11 1 0 2.181682 -1.158030 -1.590438 12 1 0 0.767916 -2.407354 0.134660 13 1 0 2.955837 -1.153068 -0.004398 14 1 0 2.952650 1.160310 0.002077 15 6 0 -2.312407 -0.002773 0.315781 16 6 0 -0.389061 0.780413 -0.789716 17 6 0 -0.387382 -0.777524 -0.793367 18 1 0 -3.358435 -0.003156 -0.021097 19 1 0 -0.375136 1.235632 -1.798009 20 1 0 -0.373041 -1.227977 -1.803804 21 1 0 -2.157031 -0.005021 1.403787 22 8 0 -1.675942 -1.156886 -0.263088 23 8 0 -1.678354 1.155140 -0.257994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341207 0.000000 3 C 2.405105 1.514231 0.000000 4 C 2.874538 2.488147 1.554972 0.000000 5 C 2.487995 2.874631 2.537849 1.545426 0.000000 6 C 1.514176 2.404860 2.602975 2.537858 1.555009 7 H 1.078580 2.162660 3.443952 3.879740 3.317190 8 H 2.162636 1.078601 2.245151 3.317502 3.880024 9 H 3.353185 2.187490 1.107154 2.214486 3.513629 10 H 3.879688 3.453602 2.195640 1.103180 2.194948 11 H 3.453487 3.879683 3.299328 2.194956 1.103173 12 H 2.187525 3.353057 3.709408 3.513614 2.214483 13 H 2.780292 3.291578 3.285747 2.189675 1.104332 14 H 3.291297 2.780580 2.185002 1.104326 2.189693 15 C 3.241521 3.240282 3.358192 4.547831 4.548391 16 C 2.874086 2.483616 1.554101 2.481841 2.927074 17 C 2.483549 2.873159 2.543582 2.927201 2.482210 18 H 4.321167 4.320065 4.335639 5.522251 5.522740 19 H 3.914605 3.466732 2.219047 2.790038 3.404531 20 H 3.466512 3.913981 3.367068 3.405360 2.790756 21 H 2.880271 2.878712 3.464660 4.736159 4.736881 22 O 2.931827 3.419130 3.490085 4.236516 3.791878 23 O 3.420956 2.931885 2.482918 3.791273 4.236765 6 7 8 9 10 6 C 0.000000 7 H 2.245192 0.000000 8 H 3.443734 2.619795 0.000000 9 H 3.709411 4.318851 2.456965 0.000000 10 H 3.299405 4.912644 4.246380 2.556539 0.000000 11 H 2.195685 4.246152 4.912803 4.213688 2.329982 12 H 1.107141 2.457191 4.318781 4.815239 4.213677 13 H 2.185034 3.355280 4.162112 4.185553 2.916301 14 H 3.285706 4.161496 3.355906 2.525689 1.764888 15 C 3.359473 3.732928 3.730625 3.909963 5.015791 16 C 2.543956 3.869342 3.299249 2.202665 2.716067 17 C 1.554260 3.299455 3.868154 3.514659 3.318092 18 H 4.336710 4.740891 4.738717 4.776506 5.872154 19 H 3.366916 4.935549 4.231062 2.540326 2.563482 20 H 2.218926 4.230896 4.934678 4.279753 3.509817 21 H 3.466275 3.142644 3.139615 3.989515 5.395334 22 O 2.483617 3.415070 4.207941 4.337894 4.693151 23 O 3.491255 4.210506 3.414429 2.772511 4.078553 11 12 13 14 15 11 H 0.000000 12 H 2.556464 0.000000 13 H 1.764898 2.525781 0.000000 14 H 2.916367 4.185555 2.313390 0.000000 15 C 5.016485 3.911931 5.401860 5.401111 0.000000 16 C 3.317746 3.514958 3.942514 3.455183 2.352608 17 C 2.716652 2.202792 3.455520 3.942556 2.352906 18 H 5.872773 4.778201 6.418147 6.417475 1.098937 19 H 3.508564 4.279384 4.474183 3.784197 3.123263 20 H 2.564571 2.539755 3.784825 4.474969 3.123284 21 H 5.396225 3.992142 5.426087 5.425092 1.099046 22 O 4.079598 2.773863 4.638999 5.183008 1.439497 23 O 4.693190 4.339329 5.183422 4.638304 1.439446 16 17 18 19 20 16 C 0.000000 17 C 1.557942 0.000000 18 H 3.165745 3.165944 0.000000 19 H 1.106379 2.249945 3.686745 0.000000 20 H 2.249947 1.106390 3.686572 2.463617 0.000000 21 H 2.924736 2.925047 1.863778 3.868574 3.868705 22 O 2.384644 1.444125 2.054370 3.126055 2.019012 23 O 1.444100 2.385041 2.054372 2.019035 3.126118 21 22 23 21 H 0.000000 22 O 2.082477 0.000000 23 O 2.082455 2.312032 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): 2.0299669 1.1649063 1.0565642 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 387.7794725276 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000580 0.000002 0.000714 Rot= 1.000000 -0.000002 -0.000041 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113819049538 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.81D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.01D-09 Max=3.34D-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 0.001098811 -0.000085345 0.000054802 2 6 0.001165018 0.000128367 0.000080225 3 6 -0.001164193 0.000258923 -0.000112624 4 6 -0.000742189 0.000104126 0.001082288 5 6 -0.000778945 -0.000113624 0.001072407 6 6 -0.001213406 -0.000235792 -0.000134405 7 1 0.000390580 0.000115465 -0.000146755 8 1 0.000404616 -0.000116611 -0.000149988 9 1 -0.000161321 0.000003517 -0.000011477 10 1 0.000055995 -0.000008464 0.000154770 11 1 0.000051872 0.000008366 0.000153979 12 1 -0.000166599 -0.000001751 -0.000011586 13 1 -0.000152933 0.000025286 0.000169303 14 1 -0.000147448 -0.000030271 0.000170390 15 6 0.001098701 -0.000021811 0.000535806 16 6 -0.000215010 -0.000007216 -0.000954415 17 6 -0.000238278 0.000030020 -0.000985504 18 1 0.000065688 -0.000002337 0.000173811 19 1 -0.000009585 0.000008075 -0.000071316 20 1 -0.000013491 -0.000003277 -0.000074670 21 1 0.000228683 -0.000000708 0.000010080 22 8 0.000232034 -0.000073204 -0.000485999 23 8 0.000211401 0.000018265 -0.000519122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213406 RMS 0.000448341 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 = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032119150 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25508 NET REACTION COORDINATE UP TO THIS POINT = 4.63063 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651676 -0.674115 1.463729 2 6 0 0.649896 0.667183 1.467395 3 6 0 0.766719 1.302873 0.097913 4 6 0 2.078232 0.777098 -0.550004 5 6 0 2.080029 -0.769291 -0.554408 6 6 0 0.769886 -1.301896 0.090738 7 1 0 0.575653 -1.315467 2.327309 8 1 0 0.572143 1.303585 2.334497 9 1 0 0.749220 2.408803 0.146723 10 1 0 2.185080 1.172286 -1.574050 11 1 0 2.187612 -1.158380 -1.580705 12 1 0 0.755155 -2.408120 0.133366 13 1 0 2.946941 -1.152584 0.012510 14 1 0 2.944145 1.159195 0.019243 15 6 0 -2.300970 -0.002990 0.325924 16 6 0 -0.391112 0.780540 -0.796104 17 6 0 -0.389536 -0.777419 -0.799988 18 1 0 -3.354872 -0.003486 0.014415 19 1 0 -0.375175 1.236803 -1.803781 20 1 0 -0.373261 -1.228616 -1.809934 21 1 0 -2.118523 -0.005162 1.410062 22 8 0 -1.678123 -1.155979 -0.270364 23 8 0 -1.680716 1.153933 -0.265374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341304 0.000000 3 C 2.405654 1.514343 0.000000 4 C 2.862901 2.474293 1.554446 0.000000 5 C 2.474293 2.862940 2.538537 1.546396 0.000000 6 C 1.514327 2.405589 2.604781 2.538609 1.554463 7 H 1.078371 2.162374 3.444187 3.862060 3.296324 8 H 2.162374 1.078387 2.245032 3.296338 3.862163 9 H 3.353864 2.187986 1.107145 2.216792 3.516094 10 H 3.871514 3.444171 2.196420 1.102842 2.195547 11 H 3.444153 3.871455 3.300676 2.195537 1.102838 12 H 2.188000 3.353834 3.711180 3.516126 2.216774 13 H 2.757392 3.271797 3.284803 2.189692 1.104467 14 H 3.271541 2.757318 2.183579 1.104466 2.189710 15 C 3.234676 3.234146 3.341853 4.533564 4.533801 16 C 2.882754 2.493988 1.553277 2.481579 2.926931 17 C 2.493834 2.882416 2.543770 2.927268 2.481759 18 H 4.313083 4.312670 4.324472 5.517835 5.517986 19 H 3.922072 3.475030 2.219173 2.793294 3.407840 20 H 3.474886 3.921963 3.368660 3.408831 2.793914 21 H 2.850330 2.849470 3.428893 4.697504 4.697964 22 O 2.944017 3.429782 3.486952 4.233815 3.788656 23 O 3.430978 2.944685 2.478729 3.788497 4.233856 6 7 8 9 10 6 C 0.000000 7 H 2.245031 0.000000 8 H 3.444139 2.619064 0.000000 9 H 3.711179 4.319174 2.457482 0.000000 10 H 3.300889 4.898957 4.230313 2.559635 0.000000 11 H 2.196421 4.230327 4.898961 4.216370 2.330676 12 H 1.107143 2.457539 4.319170 4.816945 4.216546 13 H 2.183571 3.317806 4.130866 4.187060 2.915926 14 H 3.284735 4.130481 3.317777 2.528927 1.764918 15 C 3.342548 3.742071 3.741161 3.892624 5.011569 16 C 2.543805 3.883759 3.316941 2.200118 2.719454 17 C 1.553296 3.316786 3.883349 3.513551 3.321020 18 H 4.324966 4.745504 4.744752 4.762375 5.881899 19 H 3.368287 4.948137 4.245847 2.538172 2.571351 20 H 2.219168 4.245558 4.947943 4.280104 3.516402 21 H 3.430021 3.133181 3.131626 3.955654 5.367710 22 O 2.478798 3.442797 4.230657 4.332855 4.695184 23 O 3.487602 4.232156 3.443414 2.765702 4.081342 11 12 13 14 15 11 H 0.000000 12 H 2.559653 0.000000 13 H 1.764922 2.528815 0.000000 14 H 2.916047 4.186936 2.311790 0.000000 15 C 5.011739 3.893793 5.381484 5.381075 0.000000 16 C 3.320365 3.513601 3.941246 3.454288 2.349559 17 C 2.719621 2.200148 3.454415 3.941452 2.349681 18 H 5.881948 4.763270 6.405723 6.405425 1.098976 19 H 3.514902 4.279678 4.477113 3.787787 3.127526 20 H 2.572071 2.537906 3.788249 4.478026 3.127317 21 H 5.368183 3.957548 5.378537 5.377798 1.099385 22 O 4.081777 2.766170 4.633708 5.177767 1.439750 23 O 4.694768 4.333668 5.178074 4.633614 1.439730 16 17 18 19 20 16 C 0.000000 17 C 1.557965 0.000000 18 H 3.171043 3.171032 0.000000 19 H 1.106275 2.250533 3.704423 0.000000 20 H 2.250529 1.106271 3.703944 2.465427 0.000000 21 H 2.910059 2.910343 1.864509 3.861414 3.861496 22 O 2.383885 1.443699 2.054465 3.126411 2.019460 23 O 1.443667 2.383921 2.054434 2.019406 3.125963 21 22 23 21 H 0.000000 22 O 2.083786 0.000000 23 O 2.083809 2.309919 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): 2.0281948 1.1668915 1.0586479 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 387.8795512946 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000820 0.000000 0.001003 Rot= 1.000000 -0.000002 -0.000156 0.000004 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114007739647 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.95D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-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 0.000102036 -0.000044667 0.000075069 2 6 0.000112972 0.000059333 0.000079325 3 6 -0.000130715 0.000000719 0.000036154 4 6 -0.000026097 0.000017799 0.000183796 5 6 -0.000033549 -0.000024270 0.000181284 6 6 -0.000138428 0.000004684 0.000036387 7 1 0.000050988 0.000051389 -0.000088704 8 1 0.000054209 -0.000054854 -0.000095164 9 1 -0.000015581 -0.000009903 0.000003355 10 1 0.000010834 -0.000006193 0.000043046 11 1 0.000009489 0.000005169 0.000041570 12 1 -0.000017000 0.000010543 0.000003989 13 1 -0.000027276 0.000004311 0.000016196 14 1 -0.000027105 -0.000005975 0.000016609 15 6 0.000460639 -0.000005772 0.000510663 16 6 -0.000050243 0.000010454 -0.000126941 17 6 -0.000049802 -0.000002895 -0.000132858 18 1 0.000187196 -0.000000840 0.000188185 19 1 0.000007065 0.000001006 -0.000007428 20 1 0.000007395 -0.000000019 -0.000008250 21 1 0.000122658 0.000000081 -0.000158213 22 8 -0.000302217 0.000191558 -0.000402061 23 8 -0.000307467 -0.000201657 -0.000396010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510663 RMS 0.000141833 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 = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.087327594 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24044 NET REACTION COORDINATE UP TO THIS POINT = 4.87107 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650102 -0.673983 1.463815 2 6 0 0.648506 0.667366 1.467433 3 6 0 0.764008 1.302911 0.097767 4 6 0 2.077584 0.777070 -0.546063 5 6 0 2.079275 -0.769474 -0.550395 6 6 0 0.766994 -1.301829 0.090725 7 1 0 0.577404 -1.315295 2.327482 8 1 0 0.574296 1.303828 2.334553 9 1 0 0.745973 2.408827 0.146515 10 1 0 2.187944 1.172181 -1.569667 11 1 0 2.190281 -1.158593 -1.576223 12 1 0 0.751539 -2.408031 0.133477 13 1 0 2.944254 -1.152739 0.019459 14 1 0 2.941605 1.159030 0.026117 15 6 0 -2.285227 -0.003197 0.342724 16 6 0 -0.391445 0.780947 -0.799558 17 6 0 -0.389820 -0.777676 -0.803562 18 1 0 -3.349355 -0.003724 0.068444 19 1 0 -0.373303 1.237792 -1.806770 20 1 0 -0.371053 -1.229296 -1.813114 21 1 0 -2.064373 -0.005517 1.420030 22 8 0 -1.681989 -1.153414 -0.279774 23 8 0 -1.684568 1.151278 -0.274320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341355 0.000000 3 C 2.405654 1.514345 0.000000 4 C 2.860571 2.471531 1.554512 0.000000 5 C 2.471577 2.860636 2.538665 1.546551 0.000000 6 C 1.514341 2.405638 2.604751 2.538693 1.554515 7 H 1.078187 2.162333 3.444046 3.858210 3.291764 8 H 2.162329 1.078187 2.244817 3.291701 3.858299 9 H 3.353831 2.187923 1.107136 2.217089 3.516386 10 H 3.869792 3.442191 2.196593 1.102750 2.195621 11 H 3.442213 3.869760 3.300834 2.195615 1.102751 12 H 2.187925 3.353823 3.711135 3.516395 2.217077 13 H 2.752908 3.268007 3.284786 2.189770 1.104452 14 H 3.267705 2.752713 2.183521 1.104453 2.189773 15 C 3.212935 3.212696 3.326223 4.520274 4.520367 16 C 2.885221 2.496727 1.553290 2.482011 2.927515 17 C 2.496635 2.885080 2.544122 2.927734 2.482054 18 H 4.288585 4.288405 4.316006 5.517148 5.517187 19 H 3.924151 3.477050 2.219229 2.794368 3.409213 20 H 3.476980 3.924132 3.369258 3.409801 2.794638 21 H 2.795914 2.795483 3.385277 4.651212 4.651454 22 O 2.951034 3.434993 3.486972 4.234627 3.790481 23 O 3.435604 2.951458 2.481324 3.790470 4.234621 6 7 8 9 10 6 C 0.000000 7 H 2.244818 0.000000 8 H 3.444030 2.619134 0.000000 9 H 3.711134 4.319040 2.457235 0.000000 10 H 3.301019 4.895829 4.226597 2.560049 0.000000 11 H 2.196583 4.226682 4.895825 4.216674 2.330785 12 H 1.107136 2.457246 4.319034 4.816879 4.216856 13 H 2.183521 3.309890 4.124449 4.187282 2.915918 14 H 3.284651 4.124076 3.309683 2.529286 1.764853 15 C 3.326560 3.722301 3.721904 3.878728 5.004799 16 C 2.544119 3.887323 3.320951 2.199719 2.720180 17 C 1.553289 3.320842 3.887151 3.513755 3.321705 18 H 4.316237 4.716239 4.715928 4.753757 5.893033 19 H 3.369041 4.951175 4.248865 2.537601 2.573035 20 H 2.219237 4.248706 4.951115 4.280634 3.517787 21 H 3.385870 3.085121 3.084365 3.917772 5.329865 22 O 2.481293 3.453816 4.238344 4.332006 4.695593 23 O 3.487284 4.239089 3.454266 2.768765 4.083468 11 12 13 14 15 11 H 0.000000 12 H 2.560107 0.000000 13 H 1.764854 2.529181 0.000000 14 H 2.916052 4.187104 2.311779 0.000000 15 C 5.004745 3.879300 5.364086 5.363841 0.000000 16 C 3.321195 3.513766 3.941677 3.454549 2.346509 17 C 2.720115 2.199728 3.454574 3.941775 2.346563 18 H 5.892895 4.754183 6.397823 6.397653 1.098907 19 H 3.516785 4.280404 4.478385 3.788706 3.133023 20 H 2.573237 2.537488 3.788858 4.478903 3.132893 21 H 5.330028 3.918757 5.325792 5.325315 1.099714 22 O 4.083538 2.768917 4.635910 5.178667 1.440278 23 O 4.695201 4.332390 5.178879 4.635925 1.440259 16 17 18 19 20 16 C 0.000000 17 C 1.558629 0.000000 18 H 3.180938 3.180918 0.000000 19 H 1.106124 2.251402 3.730238 0.000000 20 H 2.251397 1.106122 3.729955 2.467097 0.000000 21 H 2.888561 2.888723 1.864931 3.849386 3.849440 22 O 2.382737 1.444034 2.055031 3.124459 2.018772 23 O 1.444018 2.382715 2.055002 2.018738 3.124154 21 22 23 21 H 0.000000 22 O 2.086437 0.000000 23 O 2.086444 2.304700 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): 2.0267770 1.1684792 1.0611134 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 387.9863087738 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000700 -0.000004 0.000953 Rot= 1.000000 0.000002 -0.000211 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056218828 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.39D-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 -0.000017620 -0.000006601 -0.000002991 2 6 -0.000016601 0.000009516 -0.000003490 3 6 -0.000013971 0.000001813 -0.000010458 4 6 0.000000855 0.000000778 0.000021672 5 6 0.000000553 -0.000002503 0.000023712 6 6 -0.000015674 -0.000000974 -0.000009182 7 1 -0.000001975 0.000000871 -0.000002411 8 1 -0.000001743 -0.000000786 -0.000002822 9 1 -0.000000511 -0.000000541 -0.000000684 10 1 0.000000953 -0.000001080 0.000005080 11 1 0.000001041 0.000000620 0.000005232 12 1 -0.000000819 0.000000710 -0.000000459 13 1 -0.000003699 0.000000735 0.000001906 14 1 -0.000003579 -0.000000739 0.000001559 15 6 0.000054123 -0.000004420 0.000040030 16 6 -0.000032558 0.000007935 -0.000036150 17 6 -0.000032687 -0.000007703 -0.000037570 18 1 0.000385276 -0.000000516 0.000096413 19 1 0.000003895 -0.000003498 -0.000000986 20 1 0.000004364 0.000003845 -0.000000826 21 1 -0.000055041 0.000000085 -0.000373455 22 8 -0.000128684 0.000218153 0.000140746 23 8 -0.000125898 -0.000215699 0.000145133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385276 RMS 0.000083384 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 = 0.000000819 at pt 21 Maximum DWI gradient std dev = 0.422916878 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25114 NET REACTION COORDINATE UP TO THIS POINT = 5.12220 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000357 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641174 -0.713663 1.443746 2 6 0 0.637741 0.705543 1.446896 3 6 0 1.037030 1.359949 0.302236 4 6 0 2.116460 0.775087 -0.576346 5 6 0 2.119669 -0.767251 -0.580401 6 6 0 1.044657 -1.361315 0.297121 7 1 0 0.168256 -1.253712 2.258956 8 1 0 0.162752 1.239889 2.264571 9 1 0 0.870264 2.430651 0.190596 10 1 0 2.050840 1.163865 -1.609021 11 1 0 2.053512 -1.150872 -1.615010 12 1 0 0.881036 -2.431688 0.179282 13 1 0 3.096785 -1.131134 -0.194064 14 1 0 3.091155 1.141025 -0.185905 15 6 0 -2.366996 -0.002305 0.324355 16 6 0 -0.597431 0.694857 -0.969321 17 6 0 -0.597334 -0.690394 -0.973680 18 1 0 -3.412475 -0.002487 -0.008204 19 1 0 -0.244275 1.424980 -1.672043 20 1 0 -0.240668 -1.417379 -1.677535 21 1 0 -2.200191 -0.005032 1.409438 22 8 0 -1.710225 -1.165123 -0.250128 23 8 0 -1.712471 1.164232 -0.244477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419214 0.000000 3 C 2.399920 1.377652 0.000000 4 C 2.910948 2.506982 1.509682 0.000000 5 C 2.507188 2.911214 2.544825 1.542346 0.000000 6 C 1.377317 2.399889 2.721279 2.544783 1.509506 7 H 1.086219 2.172220 3.378572 3.993803 3.479455 8 H 2.172328 1.086155 2.151635 3.479055 3.993995 9 H 3.392577 2.146708 1.089347 2.209547 3.518810 10 H 3.851189 3.397873 2.172364 1.105383 2.189065 11 H 3.397328 3.850448 3.318627 2.189087 1.105422 12 H 2.146628 3.392382 3.796835 3.518615 2.209453 13 H 2.981062 3.480378 3.270229 2.177351 1.111946 14 H 3.478224 2.979081 2.122649 1.111929 2.177368 15 C 3.287575 3.284752 3.666554 4.638639 4.640462 16 C 3.056299 2.713646 2.175010 2.743368 3.109927 17 C 2.716320 3.055035 2.915993 3.109692 2.746394 18 H 4.364172 4.361522 4.663764 5.612176 5.613990 19 H 3.881488 3.320139 2.354517 2.682532 3.403790 20 H 3.318924 3.878205 3.642192 3.402290 2.682827 21 H 2.928598 2.925778 3.683567 4.815121 4.816806 22 O 2.932934 3.448511 3.772069 4.302830 3.864643 23 O 3.451990 2.931661 2.810153 3.862937 4.304505 6 7 8 9 10 6 C 0.000000 7 H 2.151385 0.000000 8 H 3.378591 2.493614 0.000000 9 H 3.797468 4.283160 2.493964 0.000000 10 H 3.319987 4.934577 4.309916 2.497425 0.000000 11 H 2.172169 4.309568 4.933747 4.181817 2.314746 12 H 1.089200 2.494138 4.283087 4.862364 4.182639 13 H 2.122611 3.822122 4.502798 4.218018 2.891907 14 H 3.268513 4.500606 3.819705 2.595620 1.762962 15 C 3.672468 3.425814 3.421566 4.051792 4.961368 16 C 2.920303 3.847723 3.366452 2.551964 2.764512 17 C 2.182018 3.369480 3.845776 3.640096 3.294656 18 H 4.669653 4.418960 4.414890 4.929658 5.811265 19 H 3.647244 4.774759 3.961926 2.392278 2.310781 20 H 2.356792 3.961057 4.771166 4.419437 3.452322 21 H 3.688603 2.808990 2.804386 4.104365 5.343096 22 O 2.815554 3.135609 3.951688 4.447780 4.627784 23 O 3.778025 3.956105 3.133291 2.909231 4.003060 11 12 13 14 15 11 H 0.000000 12 H 2.496933 0.000000 13 H 1.762923 2.596223 0.000000 14 H 2.893413 4.216903 2.272181 0.000000 15 C 4.961978 4.058652 5.603206 5.599909 0.000000 16 C 3.294104 3.644233 4.193149 3.797166 2.300216 17 C 2.765922 2.558711 3.801127 4.192808 2.300014 18 H 5.811852 4.936638 6.608998 6.605785 1.097097 19 H 3.452258 4.423529 4.458792 3.662558 3.244794 20 H 2.310454 2.394747 3.663498 4.457739 3.245191 21 H 5.343615 4.110462 5.647767 5.644192 1.097833 22 O 4.003601 2.916027 4.807457 5.326884 1.453796 23 O 4.628249 4.453817 5.329183 4.804039 1.453541 16 17 18 19 20 16 C 0.000000 17 C 1.385257 0.000000 18 H 3.055242 3.054567 0.000000 19 H 1.073134 2.255475 3.852727 0.000000 20 H 2.256188 1.072907 3.853433 2.842366 0.000000 21 H 2.952487 2.952647 1.865301 3.919957 3.919676 22 O 2.283653 1.409760 2.075549 3.298406 2.064152 23 O 1.410328 2.283617 2.075348 2.064348 3.299178 21 22 23 21 H 0.000000 22 O 2.083275 0.000000 23 O 2.083383 2.329362 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): 1.9490516 1.0784320 0.9917884 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 381.9788095461 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= -0.005474 -0.000006 -0.004295 Rot= 1.000000 0.000004 0.000502 -0.000015 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.711387167524E-02 A.U. after 18 cycles NFock= 17 Conv=0.56D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=1.14D-07 Max=9.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.27D-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 0.000545210 -0.002559113 -0.000946048 2 6 0.000557040 0.002579247 -0.000961087 3 6 0.008242852 0.003154320 0.007153164 4 6 -0.000334406 -0.000051415 0.000159885 5 6 -0.000330985 0.000031889 0.000161761 6 6 0.008122675 -0.003111905 0.006967161 7 1 -0.000526096 0.000156475 -0.000255614 8 1 -0.000526029 -0.000159126 -0.000255164 9 1 0.000188567 0.000061440 0.000078524 10 1 -0.000256320 0.000027111 0.000056445 11 1 -0.000262107 -0.000027000 0.000065300 12 1 0.000211331 -0.000075310 0.000089892 13 1 0.000118015 0.000070202 -0.000229472 14 1 0.000122960 -0.000069830 -0.000231800 15 6 -0.000648738 -0.000017258 0.000358581 16 6 -0.008017561 -0.002558114 -0.007773337 17 6 -0.007872386 0.002551544 -0.007634256 18 1 -0.000045625 -0.000000171 0.000034128 19 1 0.000586741 0.000110674 0.000968614 20 1 0.000602989 -0.000105381 0.000959933 21 1 -0.000014482 0.000001186 0.000018617 22 8 -0.000261394 -0.000324266 0.000622319 23 8 -0.000202254 0.000314800 0.000592451 ------------------------------------------------------------------- Cartesian Forces: Max 0.008242852 RMS 0.002778043 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 = 0.000015625 at pt 22 Maximum DWI gradient std dev = 0.029383444 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 0.25781 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642234 -0.718175 1.441773 2 6 0 0.638810 0.710076 1.444948 3 6 0 1.050413 1.364812 0.314423 4 6 0 2.116095 0.775028 -0.576049 5 6 0 2.119294 -0.767208 -0.580108 6 6 0 1.057816 -1.366106 0.309051 7 1 0 0.157864 -1.251301 2.254834 8 1 0 0.152343 1.237418 2.260464 9 1 0 0.874771 2.432807 0.192723 10 1 0 2.045704 1.164149 -1.608091 11 1 0 2.048360 -1.151181 -1.614068 12 1 0 0.885837 -2.433915 0.181546 13 1 0 3.099558 -1.129841 -0.198934 14 1 0 3.094022 1.139717 -0.190849 15 6 0 -2.368032 -0.002331 0.324926 16 6 0 -0.610760 0.689753 -0.981878 17 6 0 -0.610418 -0.685313 -0.985994 18 1 0 -3.413500 -0.002493 -0.007501 19 1 0 -0.231982 1.430888 -1.657725 20 1 0 -0.228250 -1.423172 -1.663249 21 1 0 -2.200493 -0.005002 1.409860 22 8 0 -1.710661 -1.165559 -0.249361 23 8 0 -1.712853 1.164648 -0.243738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428258 0.000000 3 C 2.403406 1.369739 0.000000 4 C 2.910932 2.504201 1.508795 0.000000 5 C 2.504419 2.911195 2.547194 1.542245 0.000000 6 C 1.369520 2.403406 2.730933 2.547118 1.508648 7 H 1.086234 2.175827 3.377260 3.994318 3.481156 8 H 2.175911 1.086189 2.147053 3.480795 3.994531 9 H 3.397483 2.142791 1.089163 2.209101 3.519404 10 H 3.848966 3.392135 2.174150 1.105206 2.189133 11 H 3.391585 3.848206 3.323431 2.189144 1.105232 12 H 2.142728 3.397335 3.804611 3.519205 2.208947 13 H 2.983259 3.484670 3.268917 2.176681 1.112526 14 H 3.482597 2.981357 2.117145 1.112528 2.176690 15 C 3.289602 3.286803 3.681706 4.639336 4.641144 16 C 3.070235 2.729712 2.212600 2.758207 3.120473 17 C 2.732082 3.068740 2.941506 3.120020 2.760938 18 H 4.365956 4.363321 4.679709 5.612860 5.614666 19 H 3.871642 3.302186 2.353353 2.667141 3.394316 20 H 3.300898 3.868259 3.649523 3.392645 2.667292 21 H 2.930995 2.928175 3.693882 4.815103 4.816793 22 O 2.931928 3.450899 3.787368 4.303099 3.864793 23 O 3.454331 2.930634 2.826173 3.863040 4.304714 6 7 8 9 10 6 C 0.000000 7 H 2.146897 0.000000 8 H 3.377312 2.488731 0.000000 9 H 3.805099 4.282395 2.495278 0.000000 10 H 3.324688 4.931584 4.307656 2.494696 0.000000 11 H 2.173880 4.307249 4.930749 4.181719 2.315340 12 H 1.089060 2.495404 4.282360 4.866748 4.182602 13 H 2.117211 3.832661 4.509837 4.218475 2.891145 14 H 3.267290 4.507699 3.830399 2.596976 1.762992 15 C 3.687352 3.415351 3.411096 4.057481 4.957650 16 C 2.945708 3.851594 3.375655 2.573855 2.770198 17 C 2.218924 3.378397 3.849441 3.649362 3.295831 18 H 4.685329 4.408210 4.404120 4.935590 5.807396 19 H 3.654444 4.759646 3.941744 2.377583 2.293789 20 H 2.355247 3.940811 4.755956 4.419261 3.445017 21 H 3.698779 2.798051 2.793380 4.108721 5.339020 22 O 2.831343 3.125657 3.942627 4.452879 4.624279 23 O 3.793006 3.947056 3.123345 2.914537 3.998526 11 12 13 14 15 11 H 0.000000 12 H 2.494213 0.000000 13 H 1.762973 2.597294 0.000000 14 H 2.892606 4.217298 2.269578 0.000000 15 C 4.958233 4.064582 5.607160 5.603956 0.000000 16 C 3.295394 3.653856 4.205994 3.814919 2.296676 17 C 2.771391 2.580608 3.818506 4.205457 2.296559 18 H 5.807964 4.942858 6.612675 6.609546 1.097046 19 H 3.445134 4.423702 4.447984 3.646753 3.247727 20 H 2.293328 2.380349 3.647543 4.446780 3.248122 21 H 5.339534 4.115071 5.651905 5.648410 1.097797 22 O 3.999108 2.921679 4.810615 5.329417 1.454319 23 O 4.624672 4.459116 5.331603 4.807231 1.454124 16 17 18 19 20 16 C 0.000000 17 C 1.375073 0.000000 18 H 3.046960 3.046466 0.000000 19 H 1.072158 2.252276 3.860036 0.000000 20 H 2.252783 1.071989 3.860783 2.854068 0.000000 21 H 2.954716 2.954874 1.865557 3.917511 3.917263 22 O 2.277837 1.408473 2.076266 3.303258 2.064699 23 O 1.408895 2.277864 2.076108 2.064757 3.303917 21 22 23 21 H 0.000000 22 O 2.083229 0.000000 23 O 2.083329 2.330215 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): 1.9431493 1.0747080 0.9887308 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 381.7338572815 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000082 0.000000 0.000200 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944084963675E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=8.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=9.50D-08 Max=7.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.32D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 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 0.000815983 -0.003494066 -0.001271206 2 6 0.000815019 0.003503928 -0.001238441 3 6 0.012935665 0.004934359 0.011003565 4 6 -0.000206713 -0.000016252 0.000405302 5 6 -0.000221012 0.000009714 0.000398206 6 6 0.012784392 -0.004886045 0.010835428 7 1 -0.000810523 0.000215470 -0.000355311 8 1 -0.000812236 -0.000219898 -0.000355248 9 1 0.000464571 0.000196364 0.000239457 10 1 -0.000463099 0.000024161 0.000100146 11 1 -0.000459450 -0.000026135 0.000099443 12 1 0.000473740 -0.000199933 0.000243651 13 1 0.000248497 0.000120111 -0.000446965 14 1 0.000255221 -0.000119973 -0.000453075 15 6 -0.001068119 -0.000017530 0.000594104 16 6 -0.012570763 -0.003630888 -0.012229133 17 6 -0.012408585 0.003626206 -0.012060777 18 1 -0.000084451 -0.000000715 0.000058813 19 1 0.000830946 0.000273612 0.001218608 20 1 0.000827694 -0.000272853 0.001215169 21 1 -0.000031357 0.000001854 0.000033755 22 8 -0.000674853 -0.000543745 0.000993678 23 8 -0.000640568 0.000522254 0.000970830 ------------------------------------------------------------------- Cartesian Forces: Max 0.012935665 RMS 0.004328649 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 = 0.000015864 at pt 45 Maximum DWI gradient std dev = 0.018801663 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.51559 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643122 -0.721826 1.440425 2 6 0 0.639696 0.713737 1.443633 3 6 0 1.064152 1.369981 0.326176 4 6 0 2.116054 0.775028 -0.575541 5 6 0 2.119236 -0.767214 -0.579608 6 6 0 1.071402 -1.371229 0.320633 7 1 0 0.147655 -1.248915 2.250814 8 1 0 0.142105 1.234976 2.256451 9 1 0 0.881696 2.435744 0.196560 10 1 0 2.039539 1.164332 -1.606957 11 1 0 2.042243 -1.151388 -1.612938 12 1 0 0.892860 -2.436877 0.185424 13 1 0 3.103216 -1.128318 -0.205121 14 1 0 3.097772 1.138203 -0.197112 15 6 0 -2.369190 -0.002349 0.325565 16 6 0 -0.624207 0.685798 -0.994849 17 6 0 -0.623705 -0.681363 -0.998795 18 1 0 -3.414670 -0.002504 -0.006714 19 1 0 -0.221655 1.436071 -1.645096 20 1 0 -0.217979 -1.428325 -1.650658 21 1 0 -2.200931 -0.004980 1.410337 22 8 0 -1.711329 -1.166004 -0.248560 23 8 0 -1.713497 1.165076 -0.242955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435571 0.000000 3 C 2.407171 1.363645 0.000000 4 C 2.911051 2.502090 1.507833 0.000000 5 C 2.502300 2.911316 2.549755 1.542251 0.000000 6 C 1.363482 2.407194 2.741225 2.549676 1.507721 7 H 1.086297 2.178451 3.376806 3.994900 3.482881 8 H 2.178530 1.086260 2.143446 3.482558 3.995128 9 H 3.402112 2.139874 1.089010 2.208565 3.520353 10 H 3.846311 3.386546 2.175011 1.105093 2.189216 11 H 3.386013 3.845576 3.327780 2.189228 1.105118 12 H 2.139812 3.401992 3.813308 3.520172 2.208404 13 H 2.987494 3.490056 3.268265 2.175874 1.113038 14 H 3.488057 2.985691 2.112619 1.113048 2.175880 15 C 3.291592 3.288806 3.697448 4.640443 4.642232 16 C 3.085139 2.746711 2.250282 2.773592 3.132116 17 C 2.748869 3.083494 2.968572 3.131532 2.776115 18 H 4.367758 4.365133 4.696209 5.614003 5.615791 19 H 3.863263 3.286934 2.354481 2.654393 3.386665 20 H 3.285639 3.859879 3.658175 3.385018 2.654578 21 H 2.933157 2.930328 3.704955 4.815442 4.817129 22 O 2.931451 3.453152 3.803266 4.303880 3.865469 23 O 3.456562 2.930154 2.842751 3.863704 4.305453 6 7 8 9 10 6 C 0.000000 7 H 2.143332 0.000000 8 H 3.376876 2.483904 0.000000 9 H 3.813716 4.281996 2.496395 0.000000 10 H 3.328958 4.928021 4.304785 2.491940 0.000000 11 H 2.174754 4.304364 4.927213 4.181946 2.315729 12 H 1.088928 2.496482 4.281973 4.872647 4.182847 13 H 2.112745 3.844672 4.518039 4.218891 2.890120 14 H 3.266724 4.515957 3.842565 2.597996 1.763009 15 C 3.702908 3.405146 3.400867 4.065611 4.953047 16 C 2.972700 3.856581 3.385230 2.597982 2.774746 17 C 2.256146 3.387782 3.854277 3.662166 3.296865 18 H 4.701639 4.397742 4.393623 4.944202 5.802645 19 H 3.662925 4.745910 3.923625 2.368212 2.277783 20 H 2.356215 3.922672 4.742187 4.421824 3.438047 21 H 3.709752 2.787406 2.782664 4.114970 5.334130 22 O 2.847752 3.116018 3.933829 4.460325 4.620035 23 O 3.808693 3.938290 3.113708 2.922807 3.993217 11 12 13 14 15 11 H 0.000000 12 H 2.491519 0.000000 13 H 1.762993 2.598178 0.000000 14 H 2.891527 4.217721 2.266542 0.000000 15 C 4.953667 4.072780 5.612189 5.609074 0.000000 16 C 3.296551 3.666830 4.219997 3.833299 2.293905 17 C 2.775855 2.604645 3.836617 4.219349 2.293841 18 H 5.803257 4.951556 6.617376 6.614330 1.097014 19 H 3.438199 4.426362 4.438962 3.633727 3.250302 20 H 2.277437 2.371147 3.634545 4.437799 3.250626 21 H 5.334695 4.121417 5.657347 5.653938 1.097747 22 O 3.993875 2.930061 4.814889 5.332867 1.454818 23 O 4.620438 4.466618 5.334962 4.811562 1.454658 16 17 18 19 20 16 C 0.000000 17 C 1.367167 0.000000 18 H 3.039219 3.038842 0.000000 19 H 1.071345 2.250084 3.866412 0.000000 20 H 2.250472 1.071210 3.867086 2.864404 0.000000 21 H 2.957727 2.957880 1.865798 3.915333 3.915061 22 O 2.273313 1.407357 2.076920 3.307603 2.065135 23 O 1.407694 2.273385 2.076786 2.065195 3.308162 21 22 23 21 H 0.000000 22 O 2.083178 0.000000 23 O 2.083266 2.331088 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): 1.9364512 1.0705539 0.9853788 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 381.4406699053 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000087 -0.000001 0.000180 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124673774856E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.91D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=7.36D-08 Max=5.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.01D-08 Max=7.49D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 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 0.000803936 -0.003328089 -0.000955597 2 6 0.000804884 0.003334569 -0.000919834 3 6 0.015362762 0.005930599 0.012514834 4 6 0.000172729 0.000040303 0.000706932 5 6 0.000151413 -0.000046176 0.000697980 6 6 0.015200235 -0.005876856 0.012330800 7 1 -0.000913932 0.000232331 -0.000388596 8 1 -0.000916367 -0.000237553 -0.000388558 9 1 0.000774322 0.000311399 0.000449443 10 1 -0.000624758 0.000011439 0.000130207 11 1 -0.000620051 -0.000014063 0.000129709 12 1 0.000781732 -0.000313409 0.000451493 13 1 0.000371579 0.000157674 -0.000645386 14 1 0.000380265 -0.000156478 -0.000653164 15 6 -0.001363263 -0.000020019 0.000756188 16 6 -0.014778395 -0.003232279 -0.014596216 17 6 -0.014607856 0.003232540 -0.014415483 18 1 -0.000114435 -0.000001113 0.000079121 19 1 0.000760381 0.000307641 0.001163390 20 1 0.000755156 -0.000307472 0.001158460 21 1 -0.000047904 0.000001998 0.000044450 22 8 -0.001182672 -0.000641699 0.001189003 23 8 -0.001149760 0.000614711 0.001160823 ------------------------------------------------------------------- Cartesian Forces: Max 0.015362762 RMS 0.005056089 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 = 0.000010527 at pt 45 Maximum DWI gradient std dev = 0.010341837 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.77338 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643850 -0.724713 1.439613 2 6 0 0.640426 0.716629 1.442854 3 6 0 1.078164 1.375317 0.337572 4 6 0 2.116404 0.775079 -0.574809 5 6 0 2.119565 -0.767270 -0.578884 6 6 0 1.085270 -1.376518 0.331865 7 1 0 0.137876 -1.246653 2.246967 8 1 0 0.132297 1.232657 2.252609 9 1 0 0.891271 2.439458 0.202328 10 1 0 2.032394 1.164348 -1.605621 11 1 0 2.035149 -1.151432 -1.611603 12 1 0 0.902502 -2.440607 0.191204 13 1 0 3.107763 -1.126644 -0.212667 14 1 0 3.102419 1.136548 -0.204744 15 6 0 -2.370468 -0.002367 0.326268 16 6 0 -0.637741 0.682887 -1.008153 17 6 0 -0.637090 -0.678450 -1.011939 18 1 0 -3.416010 -0.002517 -0.005789 19 1 0 -0.213967 1.440483 -1.634824 20 1 0 -0.210353 -1.432716 -1.640431 21 1 0 -2.201488 -0.004959 1.410865 22 8 0 -1.712275 -1.166445 -0.247750 23 8 0 -1.714423 1.165497 -0.242165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441349 0.000000 3 C 2.411069 1.359093 0.000000 4 C 2.911304 2.500578 1.506873 0.000000 5 C 2.500775 2.911569 2.552467 1.542358 0.000000 6 C 1.358973 2.411109 2.751850 2.552384 1.506789 7 H 1.086394 2.180282 3.377079 3.995547 3.484585 8 H 2.180355 1.086363 2.140651 3.484301 3.995785 9 H 3.406475 2.137749 1.088860 2.207952 3.521663 10 H 3.843183 3.381009 2.175100 1.105062 2.189277 11 H 3.380492 3.842474 3.331601 2.189290 1.105086 12 H 2.137690 3.406383 3.822768 3.521501 2.207789 13 H 2.993734 3.496592 3.268309 2.174969 1.113462 14 H 3.494676 2.992042 2.109199 1.113478 2.174973 15 C 3.293545 3.290775 3.713651 4.642024 4.643789 16 C 3.100866 2.764467 2.287961 2.789552 3.144831 17 C 2.766415 3.099080 2.996871 3.144131 2.791876 18 H 4.369579 4.366968 4.713165 5.615696 5.617461 19 H 3.856953 3.275065 2.358854 2.645189 3.381502 20 H 3.273776 3.853590 3.668491 3.379898 2.645415 21 H 2.935102 2.932267 3.716617 4.816176 4.817855 22 O 2.931492 3.455330 3.819647 4.305260 3.866780 23 O 3.458717 2.930202 2.859836 3.865011 4.306789 6 7 8 9 10 6 C 0.000000 7 H 2.140569 0.000000 8 H 3.377160 2.479323 0.000000 9 H 3.823100 4.282005 2.497211 0.000000 10 H 3.332701 4.923876 4.301276 2.489327 0.000000 11 H 2.174857 4.300846 4.923095 4.182499 2.315789 12 H 1.088795 2.497266 4.281994 4.880091 4.183411 13 H 2.109367 3.858034 4.527393 4.219259 2.888837 14 H 3.266854 4.525378 3.856092 2.598549 1.763004 15 C 3.718931 3.395456 3.391151 4.076372 4.947586 16 C 3.000927 3.862707 3.395257 2.624630 2.778199 17 C 2.293388 3.397630 3.860253 3.678543 3.297651 18 H 4.718412 4.387811 4.383662 4.955726 5.797080 19 H 3.673061 4.734215 3.908353 2.365297 2.263458 20 H 2.360456 3.907396 4.730474 4.427536 3.431598 21 H 3.721317 2.777318 2.772504 4.123214 5.328435 22 O 2.864671 3.106945 3.925548 4.470297 4.615078 23 O 3.824870 3.930046 3.104638 2.934312 3.987185 11 12 13 14 15 11 H 0.000000 12 H 2.488970 0.000000 13 H 1.762991 2.598612 0.000000 14 H 2.890185 4.218109 2.263212 0.000000 15 C 4.948248 4.083576 5.618315 5.615299 0.000000 16 C 3.297456 3.683343 4.235091 3.852281 2.291854 17 C 2.779239 2.631177 3.855338 4.234348 2.291831 18 H 5.797738 4.963127 6.623146 6.620193 1.097005 19 H 3.431776 4.432125 4.432444 3.624351 3.252413 20 H 2.263235 2.368370 3.625201 4.431340 3.252676 21 H 5.329054 4.129735 5.664114 5.660800 1.097685 22 O 3.987920 2.941637 4.820329 5.337312 1.455264 23 O 4.615497 4.476616 5.339312 4.817074 1.455135 16 17 18 19 20 16 C 0.000000 17 C 1.361342 0.000000 18 H 3.032044 3.031768 0.000000 19 H 1.070632 2.248754 3.871573 0.000000 20 H 2.249047 1.070525 3.872177 2.873206 0.000000 21 H 2.961433 2.961573 1.866006 3.913536 3.913249 22 O 2.269991 1.406466 2.077495 3.311339 2.065485 23 O 1.406732 2.270097 2.077385 2.065546 3.311810 21 22 23 21 H 0.000000 22 O 2.083119 0.000000 23 O 2.083197 2.331950 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): 1.9291107 1.0659788 0.9817483 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 381.1011637450 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000091 -0.000001 0.000152 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157818774393E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=7.09D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.65D-06 Max=8.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.44D-06 Max=1.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=3.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.87D-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 0.000712665 -0.002766905 -0.000546771 2 6 0.000716803 0.002768362 -0.000509686 3 6 0.016250528 0.006217565 0.012787823 4 6 0.000654188 0.000096779 0.000985666 5 6 0.000626660 -0.000100947 0.000975076 6 6 0.016090133 -0.006161684 0.012606218 7 1 -0.000905426 0.000224135 -0.000383312 8 1 -0.000908106 -0.000229602 -0.000383347 9 1 0.001064068 0.000400915 0.000657496 10 1 -0.000741516 -0.000008176 0.000156486 11 1 -0.000736332 0.000005091 0.000156087 12 1 0.001069096 -0.000401866 0.000657298 13 1 0.000464382 0.000172640 -0.000801868 14 1 0.000474178 -0.000170649 -0.000810682 15 6 -0.001550139 -0.000020303 0.000853166 16 6 -0.015520957 -0.002467806 -0.015505606 17 6 -0.015358638 0.002473460 -0.015328348 18 1 -0.000136781 -0.000001459 0.000097597 19 1 0.000544645 0.000281804 0.000938015 20 1 0.000539194 -0.000282094 0.000932773 21 1 -0.000060074 0.000002008 0.000051457 22 8 -0.001658456 -0.000647592 0.001223078 23 8 -0.001630113 0.000616326 0.001191385 ------------------------------------------------------------------- Cartesian Forces: Max 0.016250528 RMS 0.005287818 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 = 0.000006414 at pt 34 Maximum DWI gradient std dev = 0.007210860 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.03119 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644465 -0.726973 1.439194 2 6 0 0.641046 0.718889 1.442466 3 6 0 1.092313 1.380626 0.348679 4 6 0 2.117170 0.775171 -0.573862 5 6 0 2.120305 -0.767365 -0.577947 6 6 0 1.099283 -1.381780 0.342819 7 1 0 0.128704 -1.244555 2.243320 8 1 0 0.123095 1.230503 2.248966 9 1 0 0.903493 2.443850 0.210041 10 1 0 2.024338 1.164165 -1.604065 11 1 0 2.027146 -1.151281 -1.610048 12 1 0 0.914766 -2.445005 0.198906 13 1 0 3.113066 -1.124961 -0.221469 14 1 0 3.107829 1.134891 -0.213636 15 6 0 -2.371858 -0.002384 0.327028 16 6 0 -0.651301 0.680781 -1.021638 17 6 0 -0.650515 -0.676339 -1.025274 18 1 0 -3.417523 -0.002534 -0.004690 19 1 0 -0.209068 1.444116 -1.627189 20 1 0 -0.205513 -1.436337 -1.632841 21 1 0 -2.202133 -0.004938 1.411437 22 8 0 -1.713494 -1.166859 -0.246972 23 8 0 -1.715625 1.165890 -0.241408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445869 0.000000 3 C 2.414905 1.355695 0.000000 4 C 2.911647 2.499537 1.505985 0.000000 5 C 2.499719 2.911911 2.555244 1.542545 0.000000 6 C 1.355607 2.414956 2.762421 2.555158 1.505922 7 H 1.086517 2.181507 3.377837 3.996224 3.486221 8 H 2.181575 1.086492 2.138460 3.485975 3.996469 9 H 3.410576 2.136174 1.088723 2.207262 3.523274 10 H 3.839515 3.375369 2.174566 1.105102 2.189277 11 H 3.374866 3.838834 3.334828 2.189293 1.105125 12 H 2.136120 3.410511 3.832676 3.523134 2.207102 13 H 3.001697 3.504189 3.269018 2.174049 1.113788 14 H 3.502363 3.000125 2.106868 1.113807 2.174052 15 C 3.295474 3.292724 3.730103 4.644089 4.645827 16 C 3.117126 2.782700 2.325455 2.806037 3.158447 17 C 2.784447 3.115210 3.025938 3.157647 2.808172 18 H 4.371426 4.368832 4.730393 5.617971 5.619709 19 H 3.852901 3.266715 2.366786 2.639766 3.378984 20 H 3.265434 3.849568 3.680497 3.377434 2.640029 21 H 2.936873 2.934034 3.728621 4.817298 4.818964 22 O 2.932000 3.457470 3.836278 4.307240 3.868741 23 O 3.460835 2.930723 2.877295 3.866976 4.308723 6 7 8 9 10 6 C 0.000000 7 H 2.138401 0.000000 8 H 3.377922 2.475070 0.000000 9 H 3.832937 4.282389 2.497688 0.000000 10 H 3.335853 4.919119 4.297089 2.486939 0.000000 11 H 2.174339 4.296653 4.918363 4.183334 2.315455 12 H 1.088671 2.497719 4.282387 4.888880 4.184251 13 H 2.107059 3.872455 4.537751 4.219576 2.887385 14 H 3.267649 4.535811 3.870683 2.598456 1.762981 15 C 3.735211 3.386440 3.382107 4.089704 4.941305 16 C 3.029924 3.869790 3.405691 2.653833 2.780634 17 C 2.330476 3.407897 3.867191 3.698179 3.298074 18 H 4.735463 4.378572 4.374393 4.970119 5.790771 19 H 3.684887 4.724815 3.896221 2.369108 2.251002 20 H 2.368269 3.895268 4.721064 4.436436 3.425737 21 H 3.733227 2.767938 2.763051 4.133380 5.321946 22 O 2.881970 3.098594 3.917921 4.482711 4.609420 23 O 3.841308 3.922457 3.096293 2.949029 3.980472 11 12 13 14 15 11 H 0.000000 12 H 2.486649 0.000000 13 H 1.762970 2.598413 0.000000 14 H 2.888671 4.218455 2.259871 0.000000 15 C 4.942010 4.096915 5.625426 5.622516 0.000000 16 C 3.297993 3.703084 4.251050 3.871710 2.290400 17 C 2.781618 2.660245 3.874520 4.250230 2.290406 18 H 5.791478 4.977534 6.629889 6.627036 1.097019 19 H 3.425935 4.441045 4.428631 3.618778 3.254072 20 H 2.250898 2.372284 3.619653 4.427594 3.254283 21 H 5.322619 4.139953 5.672051 5.668842 1.097614 22 O 3.981282 2.956385 4.826809 5.342688 1.455651 23 O 4.609858 4.489030 5.344591 4.823634 1.455550 16 17 18 19 20 16 C 0.000000 17 C 1.357125 0.000000 18 H 3.025407 3.025217 0.000000 19 H 1.070020 2.248000 3.875497 0.000000 20 H 2.248218 1.069936 3.876039 2.880461 0.000000 21 H 2.965661 2.965781 1.866171 3.912200 3.911908 22 O 2.267627 1.405805 2.077996 3.314436 2.065735 23 O 1.406014 2.267755 2.077909 2.065796 3.314832 21 22 23 21 H 0.000000 22 O 2.083062 0.000000 23 O 2.083129 2.332756 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): 1.9213827 1.0610381 0.9778917 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 380.7241960508 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000096 -0.000001 0.000121 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191479509036E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=3.46D-08 Max=2.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.47D-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 0.000618361 -0.002157175 -0.000214403 2 6 0.000626293 0.002154612 -0.000178504 3 6 0.016190304 0.006005248 0.012432731 4 6 0.001131372 0.000136324 0.001207297 5 6 0.001099191 -0.000138400 0.001195640 6 6 0.016040258 -0.005951595 0.012263260 7 1 -0.000833221 0.000202378 -0.000356587 8 1 -0.000835742 -0.000207681 -0.000356622 9 1 0.001303032 0.000457492 0.000835153 10 1 -0.000815534 -0.000029960 0.000179375 11 1 -0.000810369 0.000026619 0.000179034 12 1 0.001305670 -0.000457358 0.000832897 13 1 0.000520435 0.000165718 -0.000908700 14 1 0.000530607 -0.000163149 -0.000917848 15 6 -0.001654283 -0.000019179 0.000902241 16 6 -0.015413839 -0.001749537 -0.015473670 17 6 -0.015269164 0.001759831 -0.015309924 18 1 -0.000152678 -0.000001719 0.000115293 19 1 0.000284099 0.000231434 0.000648631 20 1 0.000279292 -0.000231961 0.000643924 21 1 -0.000065569 0.000001915 0.000055074 22 8 -0.002050239 -0.000586088 0.001129940 23 8 -0.002028278 0.000552231 0.001095768 ------------------------------------------------------------------- Cartesian Forces: Max 0.016190304 RMS 0.005232130 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 = 0.000003875 at pt 34 Maximum DWI gradient std dev = 0.005223589 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28901 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645007 -0.728737 1.439049 2 6 0 0.641596 0.720649 1.442352 3 6 0 1.106502 1.385750 0.359554 4 6 0 2.118353 0.775289 -0.572719 5 6 0 2.121459 -0.767484 -0.576815 6 6 0 1.113344 -1.386858 0.353550 7 1 0 0.120272 -1.242650 2.239906 8 1 0 0.114637 1.228543 2.245555 9 1 0 0.918247 2.448781 0.219615 10 1 0 2.015481 1.163769 -1.602270 11 1 0 2.018342 -1.150919 -1.608253 12 1 0 0.929537 -2.449933 0.208448 13 1 0 3.118961 -1.123407 -0.231361 14 1 0 3.113836 1.133369 -0.223621 15 6 0 -2.373351 -0.002401 0.327837 16 6 0 -0.664856 0.679268 -1.035169 17 6 0 -0.663951 -0.674816 -1.038667 18 1 0 -3.419211 -0.002553 -0.003377 19 1 0 -0.206916 1.447015 -1.622272 20 1 0 -0.203411 -1.439228 -1.627965 21 1 0 -2.202813 -0.004919 1.412042 22 8 0 -1.714975 -1.167226 -0.246268 23 8 0 -1.717094 1.166235 -0.240728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449394 0.000000 3 C 2.418541 1.353125 0.000000 4 C 2.912053 2.498861 1.505204 0.000000 5 C 2.499023 2.912313 2.557996 1.542782 0.000000 6 C 1.353060 2.418599 2.772623 2.557909 1.505157 7 H 1.086658 2.182295 3.378884 3.996907 3.487756 8 H 2.182359 1.086636 2.136705 3.487547 3.997153 9 H 3.414425 2.134962 1.088604 2.206496 3.525107 10 H 3.835283 3.369516 2.173539 1.105203 2.189185 11 H 3.369026 3.834630 3.337425 2.189203 1.105225 12 H 2.134912 3.414384 3.842735 3.524991 2.206343 13 H 3.011060 3.512719 3.270327 2.173198 1.114015 14 H 3.510986 3.009613 2.105511 1.114036 2.173200 15 C 3.297400 3.294670 3.746645 4.646634 4.648340 16 C 3.133684 2.801186 2.362643 2.823001 3.172812 17 C 2.802741 3.131650 3.055399 3.171929 2.824961 18 H 4.373306 4.370733 4.747756 5.620837 5.622542 19 H 3.851149 3.261824 2.378330 2.638115 3.379100 20 H 3.260550 3.847850 3.694132 3.377606 2.638405 21 H 2.938490 2.935649 3.740757 4.818764 4.820414 22 O 2.932930 3.459615 3.852978 4.309796 3.871341 23 O 3.462959 2.931676 2.895034 3.869588 4.311231 6 7 8 9 10 6 C 0.000000 7 H 2.136663 0.000000 8 H 3.378968 2.471206 0.000000 9 H 3.842932 4.283107 2.497840 0.000000 10 H 3.338380 4.913754 4.292221 2.484843 0.000000 11 H 2.173329 4.291784 4.913021 4.184394 2.314698 12 H 1.088562 2.497851 4.283112 4.898740 4.185309 13 H 2.105712 3.887610 4.548928 4.219840 2.885868 14 H 3.269042 4.547070 3.886011 2.597572 1.762947 15 C 3.751590 3.378222 3.373863 4.105438 4.934279 16 C 3.059316 3.877668 3.416498 2.685493 2.782185 17 C 2.367288 3.418550 3.874931 3.720683 3.298090 18 H 4.752658 4.370138 4.365933 4.987214 5.783826 19 H 3.698350 4.717813 3.887314 2.379511 2.240463 20 H 2.379703 3.886366 4.714055 4.448403 3.420488 21 H 3.745272 2.759359 2.754405 4.145304 5.314689 22 O 2.899553 3.091097 3.911058 4.497378 4.603106 23 O 3.857827 3.915633 3.088805 2.966793 3.973150 11 12 13 14 15 11 H 0.000000 12 H 2.484620 0.000000 13 H 1.762938 2.597437 0.000000 14 H 2.887089 4.218755 2.256795 0.000000 15 C 4.935029 4.112631 5.633369 5.630568 0.000000 16 C 3.298115 3.725664 4.267672 3.891443 2.289413 17 C 2.783127 2.691754 3.894021 4.266791 2.289438 18 H 5.784579 4.994612 6.637468 6.634721 1.097053 19 H 3.420706 4.453006 4.427545 3.616903 3.255330 20 H 2.240468 2.382752 3.617790 4.426575 3.255499 21 H 5.315417 4.151909 5.680939 5.677838 1.097539 22 O 3.974031 2.974146 4.834157 5.348893 1.455979 23 O 4.603565 4.503674 5.350698 4.831071 1.455901 16 17 18 19 20 16 C 0.000000 17 C 1.354090 0.000000 18 H 3.019263 3.019143 0.000000 19 H 1.069502 2.247586 3.878261 0.000000 20 H 2.247747 1.069436 3.878749 2.886251 0.000000 21 H 2.970230 2.970326 1.866291 3.911366 3.911074 22 O 2.265978 1.405353 2.078433 3.316909 2.065889 23 O 1.405517 2.266117 2.078366 2.065948 3.317243 21 22 23 21 H 0.000000 22 O 2.083012 0.000000 23 O 2.083068 2.333469 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): 1.9134847 1.0557860 0.9738570 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 380.3184655974 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000100 -0.000001 0.000092 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224334172910E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.97D-07 Max=2.27D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.95D-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 0.000546488 -0.001629188 0.000012892 2 6 0.000558083 0.001623940 0.000046099 3 6 0.015582008 0.005488473 0.011764854 4 6 0.001545980 0.000153929 0.001360953 5 6 0.001511034 -0.000153844 0.001348815 6 6 0.015446469 -0.005440079 0.011612590 7 1 -0.000729665 0.000174232 -0.000318508 8 1 -0.000731701 -0.000179085 -0.000318494 9 1 0.001478308 0.000481528 0.000968926 10 1 -0.000851269 -0.000050271 0.000198983 11 1 -0.000846488 0.000046870 0.000198641 12 1 0.001478772 -0.000480403 0.000964996 13 1 0.000542388 0.000142906 -0.000967106 14 1 0.000552312 -0.000139946 -0.000975981 15 6 -0.001697023 -0.000017278 0.000918431 16 6 -0.014836179 -0.001196596 -0.014860067 17 6 -0.014713461 0.001210220 -0.014715704 18 1 -0.000163300 -0.000001892 0.000132522 19 1 0.000036377 0.000177301 0.000360130 20 1 0.000032527 -0.000177867 0.000356393 21 1 -0.000063460 0.000001769 0.000055894 22 8 -0.002346510 -0.000483397 0.000945367 23 8 -0.002331690 0.000448677 0.000909376 ------------------------------------------------------------------- Cartesian Forces: Max 0.015582008 RMS 0.005014218 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 = 0.000002337 at pt 34 Maximum DWI gradient std dev = 0.003916972 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54685 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645511 -0.730115 1.439094 2 6 0 0.642112 0.722022 1.442426 3 6 0 1.120675 1.390573 0.370234 4 6 0 2.119941 0.775418 -0.571404 5 6 0 2.123014 -0.767612 -0.575510 6 6 0 1.127397 -1.391639 0.364095 7 1 0 0.112668 -1.240958 2.236754 8 1 0 0.107012 1.226801 2.242406 9 1 0 0.935324 2.454092 0.230888 10 1 0 2.005959 1.163165 -1.600221 11 1 0 2.008870 -1.150350 -1.606205 12 1 0 0.946610 -2.455232 0.219672 13 1 0 3.125281 -1.122092 -0.242143 14 1 0 3.120267 1.132091 -0.234495 15 6 0 -2.374938 -0.002416 0.328692 16 6 0 -0.678395 0.678179 -1.048633 17 6 0 -0.677385 -0.673714 -1.052006 18 1 0 -3.421076 -0.002574 -0.001808 19 1 0 -0.207334 1.449260 -1.619986 20 1 0 -0.203872 -1.441469 -1.625712 21 1 0 -2.203464 -0.004900 1.412671 22 8 0 -1.716707 -1.167533 -0.245680 23 8 0 -1.718818 1.166517 -0.240166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452145 0.000000 3 C 2.421892 1.351140 0.000000 4 C 2.912504 2.498468 1.504537 0.000000 5 C 2.498610 2.912756 2.560641 1.543039 0.000000 6 C 1.351092 2.421954 2.782227 2.560554 1.504500 7 H 1.086804 2.182787 3.380079 3.997583 3.489180 8 H 2.182845 1.086786 2.135267 3.489006 3.997825 9 H 3.418030 2.133979 1.088506 2.205660 3.527077 10 H 3.830505 3.363389 2.172127 1.105353 2.188981 11 H 3.362914 3.829876 3.339385 2.189003 1.105372 12 H 2.133935 3.418009 3.852685 3.526983 2.205516 13 H 3.021500 3.522025 3.272146 2.172479 1.114149 14 H 3.520388 3.020178 2.104966 1.114170 2.172482 15 C 3.299341 3.296635 3.763170 4.649639 4.651310 16 C 3.150366 2.819759 2.399446 2.840403 3.187797 17 C 2.821138 3.148229 3.084974 3.186848 2.842200 18 H 4.375230 4.372682 4.765162 5.624285 5.625953 19 H 3.851622 3.260184 2.393329 2.640038 3.381712 20 H 3.258912 3.848357 3.709270 3.380275 2.640342 21 H 2.939948 2.937108 3.752855 4.820507 4.822138 22 O 2.934259 3.461813 3.869624 4.312891 3.874556 23 O 3.465138 2.933033 2.912990 3.872822 4.314278 6 7 8 9 10 6 C 0.000000 7 H 2.135235 0.000000 8 H 3.380157 2.467772 0.000000 9 H 3.852828 4.284117 2.497709 0.000000 10 H 3.340274 4.907824 4.286705 2.483086 0.000000 11 H 2.171934 4.286271 4.907109 4.185620 2.313525 12 H 1.088473 2.497707 4.284127 4.909350 4.186529 13 H 2.105165 3.903191 4.560728 4.220043 2.884382 14 H 3.270940 4.558957 3.901759 2.595813 1.762911 15 C 3.767963 3.370886 3.366504 4.123328 4.926616 16 C 3.088824 3.886211 3.427651 2.719400 2.783023 17 C 2.403747 3.429562 3.883348 3.745641 3.297727 18 H 4.769905 4.362579 4.358356 5.006753 5.776381 19 H 3.713326 4.713186 3.881543 2.396057 2.231795 20 H 2.394596 3.880598 4.709422 4.463197 3.415863 21 H 3.757285 2.751622 2.746606 4.158755 5.306707 22 O 2.917358 3.084556 3.905043 4.514040 4.596213 23 O 3.874304 3.909656 3.082281 2.987342 3.965316 11 12 13 14 15 11 H 0.000000 12 H 2.482929 0.000000 13 H 1.762905 2.595600 0.000000 14 H 2.885538 4.218997 2.254201 0.000000 15 C 4.927408 4.130481 5.641980 5.639288 0.000000 16 C 3.297847 3.750667 4.284782 3.911354 2.288776 17 C 2.783933 2.725497 3.913718 4.283856 2.288811 18 H 5.777178 5.014106 6.645741 6.643100 1.097103 19 H 3.416098 4.467772 4.429066 3.618441 3.256258 20 H 2.231895 2.399326 3.619326 4.428159 3.256393 21 H 5.307488 4.165374 5.690523 5.687532 1.097460 22 O 3.966263 2.994658 4.842203 5.355812 1.456252 23 O 4.596694 4.520290 5.357521 4.839212 1.456193 16 17 18 19 20 16 C 0.000000 17 C 1.351898 0.000000 18 H 3.013564 3.013500 0.000000 19 H 1.069069 2.247347 3.880008 0.000000 20 H 2.247465 1.069018 3.880449 2.890737 0.000000 21 H 2.974971 2.975040 1.866369 3.911026 3.910738 22 O 2.264835 1.405065 2.078816 3.318815 2.065962 23 O 1.405196 2.264977 2.078766 2.066018 3.319095 21 22 23 21 H 0.000000 22 O 2.082974 0.000000 23 O 2.083019 2.334058 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): 1.9055852 1.0502702 0.9696826 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 379.8915602671 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000107 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255658258316E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.74D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.84D-09 Max=3.86D-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 0.000501520 -0.001211303 0.000156274 2 6 0.000516299 0.001204449 0.000186000 3 6 0.014682119 0.004819673 0.010948438 4 6 0.001873520 0.000151880 0.001448642 5 6 0.001837673 -0.000149850 0.001436560 6 6 0.014562523 -0.004777928 0.010815335 7 1 -0.000615673 0.000144229 -0.000275582 8 1 -0.000617020 -0.000148449 -0.000275457 9 1 0.001588468 0.000477056 0.001055660 10 1 -0.000854281 -0.000066749 0.000215114 11 1 -0.000850127 0.000063443 0.000214745 12 1 0.001587109 -0.000475182 0.001050509 13 1 0.000537416 0.000111983 -0.000983488 14 1 0.000546656 -0.000108796 -0.000991620 15 6 -0.001694400 -0.000015107 0.000912999 16 6 -0.014011599 -0.000805388 -0.013910736 17 6 -0.013911472 0.000820862 -0.013788471 18 1 -0.000169705 -0.000001987 0.000149337 19 1 -0.000171612 0.000129445 0.000107463 20 1 -0.000174518 -0.000129884 0.000104771 21 1 -0.000054083 0.000001613 0.000054560 22 8 -0.002558308 -0.000364215 0.000703127 23 8 -0.002550506 0.000330207 0.000665818 ------------------------------------------------------------------- Cartesian Forces: Max 0.014682119 RMS 0.004710176 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 = 0.000001391 at pt 34 Maximum DWI gradient std dev = 0.003062829 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.80469 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646008 -0.731197 1.439275 2 6 0 0.642625 0.723096 1.442635 3 6 0 1.134800 1.395020 0.380741 4 6 0 2.121913 0.775544 -0.569941 5 6 0 2.124950 -0.767736 -0.574059 6 6 0 1.141412 -1.396047 0.374480 7 1 0 0.105932 -1.239491 2.233888 8 1 0 0.100262 1.225288 2.239545 9 1 0 0.954462 2.459617 0.243656 10 1 0 1.995929 1.162372 -1.597906 11 1 0 1.998885 -1.149593 -1.603890 12 1 0 0.965724 -2.460736 0.232374 13 1 0 3.131880 -1.121080 -0.253610 14 1 0 3.126975 1.131119 -0.246049 15 6 0 -2.376610 -0.002430 0.329593 16 6 0 -0.691915 0.677389 -1.061944 17 6 0 -0.690816 -0.672909 -1.065206 18 1 0 -3.423116 -0.002598 0.000061 19 1 0 -0.210072 1.450955 -1.620126 20 1 0 -0.206643 -1.443160 -1.625876 21 1 0 -2.204009 -0.004881 1.413313 22 8 0 -1.718686 -1.167771 -0.245248 23 8 0 -1.720794 1.166730 -0.239762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454300 0.000000 3 C 2.424914 1.349569 0.000000 4 C 2.912990 2.498300 1.503974 0.000000 5 C 2.498423 2.913232 2.563114 1.543289 0.000000 6 C 1.349533 2.424976 2.791082 2.563029 1.503945 7 H 1.086948 2.183087 3.381327 3.998250 3.490495 8 H 2.183141 1.086932 2.134064 3.490351 3.998484 9 H 3.421395 2.133143 1.088431 2.204763 3.529095 10 H 3.825226 3.356975 2.170417 1.105541 2.188659 11 H 3.356513 3.824620 3.340727 2.188684 1.105558 12 H 2.133104 3.421390 3.862312 3.529021 2.204629 13 H 3.032726 3.531943 3.274368 2.171930 1.114202 14 H 3.530402 3.031523 2.105058 1.114222 2.171934 15 C 3.301320 3.298640 3.779614 4.653075 4.654710 16 C 3.167056 2.838309 2.435820 2.858203 3.203302 17 C 2.839527 3.164831 3.114477 3.202303 2.859852 18 H 4.377209 4.374689 4.782558 5.628299 5.629928 19 H 3.854165 3.261499 2.411489 2.645226 3.386617 20 H 3.260223 3.850932 3.725755 3.385236 2.645533 21 H 2.941225 2.938390 3.764782 4.822443 4.824053 22 O 2.935982 3.464118 3.886148 4.316491 3.878361 23 O 3.467425 2.934794 2.931136 3.876653 4.317831 6 7 8 9 10 6 C 0.000000 7 H 2.134040 0.000000 8 H 3.381399 2.464792 0.000000 9 H 3.862410 4.285374 2.497359 0.000000 10 H 3.341559 4.901396 4.280601 2.481702 0.000000 11 H 2.170241 4.280174 4.900696 4.186961 2.311975 12 H 1.088404 2.497346 4.285386 4.920379 4.187859 13 H 2.105248 3.918932 4.572961 4.220167 2.882996 14 H 3.273238 4.571278 3.917657 2.593170 1.762884 15 C 3.784265 3.364472 3.360075 4.143079 4.918446 16 C 3.118258 3.895317 3.439123 2.755265 2.783338 17 C 2.439811 3.440907 3.892343 3.772635 3.297063 18 H 4.787150 4.355923 4.351688 5.028423 5.768597 19 H 3.729662 4.710815 3.878697 2.418103 2.224908 20 H 2.412653 3.877752 4.707047 4.480512 3.411877 21 H 3.769132 2.744710 2.739643 4.173463 5.298057 22 O 2.935359 3.079040 3.899936 4.532404 4.588858 23 O 3.890673 3.904583 3.076790 3.010356 3.957096 11 12 13 14 15 11 H 0.000000 12 H 2.481609 0.000000 13 H 1.762880 2.592893 0.000000 14 H 2.884089 4.219161 2.252217 0.000000 15 C 4.919277 4.150171 5.651103 5.648517 0.000000 16 C 3.297267 3.777678 4.302243 3.931345 2.288389 17 C 2.784223 2.761189 3.933515 4.301286 2.288429 18 H 5.769432 5.035706 6.654572 6.652036 1.097163 19 H 3.412126 4.485040 4.432986 3.623019 3.256934 20 H 2.225088 2.421364 3.623891 4.432138 3.257042 21 H 5.298886 4.180077 5.700548 5.697664 1.097382 22 O 3.958102 3.017605 4.850798 5.363332 1.456477 23 O 4.589358 4.538590 5.364951 4.847904 1.456432 16 17 18 19 20 16 C 0.000000 17 C 1.350302 0.000000 18 H 3.008272 3.008251 0.000000 19 H 1.068712 2.247187 3.880912 0.000000 20 H 2.247273 1.068673 3.881313 2.894123 0.000000 21 H 2.979734 2.979777 1.866416 3.911138 3.910855 22 O 2.264037 1.404897 2.079155 3.320230 2.065974 23 O 1.405002 2.264174 2.079121 2.066028 3.320466 21 22 23 21 H 0.000000 22 O 2.082948 0.000000 23 O 2.082985 2.334508 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): 1.8978048 1.0445291 0.9653964 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 379.4495339605 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285073875017E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.22D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.74D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.86D-09 Max=4.05D-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 0.000482283 -0.000894284 0.000243786 2 6 0.000499591 0.000886654 0.000269812 3 6 0.013647945 0.004104562 0.010074449 4 6 0.002110533 0.000135903 0.001479060 5 6 0.002075370 -0.000132304 0.001467470 6 6 0.013544044 -0.004069770 0.009960433 7 1 -0.000504092 0.000115236 -0.000232219 8 1 -0.000504659 -0.000118751 -0.000231943 9 1 0.001638648 0.000450041 0.001098433 10 1 -0.000830651 -0.000078201 0.000227568 11 1 -0.000827276 0.000075098 0.000227156 12 1 0.001635878 -0.000447666 0.001092518 13 1 0.000513754 0.000079849 -0.000966346 14 1 0.000522047 -0.000076572 -0.000973439 15 6 -0.001658129 -0.000012975 0.000893685 16 6 -0.013069714 -0.000539230 -0.012791092 17 6 -0.012990715 0.000555195 -0.012691346 18 1 -0.000172753 -0.000002011 0.000165714 19 1 -0.000331729 0.000091376 -0.000094619 20 1 -0.000333838 -0.000091601 -0.000096421 21 1 -0.000038571 0.000001463 0.000051614 22 8 -0.002704676 -0.000248143 0.000431926 23 8 -0.002703289 0.000216129 0.000393801 ------------------------------------------------------------------- Cartesian Forces: Max 0.013647945 RMS 0.004366682 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 = 0.000000798 at pt 34 Maximum DWI gradient std dev = 0.002546367 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.06255 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646528 -0.732049 1.439559 2 6 0 0.643164 0.723939 1.442945 3 6 0 1.148871 1.399048 0.391093 4 6 0 2.124242 0.775656 -0.568355 5 6 0 2.127243 -0.767844 -0.572486 6 6 0 1.155378 -1.400041 0.384719 7 1 0 0.100065 -1.238251 2.231319 8 1 0 0.094392 1.224007 2.236983 9 1 0 0.975363 2.465194 0.257689 10 1 0 1.985556 1.161423 -1.595317 11 1 0 1.988549 -1.148679 -1.601302 12 1 0 0.986584 -2.466286 0.246330 13 1 0 3.138641 -1.120388 -0.265564 14 1 0 3.133842 1.130473 -0.258082 15 6 0 -2.378358 -0.002443 0.330538 16 6 0 -0.705419 0.676810 -1.075037 17 6 0 -0.704245 -0.672313 -1.078203 18 1 0 -3.425335 -0.002624 0.002279 19 1 0 -0.214854 1.452205 -1.622419 20 1 0 -0.211450 -1.444406 -1.628187 21 1 0 -2.204368 -0.004864 1.413957 22 8 0 -1.720915 -1.167938 -0.245004 23 8 0 -1.723024 1.166873 -0.239549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455996 0.000000 3 C 2.427592 1.348297 0.000000 4 C 2.913509 2.498318 1.503498 0.000000 5 C 2.498424 2.913738 2.565369 1.543509 0.000000 6 C 1.348269 2.427652 2.799104 2.565289 1.503474 7 H 1.087082 2.183273 3.382569 3.998912 3.491713 8 H 2.183322 1.087068 2.133044 3.491595 3.999134 9 H 3.424515 2.132406 1.088378 2.203817 3.531084 10 H 3.819516 3.350290 2.168486 1.105757 2.188225 11 H 3.349841 3.818926 3.341498 2.188254 1.105773 12 H 2.132372 3.424523 3.871447 3.531029 2.203694 13 H 3.044483 3.542308 3.276880 2.171560 1.114187 14 H 3.540861 3.043392 2.105628 1.114206 2.171565 15 C 3.303360 3.300709 3.795944 4.656915 4.658512 16 C 3.183682 2.856769 2.471752 2.876365 3.219248 17 C 2.857846 3.181387 3.143789 3.218214 2.877882 18 H 4.379258 4.376768 4.799919 5.632863 5.634452 19 H 3.858581 3.265428 2.432447 2.653325 3.393582 20 H 3.264146 3.855378 3.743421 3.392253 2.653626 21 H 2.942288 2.939461 3.776431 4.824483 4.826070 22 O 2.938118 3.466590 3.902526 4.320572 3.882736 23 O 3.469882 2.936975 2.949474 3.881059 4.321867 6 7 8 9 10 6 C 0.000000 7 H 2.133025 0.000000 8 H 3.382633 2.462271 0.000000 9 H 3.871509 4.286824 2.496850 0.000000 10 H 3.342280 4.894553 4.273984 2.480713 0.000000 11 H 2.168326 4.273568 4.893864 4.188373 2.310111 12 H 1.088357 2.496831 4.286837 4.931505 4.189257 13 H 2.105802 3.934623 4.585454 4.220185 2.881755 14 H 3.275822 4.583860 3.933492 2.589697 1.762871 15 C 3.800462 3.358984 3.354580 4.164370 4.909913 16 C 3.147501 3.904901 3.450884 2.792759 2.783323 17 C 2.475466 3.452556 3.901835 3.801268 3.296214 18 H 4.804370 4.350154 4.345918 5.051881 5.760648 19 H 3.747192 4.710523 3.878491 2.444906 2.219705 20 H 2.433512 3.877542 4.706752 4.500003 3.408558 21 H 3.780707 2.738564 2.733458 4.189132 5.288801 22 O 2.953555 3.074588 3.895768 4.552171 4.581178 23 O 3.906911 3.900444 3.072373 3.035486 3.948633 11 12 13 14 15 11 H 0.000000 12 H 2.480679 0.000000 13 H 1.762869 2.589368 0.000000 14 H 2.882787 4.219220 2.250878 0.000000 15 C 4.910778 4.171384 5.660602 5.658120 0.000000 16 C 3.296487 3.806302 4.319949 3.951347 2.288176 17 C 2.784187 2.798505 3.953344 4.318975 2.288216 18 H 5.761515 5.059073 6.663851 6.661418 1.097230 19 H 3.408816 4.504469 4.439056 3.630246 3.257421 20 H 2.219950 2.448130 3.631094 4.438262 3.257507 21 H 5.289674 4.195727 5.710773 5.707993 1.097304 22 O 3.949688 3.042641 4.859832 5.371361 1.456661 23 O 4.581695 4.558277 5.372897 4.857037 1.456627 16 17 18 19 20 16 C 0.000000 17 C 1.349127 0.000000 18 H 3.003362 3.003374 0.000000 19 H 1.068419 2.247054 3.881155 0.000000 20 H 2.247118 1.068390 3.881522 2.896619 0.000000 21 H 2.984396 2.984413 1.866441 3.911623 3.911348 22 O 2.263467 1.404807 2.079460 3.321241 2.065941 23 O 1.404892 2.263594 2.079439 2.065991 3.321438 21 22 23 21 H 0.000000 22 O 2.082936 0.000000 23 O 2.082964 2.334818 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): 1.8902237 1.0385915 0.9610154 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 378.9969061079 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312406873841E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.46D-07 Max=7.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.62D-08 Max=2.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=3.76D-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 0.000486894 -0.000658779 0.000297483 2 6 0.000506003 0.000650974 0.000319950 3 6 0.012572108 0.003409969 0.009195397 4 6 0.002264952 0.000112504 0.001464382 5 6 0.002231624 -0.000107795 0.001453576 6 6 0.012482759 -0.003381649 0.009099195 7 1 -0.000402087 0.000089032 -0.000191380 8 1 -0.000401881 -0.000091848 -0.000190911 9 1 0.001637388 0.000407057 0.001103608 10 1 -0.000786606 -0.000084360 0.000236219 11 1 -0.000784058 0.000081519 0.000235780 12 1 0.001633609 -0.000404445 0.001097327 13 1 0.000478750 0.000051228 -0.000924353 14 1 0.000486001 -0.000047980 -0.000930259 15 6 -0.001597058 -0.000011059 0.000865798 16 6 -0.012085589 -0.000361155 -0.011609806 17 6 -0.012024990 0.000376530 -0.011531141 18 1 -0.000173135 -0.000001999 0.000181581 19 1 -0.000445819 0.000063120 -0.000244158 20 1 -0.000447353 -0.000063112 -0.000245345 21 1 -0.000018484 0.000001339 0.000047513 22 8 -0.002804452 -0.000147846 0.000153921 23 8 -0.002808574 0.000118756 0.000115624 ------------------------------------------------------------------- Cartesian Forces: Max 0.012572108 RMS 0.004012110 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 = 0.000000418 at pt 34 Maximum DWI gradient std dev = 0.002302923 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.32042 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647105 -0.732723 1.439930 2 6 0 0.643764 0.724604 1.443341 3 6 0 1.162889 1.402641 0.401302 4 6 0 2.126906 0.775747 -0.566669 5 6 0 2.129871 -0.767930 -0.570811 6 6 0 1.169300 -1.403604 0.394826 7 1 0 0.095040 -1.237230 2.229048 8 1 0 0.089374 1.222951 2.234722 9 1 0 0.997717 2.470674 0.272758 10 1 0 1.975005 1.160357 -1.592449 11 1 0 1.978028 -1.147647 -1.598436 12 1 0 1.008882 -2.471734 0.261312 13 1 0 3.145481 -1.120002 -0.277822 14 1 0 3.140781 1.130133 -0.270411 15 6 0 -2.380174 -0.002455 0.331528 16 6 0 -0.718913 0.676381 -1.087873 17 6 0 -0.717679 -0.671867 -1.090958 18 1 0 -3.427734 -0.002651 0.004901 19 1 0 -0.221408 1.453110 -1.626566 20 1 0 -0.218025 -1.445306 -1.632349 21 1 0 -2.204456 -0.004846 1.414594 22 8 0 -1.723406 -1.168042 -0.244980 23 8 0 -1.725520 1.166952 -0.239558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457335 0.000000 3 C 2.429930 1.347245 0.000000 4 C 2.914058 2.498493 1.503095 0.000000 5 C 2.498583 2.914272 2.567379 1.543685 0.000000 6 C 1.347224 2.429987 2.806260 2.567305 1.503074 7 H 1.087203 2.183398 3.383767 3.999574 3.492849 8 H 2.183442 1.087190 2.132171 3.492753 3.999782 9 H 3.427386 2.131738 1.088347 2.202836 3.532979 10 H 3.813449 3.343367 2.166397 1.105994 2.187696 11 H 3.342931 3.812871 3.341762 2.187727 1.106008 12 H 2.131709 3.427402 3.879962 3.532940 2.202724 13 H 3.056557 3.552965 3.279574 2.171357 1.114119 14 H 3.551608 3.055567 2.106541 1.114136 2.171364 15 C 3.305490 3.302869 3.812147 4.661130 4.662690 16 C 3.200213 2.875110 2.507245 2.894860 3.235577 17 C 2.876062 3.197863 3.172847 3.234522 2.896259 18 H 4.381395 4.378939 4.817240 5.637963 5.639510 19 H 3.864658 3.271631 2.455825 2.663979 3.402374 20 H 3.270340 3.861484 3.762109 3.401096 2.664267 21 H 2.943102 2.940286 3.787716 4.826534 4.828097 22 O 2.940705 3.469298 3.918774 4.325125 3.887672 23 O 3.472578 2.939614 2.968023 3.886031 4.326377 6 7 8 9 10 6 C 0.000000 7 H 2.132155 0.000000 8 H 3.383822 2.460194 0.000000 9 H 3.879996 4.288409 2.496238 0.000000 10 H 3.342501 4.887385 4.266938 2.480125 0.000000 11 H 2.166252 4.266533 4.886701 4.189824 2.308013 12 H 1.088330 2.496216 4.288420 4.942435 4.190693 13 H 2.106698 3.950105 4.598054 4.220069 2.880676 14 H 3.278582 4.596546 3.949100 2.585499 1.762876 15 C 3.816542 3.354391 3.349991 4.186881 4.901163 16 C 3.176489 3.914893 3.462904 2.831542 2.783168 17 C 2.510714 3.464476 3.911754 3.831171 3.295312 18 H 4.821559 4.345222 4.340997 5.076781 5.752712 19 H 3.765755 4.712094 3.880607 2.475709 2.216099 20 H 2.456796 3.879651 4.708326 4.521324 3.405944 21 H 3.791923 2.733092 2.727958 4.205461 5.279005 22 O 2.971967 3.071213 3.892550 4.573053 4.573330 23 O 3.923033 3.897249 3.069046 3.062382 3.940081 11 12 13 14 15 11 H 0.000000 12 H 2.480144 0.000000 13 H 1.762876 2.585131 0.000000 14 H 2.881653 4.219143 2.250152 0.000000 15 C 4.902056 4.193802 5.670369 5.667983 0.000000 16 C 3.295640 3.836171 4.337824 3.971319 2.288079 17 C 2.784014 2.837106 3.973162 4.336843 2.288115 18 H 5.753605 5.083865 6.673497 6.671161 1.097300 19 H 3.406207 4.525716 4.447016 3.639751 3.257771 20 H 2.216394 2.478872 3.640569 4.446273 3.257840 21 H 5.279916 4.212023 5.720985 5.718302 1.097230 22 O 3.941176 3.069421 4.869234 5.379829 1.456811 23 O 4.573859 4.579069 5.381289 4.866538 1.456786 16 17 18 19 20 16 C 0.000000 17 C 1.348252 0.000000 18 H 2.998825 2.998860 0.000000 19 H 1.068181 2.246928 3.880909 0.000000 20 H 2.246975 1.068160 3.881246 2.898424 0.000000 21 H 2.988853 2.988849 1.866453 3.912386 3.912121 22 O 2.263044 1.404762 2.079738 3.321929 2.065874 23 O 1.404833 2.263158 2.079727 2.065921 3.322093 21 22 23 21 H 0.000000 22 O 2.082935 0.000000 23 O 2.082957 2.335001 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): 1.8828908 1.0324774 0.9565476 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 378.5368308834 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000134 0.000000 0.000030 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337604960333E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.80D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.50D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-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 0.000513643 -0.000485701 0.000331875 2 6 0.000533834 0.000478176 0.000351206 3 6 0.011506583 0.002773865 0.008341478 4 6 0.002349659 0.000087264 0.001417783 5 6 0.002318903 -0.000081926 0.001407906 6 6 0.011430201 -0.002751181 0.008261191 7 1 -0.000312879 0.000066587 -0.000154777 8 1 -0.000311973 -0.000068767 -0.000154108 9 1 0.001594560 0.000354460 0.001078719 10 1 -0.000728099 -0.000085679 0.000241144 11 1 -0.000726358 0.000083130 0.000240689 12 1 0.001590142 -0.000351829 0.001072410 13 1 0.000438134 0.000028458 -0.000865241 14 1 0.000444357 -0.000025337 -0.000869954 15 6 -0.001518257 -0.000009417 0.000833065 16 6 -0.011102711 -0.000242576 -0.010435565 17 6 -0.011057553 0.000256639 -0.010375629 18 1 -0.000171421 -0.000001953 0.000196801 19 1 -0.000520279 0.000043115 -0.000346332 20 1 -0.000521424 -0.000042912 -0.000347160 21 1 0.000004514 0.000001224 0.000042642 22 8 -0.002872460 -0.000069345 -0.000115168 23 8 -0.002881115 0.000043704 -0.000152974 ------------------------------------------------------------------- Cartesian Forces: Max 0.011506583 RMS 0.003663242 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 = 0.000000172 at pt 34 Maximum DWI gradient std dev = 0.002270912 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.57829 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647777 -0.733258 1.440383 2 6 0 0.644462 0.725129 1.443816 3 6 0 1.176863 1.405801 0.411378 4 6 0 2.129886 0.775814 -0.564898 5 6 0 2.132813 -0.767990 -0.569053 6 6 0 1.183184 -1.406737 0.404810 7 1 0 0.090816 -1.236412 2.227066 8 1 0 0.085167 1.222104 2.232754 9 1 0 1.021218 2.475934 0.288643 10 1 0 1.964431 1.159217 -1.589302 11 1 0 1.967475 -1.146539 -1.595291 12 1 0 1.032316 -2.476958 0.277102 13 1 0 3.152346 -1.119879 -0.290224 14 1 0 3.147738 1.130060 -0.282872 15 6 0 -2.382049 -0.002466 0.332567 16 6 0 -0.732405 0.676059 -1.100425 17 6 0 -0.731121 -0.671528 -1.103445 18 1 0 -3.430318 -0.002680 0.007988 19 1 0 -0.229491 1.453755 -1.632278 20 1 0 -0.226126 -1.445944 -1.638072 21 1 0 -2.204192 -0.004828 1.415214 22 8 0 -1.726179 -1.168090 -0.245201 23 8 0 -1.728304 1.166978 -0.239815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458395 0.000000 3 C 2.431945 1.346363 0.000000 4 C 2.914635 2.498797 1.502748 0.000000 5 C 2.498873 2.914830 2.569135 1.543812 0.000000 6 C 1.346346 2.431997 2.812553 2.569067 1.502731 7 H 1.087309 2.183495 3.384895 4.000241 3.493916 8 H 2.183534 1.087298 2.131420 3.493838 4.000431 9 H 3.429996 2.131124 1.088335 2.201837 3.534732 10 H 3.807102 3.336248 2.164206 1.106244 2.187095 11 H 3.335824 3.806532 3.341591 2.187128 1.106256 12 H 2.131099 3.430017 3.887769 3.534707 2.201737 13 H 3.068768 3.563767 3.282353 2.171295 1.114010 14 H 3.562494 3.067867 2.107692 1.114025 2.171305 15 C 3.307742 3.305154 3.828222 4.665696 4.667218 16 C 3.216641 2.893326 2.542317 2.913666 3.252247 17 C 2.894171 3.214253 3.201623 3.251183 2.914961 18 H 4.383646 4.381226 4.834528 5.643591 5.645095 19 H 3.872191 3.279793 2.481262 2.676857 3.412782 20 H 3.278492 3.869047 3.781677 3.411554 2.677129 21 H 2.943633 2.940831 3.798565 4.828507 4.830046 22 O 2.943797 3.472319 3.934929 4.330151 3.893171 23 O 3.475589 2.942764 2.986818 3.891570 4.331365 6 7 8 9 10 6 C 0.000000 7 H 2.131408 0.000000 8 H 3.384941 2.458529 0.000000 9 H 3.887784 4.290064 2.495566 0.000000 10 H 3.342296 4.879973 4.259541 2.479934 0.000000 11 H 2.164075 4.259149 4.879291 4.191292 2.305766 12 H 1.088322 2.495544 4.290073 4.952919 4.192144 13 H 2.107832 3.965261 4.610628 4.219795 2.879761 14 H 3.281420 4.609202 3.964364 2.580716 1.762902 15 C 3.832504 3.350643 3.346257 4.210299 4.892339 16 C 3.205192 3.925231 3.475150 2.871280 2.783050 17 C 2.545570 3.476633 3.922039 3.862010 3.294493 18 H 4.838723 4.341058 4.336855 5.102790 5.744968 19 H 3.785207 4.715308 3.884732 2.509793 2.214022 20 H 2.482148 3.883768 4.711547 4.544142 3.404083 21 H 3.802708 2.728180 2.723032 4.222157 5.268732 22 O 2.990629 3.068916 3.890279 4.594790 4.565476 23 O 3.939075 3.894995 3.066808 3.090712 3.931598 11 12 13 14 15 11 H 0.000000 12 H 2.479999 0.000000 13 H 1.762903 2.580320 0.000000 14 H 2.880689 4.218905 2.249956 0.000000 15 C 4.893251 4.217117 5.680317 5.678021 0.000000 16 C 3.294861 3.866955 4.355813 3.991243 2.288054 17 C 2.783877 2.876664 3.992951 4.354837 2.288086 18 H 5.745876 5.109752 6.683451 6.681206 1.097369 19 H 3.404344 4.548449 4.456627 3.651212 3.258021 20 H 2.214353 2.512878 3.651997 4.455931 3.258076 21 H 5.269673 4.228677 5.731000 5.728405 1.097161 22 O 3.932721 3.097617 4.878971 5.388690 1.456936 23 O 4.566012 4.600706 5.390083 4.876371 1.456916 16 17 18 19 20 16 C 0.000000 17 C 1.347592 0.000000 18 H 2.994662 2.994712 0.000000 19 H 1.067989 2.246803 3.880330 0.000000 20 H 2.246838 1.067973 3.880641 2.899707 0.000000 21 H 2.993026 2.993003 1.866460 3.913325 3.913070 22 O 2.262716 1.404740 2.079994 3.322368 2.065781 23 O 1.404801 2.262816 2.079990 2.065825 3.322503 21 22 23 21 H 0.000000 22 O 2.082944 0.000000 23 O 2.082959 2.335076 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): 1.8758320 1.0261993 0.9519935 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 378.0713333912 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360690031416E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.23D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.37D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.52D-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 0.000560490 -0.000358991 0.000355914 2 6 0.000581102 0.000352082 0.000372575 3 6 0.010478643 0.002214587 0.007528758 4 6 0.002378775 0.000064131 0.001351736 5 6 0.002350930 -0.000058583 0.001342783 6 6 0.010413550 -0.002196584 0.007462252 7 1 -0.000237083 0.000048248 -0.000123111 8 1 -0.000235606 -0.000049874 -0.000122233 9 1 0.001520162 0.000297810 0.001031259 10 1 -0.000660450 -0.000083094 0.000242556 11 1 -0.000659432 0.000080832 0.000242106 12 1 0.001515403 -0.000295331 0.001025165 13 1 0.000395922 0.000011994 -0.000795373 14 1 0.000401197 -0.000009083 -0.000798976 15 6 -0.001427642 -0.000008085 0.000798162 16 6 -0.010146737 -0.000163413 -0.009309862 17 6 -0.010114021 0.000175752 -0.009265716 18 1 -0.000168036 -0.000001885 0.000211174 19 1 -0.000562791 0.000029379 -0.000409401 20 1 -0.000563729 -0.000029019 -0.000410084 21 1 0.000028859 0.000001125 0.000037290 22 8 -0.002918683 -0.000013479 -0.000365160 23 8 -0.002930822 -0.000008520 -0.000401814 ------------------------------------------------------------------- Cartesian Forces: Max 0.010478643 RMS 0.003329555 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 = 0.000000013 at pt 33 Maximum DWI gradient std dev = 0.002387211 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.83618 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648588 -0.733683 1.440917 2 6 0 0.645302 0.725545 1.444373 3 6 0 1.190800 1.408544 0.421328 4 6 0 2.133165 0.775856 -0.563052 5 6 0 2.136056 -0.768025 -0.567218 6 6 0 1.197037 -1.409457 0.414676 7 1 0 0.087345 -1.235775 2.225359 8 1 0 0.081724 1.221444 2.231063 9 1 0 1.045570 2.480873 0.305135 10 1 0 1.953982 1.158043 -1.585875 11 1 0 1.957038 -1.145396 -1.591869 12 1 0 1.056591 -2.481860 0.293495 13 1 0 3.159203 -1.119972 -0.302624 14 1 0 3.154681 1.130202 -0.295320 15 6 0 -2.383975 -0.002476 0.333660 16 6 0 -0.745900 0.675816 -1.112681 17 6 0 -0.744578 -0.671269 -1.115648 18 1 0 -3.433091 -0.002711 0.011604 19 1 0 -0.238891 1.454206 -1.639292 20 1 0 -0.235542 -1.446388 -1.645099 21 1 0 -2.203497 -0.004810 1.415808 22 8 0 -1.729262 -1.168096 -0.245693 23 8 0 -1.731401 1.166963 -0.240344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459235 0.000000 3 C 2.433658 1.345614 0.000000 4 C 2.915231 2.499205 1.502448 0.000000 5 C 2.499270 2.915407 2.570639 1.543889 0.000000 6 C 1.345600 2.433705 2.818015 2.570579 1.502433 7 H 1.087400 2.183582 3.385936 4.000909 3.494924 8 H 2.183618 1.087390 2.130773 3.494859 4.001081 9 H 3.432341 2.130553 1.088340 2.200840 3.536312 10 H 3.800546 3.328979 2.161958 1.106499 2.186447 11 H 3.328565 3.799979 3.341062 2.186480 1.106511 12 H 2.130532 3.432364 3.894817 3.536298 2.200751 13 H 3.080965 3.574582 3.285135 2.171346 1.113870 14 H 3.573386 3.080140 2.109001 1.113884 2.171357 15 C 3.310155 3.307600 3.844175 4.670594 4.672080 16 C 3.232978 2.911433 2.576991 2.932766 3.269232 17 C 2.912187 3.230567 3.230109 3.268171 2.933972 18 H 4.386042 4.383660 4.851792 5.649744 5.651207 19 H 3.881001 3.289641 2.508438 2.691673 3.424621 20 H 3.288332 3.877888 3.802001 3.423444 2.691929 21 H 2.943853 2.941069 3.808912 4.830317 4.831833 22 O 2.947464 3.475738 3.951045 4.335667 3.899246 23 O 3.479000 2.946496 3.005899 3.897688 4.336848 6 7 8 9 10 6 C 0.000000 7 H 2.130764 0.000000 8 H 3.385975 2.457233 0.000000 9 H 3.894818 4.291728 2.494867 0.000000 10 H 3.341740 4.872392 4.251869 2.480123 0.000000 11 H 2.161839 4.251487 4.871709 4.192759 2.303449 12 H 1.088329 2.494847 4.291736 4.962759 4.193595 13 H 2.109126 3.980002 4.623060 4.219349 2.879001 14 H 3.284255 4.621712 3.979196 2.575501 1.762949 15 C 3.848351 3.347682 3.343321 4.234338 4.883573 16 C 3.233603 3.935859 3.487591 2.911666 2.783131 17 C 2.580054 3.488995 3.932634 3.893489 3.293891 18 H 4.855872 4.337583 4.333414 5.129597 5.737582 19 H 3.805422 4.719953 3.890581 2.546504 2.213427 20 H 2.509246 3.889608 4.716208 4.568156 3.403025 21 H 3.812995 2.723711 2.718561 4.238945 5.258037 22 O 3.009580 3.067693 3.888945 4.617151 4.557773 23 O 3.955090 3.893671 3.065655 3.120172 3.923337 11 12 13 14 15 11 H 0.000000 12 H 2.480229 0.000000 13 H 1.762951 2.575087 0.000000 14 H 2.879885 4.218493 2.250191 0.000000 15 C 4.884498 4.241044 5.690385 5.688171 0.000000 16 C 3.294285 3.898362 4.373886 4.011120 2.288072 17 C 2.783938 2.916871 4.012711 4.372923 2.288100 18 H 5.738497 5.136428 6.693680 6.691520 1.097435 19 H 3.403276 4.572369 4.467675 3.664365 3.258197 20 H 2.213783 2.549501 3.665116 4.467027 3.258241 21 H 5.259002 4.245413 5.740657 5.738142 1.097098 22 O 3.924476 3.126928 4.889033 5.397920 1.457041 23 O 4.558312 4.622963 5.399255 4.886529 1.457025 16 17 18 19 20 16 C 0.000000 17 C 1.347089 0.000000 18 H 2.990888 2.990948 0.000000 19 H 1.067834 2.246679 3.879559 0.000000 20 H 2.246706 1.067823 3.879844 2.900602 0.000000 21 H 2.996848 2.996812 1.866467 3.914338 3.914096 22 O 2.262450 1.404728 2.080230 3.322618 2.065668 23 O 1.404780 2.262537 2.080232 2.065708 3.322730 21 22 23 21 H 0.000000 22 O 2.082959 0.000000 23 O 2.082971 2.335066 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): 1.8690574 1.0197642 0.9473484 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 377.6015553863 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000158 0.000000 0.000032 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381730001288E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.72D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.27D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-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 0.000624652 -0.000266292 0.000374795 2 6 0.000645111 0.000260267 0.000389298 3 6 0.009501309 0.001737793 0.006764643 4 6 0.002365485 0.000045214 0.001276743 5 6 0.002340615 -0.000039817 0.001268636 6 6 0.009445878 -0.001723570 0.006709778 7 1 -0.000173751 0.000033906 -0.000096289 8 1 -0.000171844 -0.000035076 -0.000095228 9 1 0.001423424 0.000241537 0.000967905 10 1 -0.000588090 -0.000077755 0.000240777 11 1 -0.000587678 0.000075769 0.000240344 12 1 0.001418571 -0.000239323 0.000962204 13 1 0.000354713 0.000001123 -0.000719681 14 1 0.000359165 0.000001519 -0.000722310 15 6 -0.001330144 -0.000007008 0.000762926 16 6 -0.009232833 -0.000110252 -0.008256146 17 6 -0.009209832 0.000120739 -0.008224696 18 1 -0.000163299 -0.000001813 0.000224435 19 1 -0.000580737 0.000020067 -0.000442129 20 1 -0.000581589 -0.000019613 -0.000442804 21 1 0.000053196 0.000001035 0.000031664 22 8 -0.002948852 0.000022158 -0.000590003 23 8 -0.002963469 -0.000040610 -0.000624862 ------------------------------------------------------------------- Cartesian Forces: Max 0.009501309 RMS 0.003016038 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593282 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.09406 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649587 -0.734020 1.441541 2 6 0 0.646332 0.725873 1.445018 3 6 0 1.204703 1.410893 0.431154 4 6 0 2.136735 0.775876 -0.561132 5 6 0 2.139590 -0.768038 -0.565310 6 6 0 1.210861 -1.411786 0.424425 7 1 0 0.084587 -1.235295 2.223911 8 1 0 0.079003 1.220945 2.229637 9 1 0 1.070499 2.485419 0.322045 10 1 0 1.943791 1.156870 -1.582173 11 1 0 1.946851 -1.144253 -1.588171 12 1 0 1.081435 -2.486368 0.310304 13 1 0 3.166038 -1.120230 -0.314891 14 1 0 3.161596 1.130509 -0.307623 15 6 0 -2.385946 -0.002487 0.334810 16 6 0 -0.759405 0.675631 -1.124635 17 6 0 -0.758053 -0.671069 -1.127562 18 1 0 -3.436062 -0.002744 0.015817 19 1 0 -0.249430 1.454516 -1.647382 20 1 0 -0.246097 -1.446690 -1.653203 21 1 0 -2.202292 -0.004792 1.416369 22 8 0 -1.732687 -1.168071 -0.246478 23 8 0 -1.734843 1.166918 -0.241168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459901 0.000000 3 C 2.435095 1.344973 0.000000 4 C 2.915835 2.499688 1.502186 0.000000 5 C 2.499743 2.915992 2.571905 1.543922 0.000000 6 C 1.344961 2.435137 2.822694 2.571854 1.502173 7 H 1.087476 2.183669 3.386879 4.001573 3.495872 8 H 2.183701 1.087467 2.130217 3.495818 4.001725 9 H 3.434418 2.130021 1.088357 2.199863 3.537702 10 H 3.793847 3.321603 2.159691 1.106756 2.185776 11 H 3.321196 3.793278 3.340244 2.185809 1.106766 12 H 2.130003 3.434441 3.901083 3.537696 2.199784 13 H 3.093014 3.585289 3.287857 2.171479 1.113708 14 H 3.584164 3.092254 2.110412 1.113720 2.171493 15 C 3.312772 3.310254 3.860011 4.675811 4.677260 16 C 3.249252 2.929460 2.611285 2.952153 3.286517 17 C 2.930137 3.246831 3.258308 3.285466 2.953281 18 H 4.388620 4.386278 4.869042 5.656428 5.657851 19 H 3.890935 3.300947 2.537069 2.708187 3.437738 20 H 3.299635 3.887857 3.822976 3.436612 2.708428 21 H 2.943743 2.940978 3.818694 4.831884 4.833377 22 O 2.951786 3.479643 3.967178 4.341700 3.905920 23 O 3.482899 2.950888 3.025306 3.904409 4.342851 6 7 8 9 10 6 C 0.000000 7 H 2.130210 0.000000 8 H 3.386911 2.456253 0.000000 9 H 3.901076 4.293347 2.494167 0.000000 10 H 3.340901 4.864707 4.243988 2.480671 0.000000 11 H 2.159583 4.243617 4.864019 4.194215 2.301133 12 H 1.088348 2.494150 4.293353 4.971813 4.195034 13 H 2.110524 3.994258 4.635247 4.218730 2.878381 14 H 3.287024 4.633970 3.993526 2.570010 1.763016 15 C 3.864089 3.345453 3.341127 4.258738 4.874993 16 C 3.261724 3.946736 3.500206 2.952417 2.783558 17 C 2.614183 3.501538 3.943497 3.925351 3.293629 18 H 4.873013 4.334724 4.330600 5.156919 5.730714 19 H 3.826294 4.725840 3.897911 2.585270 2.214286 20 H 2.537811 3.896929 4.722120 4.593094 3.402819 21 H 3.822721 2.719573 2.714433 4.255567 5.246972 22 O 3.028859 3.067545 3.888543 4.639941 4.550375 23 O 3.971134 3.893272 3.065589 3.150492 3.915449 11 12 13 14 15 11 H 0.000000 12 H 2.480811 0.000000 13 H 1.763019 2.569586 0.000000 14 H 2.879228 4.217903 2.250756 0.000000 15 C 4.875922 4.265326 5.700526 5.698388 0.000000 16 C 3.294034 3.930137 4.392027 4.030964 2.288113 17 C 2.784344 2.957446 4.032453 4.391086 2.288137 18 H 5.731629 5.163612 6.704168 6.702087 1.097497 19 H 3.403051 4.597206 4.479986 3.679000 3.258319 20 H 2.214659 2.588172 3.679718 4.479388 3.258355 21 H 5.247953 4.261979 5.749820 5.747378 1.097043 22 O 3.916593 3.157087 4.899437 5.407515 1.457131 23 O 4.550912 4.645648 5.408800 4.897026 1.457118 16 17 18 19 20 16 C 0.000000 17 C 1.346703 0.000000 18 H 2.987526 2.987591 0.000000 19 H 1.067708 2.246558 3.878719 0.000000 20 H 2.246578 1.067701 3.878980 2.901213 0.000000 21 H 3.000266 3.000222 1.866477 3.915331 3.915104 22 O 2.262227 1.404717 2.080450 3.322731 2.065540 23 O 1.404762 2.262301 2.080455 2.065576 3.322823 21 22 23 21 H 0.000000 22 O 2.082980 0.000000 23 O 2.082988 2.334995 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): 1.8625664 1.0131750 0.9426034 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 377.1279823069 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400821649813E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.28D-07 Max=5.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.32D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.15D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-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 0.000702472 -0.000198426 0.000391579 2 6 0.000722297 0.000193454 0.000404360 3 6 0.008579871 0.001341494 0.006051460 4 6 0.002321163 0.000031153 0.001200699 5 6 0.002299146 -0.000026170 0.001193310 6 6 0.008532620 -0.001330256 0.006006266 7 1 -0.000121162 0.000023117 -0.000073713 8 1 -0.000118976 -0.000023919 -0.000072503 9 1 0.001312381 0.000188849 0.000894251 10 1 -0.000514469 -0.000070803 0.000236156 11 1 -0.000514534 0.000069072 0.000235749 12 1 0.001307608 -0.000186963 0.000889049 13 1 0.000316017 -0.000005372 -0.000641828 14 1 0.000319777 0.000007706 -0.000643644 15 6 -0.001229823 -0.000006154 0.000728419 16 6 -0.008369999 -0.000074328 -0.007286309 17 6 -0.008354360 0.000083018 -0.007264666 18 1 -0.000157427 -0.000001733 0.000236280 19 1 -0.000580446 0.000013748 -0.000452382 20 1 -0.000581284 -0.000013248 -0.000453107 21 1 0.000076420 0.000000950 0.000025877 22 8 -0.002965578 0.000041564 -0.000786379 23 8 -0.002981714 -0.000056753 -0.000818924 ------------------------------------------------------------------- Cartesian Forces: Max 0.008579871 RMS 0.002725010 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 = 0.000000153 at pt 68 Maximum DWI gradient std dev = 0.002846111 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.35194 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650831 -0.734287 1.442266 2 6 0 0.647608 0.726131 1.445764 3 6 0 1.218568 1.412881 0.440851 4 6 0 2.140591 0.775878 -0.559133 5 6 0 2.143411 -0.768032 -0.563323 6 6 0 1.224652 -1.413756 0.434052 7 1 0 0.082517 -1.234943 2.222718 8 1 0 0.076979 1.220579 2.228470 9 1 0 1.095748 2.489524 0.339194 10 1 0 1.933984 1.155724 -1.578201 11 1 0 1.937040 -1.143135 -1.584203 12 1 0 1.106594 -2.490436 0.327351 13 1 0 3.172850 -1.120609 -0.326899 14 1 0 3.168483 1.130936 -0.319658 15 6 0 -2.387956 -0.002496 0.336026 16 6 0 -0.772924 0.675488 -1.136288 17 6 0 -0.771551 -0.670913 -1.139184 18 1 0 -3.439235 -0.002778 0.020697 19 1 0 -0.260960 1.454722 -1.656358 20 1 0 -0.257644 -1.446886 -1.662196 21 1 0 -2.200506 -0.004774 1.416887 22 8 0 -1.736489 -1.168025 -0.247579 23 8 0 -1.738666 1.166855 -0.242308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460426 0.000000 3 C 2.436285 1.344422 0.000000 4 C 2.916433 2.500217 1.501954 0.000000 5 C 2.500264 2.916570 2.572952 1.543919 0.000000 6 C 1.344412 2.436320 2.826652 2.572909 1.501944 7 H 1.087539 2.183758 3.387718 4.002219 3.496757 8 H 2.183786 1.087531 2.129738 3.496710 4.002352 9 H 3.436230 2.129525 1.088384 2.198925 3.538899 10 H 3.787062 3.314163 2.157434 1.107009 2.185103 11 H 3.313760 3.786488 3.339201 2.185135 1.107018 12 H 2.129511 3.436251 3.906572 3.538900 2.198855 13 H 3.104798 3.595780 3.290476 2.171671 1.113531 14 H 3.594718 3.104092 2.111879 1.113542 2.171687 15 C 3.315646 3.313165 3.875732 4.681337 4.682752 16 C 3.265498 2.947450 2.645213 2.971827 3.304096 17 C 2.948061 3.263081 3.286225 3.303064 2.972886 18 H 4.391423 4.389124 4.886281 5.663653 5.665036 19 H 3.901870 3.313532 2.566912 2.726202 3.452008 20 H 3.312220 3.898832 3.844512 3.450936 2.726431 21 H 2.943289 2.940545 3.827852 4.833135 4.834605 22 O 2.956856 3.484129 3.983387 4.348284 3.913223 23 O 3.487380 2.956032 3.045072 3.911761 4.349409 6 7 8 9 10 6 C 0.000000 7 H 2.129734 0.000000 8 H 3.387744 2.455535 0.000000 9 H 3.906560 4.294875 2.493486 0.000000 10 H 3.339842 4.856974 4.235967 2.481545 0.000000 11 H 2.157334 4.235603 4.856279 4.195646 2.298869 12 H 1.088376 2.493473 4.294880 4.979986 4.196449 13 H 2.111980 4.007964 4.647095 4.217949 2.877887 14 H 3.289683 4.645884 4.007291 2.564387 1.763103 15 C 3.879716 3.343915 3.339635 4.283266 4.866714 16 C 3.289562 3.957833 3.512983 2.993277 2.784468 17 C 2.647964 3.514249 3.954596 3.957368 3.293821 18 H 4.890149 4.332420 4.328351 5.184504 5.724516 19 H 3.847730 4.732811 3.906522 2.625586 2.216594 20 H 2.567597 3.905532 4.729125 4.618718 3.403508 21 H 3.831827 2.715672 2.710552 4.271794 5.235581 22 O 3.048501 3.068489 3.889076 4.662996 4.543428 23 O 3.987263 3.893802 3.066626 3.181430 3.908080 11 12 13 14 15 11 H 0.000000 12 H 2.481713 0.000000 13 H 1.763107 2.563958 0.000000 14 H 2.878702 4.217148 2.251561 0.000000 15 C 4.867641 4.289732 5.710710 5.708643 0.000000 16 C 3.294226 3.962058 4.410239 4.050803 2.288165 17 C 2.785229 2.998136 4.052200 4.409324 2.288185 18 H 5.725421 5.191054 6.714911 6.712904 1.097552 19 H 3.403714 4.622724 4.493422 3.694953 3.258403 20 H 2.216976 2.628391 3.695640 4.492874 3.258432 21 H 5.236572 4.278144 5.758370 5.755993 1.096997 22 O 3.909219 3.187858 4.910208 5.417486 1.457210 23 O 4.543957 4.668597 5.418730 4.907890 1.457200 16 17 18 19 20 16 C 0.000000 17 C 1.346405 0.000000 18 H 2.984606 2.984672 0.000000 19 H 1.067607 2.246440 3.877919 0.000000 20 H 2.246456 1.067603 3.878157 2.901616 0.000000 21 H 3.003239 3.003190 1.866494 3.916223 3.916012 22 O 2.262035 1.404701 2.080653 3.322747 2.065402 23 O 1.404741 2.262098 2.080660 2.065434 3.322822 21 22 23 21 H 0.000000 22 O 2.083005 0.000000 23 O 2.083012 2.334887 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): 1.8563516 1.0064323 0.9377478 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 376.6506367826 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418079733282E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=5.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.31D-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 0.000789501 -0.000148676 0.000408166 2 6 0.000808319 0.000144865 0.000419577 3 6 0.007715829 0.001019334 0.005388945 4 6 0.002255055 0.000021566 0.001128674 5 6 0.002235660 -0.000017169 0.001121872 6 6 0.007675454 -0.001010458 0.005351665 7 1 -0.000077409 0.000015326 -0.000054567 8 1 -0.000075079 -0.000015845 -0.000053258 9 1 0.001193643 0.000141825 0.000814769 10 1 -0.000442110 -0.000063182 0.000229043 11 1 -0.000442530 0.000061691 0.000228664 12 1 0.001189079 -0.000140282 0.000810118 13 1 0.000280682 -0.000008759 -0.000564437 14 1 0.000283868 0.000010766 -0.000565600 15 6 -0.001129894 -0.000005466 0.000695019 16 6 -0.007563425 -0.000049949 -0.006405107 17 6 -0.007553158 0.000057002 -0.006390672 18 1 -0.000150553 -0.000001656 0.000246377 19 1 -0.000567022 0.000009404 -0.000446580 20 1 -0.000567873 -0.000008899 -0.000447358 21 1 0.000097662 0.000000873 0.000019972 22 8 -0.002969449 0.000049124 -0.000952741 23 8 -0.002986253 -0.000061435 -0.000982539 ------------------------------------------------------------------- Cartesian Forces: Max 0.007715829 RMS 0.002457240 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 = 0.000000190 at pt 68 Maximum DWI gradient std dev = 0.003114173 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.60983 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652377 -0.734496 1.443106 2 6 0 0.649188 0.726334 1.446625 3 6 0 1.232381 1.414540 0.450407 4 6 0 2.144733 0.775866 -0.557043 5 6 0 2.147520 -0.768013 -0.561245 6 6 0 1.238394 -1.415400 0.443544 7 1 0 0.081130 -1.234693 2.221780 8 1 0 0.075644 1.220320 2.227562 9 1 0 1.121078 2.493164 0.356414 10 1 0 1.924683 1.154622 -1.573967 11 1 0 1.927727 -1.142060 -1.579976 12 1 0 1.131830 -2.494040 0.344470 13 1 0 3.179644 -1.121073 -0.338529 14 1 0 3.175346 1.131444 -0.331304 15 6 0 -2.390001 -0.002506 0.337313 16 6 0 -0.786461 0.675379 -1.147642 17 6 0 -0.785073 -0.670791 -1.150516 18 1 0 -3.442617 -0.002815 0.026312 19 1 0 -0.273354 1.454851 -1.666056 20 1 0 -0.270057 -1.447005 -1.671914 21 1 0 -2.198071 -0.004755 1.417353 22 8 0 -1.740703 -1.167970 -0.249014 23 8 0 -1.742904 1.166784 -0.243784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460837 0.000000 3 C 2.437256 1.343947 0.000000 4 C 2.917005 2.500759 1.501748 0.000000 5 C 2.500800 2.917123 2.573802 1.543887 0.000000 6 C 1.343938 2.437285 2.829955 2.573767 1.501739 7 H 1.087590 2.183846 3.388448 4.002832 3.497568 8 H 2.183872 1.087583 2.129329 3.497527 4.002946 9 H 3.437785 2.129067 1.088417 2.198041 3.539909 10 H 3.780246 3.306704 2.155210 1.107255 2.184442 11 H 3.306305 3.779665 3.337988 2.184473 1.107264 12 H 2.129055 3.437804 3.911309 3.539914 2.197980 13 H 3.116207 3.605952 3.292960 2.171903 1.113343 14 H 3.604947 3.115545 2.113370 1.113354 2.171920 15 C 3.318832 3.316391 3.891331 4.687169 4.688550 16 C 3.281765 2.965452 2.678777 2.991790 3.321970 17 C 2.966007 3.279360 3.313861 3.320962 2.992790 18 H 4.394500 4.392244 4.903504 5.671431 5.672775 19 H 3.913708 3.327252 2.597745 2.745556 3.467328 20 H 3.325944 3.910715 3.866524 3.466310 2.745778 21 H 2.942488 2.939767 3.836324 4.834000 4.835449 22 O 2.962770 3.489292 3.999722 4.355456 3.921190 23 O 3.492540 2.962024 3.065225 3.919780 4.356560 6 7 8 9 10 6 C 0.000000 7 H 2.129327 0.000000 8 H 3.388469 2.455026 0.000000 9 H 3.911295 4.296277 2.492841 0.000000 10 H 3.338617 4.849249 4.227870 2.482709 0.000000 11 H 2.155117 4.227511 4.848545 4.197039 2.296692 12 H 1.088410 2.492833 4.296282 4.987230 4.197827 13 H 2.113461 4.021054 4.658514 4.217030 2.877502 14 H 3.292201 4.657362 4.020429 2.558761 1.763209 15 C 3.895228 3.343050 3.338824 4.307714 4.858851 16 C 3.317118 3.969143 3.525931 3.034012 2.785989 17 C 2.681397 3.527134 3.965923 3.989342 3.294574 18 H 4.907274 4.330634 4.326629 5.212118 5.719131 19 H 3.869643 4.740736 3.916257 2.667005 2.220357 20 H 2.598382 3.915259 4.737092 4.644814 3.405135 21 H 3.840249 2.711938 2.706849 4.287416 5.223912 22 O 3.068531 3.070562 3.890562 4.686174 4.537069 23 O 4.003527 3.895279 3.068801 3.212774 3.901376 11 12 13 14 15 11 H 0.000000 12 H 2.482900 0.000000 13 H 1.763215 2.558333 0.000000 14 H 2.878290 4.216250 2.252532 0.000000 15 C 4.859769 4.314057 5.720917 5.718914 0.000000 16 C 3.294968 3.993928 4.428531 4.070666 2.288222 17 C 2.786721 3.038707 4.071984 4.427649 2.288238 18 H 5.720020 5.218524 6.725916 6.723977 1.097598 19 H 3.405307 4.648710 4.507872 3.712101 3.258462 20 H 2.220743 2.669714 3.712760 4.507376 3.258486 21 H 5.224907 4.293700 5.766203 5.763884 1.096963 22 O 3.902501 3.219027 4.921385 5.427856 1.457283 23 O 4.537588 4.691671 5.429064 4.919156 1.457274 16 17 18 19 20 16 C 0.000000 17 C 1.346173 0.000000 18 H 2.982160 2.982224 0.000000 19 H 1.067525 2.246328 3.877257 0.000000 20 H 2.246340 1.067523 3.877472 2.901864 0.000000 21 H 3.005732 3.005681 1.866519 3.916937 3.916744 22 O 2.261867 1.404679 2.080841 3.322696 2.065261 23 O 1.404714 2.261920 2.080849 2.065289 3.322758 21 22 23 21 H 0.000000 22 O 2.083034 0.000000 23 O 2.083040 2.334760 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): 1.8504013 0.9995354 0.9327700 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 376.1692364768 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000197 0.000000 0.000064 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433629717393E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.54D-07 Max=5.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-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 0.000880838 -0.000112158 0.000425788 2 6 0.000898373 0.000109505 0.000436077 3 6 0.006909135 0.000762759 0.004775765 4 6 0.002174395 0.000015565 0.001063215 5 6 0.002157347 -0.000011840 0.001056884 6 6 0.006874516 -0.000755722 0.004744921 7 1 -0.000040752 0.000009933 -0.000038029 8 1 -0.000038398 -0.000010234 -0.000036673 9 1 0.001072424 0.000101588 0.000732923 10 1 -0.000372778 -0.000055564 0.000219748 11 1 -0.000373441 0.000054294 0.000219395 12 1 0.001068139 -0.000100374 0.000728829 13 1 0.000249082 -0.000010107 -0.000489361 14 1 0.000251800 0.000011785 -0.000490020 15 6 -0.001032839 -0.000004902 0.000662520 16 6 -0.006815770 -0.000033378 -0.005612744 17 6 -0.006809290 0.000039012 -0.005603411 18 1 -0.000142755 -0.000001568 0.000254390 19 1 -0.000544420 0.000006364 -0.000429694 20 1 -0.000545274 -0.000005880 -0.000430491 21 1 0.000116259 0.000000797 0.000013928 22 8 -0.002959927 0.000048861 -0.001088581 23 8 -0.002976664 -0.000058735 -0.001115378 ------------------------------------------------------------------- Cartesian Forces: Max 0.006909135 RMS 0.002212615 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374073 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.86771 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654287 -0.734659 1.444082 2 6 0 0.651134 0.726491 1.447622 3 6 0 1.246119 1.415908 0.459802 4 6 0 2.149167 0.775844 -0.554847 5 6 0 2.151920 -0.767984 -0.559061 6 6 0 1.252064 -1.416754 0.452881 7 1 0 0.080437 -1.234521 2.221112 8 1 0 0.075010 1.220142 2.226928 9 1 0 1.146263 2.496332 0.373538 10 1 0 1.916007 1.153575 -1.569486 11 1 0 1.919033 -1.141037 -1.575501 12 1 0 1.156918 -2.497177 0.361496 13 1 0 3.186432 -1.121592 -0.349658 14 1 0 3.182201 1.132005 -0.342441 15 6 0 -2.392076 -0.002516 0.338678 16 6 0 -0.800020 0.675294 -1.158706 17 6 0 -0.798621 -0.670695 -1.161564 18 1 0 -3.446210 -0.002853 0.032723 19 1 0 -0.286504 1.454924 -1.676338 20 1 0 -0.283228 -1.447067 -1.682217 21 1 0 -2.194930 -0.004737 1.417754 22 8 0 -1.745366 -1.167912 -0.250803 23 8 0 -1.747593 1.166712 -0.245613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461158 0.000000 3 C 2.438035 1.343537 0.000000 4 C 2.917534 2.501284 1.501563 0.000000 5 C 2.501319 2.917635 2.574480 1.543837 0.000000 6 C 1.343530 2.438058 2.832677 2.574451 1.501556 7 H 1.087631 2.183931 3.389072 4.003394 3.498294 8 H 2.183954 1.087625 2.128980 3.498257 4.003491 9 H 3.439100 2.128649 1.088453 2.197225 3.540742 10 H 3.773454 3.299279 2.153039 1.107491 2.183805 11 H 3.298880 3.772864 3.336652 2.183834 1.107499 12 H 2.128638 3.439116 3.915336 3.540749 2.197171 13 H 3.127136 3.615711 3.295292 2.172162 1.113151 14 H 3.614754 3.126510 2.114855 1.113160 2.172179 15 C 3.322391 3.319990 3.906797 4.693307 4.694654 16 C 3.298103 2.983524 2.711967 3.012053 3.340146 17 C 2.984028 3.295720 3.341212 3.339167 3.012999 18 H 4.397903 4.395692 4.920694 5.679776 5.681082 19 H 3.926370 3.341990 2.629362 2.766114 3.483610 20 H 3.340689 3.923427 3.888930 3.482649 2.766329 21 H 2.941346 2.938650 3.844050 4.834423 4.835851 22 O 2.969627 3.495229 4.016226 4.363258 3.929861 23 O 3.498472 2.968961 3.085777 3.928504 4.364344 6 7 8 9 10 6 C 0.000000 7 H 2.128981 0.000000 8 H 3.389089 2.454676 0.000000 9 H 3.915321 4.297532 2.492248 0.000000 10 H 3.337271 4.841586 4.219770 2.484119 0.000000 11 H 2.152952 4.219413 4.840874 4.198379 2.294622 12 H 1.088447 2.492245 4.297536 4.993535 4.199154 13 H 2.114940 4.033462 4.669418 4.216003 2.877211 14 H 3.294562 4.668318 4.032873 2.553245 1.763335 15 C 3.910610 3.342860 3.338696 4.331894 4.851518 16 C 3.344388 3.980674 3.539075 3.074406 2.788243 17 C 2.714470 3.540217 3.977483 4.021091 3.295992 18 H 4.924371 4.329352 4.325418 5.239550 5.714698 19 H 3.891953 4.749513 3.926996 2.709122 2.225598 20 H 2.629958 3.925991 4.745919 4.671185 3.407739 21 H 3.847927 2.708329 2.703279 4.302244 5.212015 22 O 3.088962 3.073818 3.893035 4.709353 4.531433 23 O 4.019967 3.897736 3.072165 3.244324 3.895482 11 12 13 14 15 11 H 0.000000 12 H 2.484329 0.000000 13 H 1.763341 2.552822 0.000000 14 H 2.877977 4.215241 2.253613 0.000000 15 C 4.852420 4.338112 5.731134 5.729191 0.000000 16 C 3.296366 4.025567 4.446927 4.090594 2.288281 17 C 2.788944 3.078941 4.091839 4.446081 2.288294 18 H 5.715565 5.245810 6.737190 6.735316 1.097637 19 H 3.407870 4.674968 4.523251 3.730345 3.258505 20 H 2.225982 2.711735 3.730977 4.522810 3.258525 21 H 5.213008 4.308460 5.773229 5.770963 1.096940 22 O 3.896585 3.250401 4.933007 5.438652 1.457350 23 O 4.531937 4.714747 5.439831 4.930867 1.457343 16 17 18 19 20 16 C 0.000000 17 C 1.345992 0.000000 18 H 2.980219 2.980279 0.000000 19 H 1.067457 2.246222 3.876822 0.000000 20 H 2.246231 1.067457 3.877013 2.901999 0.000000 21 H 3.007717 3.007667 1.866552 3.917411 3.917237 22 O 2.261719 1.404648 2.081014 3.322604 2.065120 23 O 1.404679 2.261764 2.081022 2.065144 3.322655 21 22 23 21 H 0.000000 22 O 2.083067 0.000000 23 O 2.083073 2.334630 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): 1.8447011 0.9924833 0.9276587 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 375.6833267280 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000212 0.000000 0.000081 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447602683373E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-07 Max=1.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-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 0.000971493 -0.000085220 0.000445232 2 6 0.000987565 0.000083653 0.000454547 3 6 0.006159314 0.000562328 0.004210375 4 6 0.002084577 0.000012144 0.001004819 5 6 0.002069592 -0.000009101 0.000998878 6 6 0.006129502 -0.000556722 0.004184734 7 1 -0.000009831 0.000006363 -0.000023430 8 1 -0.000007548 -0.000006498 -0.000022075 9 1 0.000952663 0.000068516 0.000651356 10 1 -0.000307634 -0.000048346 0.000208580 11 1 -0.000308450 0.000047282 0.000208249 12 1 0.000948699 -0.000067601 0.000647796 13 1 0.000221340 -0.000010213 -0.000417906 14 1 0.000223676 0.000011573 -0.000418190 15 6 -0.000940523 -0.000004429 0.000630279 16 6 -0.006127930 -0.000022140 -0.004906580 17 6 -0.006123991 0.000026579 -0.004900694 18 1 -0.000134075 -0.000001479 0.000260000 19 1 -0.000515648 0.000004196 -0.000405472 20 1 -0.000516475 -0.000003747 -0.000406237 21 1 0.000131712 0.000000727 0.000007690 22 8 -0.002935982 0.000044101 -0.001194140 23 8 -0.002952048 -0.000051965 -0.001217809 ------------------------------------------------------------------- Cartesian Forces: Max 0.006159314 RMS 0.001990494 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003605904 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 4.12559 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656624 -0.734784 1.445219 2 6 0 0.653506 0.726613 1.448779 3 6 0 1.259749 1.417021 0.469010 4 6 0 2.153899 0.775816 -0.552527 5 6 0 2.156619 -0.767950 -0.556755 6 6 0 1.265629 -1.417855 0.462034 7 1 0 0.080467 -1.234405 2.220741 8 1 0 0.075102 1.220022 2.226594 9 1 0 1.171086 2.499041 0.390405 10 1 0 1.908076 1.152587 -1.564777 11 1 0 1.911079 -1.140072 -1.570800 12 1 0 1.181642 -2.499855 0.378266 13 1 0 3.193233 -1.122146 -0.360164 14 1 0 3.189065 1.132595 -0.352948 15 6 0 -2.394182 -0.002526 0.340124 16 6 0 -0.813602 0.675228 -1.169487 17 6 0 -0.812196 -0.670620 -1.172334 18 1 0 -3.450014 -0.002893 0.039982 19 1 0 -0.300308 1.454956 -1.687076 20 1 0 -0.297054 -1.447089 -1.692978 21 1 0 -2.191037 -0.004718 1.418077 22 8 0 -1.750509 -1.167858 -0.252960 23 8 0 -1.752763 1.166645 -0.247808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461405 0.000000 3 C 2.438649 1.343183 0.000000 4 C 2.918002 2.501765 1.501395 0.000000 5 C 2.501796 2.918087 2.575008 1.543774 0.000000 6 C 1.343177 2.438668 2.834890 2.574985 1.501389 7 H 1.087664 2.184008 3.389591 4.003889 3.498924 8 H 2.184029 1.087658 2.128685 3.498890 4.003970 9 H 3.440193 2.128273 1.088489 2.196485 3.541414 10 H 3.766746 3.291947 2.150939 1.107716 2.183196 11 H 3.291547 3.766146 3.335233 2.183224 1.107724 12 H 2.128264 3.440207 3.918706 3.541424 2.196438 13 H 3.137489 3.624968 3.297462 2.172435 1.112956 14 H 3.624054 3.136893 2.116311 1.112965 2.172454 15 C 3.326387 3.324028 3.922108 4.699753 4.701069 16 C 3.314572 3.001727 2.744761 3.032626 3.358633 17 C 3.002187 3.312216 3.368264 3.357686 3.033524 18 H 4.401685 4.399520 4.937823 5.688699 5.689968 19 H 3.939791 3.357653 2.661564 2.787752 3.500775 20 H 3.356361 3.936900 3.911643 3.499872 2.787963 21 H 2.939882 2.937212 3.850973 4.834355 4.835762 22 O 2.977525 3.502032 4.032926 4.371729 3.939273 23 O 3.505270 2.976940 3.106726 3.937971 4.372799 6 7 8 9 10 6 C 0.000000 7 H 2.128688 0.000000 8 H 3.389605 2.454440 0.000000 9 H 3.918691 4.298628 2.491718 0.000000 10 H 3.335846 4.834049 4.211749 2.485724 0.000000 11 H 2.150856 4.211392 4.833328 4.199649 2.292669 12 H 1.088483 2.491719 4.298632 4.998922 4.200411 13 H 2.116390 4.045118 4.679723 4.214905 2.877000 14 H 3.296755 4.678669 4.044557 2.547937 1.763480 15 C 3.925842 3.343372 3.339275 4.355628 4.844828 16 C 3.371359 3.992456 3.552459 3.114248 2.791354 17 C 2.747158 3.553542 3.989303 4.052444 3.298177 18 H 4.941411 4.328583 4.324725 5.266596 5.711350 19 H 3.914572 4.759064 3.938647 2.751552 2.232340 20 H 2.662125 3.937633 4.755526 4.697644 3.411356 21 H 3.854804 2.704835 2.699829 4.316108 5.199952 22 O 3.109792 3.078327 3.896539 4.732418 4.526652 23 O 4.036608 3.901219 3.076786 3.275895 3.890546 11 12 13 14 15 11 H 0.000000 12 H 2.485950 0.000000 13 H 1.763485 2.547520 0.000000 14 H 2.877747 4.214157 2.254756 0.000000 15 C 4.845710 4.361722 5.741354 5.739468 0.000000 16 C 3.298523 4.056808 4.465454 4.110628 2.288341 17 C 2.792021 3.118630 4.111806 4.464646 2.288352 18 H 5.712190 5.272712 6.748746 6.746932 1.097665 19 H 3.411439 4.701313 4.539490 3.749605 3.258543 20 H 2.232719 2.754071 3.750211 4.539105 3.258559 21 H 5.200939 4.322254 5.779372 5.777154 1.096930 22 O 3.891619 3.281795 4.945116 5.449906 1.457415 23 O 4.527139 4.737713 5.451060 4.943064 1.457409 16 17 18 19 20 16 C 0.000000 17 C 1.345852 0.000000 18 H 2.978814 2.978868 0.000000 19 H 1.067401 2.246121 3.876687 0.000000 20 H 2.246129 1.067401 3.876856 2.902052 0.000000 21 H 3.009176 3.009128 1.866594 3.917586 3.917431 22 O 2.261589 1.404609 2.081171 3.322488 2.064983 23 O 1.404637 2.261627 2.081178 2.065004 3.322530 21 22 23 21 H 0.000000 22 O 2.083103 0.000000 23 O 2.083110 2.334509 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): 1.8392349 0.9852762 0.9224043 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 375.1923949278 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000228 0.000000 0.000100 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460131579962E-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=1.18D-02 Max=1.04D-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=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.97D-07 Max=4.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=3.12D-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 0.001056722 -0.000065154 0.000466795 2 6 0.001071236 0.000064547 0.000475215 3 6 0.005465882 0.000408573 0.003691402 4 6 0.001989530 0.000010342 0.000952657 5 6 0.001976334 -0.000007936 0.000947058 6 6 0.005440083 -0.000404083 0.003669959 7 1 0.000016321 0.000004112 -0.000010306 8 1 0.000018462 -0.000004127 -0.000009000 9 1 0.000837272 0.000042473 0.000572065 10 1 -0.000247465 -0.000041701 0.000195807 11 1 -0.000248362 0.000040831 0.000195494 12 1 0.000833643 -0.000041814 0.000568997 13 1 0.000197376 -0.000009626 -0.000351017 14 1 0.000199399 0.000010691 -0.000351034 15 6 -0.000854325 -0.000004014 0.000597398 16 6 -0.005499402 -0.000014566 -0.004282099 17 6 -0.005497070 0.000018019 -0.004278423 18 1 -0.000124554 -0.000001383 0.000262913 19 1 -0.000482982 0.000002621 -0.000376732 20 1 -0.000483744 -0.000002216 -0.000377417 21 1 0.000143664 0.000000663 0.000001198 22 8 -0.002896536 0.000037339 -0.001270196 23 8 -0.002911481 -0.000043589 -0.001290736 ------------------------------------------------------------------- Cartesian Forces: Max 0.005499402 RMS 0.001789893 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003791127 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.38346 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659446 -0.734879 1.446544 2 6 0 0.656365 0.726706 1.450126 3 6 0 1.273231 1.417913 0.477998 4 6 0 2.158937 0.775784 -0.550068 5 6 0 2.161624 -0.767914 -0.554309 6 6 0 1.279048 -1.418736 0.470971 7 1 0 0.081261 -1.234326 2.220704 8 1 0 0.075961 1.219943 2.226596 9 1 0 1.195339 2.501312 0.406851 10 1 0 1.901009 1.151660 -1.559866 11 1 0 1.903983 -1.139165 -1.565899 12 1 0 1.205794 -2.502099 0.394621 13 1 0 3.200065 -1.122715 -0.369925 14 1 0 3.195958 1.133196 -0.362703 15 6 0 -2.396316 -0.002536 0.341650 16 6 0 -0.827207 0.675178 -1.179994 17 6 0 -0.825795 -0.670560 -1.182833 18 1 0 -3.454024 -0.002935 0.048119 19 1 0 -0.314670 1.454958 -1.698156 20 1 0 -0.311437 -1.447081 -1.704080 21 1 0 -2.186364 -0.004699 1.418301 22 8 0 -1.756158 -1.167811 -0.255491 23 8 0 -1.758439 1.166587 -0.250377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461593 0.000000 3 C 2.439125 1.342879 0.000000 4 C 2.918396 2.502180 1.501241 0.000000 5 C 2.502208 2.918468 2.575410 1.543706 0.000000 6 C 1.342874 2.439140 2.836664 2.575392 1.501236 7 H 1.087689 2.184074 3.390013 4.004304 3.499449 8 H 2.184094 1.087684 2.128437 3.499418 4.004372 9 H 3.441086 2.127942 1.088522 2.195828 3.541944 10 H 3.760187 3.284779 2.148926 1.107927 2.182620 11 H 3.284377 3.759578 3.333768 2.182646 1.107935 12 H 2.127935 3.441097 3.921479 3.541954 2.195787 13 H 3.147176 3.633642 3.299462 2.172716 1.112763 14 H 3.632764 3.146604 2.117716 1.112772 2.172735 15 C 3.330885 3.328568 3.937238 4.706513 4.707798 16 C 3.331231 3.020127 2.777126 3.053519 3.377440 17 C 3.020547 3.328907 3.394995 3.376526 3.054373 18 H 4.405902 4.403782 4.954851 5.698207 5.699440 19 H 3.953913 3.374157 2.694151 2.810358 3.518746 20 H 3.372874 3.951076 3.934568 3.517900 2.810565 21 H 2.938128 2.935485 3.857045 4.833763 4.835151 22 O 2.986553 3.509784 4.049836 4.380902 3.949459 23 O 3.513017 2.986048 3.128054 3.948212 4.381959 6 7 8 9 10 6 C 0.000000 7 H 2.128441 0.000000 8 H 3.390024 2.454281 0.000000 9 H 3.921466 4.299560 2.491261 0.000000 10 H 3.334378 4.826708 4.203897 2.487470 0.000000 11 H 2.148847 4.203537 4.825979 4.200832 2.290835 12 H 1.088518 2.491265 4.299564 5.003437 4.201583 13 H 2.117792 4.055952 4.689348 4.213772 2.876854 14 H 3.298775 4.688335 4.055413 2.542917 1.763642 15 C 3.940894 3.344628 3.340602 4.378754 4.838897 16 C 3.398009 4.004530 3.566136 3.153337 2.795442 17 C 2.779424 3.567162 4.001421 4.083240 3.301227 18 H 4.958353 4.328359 4.324579 5.293063 5.709210 19 H 3.937406 4.769326 3.951139 2.793929 2.240612 20 H 2.694679 3.950114 4.765848 4.724003 3.416017 21 H 3.860831 2.701473 2.696516 4.328860 5.187799 22 O 3.131004 3.084165 3.901125 4.755259 4.522854 23 O 4.053464 3.905780 3.082737 3.307302 3.886714 11 12 13 14 15 11 H 0.000000 12 H 2.487708 0.000000 13 H 1.763648 2.542508 0.000000 14 H 2.877587 4.213035 2.255926 0.000000 15 C 4.839756 4.384725 5.751575 5.749741 0.000000 16 C 3.301539 4.087492 4.484144 4.130810 2.288405 17 C 2.796072 3.157570 4.131926 4.483374 2.288414 18 H 5.710019 5.299036 6.760589 6.758833 1.097683 19 H 3.416048 4.727560 4.556529 3.769810 3.258581 20 H 2.240980 2.796354 3.770389 4.556198 3.258595 21 H 5.188776 4.334935 5.784576 5.782401 1.096933 22 O 3.887752 3.313024 4.957749 5.461646 1.457479 23 O 4.523320 4.760458 5.462779 4.955783 1.457474 16 17 18 19 20 16 C 0.000000 17 C 1.345742 0.000000 18 H 2.977964 2.978012 0.000000 19 H 1.067354 2.246027 3.876916 0.000000 20 H 2.246033 1.067355 3.877062 2.902046 0.000000 21 H 3.010096 3.010052 1.866645 3.917416 3.917280 22 O 2.261473 1.404562 2.081313 3.322361 2.064853 23 O 1.404587 2.261505 2.081319 2.064871 3.322397 21 22 23 21 H 0.000000 22 O 2.083143 0.000000 23 O 2.083151 2.334404 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): 1.8339860 0.9779163 0.9170001 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 374.6959773146 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000247 0.000000 0.000121 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471348317111E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=1.18D-02 Max=1.04D-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=4.17D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.73D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-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 0.001132295 -0.000049948 0.000490201 2 6 0.001145236 0.000050137 0.000497767 3 6 0.004828436 0.000292621 0.003217742 4 6 0.001891929 0.000009389 0.000905163 5 6 0.001880279 -0.000007541 0.000899886 6 6 0.004805997 -0.000288998 0.003199694 7 1 0.000038331 0.000002769 0.000001589 8 1 0.000040285 -0.000002698 0.000002809 9 1 0.000728355 0.000022955 0.000496572 10 1 -0.000192797 -0.000035670 0.000181723 11 1 -0.000193721 0.000034981 0.000181424 12 1 0.000725060 -0.000022506 0.000493941 13 1 0.000176977 -0.000008706 -0.000289405 14 1 0.000178739 0.000009504 -0.000289241 15 6 -0.000775245 -0.000003636 0.000562901 16 6 -0.004928565 -0.000009515 -0.003733546 17 6 -0.004927158 0.000012166 -0.003731194 18 1 -0.000114261 -0.000001284 0.000262892 19 1 -0.000448163 0.000001458 -0.000345610 20 1 -0.000448829 -0.000001099 -0.000346182 21 1 0.000151885 0.000000604 -0.000005582 22 8 -0.002840771 0.000030290 -0.001318016 23 8 -0.002854292 -0.000035272 -0.001335529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004928565 RMS 0.001609581 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003913481 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.64133 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662807 -0.734950 1.448090 2 6 0 0.659760 0.726777 1.451693 3 6 0 1.286517 1.418619 0.486729 4 6 0 2.164288 0.775752 -0.547455 5 6 0 2.166942 -0.767877 -0.551711 6 6 0 1.292272 -1.419432 0.479654 7 1 0 0.082861 -1.234268 2.221042 8 1 0 0.077626 1.219888 2.226974 9 1 0 1.218821 2.503177 0.422720 10 1 0 1.894919 1.150796 -1.554788 11 1 0 1.897861 -1.138318 -1.560832 12 1 0 1.229173 -2.503941 0.410400 13 1 0 3.206951 -1.123285 -0.378824 14 1 0 3.202902 1.133793 -0.371591 15 6 0 -2.398480 -0.002546 0.343251 16 6 0 -0.840830 0.675138 -1.190236 17 6 0 -0.839415 -0.670514 -1.193069 18 1 0 -3.458228 -0.002979 0.057143 19 1 0 -0.329494 1.454939 -1.709471 20 1 0 -0.326282 -1.447052 -1.715415 21 1 0 -2.180905 -0.004680 1.418405 22 8 0 -1.762328 -1.167773 -0.258400 23 8 0 -1.764638 1.166539 -0.253321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461734 0.000000 3 C 2.439485 1.342618 0.000000 4 C 2.918709 2.502517 1.501098 0.000000 5 C 2.502541 2.918769 2.575708 1.543637 0.000000 6 C 1.342613 2.439496 2.838065 2.575694 1.501095 7 H 1.087708 2.184126 3.390344 4.004633 3.499867 8 H 2.184144 1.087704 2.128230 3.499838 4.004690 9 H 3.441802 2.127658 1.088552 2.195255 3.542350 10 H 3.753853 3.277855 2.147015 1.108124 2.182079 11 H 3.277449 3.753235 3.332292 2.182104 1.108132 12 H 2.127652 3.441810 3.923721 3.542359 2.195219 13 H 3.156119 3.641661 3.301291 2.172998 1.112574 14 H 3.640813 3.155566 2.119050 1.112583 2.173017 15 C 3.335950 3.333675 3.952151 4.713592 4.714846 16 C 3.348139 3.038786 2.809017 3.074739 3.396572 17 C 3.039168 3.345850 3.421372 3.395693 3.075550 18 H 4.410606 4.408530 4.971729 5.708296 5.709494 19 H 3.968685 3.391430 2.726922 2.833818 3.537445 20 H 3.390155 3.965903 3.957604 3.536655 2.834017 21 H 2.936132 2.933516 3.862229 4.832637 4.834005 22 O 2.996786 3.518558 4.066952 4.390803 3.960444 23 O 3.521782 2.996359 3.149724 3.959253 4.391847 6 7 8 9 10 6 C 0.000000 7 H 2.128236 0.000000 8 H 3.390354 2.454169 0.000000 9 H 3.923710 4.300332 2.490881 0.000000 10 H 3.332898 4.819644 4.196314 2.489293 0.000000 11 H 2.146939 4.195950 4.818906 4.201911 2.289123 12 H 1.088548 2.490888 4.300337 5.007144 4.202652 13 H 2.119123 4.065901 4.698224 4.212642 2.876763 14 H 3.300619 4.697245 4.065378 2.538252 1.763821 15 C 3.955733 3.346684 3.342732 4.401117 4.833841 16 C 3.424307 4.016945 3.580172 3.191475 2.800619 17 C 2.811222 3.581140 4.013885 4.113322 3.305237 18 H 4.975149 4.328723 4.325024 5.318764 5.708389 19 H 3.960354 4.780251 3.964415 2.835898 2.250432 20 H 2.727418 3.963378 4.776833 4.750082 3.421746 21 H 3.865971 2.698286 2.693383 4.340377 5.175649 22 O 3.152561 3.091404 3.906845 4.777766 4.520159 23 O 4.070528 3.911470 3.090088 3.338361 3.884124 11 12 13 14 15 11 H 0.000000 12 H 2.489543 0.000000 13 H 1.763827 2.537851 0.000000 14 H 2.877483 4.211914 2.257093 0.000000 15 C 4.834672 4.406966 5.761796 5.760013 0.000000 16 C 3.305509 4.117462 4.503026 4.151182 2.288474 17 C 2.801209 3.195563 4.152237 4.502296 2.288481 18 H 5.709162 5.324597 6.772722 6.771020 1.097690 19 H 3.421723 4.753528 4.574309 3.790894 3.258624 20 H 2.250783 2.838229 3.791442 4.574031 3.258636 21 H 5.176613 4.346379 5.788808 5.786673 1.096950 22 O 3.885123 3.343908 4.970937 5.473895 1.457541 23 O 4.520602 4.782871 5.475010 4.969055 1.457537 16 17 18 19 20 16 C 0.000000 17 C 1.345656 0.000000 18 H 2.977679 2.977720 0.000000 19 H 1.067314 2.245938 3.877554 0.000000 20 H 2.245944 1.067316 3.877679 2.901999 0.000000 21 H 3.010475 3.010436 1.866706 3.916863 3.916745 22 O 2.261371 1.404508 2.081439 3.322234 2.064732 23 O 1.404530 2.261399 2.081444 2.064748 3.322265 21 22 23 21 H 0.000000 22 O 2.083186 0.000000 23 O 2.083195 2.334318 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): 1.8289374 0.9704089 0.9114433 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 374.1937556031 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000267 0.000000 0.000143 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481381371745E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=1.18D-02 Max=1.04D-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=4.16D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.37D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-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 0.001194725 -0.000038149 0.000514553 2 6 0.001206134 0.000038957 0.000521287 3 6 0.004246630 0.000206568 0.002788501 4 6 0.001793414 0.000008723 0.000860517 5 6 0.001783097 -0.000007334 0.000855562 6 6 0.004227014 -0.000203619 0.002773209 7 1 0.000056584 0.000002012 0.000012326 8 1 0.000058327 -0.000001884 0.000013436 9 1 0.000627405 0.000009213 0.000426032 10 1 -0.000143992 -0.000030226 0.000166686 11 1 -0.000144905 0.000029707 0.000166398 12 1 0.000624432 -0.000008931 0.000423780 13 1 0.000159821 -0.000007677 -0.000233591 14 1 0.000161365 0.000008240 -0.000233311 15 6 -0.000703984 -0.000003281 0.000525926 16 6 -0.004412888 -0.000006197 -0.003254397 17 6 -0.004411953 0.000008200 -0.003252786 18 1 -0.000103319 -0.000001182 0.000259774 19 1 -0.000412542 0.000000588 -0.000313736 20 1 -0.000413087 -0.000000276 -0.000314178 21 1 0.000156269 0.000000551 -0.000012625 22 8 -0.002768309 0.000024011 -0.001339340 23 8 -0.002780240 -0.000028014 -0.001354022 ------------------------------------------------------------------- Cartesian Forces: Max 0.004412888 RMS 0.001448132 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003962911 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.89920 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666748 -0.735000 1.449888 2 6 0 0.663737 0.726830 1.453511 3 6 0 1.299555 1.419168 0.495166 4 6 0 2.169954 0.775720 -0.544680 5 6 0 2.172577 -0.767843 -0.548951 6 6 0 1.305250 -1.419972 0.488045 7 1 0 0.085306 -1.234221 2.221798 8 1 0 0.080135 1.219846 2.227771 9 1 0 1.241346 2.504677 0.437861 10 1 0 1.889908 1.149994 -1.549585 11 1 0 1.892816 -1.137529 -1.555640 12 1 0 1.251595 -2.505420 0.425455 13 1 0 3.213911 -1.123843 -0.386756 14 1 0 3.209919 1.134372 -0.379508 15 6 0 -2.400679 -0.002556 0.344913 16 6 0 -0.854466 0.675108 -1.200222 17 6 0 -0.853048 -0.670477 -1.203051 18 1 0 -3.462609 -0.003024 0.067028 19 1 0 -0.344686 1.454906 -1.720920 20 1 0 -0.341492 -1.447010 -1.726881 21 1 0 -2.174685 -0.004661 1.418361 22 8 0 -1.769026 -1.167745 -0.261678 23 8 0 -1.771362 1.166502 -0.256632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461838 0.000000 3 C 2.439750 1.342395 0.000000 4 C 2.918939 2.502769 1.500966 0.000000 5 C 2.502790 2.918990 2.575919 1.543571 0.000000 6 C 1.342390 2.439759 2.839154 2.575908 1.500963 7 H 1.087723 2.184163 3.390595 4.004875 3.500180 8 H 2.184180 1.087719 2.128059 3.500154 4.004922 9 H 3.442364 2.127421 1.088578 2.194764 3.542650 10 H 3.747821 3.271261 2.145221 1.108305 2.181574 11 H 3.270852 3.747194 3.330835 2.181598 1.108313 12 H 2.127415 3.442371 3.925500 3.542658 2.194732 13 H 3.164253 3.648968 3.302945 2.173276 1.112394 14 H 3.648145 3.163716 2.120296 1.112402 2.173294 15 C 3.341639 3.339407 3.966813 4.720994 4.722217 16 C 3.365350 3.057763 2.840382 3.096284 3.416028 17 C 3.058108 3.363097 3.447355 3.415184 3.097053 18 H 4.415845 4.413814 4.988401 5.718951 5.720114 19 H 3.984057 3.409402 2.759682 2.858015 3.556787 20 H 3.408133 3.981327 3.980641 3.556050 2.858204 21 H 2.933962 2.931374 3.866513 4.830985 4.832334 22 O 3.008275 3.528402 4.084252 4.401444 3.972239 23 O 3.531615 3.007924 3.171683 3.971103 4.402476 6 7 8 9 10 6 C 0.000000 7 H 2.128066 0.000000 8 H 3.390603 2.454079 0.000000 9 H 3.925490 4.300956 2.490578 0.000000 10 H 3.331439 4.812941 4.189102 2.491132 0.000000 11 H 2.145148 4.188733 4.812196 4.202871 2.287533 12 H 1.088574 2.490588 4.300961 5.010123 4.203603 13 H 2.120367 4.074912 4.706291 4.211551 2.876715 14 H 3.302285 4.705341 4.074403 2.533990 1.764016 15 C 3.970323 3.349600 3.345722 4.422579 4.829766 16 C 3.450214 4.029756 3.594628 3.228477 2.806984 17 C 2.842498 3.595540 4.026746 4.142545 3.310288 18 H 4.991741 4.329733 4.326113 5.343526 5.708969 19 H 3.983307 4.791798 3.978427 2.877125 2.261800 20 H 2.760143 3.977375 4.788440 4.775700 3.428558 21 H 3.870212 2.695346 2.690497 4.350566 5.163609 22 O 3.174409 3.100100 3.913737 4.799831 4.518674 23 O 4.087778 3.918330 3.098894 3.368893 3.882898 11 12 13 14 15 11 H 0.000000 12 H 2.491391 0.000000 13 H 1.764021 2.533599 0.000000 14 H 2.877426 4.210829 2.258230 0.000000 15 C 4.830566 4.428309 5.772023 5.770286 0.000000 16 C 3.310518 4.146574 4.522128 4.171776 2.288547 17 C 2.807530 3.232425 4.172773 4.521438 2.288553 18 H 5.709705 5.349223 6.785137 6.783487 1.097687 19 H 3.428477 4.779040 4.592772 3.812787 3.258676 20 H 2.262130 2.879360 3.813301 4.592545 3.258685 21 H 5.164556 4.356496 5.792062 5.789965 1.096982 22 O 3.883856 3.374267 4.984699 5.486667 1.457602 23 O 4.519091 4.804844 5.487765 4.982900 1.457599 16 17 18 19 20 16 C 0.000000 17 C 1.345588 0.000000 18 H 2.977952 2.977987 0.000000 19 H 1.067280 2.245856 3.878629 0.000000 20 H 2.245861 1.067282 3.878734 2.901923 0.000000 21 H 3.010323 3.010289 1.866776 3.915906 3.915804 22 O 2.261281 1.404448 2.081550 3.322112 2.064622 23 O 1.404467 2.261305 2.081554 2.064635 3.322138 21 22 23 21 H 0.000000 22 O 2.083232 0.000000 23 O 2.083242 2.334254 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): 1.8240728 0.9627636 0.9057357 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 373.6856408162 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490353694335E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.67D-08 Max=9.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-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 0.001241394 -0.000028742 0.000538345 2 6 0.001251364 0.000029996 0.000544282 3 6 0.003719937 0.000143698 0.002402889 4 6 0.001694894 0.000007997 0.000817098 5 6 0.001685728 -0.000006970 0.000812468 6 6 0.003702713 -0.000141277 0.002389851 7 1 0.000071335 0.000001604 0.000021862 8 1 0.000072861 -0.000001439 0.000022843 9 1 0.000535443 0.000000350 0.000361322 10 1 -0.000101282 -0.000025327 0.000151065 11 1 -0.000102161 0.000024965 0.000150784 12 1 0.000532777 -0.000000187 0.000359394 13 1 0.000145480 -0.000006670 -0.000183966 14 1 0.000146836 0.000007034 -0.000183619 15 6 -0.000640971 -0.000002947 0.000485867 16 6 -0.003949118 -0.000004067 -0.002837774 17 6 -0.003948380 0.000005549 -0.002836546 18 1 -0.000091931 -0.000001078 0.000253500 19 1 -0.000377169 -0.000000068 -0.000282343 20 1 -0.000377584 0.000000332 -0.000282652 21 1 0.000156844 0.000000503 -0.000019828 22 8 -0.002679356 0.000019046 -0.001336366 23 8 -0.002689653 -0.000022302 -0.001348476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003949118 RMS 0.001303963 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003940890 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.15706 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671300 -0.735036 1.451967 2 6 0 0.668322 0.726870 1.455611 3 6 0 1.312296 1.419587 0.503271 4 6 0 2.175935 0.775691 -0.541741 5 6 0 2.178527 -0.767811 -0.546028 6 6 0 1.317931 -1.420384 0.496107 7 1 0 0.088624 -1.234177 2.223014 8 1 0 0.083515 1.219808 2.229025 9 1 0 1.262754 2.505856 0.452141 10 1 0 1.886058 1.149256 -1.544302 11 1 0 1.888929 -1.136800 -1.550371 12 1 0 1.272900 -2.506581 0.439653 13 1 0 3.220965 -1.124380 -0.393638 14 1 0 3.217028 1.134923 -0.386372 15 6 0 -2.402920 -0.002567 0.346617 16 6 0 -0.868103 0.675084 -1.209961 17 6 0 -0.866683 -0.670448 -1.212785 18 1 0 -3.467145 -0.003069 0.077711 19 1 0 -0.360152 1.454862 -1.732412 20 1 0 -0.356972 -1.446957 -1.738387 21 1 0 -2.167763 -0.004642 1.418140 22 8 0 -1.776240 -1.167727 -0.265308 23 8 0 -1.778602 1.166476 -0.260293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461913 0.000000 3 C 2.439939 1.342204 0.000000 4 C 2.919092 2.502938 1.500842 0.000000 5 C 2.502957 2.919135 2.576062 1.543510 0.000000 6 C 1.342201 2.439946 2.839986 2.576052 1.500840 7 H 1.087734 2.184184 3.390775 4.005036 3.500398 8 H 2.184199 1.087730 2.127920 3.500373 4.005075 9 H 3.442797 2.127227 1.088599 2.194350 3.542863 10 H 3.742168 3.265083 2.143557 1.108470 2.181108 11 H 3.264670 3.741534 3.329424 2.181130 1.108478 12 H 2.127222 3.442802 3.926882 3.542869 2.194323 13 H 3.171536 3.655521 3.304426 2.173544 1.112224 14 H 3.654719 3.171012 2.121439 1.112233 2.173562 15 C 3.348005 3.345815 3.981193 4.728719 4.729912 16 C 3.382907 3.077102 2.871166 3.118142 3.435798 17 C 3.077413 3.380692 3.472902 3.434989 3.118869 18 H 4.421660 4.419672 5.004809 5.730144 5.731273 19 H 3.999977 3.428006 2.792241 2.882831 3.576684 20 H 3.426739 3.997297 4.003570 3.575997 2.883005 21 H 2.931705 2.929145 3.869913 4.828848 4.830177 22 O 3.021044 3.539342 4.101703 4.412820 3.984836 23 O 3.542541 3.020764 3.193861 3.983754 4.413839 6 7 8 9 10 6 C 0.000000 7 H 2.127928 0.000000 8 H 3.390782 2.453997 0.000000 9 H 3.926873 4.301443 2.490350 0.000000 10 H 3.330027 4.806682 4.182360 2.492922 0.000000 11 H 2.143485 4.181987 4.805929 4.203700 2.286065 12 H 1.088596 2.490361 4.301449 5.012463 4.204424 13 H 2.121509 4.082950 4.713510 4.210528 2.876704 14 H 3.303775 4.712584 4.082452 2.530168 1.764224 15 C 3.984632 3.353434 3.349630 4.443027 4.826759 16 C 3.475687 4.043009 3.609560 3.264179 2.814610 17 C 2.873196 3.610418 4.040050 4.170778 3.316445 18 H 5.008072 4.331448 4.327905 5.367201 5.711004 19 H 4.006158 4.803928 3.993129 2.917308 2.274696 20 H 2.792664 3.992059 4.800628 4.800694 3.436449 21 H 3.873568 2.692741 2.687948 4.359381 5.151797 22 O 3.196480 3.110286 3.921825 4.821351 4.518480 23 O 4.105180 3.926382 3.109184 3.398727 3.883132 11 12 13 14 15 11 H 0.000000 12 H 2.493189 0.000000 13 H 1.764229 2.529785 0.000000 14 H 2.877406 4.209811 2.259319 0.000000 15 C 4.827527 4.448640 5.782260 5.780569 0.000000 16 C 3.316629 4.174700 4.541468 4.192618 2.288626 17 C 2.815110 3.267989 4.193557 4.540817 2.288630 18 H 5.711700 5.372764 6.797817 6.796217 1.097672 19 H 3.436309 4.803932 4.611855 3.835415 3.258736 20 H 2.274999 2.919443 3.835888 4.611674 3.258744 21 H 5.152726 4.365237 5.794371 5.792309 1.097026 22 O 3.884045 3.403932 4.999040 5.499962 1.457662 23 O 4.518867 4.826276 5.501043 4.997320 1.457660 16 17 18 19 20 16 C 0.000000 17 C 1.345536 0.000000 18 H 2.978759 2.978788 0.000000 19 H 1.067250 2.245780 3.880143 0.000000 20 H 2.245785 1.067253 3.880232 2.901828 0.000000 21 H 3.009661 3.009630 1.866855 3.914536 3.914448 22 O 2.261202 1.404384 2.081645 3.321998 2.064523 23 O 1.404401 2.261222 2.081648 2.064534 3.322022 21 22 23 21 H 0.000000 22 O 2.083279 0.000000 23 O 2.083291 2.334209 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): 1.8193770 0.9549944 0.8998843 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 373.1718262334 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000312 0.000000 0.000188 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498380814395E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.35D-08 Max=8.69D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-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 0.001270665 -0.000021094 0.000559650 2 6 0.001279321 0.000022638 0.000564829 3 6 0.003247505 0.000098501 0.002059996 4 6 0.001596716 0.000007075 0.000773636 5 6 0.001588547 -0.000006318 0.000769335 6 6 0.003232327 -0.000096487 0.002048817 7 1 0.000082780 0.000001386 0.000030083 8 1 0.000084097 -0.000001201 0.000030934 9 1 0.000453103 -0.000004636 0.000303066 10 1 -0.000064768 -0.000020945 0.000135314 11 1 -0.000065598 0.000020723 0.000135039 12 1 0.000450724 0.000004713 0.000301411 13 1 0.000133448 -0.000005752 -0.000140764 14 1 0.000134643 0.000005950 -0.000140385 15 6 -0.000586370 -0.000002632 0.000442509 16 6 -0.003533522 -0.000002737 -0.002476749 17 6 -0.003532828 0.000003806 -0.002475704 18 1 -0.000080378 -0.000000975 0.000244137 19 1 -0.000342856 -0.000000557 -0.000252327 20 1 -0.000343146 0.000000778 -0.000252516 21 1 0.000153782 0.000000460 -0.000026991 22 8 -0.002574744 0.000015560 -0.001311738 23 8 -0.002583449 -0.000018254 -0.001321582 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533522 RMS 0.001175382 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003870160 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.41491 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676474 -0.735059 1.454351 2 6 0 0.673529 0.726898 1.458015 3 6 0 1.324696 1.419902 0.511017 4 6 0 2.182221 0.775665 -0.538644 5 6 0 2.184781 -0.767782 -0.542947 6 6 0 1.330273 -1.420691 0.503811 7 1 0 0.092824 -1.234130 2.224718 8 1 0 0.087774 1.219770 2.230767 9 1 0 1.282921 2.506763 0.465459 10 1 0 1.883418 1.148581 -1.538988 11 1 0 1.886249 -1.136130 -1.545072 12 1 0 1.292963 -2.507472 0.452892 13 1 0 3.228125 -1.124888 -0.399418 14 1 0 3.224243 1.135439 -0.392131 15 6 0 -2.405216 -0.002577 0.348334 16 6 0 -0.881730 0.675066 -1.219459 17 6 0 -0.880307 -0.670425 -1.222279 18 1 0 -3.471809 -0.003115 0.089089 19 1 0 -0.375803 1.454812 -1.743868 20 1 0 -0.372633 -1.446899 -1.749853 21 1 0 -2.160232 -0.004624 1.417712 22 8 0 -1.783947 -1.167716 -0.269262 23 8 0 -1.786333 1.166457 -0.264274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461965 0.000000 3 C 2.440068 1.342043 0.000000 4 C 2.919176 2.503034 1.500726 0.000000 5 C 2.503050 2.919212 2.576150 1.543454 0.000000 6 C 1.342040 2.440073 2.840608 2.576141 1.500725 7 H 1.087743 2.184189 3.390895 4.005125 3.500533 8 H 2.184204 1.087739 2.127808 3.500511 4.005158 9 H 3.443123 2.127074 1.088616 2.194006 3.543003 10 H 3.736963 3.259398 2.142033 1.108620 2.180679 11 H 3.258980 3.736321 3.328084 2.180700 1.108628 12 H 2.127070 3.443127 3.927933 3.543009 2.193982 13 H 3.177948 3.661302 3.305736 2.173798 1.112067 14 H 3.660518 3.177435 2.122469 1.112076 2.173816 15 C 3.355088 3.352939 3.995267 4.736768 4.737931 16 C 3.400840 3.096835 2.901318 3.140291 3.455859 17 C 3.097111 3.398661 3.497974 3.455085 3.140976 18 H 4.428085 4.426139 5.020902 5.741829 5.742925 19 H 4.016395 3.447175 2.824433 2.908143 3.597043 20 H 3.445906 4.013760 4.026290 3.596400 2.908296 21 H 2.929468 2.926936 3.872479 4.826290 4.827601 22 O 3.035080 3.551372 4.119256 4.424906 3.998206 23 O 3.554555 3.034867 3.216180 3.997177 4.425911 6 7 8 9 10 6 C 0.000000 7 H 2.127817 0.000000 8 H 3.390902 2.453913 0.000000 9 H 3.927926 4.301814 2.490188 0.000000 10 H 3.328686 4.800939 4.176177 2.494606 0.000000 11 H 2.141963 4.175799 4.800181 4.204391 2.284721 12 H 1.088613 2.490201 4.301820 5.014260 4.205110 13 H 2.122538 4.090005 4.719862 4.209598 2.876720 14 H 3.305092 4.718956 4.089516 2.526801 1.764444 15 C 3.998636 3.358235 3.354502 4.462382 4.824886 16 C 3.500687 4.056740 3.625010 3.298450 2.823536 17 C 2.903265 3.625815 4.053831 4.197921 3.323742 18 H 5.024092 4.333926 4.330458 5.389675 5.714498 19 H 4.028805 4.816606 4.008475 2.956195 2.289068 20 H 2.824814 4.007385 4.813360 4.824925 3.445395 21 H 3.876092 2.690578 2.685839 4.366823 5.140336 22 O 3.218696 3.121957 3.931104 4.842240 4.519624 23 O 4.122684 3.935624 3.120954 3.427718 3.884879 11 12 13 14 15 11 H 0.000000 12 H 2.494881 0.000000 13 H 1.764449 2.526425 0.000000 14 H 2.877416 4.208884 2.260342 0.000000 15 C 4.825619 4.467881 5.792516 5.790870 0.000000 16 C 3.323878 4.201737 4.561054 4.213719 2.288707 17 C 2.823988 3.302127 4.214600 4.560441 2.288710 18 H 5.715154 5.395110 6.810736 6.809184 1.097647 19 H 3.445196 4.828067 4.631489 3.858694 3.258804 20 H 2.289337 2.958228 3.859123 4.631349 3.258810 21 H 5.141246 4.372606 5.795805 5.793777 1.097083 22 O 3.885748 3.432759 5.013945 5.513764 1.457720 23 O 4.519980 4.847077 5.514828 5.012304 1.457719 16 17 18 19 20 16 C 0.000000 17 C 1.345495 0.000000 18 H 2.980056 2.980079 0.000000 19 H 1.067226 2.245709 3.882079 0.000000 20 H 2.245714 1.067229 3.882152 2.901718 0.000000 21 H 3.008524 3.008497 1.866942 3.912764 3.912689 22 O 2.261131 1.404317 2.081727 3.321895 2.064437 23 O 1.404333 2.261149 2.081728 2.064447 3.321916 21 22 23 21 H 0.000000 22 O 2.083328 0.000000 23 O 2.083340 2.334180 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): 1.8148362 0.9471202 0.8939013 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 372.6528014694 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000335 0.000000 0.000210 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505569166135E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.06D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.05D-08 Max=8.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-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 0.001281911 -0.000014839 0.000576398 2 6 0.001289391 0.000016543 0.000580879 3 6 0.002827933 0.000066577 0.001758618 4 6 0.001498942 0.000005963 0.000729320 5 6 0.001491640 -0.000005402 0.000725346 6 6 0.002814525 -0.000064878 0.001748990 7 1 0.000091113 0.000001261 0.000036870 8 1 0.000092237 -0.000001068 0.000037595 9 1 0.000380660 -0.000006762 0.000251637 10 1 -0.000034405 -0.000017070 0.000119898 11 1 -0.000035180 0.000016969 0.000119630 12 1 0.000378547 0.000006785 0.000250211 13 1 0.000123186 -0.000004945 -0.000104047 14 1 0.000124241 0.000005009 -0.000103657 15 6 -0.000540051 -0.000002337 0.000396073 16 6 -0.003162061 -0.000001933 -0.002164594 17 6 -0.003161350 0.000002674 -0.002163642 18 1 -0.000069015 -0.000000873 0.000231891 19 1 -0.000310203 -0.000000914 -0.000224295 20 1 -0.000310385 0.000001095 -0.000224387 21 1 0.000147399 0.000000420 -0.000033835 22 8 -0.002455925 0.000013461 -0.001268499 23 8 -0.002463152 -0.000015736 -0.001276399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162061 RMS 0.001060646 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003795873 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.67277 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682266 -0.735073 1.457055 2 6 0 0.679353 0.726919 1.460738 3 6 0 1.336723 1.420134 0.518384 4 6 0 2.188794 0.775641 -0.535399 5 6 0 2.191322 -0.767756 -0.539720 6 6 0 1.342242 -1.420915 0.511138 7 1 0 0.097896 -1.234079 2.226926 8 1 0 0.092903 1.219729 2.233011 9 1 0 1.301772 2.507444 0.477749 10 1 0 1.881997 1.147970 -1.533688 11 1 0 1.884788 -1.135519 -1.539789 12 1 0 1.311711 -2.508140 0.465107 13 1 0 3.235401 -1.125360 -0.404083 14 1 0 3.231571 1.135913 -0.396773 15 6 0 -2.407581 -0.002587 0.350029 16 6 0 -0.895331 0.675051 -1.228724 17 6 0 -0.893904 -0.670408 -1.231540 18 1 0 -3.476574 -0.003162 0.101022 19 1 0 -0.391556 1.454755 -1.755221 20 1 0 -0.388393 -1.446835 -1.761212 21 1 0 -2.152223 -0.004605 1.417045 22 8 0 -1.792109 -1.167711 -0.273503 23 8 0 -1.794517 1.166445 -0.268539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461999 0.000000 3 C 2.440150 1.341907 0.000000 4 C 2.919204 2.503068 1.500619 0.000000 5 C 2.503083 2.919235 2.576196 1.543405 0.000000 6 C 1.341904 2.440154 2.841063 2.576189 1.500618 7 H 1.087749 2.184181 3.390966 4.005155 3.500602 8 H 2.184195 1.087745 2.127720 3.500581 4.005183 9 H 3.443362 2.126956 1.088631 2.193723 3.543089 10 H 3.732258 3.254263 2.140654 1.108753 2.180289 11 H 3.253842 3.731610 3.326832 2.180310 1.108761 12 H 2.126953 3.443366 3.928715 3.543092 2.193702 13 H 3.183497 3.666316 3.306880 2.174036 1.111926 14 H 3.665545 3.182993 2.123380 1.111934 2.174053 15 C 3.362915 3.360805 4.009026 4.745133 4.746266 16 C 3.419162 3.116974 2.930802 3.162696 3.476182 17 C 3.117216 3.417019 3.522542 3.475442 3.163339 18 H 4.435141 4.433235 5.036645 5.753952 5.755015 19 H 4.033257 3.466841 2.856122 2.933832 3.617770 20 H 3.465567 4.030664 4.048716 3.617169 2.933960 21 H 2.927373 2.924869 3.874302 4.823407 4.824698 22 O 3.050334 3.564455 4.136861 4.437656 4.012301 23 O 3.567619 3.050183 3.238560 4.011323 4.438647 6 7 8 9 10 6 C 0.000000 7 H 2.127730 0.000000 8 H 3.390973 2.453821 0.000000 9 H 3.928710 4.302085 2.490084 0.000000 10 H 3.327434 4.795768 4.170615 2.496139 0.000000 11 H 2.140586 4.170233 4.795004 4.204944 2.283499 12 H 1.088627 2.490098 4.302091 5.015610 4.205657 13 H 2.123448 4.096091 4.725357 4.208778 2.876758 14 H 3.306242 4.724466 4.095611 2.523889 1.764673 15 C 4.012329 3.364035 3.360372 4.480610 4.824173 16 C 3.525185 4.070970 3.641001 3.331212 2.833762 17 C 2.932668 3.641756 4.068110 4.223909 3.332179 18 H 5.039763 4.337219 4.333822 5.410883 5.719411 19 H 4.051163 4.829792 4.024417 2.993605 2.304829 20 H 2.856456 4.023305 4.826596 4.848292 3.455352 21 H 3.877872 2.688968 2.684285 4.372957 5.129346 22 O 3.240977 3.135071 3.941542 4.862432 4.522113 23 O 4.140240 3.946023 3.134158 3.455753 3.888148 11 12 13 14 15 11 H 0.000000 12 H 2.496420 0.000000 13 H 1.764677 2.523520 0.000000 14 H 2.877449 4.208066 2.261288 0.000000 15 C 4.824871 4.485998 5.802805 5.801201 0.000000 16 C 3.332264 4.227624 4.580879 4.235075 2.288789 17 C 2.834162 3.334758 4.235897 4.580303 2.288791 18 H 5.720026 5.416194 6.823860 6.822354 1.097612 19 H 3.455094 4.851342 4.651600 3.882537 3.258877 20 H 2.305059 2.995533 3.882915 4.651497 3.258882 21 H 5.130234 4.378666 5.796472 5.794477 1.097149 22 O 3.888970 3.460635 5.029384 5.528042 1.457776 23 O 4.522433 4.867183 5.529088 5.027817 1.457776 16 17 18 19 20 16 C 0.000000 17 C 1.345463 0.000000 18 H 2.981781 2.981799 0.000000 19 H 1.067205 2.245643 3.884392 0.000000 20 H 2.245647 1.067208 3.884453 2.901599 0.000000 21 H 3.006960 3.006936 1.867037 3.910621 3.910556 22 O 2.261069 1.404250 2.081794 3.321802 2.064366 23 O 1.404265 2.261085 2.081795 2.064375 3.321821 21 22 23 21 H 0.000000 22 O 2.083375 0.000000 23 O 2.083389 2.334163 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): 1.8104388 0.9391631 0.8878024 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 372.1293151794 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512014761166E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.79D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.82D-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 0.001275455 -0.000009796 0.000586732 2 6 0.001281901 0.000011558 0.000590588 3 6 0.002459106 0.000044466 0.001497049 4 6 0.001401566 0.000004758 0.000683788 5 6 0.001395025 -0.000004334 0.000680133 6 6 0.002447244 -0.000043009 0.001488726 7 1 0.000096554 0.000001175 0.000042128 8 1 0.000097506 -0.000000983 0.000042737 9 1 0.000318044 -0.000006991 0.000207149 10 1 -0.000009989 -0.000013685 0.000105255 11 1 -0.000010708 0.000013687 0.000104994 12 1 0.000316176 0.000006983 0.000205916 13 1 0.000114174 -0.000004244 -0.000073682 14 1 0.000115106 0.000004204 -0.000073293 15 6 -0.000501578 -0.000002064 0.000347217 16 6 -0.002830568 -0.000001465 -0.001894971 17 6 -0.002829840 0.000001947 -0.001894081 18 1 -0.000058225 -0.000000775 0.000217112 19 1 -0.000279626 -0.000001163 -0.000198605 20 1 -0.000279723 0.000001306 -0.000198626 21 1 0.000138153 0.000000384 -0.000040032 22 8 -0.002324924 0.000012493 -0.001209985 23 8 -0.002330830 -0.000014452 -0.001216250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830568 RMS 0.000958027 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003777713 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.93063 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688653 -0.735079 1.460080 2 6 0 0.685769 0.726933 1.463782 3 6 0 1.348363 1.420300 0.525370 4 6 0 2.195628 0.775620 -0.532026 5 6 0 2.198124 -0.767733 -0.536363 6 6 0 1.353825 -1.421075 0.518084 7 1 0 0.103808 -1.234022 2.229638 8 1 0 0.098868 1.219683 2.235756 9 1 0 1.319289 2.507947 0.488992 10 1 0 1.881762 1.147423 -1.528444 11 1 0 1.884511 -1.134967 -1.534563 12 1 0 1.329127 -2.508631 0.476277 13 1 0 3.242791 -1.125792 -0.407662 14 1 0 3.239014 1.136342 -0.400327 15 6 0 -2.410037 -0.002597 0.351662 16 6 0 -0.908892 0.675040 -1.237766 17 6 0 -0.907462 -0.670394 -1.240578 18 1 0 -3.481418 -0.003207 0.113338 19 1 0 -0.407343 1.454695 -1.766422 20 1 0 -0.404183 -1.446769 -1.772415 21 1 0 -2.143893 -0.004586 1.416117 22 8 0 -1.800674 -1.167710 -0.277987 23 8 0 -1.803103 1.166437 -0.273044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462020 0.000000 3 C 2.440197 1.341792 0.000000 4 C 2.919190 2.503056 1.500519 0.000000 5 C 2.503069 2.919216 2.576211 1.543361 0.000000 6 C 1.341789 2.440201 2.841390 2.576205 1.500519 7 H 1.087753 2.184161 3.390999 4.005141 3.500621 8 H 2.184174 1.087750 2.127653 3.500602 4.005165 9 H 3.443535 2.126869 1.088643 2.193492 3.543132 10 H 3.728082 3.249711 2.139422 1.108872 2.179938 11 H 3.249288 3.727428 3.325683 2.179957 1.108880 12 H 2.126866 3.443538 3.929286 3.543135 2.193473 13 H 3.188219 3.670593 3.307868 2.174255 1.111800 14 H 3.669833 3.187722 2.124172 1.111809 2.174272 15 C 3.371498 3.369427 4.022485 4.753807 4.754910 16 C 3.437871 3.137515 2.959605 3.185315 3.496728 17 C 3.137725 3.435763 3.546593 3.496022 3.185915 18 H 4.442841 4.440974 5.052022 5.766447 5.767478 19 H 4.050510 3.486940 2.887213 2.959787 3.638776 20 H 3.485659 4.047956 4.070788 3.638213 2.959885 21 H 2.925555 2.923077 3.875511 4.820314 4.821586 22 O 3.066724 3.578523 4.154469 4.451011 4.027050 23 O 3.581666 3.066628 3.260927 4.026122 4.451984 6 7 8 9 10 6 C 0.000000 7 H 2.127662 0.000000 8 H 3.391005 2.453718 0.000000 9 H 3.929281 4.302276 2.490027 0.000000 10 H 3.326285 4.791198 4.165709 2.497489 0.000000 11 H 2.139356 4.165324 4.790428 4.205362 2.282399 12 H 1.088640 2.490042 4.302282 5.016604 4.206072 13 H 2.124239 4.101254 4.730028 4.208077 2.876814 14 H 3.307234 4.729150 4.100780 2.521415 1.764908 15 C 4.025721 3.370848 3.367252 4.497729 4.824612 16 C 3.549168 4.085703 3.657537 3.362445 2.845240 17 C 2.961390 3.658243 4.082890 4.248728 3.341720 18 H 5.055070 4.341367 4.338037 5.430819 5.725652 19 H 4.073173 4.843446 4.040905 3.029438 2.321864 20 H 2.887497 4.039770 4.840296 4.870739 3.466251 21 H 3.879038 2.688027 2.683397 4.377901 5.118932 22 O 3.263248 3.149544 3.953076 4.881893 4.525905 23 O 4.157799 3.957515 3.148715 3.482769 3.892893 11 12 13 14 15 11 H 0.000000 12 H 2.497776 0.000000 13 H 1.764912 2.521052 0.000000 14 H 2.877501 4.207366 2.262149 0.000000 15 C 4.825272 4.503009 5.813141 5.811579 0.000000 16 C 3.341753 4.252345 4.600928 4.256668 2.288867 17 C 2.845587 3.365864 4.257433 4.600389 2.288867 18 H 5.726225 5.436011 6.837150 6.835687 1.097568 19 H 3.465935 4.873704 4.672111 3.906851 3.258951 20 H 2.322050 3.031260 3.907173 4.672041 3.258955 21 H 5.119796 4.383538 5.796520 5.794556 1.097225 22 O 3.893668 3.487498 5.045306 5.542750 1.457830 23 O 4.526189 4.886560 5.543778 5.043812 1.457830 16 17 18 19 20 16 C 0.000000 17 C 1.345438 0.000000 18 H 2.983855 2.983869 0.000000 19 H 1.067188 2.245581 3.887018 0.000000 20 H 2.245585 1.067192 3.887069 2.901472 0.000000 21 H 3.005032 3.005011 1.867139 3.908154 3.908097 22 O 2.261013 1.404184 2.081850 3.321719 2.064311 23 O 1.404198 2.261027 2.081851 2.064319 3.321736 21 22 23 21 H 0.000000 22 O 2.083421 0.000000 23 O 2.083435 2.334153 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): 1.8061746 0.9311473 0.8816062 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 371.6022900430 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000378 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517802399352E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.55D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-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 0.001252459 -0.000005858 0.000589323 2 6 0.001258007 0.000007604 0.000592631 3 6 0.002138084 0.000029464 0.001272938 4 6 0.001304684 0.000003589 0.000637072 5 6 0.001298810 -0.000003260 0.000633720 6 6 0.002127588 -0.000028195 0.001265728 7 1 0.000099363 0.000001103 0.000045822 8 1 0.000100167 -0.000000917 0.000046329 9 1 0.000264868 -0.000006150 0.000169452 10 1 0.000008854 -0.000010817 0.000091745 11 1 0.000008187 0.000010901 0.000091493 12 1 0.000263222 0.000006130 0.000168385 13 1 0.000105961 -0.000003622 -0.000049338 14 1 0.000106787 0.000003505 -0.000048957 15 6 -0.000470209 -0.000001813 0.000296954 16 6 -0.002534911 -0.000001197 -0.001662041 17 6 -0.002534188 0.000001476 -0.001661218 18 1 -0.000048372 -0.000000682 0.000200275 19 1 -0.000251375 -0.000001323 -0.000175409 20 1 -0.000251411 0.000001433 -0.000175384 21 1 0.000126613 0.000000350 -0.000045257 22 8 -0.002184217 0.000012316 -0.001139669 23 8 -0.002188972 -0.000014038 -0.001144592 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534911 RMS 0.000865886 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003865707 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.18849 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695596 -0.735080 1.463418 2 6 0 0.692741 0.726943 1.467137 3 6 0 1.359619 1.420418 0.531984 4 6 0 2.202691 0.775601 -0.528545 5 6 0 2.205156 -0.767713 -0.532900 6 6 0 1.365025 -1.421186 0.524661 7 1 0 0.110505 -1.233959 2.232835 8 1 0 0.105615 1.219632 2.238985 9 1 0 1.335514 2.508312 0.499215 10 1 0 1.882638 1.146936 -1.523284 11 1 0 1.885343 -1.134471 -1.529423 12 1 0 1.345251 -2.508986 0.486431 13 1 0 3.250290 -1.126184 -0.410225 14 1 0 3.246563 1.136725 -0.402864 15 6 0 -2.412610 -0.002607 0.353193 16 6 0 -0.922403 0.675032 -1.246596 17 6 0 -0.920969 -0.670384 -1.249403 18 1 0 -3.486321 -0.003252 0.125850 19 1 0 -0.423112 1.454632 -1.777438 20 1 0 -0.419952 -1.446700 -1.783431 21 1 0 -2.135420 -0.004568 1.414910 22 8 0 -1.809585 -1.167709 -0.282664 23 8 0 -1.812031 1.166430 -0.277740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462030 0.000000 3 C 2.440219 1.341695 0.000000 4 C 2.919145 2.503011 1.500427 0.000000 5 C 2.503023 2.919169 2.576204 1.543322 0.000000 6 C 1.341693 2.440222 2.841618 2.576199 1.500427 7 H 1.087757 2.184131 3.391003 4.005096 3.500606 8 H 2.184143 1.087753 2.127603 3.500587 4.005116 9 H 3.443658 2.126807 1.088655 2.193303 3.543146 10 H 3.724439 3.245747 2.138333 1.108977 2.179624 11 H 3.245321 3.723779 3.324641 2.179642 1.108985 12 H 2.126805 3.443659 3.929694 3.543147 2.193286 13 H 3.192173 3.674184 3.308712 2.174454 1.111691 14 H 3.673431 3.191682 2.124849 1.111699 2.174471 15 C 3.380837 3.378804 4.035675 4.762780 4.763854 16 C 3.456951 3.158439 2.987737 3.208103 3.517456 17 C 3.158618 3.454877 3.570136 3.516783 3.208661 18 H 4.451190 4.449359 5.067042 5.779248 5.780247 19 H 4.068107 3.507411 2.917658 2.985910 3.659984 20 H 3.506120 4.065587 4.092479 3.659456 2.985974 21 H 2.924150 2.921700 3.876267 4.817145 4.818397 22 O 3.084137 3.593487 4.172039 4.464894 4.042371 23 O 3.596605 3.084093 3.283219 4.041491 4.465849 6 7 8 9 10 6 C 0.000000 7 H 2.127612 0.000000 8 H 3.391008 2.453604 0.000000 9 H 3.929691 4.302404 2.490009 0.000000 10 H 3.325245 4.787228 4.161462 2.498639 0.000000 11 H 2.138269 4.161074 4.786452 4.205657 2.281417 12 H 1.088652 2.490024 4.302411 5.017324 4.206365 13 H 2.124915 4.105562 4.733936 4.207495 2.876882 14 H 3.308080 4.733066 4.105094 2.519347 1.765146 15 C 4.038848 3.378667 3.375135 4.513809 4.826154 16 C 3.572647 4.100925 3.674600 3.392192 2.857885 17 C 2.989444 3.675261 4.098156 4.272411 3.352294 18 H 5.070024 4.346399 4.343131 5.449537 5.733088 19 H 4.094804 4.857526 4.057885 3.063684 2.340033 20 H 2.917890 4.056727 4.854418 4.892265 3.478008 21 H 3.879750 2.687859 2.683283 4.381832 5.109181 22 O 3.285449 3.165260 3.965615 4.900625 4.530920 23 O 4.175319 3.970013 3.164506 3.508753 3.899018 11 12 13 14 15 11 H 0.000000 12 H 2.498932 0.000000 13 H 1.765149 2.518989 0.000000 14 H 2.877566 4.206785 2.262924 0.000000 15 C 4.826775 4.518984 5.823544 5.822022 0.000000 16 C 3.352272 4.275934 4.621175 4.278473 2.288937 17 C 2.858177 3.395487 4.279179 4.620671 2.288937 18 H 5.733617 5.454614 6.850568 6.849147 1.097516 19 H 3.477633 4.895149 4.692948 3.931544 3.259023 20 H 2.340170 3.065399 3.931806 4.692908 3.259026 21 H 5.110020 4.387397 5.796121 5.794187 1.097306 22 O 3.899745 3.513335 5.061653 5.557833 1.457881 23 O 4.531162 4.905209 5.558842 5.060229 1.457881 16 17 18 19 20 16 C 0.000000 17 C 1.345419 0.000000 18 H 2.986193 2.986204 0.000000 19 H 1.067174 2.245523 3.889882 0.000000 20 H 2.245527 1.067178 3.889924 2.901339 0.000000 21 H 3.002812 3.002793 1.867247 3.905425 3.905375 22 O 2.260963 1.404121 2.081895 3.321646 2.064272 23 O 1.404134 2.260975 2.081895 2.064280 3.321662 21 22 23 21 H 0.000000 22 O 2.083463 0.000000 23 O 2.083478 2.334146 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): 1.8020353 0.9230964 0.8753315 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 371.0727149259 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000395 0.000000 0.000256 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523005570200E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.76D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-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 0.001214744 -0.000002930 0.000583562 2 6 0.001219518 0.000004612 0.000586394 3 6 0.001861130 0.000019490 0.001083253 4 6 0.001208587 0.000002564 0.000589519 5 6 0.001203298 -0.000002298 0.000586449 6 6 0.001851850 -0.000018366 0.001076998 7 1 0.000099848 0.000001035 0.000047992 8 1 0.000100524 -0.000000859 0.000048412 9 1 0.000220458 -0.000004871 0.000138155 10 1 0.000022649 -0.000008436 0.000079606 11 1 0.000022028 0.000008582 0.000079366 12 1 0.000219013 0.000004850 0.000137228 13 1 0.000098212 -0.000003086 -0.000030505 14 1 0.000098946 0.000002913 -0.000030133 15 6 -0.000444930 -0.000001586 0.000246542 16 6 -0.002271098 -0.000001039 -0.001460534 17 6 -0.002270414 0.000001159 -0.001459795 18 1 -0.000039746 -0.000000593 0.000181953 19 1 -0.000225553 -0.000001411 -0.000154700 20 1 -0.000225550 0.000001495 -0.000154648 21 1 0.000113422 0.000000316 -0.000049246 22 8 -0.002036582 0.000012574 -0.001061014 23 8 -0.002040355 -0.000014115 -0.001064852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271098 RMS 0.000782738 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004070698 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.44636 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703045 -0.735077 1.467051 2 6 0 0.700218 0.726949 1.470787 3 6 0 1.370515 1.420500 0.538253 4 6 0 2.209948 0.775584 -0.524980 5 6 0 2.212381 -0.767695 -0.529353 6 6 0 1.375866 -1.421261 0.530894 7 1 0 0.117918 -1.233891 2.236486 8 1 0 0.113075 1.219577 2.242664 9 1 0 1.350541 2.508575 0.508489 10 1 0 1.884513 1.146506 -1.518230 11 1 0 1.887173 -1.134028 -1.524388 12 1 0 1.360180 -2.509239 0.495639 13 1 0 3.257886 -1.126536 -0.411879 14 1 0 3.254210 1.137063 -0.404489 15 6 0 -2.415327 -0.002616 0.354580 16 6 0 -0.935859 0.675025 -1.255228 17 6 0 -0.934420 -0.670376 -1.258031 18 1 0 -3.491274 -0.003296 0.138360 19 1 0 -0.438827 1.454565 -1.788253 20 1 0 -0.435666 -1.446628 -1.794244 21 1 0 -2.126990 -0.004551 1.413412 22 8 0 -1.818780 -1.167709 -0.287484 23 8 0 -1.821241 1.166423 -0.282576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462033 0.000000 3 C 2.440223 1.341614 0.000000 4 C 2.919082 2.502945 1.500343 0.000000 5 C 2.502956 2.919103 2.576183 1.543288 0.000000 6 C 1.341613 2.440226 2.841775 2.576178 1.500343 7 H 1.087759 2.184093 3.390985 4.005031 3.500568 8 H 2.184104 1.087756 2.127567 3.500551 4.005049 9 H 3.443743 2.126765 1.088666 2.193147 3.543139 10 H 3.721307 3.242346 2.137379 1.109071 2.179345 11 H 3.241917 3.720641 3.323708 2.179363 1.109078 12 H 2.126762 3.443745 3.929983 3.543139 2.193133 13 H 3.195438 3.677159 3.309428 2.174633 1.111597 14 H 3.676412 3.194953 2.125419 1.111605 2.174649 15 C 3.390920 3.388924 4.048653 4.772043 4.773088 16 C 3.476377 3.179717 3.015239 3.231018 3.538326 17 C 3.179866 3.474335 3.593205 3.537686 3.231532 18 H 4.460184 4.458388 5.081742 5.792289 5.793258 19 H 4.086002 3.528199 2.947458 3.012123 3.681328 20 H 3.526898 4.083515 4.113788 3.680834 3.012151 21 H 2.923294 2.920871 3.876753 4.814043 4.815275 22 O 3.102445 3.609237 4.189542 4.479223 4.058173 23 O 3.612329 3.102447 3.305393 4.057339 4.480159 6 7 8 9 10 6 C 0.000000 7 H 2.127576 0.000000 8 H 3.390991 2.453480 0.000000 9 H 3.929981 4.302485 2.490020 0.000000 10 H 3.324313 4.783831 4.157842 2.499590 0.000000 11 H 2.137317 4.157452 4.783049 4.205844 2.280544 12 H 1.088663 2.490035 4.302492 5.017840 4.206551 13 H 2.125484 4.109106 4.737159 4.207027 2.876958 14 H 3.308797 4.736295 4.108643 2.517644 1.765384 15 C 4.051763 3.387468 3.383996 4.528966 4.828719 16 C 3.595652 4.116609 3.692160 3.420560 2.871578 17 C 3.016869 3.692778 4.113883 4.295041 3.363800 18 H 5.084659 4.352329 4.349120 5.467144 5.741552 19 H 4.116058 4.871990 4.075304 3.096418 2.359178 20 H 2.947636 4.074125 4.868921 4.912917 3.490524 21 H 3.880194 2.688557 2.684034 4.384964 5.100158 22 O 3.307536 3.182075 3.979050 4.918661 4.537037 23 O 4.192771 3.983405 3.181390 3.533746 3.906386 11 12 13 14 15 11 H 0.000000 12 H 2.499888 0.000000 13 H 1.765386 2.517289 0.000000 14 H 2.877641 4.206316 2.263614 0.000000 15 C 4.829299 4.534039 5.834038 5.832555 0.000000 16 C 3.363722 4.298473 4.641590 4.300454 2.288997 17 C 2.871813 3.423735 4.301103 4.641120 2.288996 18 H 5.742037 5.472112 6.864080 6.862700 1.097458 19 H 3.490089 4.915724 4.714041 3.956531 3.259090 20 H 2.359263 3.098026 3.956731 4.714028 3.259091 21 H 5.100970 4.390458 5.795466 5.793561 1.097391 22 O 3.907065 3.538188 5.078356 5.573229 1.457929 23 O 4.537236 4.923164 5.574218 5.077000 1.457929 16 17 18 19 20 16 C 0.000000 17 C 1.345405 0.000000 18 H 2.988705 2.988713 0.000000 19 H 1.067164 2.245468 3.892895 0.000000 20 H 2.245472 1.067168 3.892931 2.901202 0.000000 21 H 3.000376 3.000359 1.867360 3.902509 3.902463 22 O 2.260917 1.404062 2.081932 3.321581 2.064249 23 O 1.404075 2.260927 2.081931 2.064257 3.321595 21 22 23 21 H 0.000000 22 O 2.083501 0.000000 23 O 2.083516 2.334137 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): 1.7980137 0.9150324 0.8689966 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 370.5415361769 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000409 0.000000 0.000263 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527687078405E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.59D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.14D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-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 0.001164598 -0.000000887 0.000569605 2 6 0.001168701 0.000002473 0.000572027 3 6 0.001623836 0.000012974 0.000924377 4 6 0.001113794 0.000001749 0.000541687 5 6 0.001109013 -0.000001524 0.000538872 6 6 0.001615644 -0.000011964 0.000918950 7 1 0.000098346 0.000000969 0.000048754 8 1 0.000098913 -0.000000805 0.000049100 9 1 0.000183922 -0.000003571 0.000112659 10 1 0.000032035 -0.000006513 0.000068940 11 1 0.000031453 0.000006702 0.000068715 12 1 0.000182656 0.000003556 0.000111855 13 1 0.000090720 -0.000002612 -0.000016526 14 1 0.000091375 0.000002402 -0.000016163 15 6 -0.000424527 -0.000001381 0.000197344 16 6 -0.002035397 -0.000000926 -0.001285784 17 6 -0.002034782 0.000000923 -0.001285144 18 1 -0.000032519 -0.000000512 0.000162770 19 1 -0.000202142 -0.000001442 -0.000136347 20 1 -0.000202120 0.000001504 -0.000136285 21 1 0.000099250 0.000000285 -0.000051832 22 8 -0.001884911 0.000012959 -0.000977304 23 8 -0.001887858 -0.000014357 -0.000980271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035397 RMS 0.000707305 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004360704 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 6.70424 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710946 -0.735070 1.470951 2 6 0 0.708145 0.726953 1.474703 3 6 0 1.381090 1.420555 0.544215 4 6 0 2.217363 0.775570 -0.521355 5 6 0 2.219764 -0.767680 -0.525747 6 6 0 1.386387 -1.421310 0.536821 7 1 0 0.125968 -1.233818 2.240544 8 1 0 0.121168 1.219517 2.246749 9 1 0 1.364506 2.508763 0.516917 10 1 0 1.887252 1.146129 -1.513289 11 1 0 1.889865 -1.133634 -1.519468 12 1 0 1.374048 -2.509418 0.504003 13 1 0 3.265564 -1.126851 -0.412752 14 1 0 3.261938 1.137359 -0.405331 15 6 0 -2.418219 -0.002625 0.355787 16 6 0 -0.949258 0.675020 -1.263679 17 6 0 -0.947815 -0.670371 -1.266478 18 1 0 -3.496277 -0.003337 0.150678 19 1 0 -0.454471 1.454497 -1.798866 20 1 0 -0.451307 -1.446556 -1.804854 21 1 0 -2.118785 -0.004534 1.411625 22 8 0 -1.828197 -1.167706 -0.292401 23 8 0 -1.830672 1.166413 -0.287506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462031 0.000000 3 C 2.440216 1.341546 0.000000 4 C 2.919009 2.502869 1.500266 0.000000 5 C 2.502878 2.919027 2.576153 1.543258 0.000000 6 C 1.341545 2.440218 2.841879 2.576148 1.500267 7 H 1.087760 2.184048 3.390952 4.004955 3.500519 8 H 2.184059 1.087757 2.127543 3.500503 4.004971 9 H 3.443803 2.126737 1.088677 2.193019 3.543119 10 H 3.718642 3.239460 2.136547 1.109153 2.179098 11 H 3.239029 3.717971 3.322878 2.179115 1.109161 12 H 2.126735 3.443804 3.930185 3.543119 2.193006 13 H 3.198109 3.679601 3.310031 2.174793 1.111517 14 H 3.678856 3.197627 2.125894 1.111525 2.174810 15 C 3.401727 3.399766 4.061489 4.781589 4.782604 16 C 3.496117 3.201315 3.042174 3.254020 3.559302 17 C 3.201436 3.494108 3.615851 3.558695 3.254491 18 H 4.469819 4.468056 5.096179 5.805515 5.806453 19 H 4.104157 3.549261 2.976653 3.038367 3.702761 20 H 3.547949 4.101702 4.134746 3.702299 3.038356 21 H 2.923112 2.920716 3.877164 4.811149 4.812360 22 O 3.121511 3.625661 4.206963 4.493918 4.074366 23 O 3.628723 3.121554 3.327425 4.073577 4.494831 6 7 8 9 10 6 C 0.000000 7 H 2.127553 0.000000 8 H 3.390958 2.453347 0.000000 9 H 3.930184 4.302532 2.490053 0.000000 10 H 3.323486 4.780956 4.154795 2.500354 0.000000 11 H 2.136487 4.154403 4.780167 4.205939 2.279773 12 H 1.088674 2.490067 4.302538 5.018207 4.206647 13 H 2.125959 4.111993 4.739790 4.206661 2.877041 14 H 3.309400 4.738928 4.111534 2.516255 1.765619 15 C 4.064537 3.397210 3.393796 4.543351 4.832201 16 C 3.618236 4.132718 3.710174 3.447700 2.886181 17 C 3.043731 3.710753 4.130032 4.316737 3.376122 18 H 5.099035 4.359161 4.356006 5.483793 5.750865 19 H 4.136962 4.886797 4.093113 3.127779 2.379141 20 H 2.976776 4.091913 4.883765 4.932783 3.503696 21 H 3.880562 2.690198 2.685726 4.387536 5.091903 22 O 3.329485 3.199835 3.993261 4.936068 4.544113 23 O 4.210141 3.997573 3.199210 3.557831 3.914833 11 12 13 14 15 11 H 0.000000 12 H 2.500657 0.000000 13 H 1.765620 2.515902 0.000000 14 H 2.877723 4.205948 2.264225 0.000000 15 C 4.832738 4.548326 5.844650 5.843205 0.000000 16 C 3.375985 4.320081 4.662139 4.322579 2.289044 17 C 2.886356 3.450760 4.323169 4.661704 2.289042 18 H 5.751303 5.488656 6.877661 6.876321 1.097396 19 H 3.503198 4.935516 4.735328 3.981735 3.259148 20 H 2.379171 3.129284 3.981870 4.735342 3.259149 21 H 5.092686 4.392961 5.794753 5.792877 1.097478 22 O 3.915462 3.562138 5.095346 5.588877 1.457973 23 O 4.544265 4.940491 5.589845 5.094055 1.457974 16 17 18 19 20 16 C 0.000000 17 C 1.345395 0.000000 18 H 2.991301 2.991307 0.000000 19 H 1.067157 2.245416 3.895971 0.000000 20 H 2.245420 1.067161 3.896001 2.901061 0.000000 21 H 2.997805 2.997789 1.867477 3.899483 3.899441 22 O 2.260874 1.404008 2.081961 3.321522 2.064243 23 O 1.404020 2.260884 2.081961 2.064251 3.321535 21 22 23 21 H 0.000000 22 O 2.083533 0.000000 23 O 2.083548 2.334125 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): 1.7941040 0.9069737 0.8626171 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 370.0095814980 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000420 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531900259645E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.62D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.96D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-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 0.001104554 0.000000418 0.000548272 2 6 0.001108075 0.000001057 0.000550336 3 6 0.001421370 0.000008761 0.000792292 4 6 0.001020987 0.000001161 0.000494250 5 6 0.001016650 -0.000000959 0.000491665 6 6 0.001414153 -0.000007846 0.000787590 7 1 0.000095216 0.000000904 0.000048289 8 1 0.000095690 -0.000000752 0.000048573 9 1 0.000154226 -0.000002471 0.000092233 10 1 0.000037729 -0.000004998 0.000059730 11 1 0.000037179 0.000005217 0.000059521 12 1 0.000153120 0.000002464 0.000091538 13 1 0.000083392 -0.000002193 -0.000006652 14 1 0.000083980 0.000001961 -0.000006296 15 6 -0.000407683 -0.000001197 0.000150649 16 6 -0.001824341 -0.000000840 -0.001133721 17 6 -0.001823824 0.000000740 -0.001133197 18 1 -0.000026743 -0.000000437 0.000143371 19 1 -0.000181041 -0.000001438 -0.000120167 20 1 -0.000181011 0.000001482 -0.000120106 21 1 0.000084750 0.000000253 -0.000052974 22 8 -0.001732083 0.000013226 -0.000891461 23 8 -0.001734342 -0.000014510 -0.000893736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824341 RMS 0.000638536 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004682793 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 6.96213 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719240 -0.735062 1.475087 2 6 0 0.716464 0.726955 1.478854 3 6 0 1.391394 1.420592 0.549914 4 6 0 2.224902 0.775558 -0.517693 5 6 0 2.227271 -0.767666 -0.522104 6 6 0 1.396638 -1.421340 0.542487 7 1 0 0.134571 -1.233741 2.244961 8 1 0 0.129811 1.219453 2.251189 9 1 0 1.377569 2.508898 0.524621 10 1 0 1.890710 1.145799 -1.508461 11 1 0 1.893273 -1.133283 -1.514662 12 1 0 1.387018 -2.509545 0.511647 13 1 0 3.273309 -1.127132 -0.412986 14 1 0 3.269732 1.137618 -0.405532 15 6 0 -2.421315 -0.002634 0.356781 16 6 0 -0.962605 0.675016 -1.271969 17 6 0 -0.961159 -0.670368 -1.274763 18 1 0 -3.501335 -0.003377 0.162632 19 1 0 -0.470039 1.454428 -1.809288 20 1 0 -0.466873 -1.446484 -1.815272 21 1 0 -2.110974 -0.004518 1.409555 22 8 0 -1.837779 -1.167700 -0.297370 23 8 0 -1.840265 1.166401 -0.292487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462024 0.000000 3 C 2.440200 1.341488 0.000000 4 C 2.918932 2.502788 1.500197 0.000000 5 C 2.502797 2.918948 2.576118 1.543231 0.000000 6 C 1.341487 2.440203 2.841946 2.576114 1.500198 7 H 1.087761 2.183998 3.390910 4.004875 3.500466 8 H 2.184008 1.087758 2.127530 3.500451 4.004889 9 H 3.443844 2.126721 1.088688 2.192911 3.543091 10 H 3.716388 3.237026 2.135822 1.109227 2.178881 11 H 3.236592 3.715710 3.322143 2.178898 1.109234 12 H 2.126719 3.443844 3.930326 3.543091 2.192900 13 H 3.200282 3.681596 3.310541 2.174936 1.111448 14 H 3.680851 3.199801 2.126289 1.111457 2.174953 15 C 3.413231 3.411305 4.074263 4.791411 4.792396 16 C 3.516140 3.223196 3.068624 3.277078 3.580354 17 C 3.223291 3.514163 3.638141 3.579782 3.277506 18 H 4.480084 4.478354 5.110428 5.818880 5.819787 19 H 4.122544 3.570558 3.005314 3.064603 3.724248 20 H 3.569236 4.120119 4.155404 3.723819 3.064553 21 H 2.923714 2.921346 3.877693 4.808599 4.809789 22 O 3.141198 3.642643 4.224299 4.508899 4.090863 23 O 3.645675 3.141278 3.349309 4.090117 4.509788 6 7 8 9 10 6 C 0.000000 7 H 2.127539 0.000000 8 H 3.390915 2.453207 0.000000 9 H 3.930325 4.302553 2.490101 0.000000 10 H 3.322755 4.778536 4.152247 2.500955 0.000000 11 H 2.135763 4.151853 4.777740 4.205961 2.279092 12 H 1.088685 2.490116 4.302558 5.018469 4.206671 13 H 2.126353 4.114331 4.741927 4.206382 2.877127 14 H 3.309907 4.741064 4.113875 2.515129 1.765848 15 C 4.077252 3.407844 3.404485 4.557136 4.836485 16 C 3.640465 4.149209 3.728595 3.473798 2.901547 17 C 3.070109 3.729138 4.146562 4.337646 3.389135 18 H 5.113223 4.366887 4.363783 5.499661 5.760842 19 H 4.157568 4.901911 4.111265 3.157957 2.399768 20 H 3.005384 4.110046 4.898913 4.951980 3.517422 21 H 3.881048 2.692836 2.688414 4.389795 5.084439 22 O 3.351291 3.218380 4.008124 4.952929 4.551995 23 O 4.227426 4.012393 3.217810 3.581120 3.924181 11 12 13 14 15 11 H 0.000000 12 H 2.501263 0.000000 13 H 1.765849 2.514777 0.000000 14 H 2.877811 4.205666 2.264765 0.000000 15 C 4.836976 4.562016 5.855406 5.853999 0.000000 16 C 3.388936 4.340903 4.682793 4.344811 2.289077 17 C 2.901659 3.476747 4.345343 4.682394 2.289075 18 H 5.761232 5.504424 6.891295 6.889994 1.097332 19 H 3.516859 4.954642 4.756760 4.007092 3.259196 20 H 2.399740 3.159360 4.007162 4.756801 3.259197 21 H 5.085189 4.395151 5.794171 5.792323 1.097564 22 O 3.924759 3.585299 5.112556 5.604717 1.458015 23 O 4.552094 4.957274 5.605662 5.111328 1.458016 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 2.993901 2.993906 0.000000 19 H 1.067153 2.245367 3.899027 0.000000 20 H 2.245371 1.067157 3.899053 2.900919 0.000000 21 H 2.995177 2.995162 1.867598 3.896426 3.896388 22 O 2.260835 1.403959 2.081986 3.321470 2.064251 23 O 1.403970 2.260844 2.081986 2.064258 3.321482 21 22 23 21 H 0.000000 22 O 2.083559 0.000000 23 O 2.083574 2.334107 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): 1.7903007 0.8989352 0.8562063 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 369.4775233820 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000426 0.000000 0.000267 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535690534332E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.51D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.56D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.80D-08 Max=7.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-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 0.001037241 0.000001162 0.000520855 2 6 0.001040251 0.000000195 0.000522613 3 6 0.001248713 0.000006052 0.000682849 4 6 0.000930952 0.000000773 0.000447909 5 6 0.000926992 -0.000000590 0.000445524 6 6 0.001242379 -0.000005214 0.000678781 7 1 0.000090822 0.000000839 0.000046821 8 1 0.000091218 -0.000000700 0.000047050 9 1 0.000130283 -0.000001643 0.000076075 10 1 0.000040468 -0.000003831 0.000051862 11 1 0.000039942 0.000004069 0.000051672 12 1 0.000129321 0.000001645 0.000075477 13 1 0.000076223 -0.000001827 -0.000000099 14 1 0.000076757 0.000001585 0.000000255 15 6 -0.000393044 -0.000001037 0.000107646 16 6 -0.001634876 -0.000000755 -0.001000861 17 6 -0.001634462 0.000000580 -0.001000440 18 1 -0.000022337 -0.000000369 0.000124345 19 1 -0.000162078 -0.000001411 -0.000105925 20 1 -0.000162055 0.000001438 -0.000105874 21 1 0.000070505 0.000000221 -0.000052741 22 8 -0.001580762 0.000013236 -0.000806040 23 8 -0.001582454 -0.000014418 -0.000807757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634876 RMS 0.000575604 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004987527 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.22003 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727871 -0.735052 1.479426 2 6 0 0.725118 0.726956 1.483207 3 6 0 1.401482 1.420616 0.555399 4 6 0 2.232533 0.775547 -0.514014 5 6 0 2.234869 -0.767653 -0.518444 6 6 0 1.406675 -1.421357 0.547940 7 1 0 0.143644 -1.233660 2.249681 8 1 0 0.138920 1.219387 2.255930 9 1 0 1.389901 2.508996 0.531732 10 1 0 1.894741 1.145510 -1.503738 11 1 0 1.897250 -1.132969 -1.509961 12 1 0 1.399259 -2.509635 0.518700 13 1 0 3.281103 -1.127384 -0.412725 14 1 0 3.277576 1.137845 -0.405234 15 6 0 -2.424642 -0.002642 0.357538 16 6 0 -0.975909 0.675014 -1.280116 17 6 0 -0.974460 -0.670367 -1.282908 18 1 0 -3.506462 -0.003415 0.174070 19 1 0 -0.485540 1.454358 -1.819535 20 1 0 -0.482371 -1.446411 -1.825516 21 1 0 -2.103705 -0.004502 1.407219 22 8 0 -1.847475 -1.167692 -0.302354 23 8 0 -1.849971 1.166385 -0.297481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462015 0.000000 3 C 2.440181 1.341439 0.000000 4 C 2.918855 2.502708 1.500135 0.000000 5 C 2.502716 2.918871 2.576082 1.543208 0.000000 6 C 1.341438 2.440183 2.841988 2.576077 1.500136 7 H 1.087761 2.183944 3.390860 4.004794 3.500414 8 H 2.183953 1.087759 2.127525 3.500400 4.004807 9 H 3.443872 2.126713 1.088698 2.192820 3.543059 10 H 3.714480 3.234972 2.135189 1.109293 2.178689 11 H 3.234535 3.713794 3.321490 2.178705 1.109300 12 H 2.126711 3.443872 3.930423 3.543058 2.192809 13 H 3.202054 3.683231 3.310974 2.175064 1.111390 14 H 3.682482 3.201574 2.126618 1.111399 2.175081 15 C 3.425404 3.423512 4.087058 4.801506 4.802461 16 C 3.536413 3.245326 3.094677 3.300169 3.601461 17 C 3.245397 3.534468 3.660148 3.600925 3.300554 18 H 4.490971 4.489271 5.124567 5.832349 5.833225 19 H 4.141138 3.592062 3.033530 3.090808 3.745771 20 H 3.590732 4.138744 4.175824 3.745376 3.090719 21 H 2.925191 2.922849 3.878518 4.806514 4.807682 22 O 3.161380 3.660076 4.241557 4.524096 4.107586 23 O 3.663076 3.161492 3.371051 4.106882 4.524958 6 7 8 9 10 6 C 0.000000 7 H 2.127534 0.000000 8 H 3.390865 2.453060 0.000000 9 H 3.930423 4.302555 2.490162 0.000000 10 H 3.322108 4.776499 4.150117 2.501418 0.000000 11 H 2.135131 4.149720 4.775692 4.205927 2.278489 12 H 1.088696 2.490176 4.302560 5.018657 4.206643 13 H 2.126682 4.116230 4.743666 4.206175 2.877214 14 H 3.310336 4.742798 4.115775 2.514215 1.766070 15 C 4.089987 3.419313 3.416006 4.570494 4.841453 16 C 3.662413 4.166041 3.747374 3.499048 2.917533 17 C 3.096093 3.747884 4.163431 4.357920 3.402717 18 H 5.127305 4.375492 4.372436 5.514934 5.771313 19 H 4.177937 4.917299 4.129719 3.187162 2.420920 20 H 3.033549 4.128485 4.914335 4.970641 3.531609 21 H 3.881831 2.696507 2.692134 4.391974 5.077772 22 O 3.372957 3.237559 4.023522 4.969340 4.560527 23 O 4.244631 4.027747 3.237036 3.603743 3.934254 11 12 13 14 15 11 H 0.000000 12 H 2.501733 0.000000 13 H 1.766071 2.513863 0.000000 14 H 2.877902 4.205453 2.265244 0.000000 15 C 4.841894 4.575282 5.866334 5.864965 0.000000 16 C 3.402451 4.361094 4.703525 4.367123 2.289095 17 C 2.917579 3.501890 4.367596 4.703163 2.289093 18 H 5.771651 5.519602 6.904974 6.903712 1.097267 19 H 3.530976 4.973233 4.778296 4.032552 3.259235 20 H 2.420830 3.188467 4.032554 4.778366 3.259235 21 H 5.078486 4.397262 5.793895 5.792075 1.097649 22 O 3.934779 3.607800 5.129924 5.620697 1.458053 23 O 4.560570 4.973607 5.621617 5.128758 1.458054 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.996435 2.996439 0.000000 19 H 1.067151 2.245321 3.901991 0.000000 20 H 2.245325 1.067155 3.902013 2.900777 0.000000 21 H 2.992563 2.992549 1.867721 3.893414 3.893379 22 O 2.260799 1.403914 2.082008 3.321423 2.064272 23 O 1.403924 2.260806 2.082008 2.064279 3.321435 21 22 23 21 H 0.000000 22 O 2.083579 0.000000 23 O 2.083593 2.334084 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): 1.7865991 0.8909283 0.8497748 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 368.9458840032 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539097014577E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.65D-08 Max=7.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-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 0.000965176 0.000001507 0.000488893 2 6 0.000967736 -0.000000267 0.000490377 3 6 0.001101017 0.000004298 0.000592022 4 6 0.000844472 0.000000550 0.000403326 5 6 0.000840835 -0.000000374 0.000401112 6 6 0.001095479 -0.000003531 0.000588519 7 1 0.000085514 0.000000773 0.000044586 8 1 0.000085840 -0.000000647 0.000044770 9 1 0.000111023 -0.000001074 0.000063381 10 1 0.000040969 -0.000002949 0.000045173 11 1 0.000040457 0.000003198 0.000045003 12 1 0.000110191 0.000001084 0.000062868 13 1 0.000069259 -0.000001512 0.000003897 14 1 0.000069748 0.000001268 0.000004253 15 6 -0.000379363 -0.000000894 0.000069244 16 6 -0.001464285 -0.000000667 -0.000884236 17 6 -0.001463980 0.000000434 -0.000883919 18 1 -0.000019131 -0.000000308 0.000106222 19 1 -0.000145054 -0.000001368 -0.000093380 20 1 -0.000145038 0.000001384 -0.000093340 21 1 0.000057017 0.000000192 -0.000051302 22 8 -0.001433334 0.000012925 -0.000723099 23 8 -0.001434548 -0.000014021 -0.000724371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464285 RMS 0.000517873 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005240250 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.47792 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736785 -0.735041 1.483934 2 6 0 0.734055 0.726956 1.487728 3 6 0 1.411408 1.420632 0.560715 4 6 0 2.240229 0.775537 -0.510333 5 6 0 2.242532 -0.767642 -0.514784 6 6 0 1.416552 -1.421366 0.553225 7 1 0 0.153109 -1.233577 2.254653 8 1 0 0.148419 1.219318 2.260922 9 1 0 1.401665 2.509068 0.538375 10 1 0 1.899209 1.145256 -1.499109 11 1 0 1.901659 -1.132687 -1.505354 12 1 0 1.410934 -2.509699 0.525288 13 1 0 3.288932 -1.127613 -0.412099 14 1 0 3.285456 1.138044 -0.404566 15 6 0 -2.428222 -0.002651 0.358041 16 6 0 -0.989178 0.675012 -1.288141 17 6 0 -0.987727 -0.670367 -1.290930 18 1 0 -3.511675 -0.003450 0.184875 19 1 0 -0.500987 1.454289 -1.829630 20 1 0 -0.497817 -1.446340 -1.835609 21 1 0 -2.097098 -0.004488 1.404638 22 8 0 -1.857242 -1.167681 -0.307323 23 8 0 -1.859744 1.166367 -0.302457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462004 0.000000 3 C 2.440159 1.341397 0.000000 4 C 2.918783 2.502633 1.500079 0.000000 5 C 2.502640 2.918797 2.576045 1.543187 0.000000 6 C 1.341396 2.440161 2.842012 2.576041 1.500080 7 H 1.087761 2.183887 3.390806 4.004717 3.500366 8 H 2.183896 1.087758 2.127527 3.500352 4.004729 9 H 3.443892 2.126711 1.088709 2.192740 3.543026 10 H 3.712855 3.233227 2.134633 1.109353 2.178519 11 H 3.232785 3.712158 3.320908 2.178535 1.109361 12 H 2.126709 3.443892 3.930491 3.543024 2.192731 13 H 3.203515 3.684584 3.311346 2.175180 1.111340 14 H 3.683830 3.203032 2.126894 1.111349 2.175196 15 C 3.438213 3.436353 4.099948 4.811870 4.812793 16 C 3.556908 3.267672 3.120422 3.323276 3.622607 17 C 3.267720 3.554994 3.681944 3.622109 3.323618 18 H 4.502466 4.500794 5.138678 5.845899 5.846743 19 H 4.159922 3.613753 3.061395 3.116972 3.767319 20 H 3.612417 4.157559 4.196074 3.766960 3.116845 21 H 2.927609 2.925294 3.879793 4.804994 4.806139 22 O 3.181942 3.677863 4.258747 4.539447 4.124465 23 O 3.680831 3.182081 3.392662 4.123802 4.540280 6 7 8 9 10 6 C 0.000000 7 H 2.127536 0.000000 8 H 3.390811 2.452907 0.000000 9 H 3.930490 4.302545 2.490230 0.000000 10 H 3.321533 4.774771 4.148322 2.501774 0.000000 11 H 2.134576 4.147922 4.773951 4.205854 2.277954 12 H 1.088706 2.490244 4.302550 5.018793 4.206578 13 H 2.126958 4.117788 4.745097 4.206023 2.877300 14 H 3.310702 4.744220 4.117333 2.513467 1.766284 15 C 4.102821 3.431558 3.428300 4.583589 4.846994 16 C 3.684150 4.183171 3.766462 3.523642 2.934010 17 C 3.121772 3.766944 4.180596 4.377711 3.416756 18 H 5.141360 4.384956 4.381943 5.529794 5.782127 19 H 4.198136 4.932933 4.148440 3.215601 2.442475 20 H 3.061365 4.147193 4.930001 4.988896 3.546172 21 H 3.883064 2.701226 2.696900 4.394283 5.071896 22 O 3.394499 3.257234 4.039346 4.985395 4.569568 23 O 4.261769 4.043529 3.256752 3.625828 3.944889 11 12 13 14 15 11 H 0.000000 12 H 2.502096 0.000000 13 H 1.766284 2.513113 0.000000 14 H 2.877994 4.205293 2.265672 0.000000 15 C 4.847381 4.588288 5.877458 5.876127 0.000000 16 C 3.416416 4.380805 4.724313 4.389488 2.289102 17 C 2.933986 3.526382 4.389901 4.723990 2.289099 18 H 5.782408 5.534370 6.918698 6.917473 1.097204 19 H 3.545463 4.991421 4.799906 4.058075 3.259265 20 H 2.442321 3.216815 4.058009 4.800008 3.259264 21 H 5.072568 4.399504 5.794072 5.792278 1.097730 22 O 3.945357 3.629770 5.147396 5.636769 1.458089 23 O 4.569548 4.989586 5.637662 5.146291 1.458090 16 17 18 19 20 16 C 0.000000 17 C 1.345382 0.000000 18 H 2.998845 2.998848 0.000000 19 H 1.067152 2.245278 3.904801 0.000000 20 H 2.245282 1.067156 3.904821 2.900637 0.000000 21 H 2.990027 2.990014 1.867846 3.890512 3.890480 22 O 2.260764 1.403873 2.082028 3.321381 2.064303 23 O 1.403883 2.260771 2.082028 2.064310 3.321392 21 22 23 21 H 0.000000 22 O 2.083592 0.000000 23 O 2.083606 2.334055 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): 1.7829950 0.8829616 0.8433314 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 368.4150665997 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542153935922E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.50D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.48D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-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 0.000890676 0.000001598 0.000453960 2 6 0.000892831 -0.000000471 0.000455199 3 6 0.000973785 0.000003152 0.000516124 4 6 0.000762259 0.000000448 0.000361068 5 6 0.000758886 -0.000000276 0.000358994 6 6 0.000968974 -0.000002447 0.000513122 7 1 0.000079612 0.000000707 0.000041816 8 1 0.000079876 -0.000000592 0.000041959 9 1 0.000095461 -0.000000708 0.000053401 10 1 0.000039882 -0.000002292 0.000039484 11 1 0.000039379 0.000002546 0.000039334 12 1 0.000094746 0.000000726 0.000052966 13 1 0.000062566 -0.000001243 0.000006029 14 1 0.000063017 0.000001002 0.000006392 15 6 -0.000365555 -0.000000767 0.000036096 16 6 -0.001310230 -0.000000575 -0.000781361 17 6 -0.001310030 0.000000298 -0.000781143 18 1 -0.000016889 -0.000000254 0.000089421 19 1 -0.000129754 -0.000001322 -0.000082305 20 1 -0.000129752 0.000001328 -0.000082276 21 1 0.000044672 0.000000161 -0.000048890 22 8 -0.001291795 0.000012308 -0.000644235 23 8 -0.001292616 -0.000013326 -0.000645154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310230 RMS 0.000464861 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005425323 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.73583 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745937 -0.735029 1.488583 2 6 0 0.743228 0.726956 1.492389 3 6 0 1.421221 1.420641 0.565903 4 6 0 2.247970 0.775529 -0.506664 5 6 0 2.250238 -0.767632 -0.511136 6 6 0 1.426316 -1.421369 0.558384 7 1 0 0.162899 -1.233492 2.259830 8 1 0 0.158238 1.219247 2.266115 9 1 0 1.413005 2.509123 0.544663 10 1 0 1.903999 1.145032 -1.494561 11 1 0 1.906385 -1.132432 -1.500829 12 1 0 1.422190 -2.509746 0.531524 13 1 0 3.296785 -1.127821 -0.411221 14 1 0 3.293360 1.138221 -0.403640 15 6 0 -2.432072 -0.002658 0.358279 16 6 0 -1.002424 0.675010 -1.296060 17 6 0 -1.000971 -0.670369 -1.298847 18 1 0 -3.516991 -0.003483 0.194959 19 1 0 -0.516396 1.454220 -1.839594 20 1 0 -0.513225 -1.446271 -1.845571 21 1 0 -2.091241 -0.004475 1.401837 22 8 0 -1.867042 -1.167669 -0.312252 23 8 0 -1.869550 1.166348 -0.307393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461992 0.000000 3 C 2.440136 1.341361 0.000000 4 C 2.918715 2.502563 1.500029 0.000000 5 C 2.502570 2.918729 2.576009 1.543169 0.000000 6 C 1.341360 2.440138 2.842025 2.576005 1.500031 7 H 1.087760 2.183828 3.390750 4.004645 3.500323 8 H 2.183836 1.087757 2.127535 3.500310 4.004656 9 H 3.443906 2.126712 1.088719 2.192670 3.542991 10 H 3.711453 3.231725 2.134139 1.109409 2.178368 11 H 3.231276 3.710742 3.320384 2.178384 1.109417 12 H 2.126711 3.443906 3.930538 3.542990 2.192662 13 H 3.204741 3.685726 3.311672 2.175284 1.111296 14 H 3.684961 3.204254 2.127130 1.111305 2.175301 15 C 3.451622 3.449793 4.112998 4.822499 4.823390 16 C 3.577599 3.290204 3.145938 3.346388 3.643779 17 C 3.290233 3.575715 3.703597 3.643322 3.346686 18 H 4.514552 4.512907 5.152831 5.859515 5.860326 19 H 4.178882 3.635612 3.088997 3.143095 3.788890 20 H 3.634273 4.176550 4.216216 3.788571 3.142928 21 H 2.931009 2.928721 3.881640 4.804117 4.805238 22 O 3.202787 3.695922 4.275884 4.554903 4.141446 23 O 3.698856 3.202950 3.414159 4.140824 4.555704 6 7 8 9 10 6 C 0.000000 7 H 2.127543 0.000000 8 H 3.390755 2.452751 0.000000 9 H 3.930538 4.302526 2.490305 0.000000 10 H 3.321020 4.773286 4.146790 2.502049 0.000000 11 H 2.134082 4.146385 4.772449 4.205755 2.277474 12 H 1.088717 2.490317 4.302530 5.018894 4.206490 13 H 2.127195 4.119092 4.746296 4.205912 2.877384 14 H 3.311018 4.745407 4.118634 2.512845 1.766488 15 C 4.115815 3.444520 3.441307 4.596563 4.853011 16 C 3.705744 4.200561 3.785818 3.547748 2.950867 17 C 3.147225 3.786275 4.198019 4.397154 3.431156 18 H 5.155459 4.395248 4.392274 5.544397 5.793159 19 H 4.218227 4.948789 4.167396 3.243468 2.464336 20 H 3.088922 4.166142 4.945889 5.006867 3.561044 21 H 3.884869 2.706987 2.702708 4.396892 5.066797 22 O 3.415930 3.277286 4.055503 5.001180 4.578994 23 O 4.278852 4.059644 3.276838 3.647493 3.955944 11 12 13 14 15 11 H 0.000000 12 H 2.502378 0.000000 13 H 1.766487 2.512487 0.000000 14 H 2.878087 4.205172 2.266057 0.000000 15 C 4.853336 4.601178 5.888796 5.887503 0.000000 16 C 3.430735 4.400169 4.745138 4.411886 2.289097 17 C 2.950765 3.550391 4.412238 4.744857 2.289094 18 H 5.793378 5.548887 6.932469 6.931284 1.097144 19 H 3.560252 5.009326 4.821569 4.083633 3.259287 20 H 2.464113 3.244595 4.083497 4.821707 3.259286 21 H 5.067422 4.402048 5.794817 5.793051 1.097808 22 O 3.956350 3.651326 5.164929 5.652896 1.458122 23 O 4.578904 5.005297 5.653760 5.163884 1.458124 16 17 18 19 20 16 C 0.000000 17 C 1.345383 0.000000 18 H 3.001090 3.001091 0.000000 19 H 1.067155 2.245239 3.907413 0.000000 20 H 2.245242 1.067159 3.907430 2.900499 0.000000 21 H 2.987619 2.987607 1.867972 3.887776 3.887746 22 O 2.260732 1.403836 2.082048 3.321343 2.064342 23 O 1.403846 2.260738 2.082048 2.064349 3.321353 21 22 23 21 H 0.000000 22 O 2.083599 0.000000 23 O 2.083612 2.334023 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): 1.7794844 0.8750420 0.8368831 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 367.8853954564 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544891790427E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.37D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-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 0.000815739 0.000001538 0.000417506 2 6 0.000817526 -0.000000517 0.000418514 3 6 0.000863092 0.000002390 0.000451965 4 6 0.000684879 0.000000422 0.000321565 5 6 0.000681724 -0.000000249 0.000319599 6 6 0.000858940 -0.000001739 0.000449411 7 1 0.000073394 0.000000640 0.000038719 8 1 0.000073599 -0.000000536 0.000038825 9 1 0.000082740 -0.000000489 0.000045482 10 1 0.000037768 -0.000001804 0.000034620 11 1 0.000037265 0.000002061 0.000034490 12 1 0.000082130 0.000000509 0.000045117 13 1 0.000056201 -0.000001018 0.000006893 14 1 0.000056626 0.000000781 0.000007270 15 6 -0.000350769 -0.000000659 0.000008530 16 6 -0.001170719 -0.000000483 -0.000690186 17 6 -0.001170623 0.000000171 -0.000690052 18 1 -0.000015354 -0.000000208 0.000074244 19 1 -0.000115975 -0.000001276 -0.000072489 20 1 -0.000115985 0.000001274 -0.000072472 21 1 0.000033738 0.000000134 -0.000045768 22 8 -0.001157723 0.000011453 -0.000570576 23 8 -0.001158214 -0.000012396 -0.000571207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170719 RMS 0.000416187 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005540376 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.99373 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755286 -0.735017 1.493345 2 6 0 0.752596 0.726955 1.497162 3 6 0 1.430959 1.420647 0.570997 4 6 0 2.255740 0.775522 -0.503015 5 6 0 2.257970 -0.767623 -0.507510 6 6 0 1.436008 -1.421367 0.563450 7 1 0 0.172954 -1.233405 2.265172 8 1 0 0.168319 1.219174 2.271470 9 1 0 1.424040 2.509165 0.550686 10 1 0 1.909019 1.144833 -1.490081 11 1 0 1.911331 -1.132198 -1.496372 12 1 0 1.433146 -2.509780 0.537500 13 1 0 3.304649 -1.128013 -0.410183 14 1 0 3.301279 1.138378 -0.402547 15 6 0 -2.436198 -0.002666 0.358253 16 6 0 -1.015654 0.675010 -1.303888 17 6 0 -1.014200 -0.670371 -1.306674 18 1 0 -3.522426 -0.003513 0.204271 19 1 0 -0.531781 1.454153 -1.849446 20 1 0 -0.528613 -1.446205 -1.855424 21 1 0 -2.086188 -0.004464 1.398844 22 8 0 -1.876849 -1.167656 -0.317126 23 8 0 -1.879360 1.166327 -0.312271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461980 0.000000 3 C 2.440112 1.341330 0.000000 4 C 2.918654 2.502500 1.499984 0.000000 5 C 2.502507 2.918668 2.575975 1.543152 0.000000 6 C 1.341329 2.440114 2.842029 2.575971 1.499986 7 H 1.087758 2.183767 3.390693 4.004578 3.500287 8 H 2.183775 1.087756 2.127547 3.500274 4.004589 9 H 3.443916 2.126717 1.088729 2.192608 3.542958 10 H 3.710224 3.230410 2.133695 1.109462 2.178233 11 H 3.229953 3.709496 3.319908 2.178249 1.109469 12 H 2.126715 3.443916 3.930571 3.542957 2.192600 13 H 3.205794 3.686712 3.311963 2.175379 1.111257 14 H 3.685932 3.205300 2.127337 1.111266 2.175396 15 C 3.465595 3.463794 4.126255 4.833388 4.834244 16 C 3.598460 3.312897 3.171290 3.369498 3.664972 17 C 3.312909 3.596608 3.725159 3.664558 3.369751 18 H 4.527210 4.525590 5.167082 5.873189 5.873965 19 H 4.198007 3.657626 3.116411 3.169178 3.810484 20 H 3.656287 4.195706 4.236305 3.810209 3.168973 21 H 2.935406 2.933144 3.884146 4.803934 4.805029 22 O 3.223835 3.714185 4.292979 4.570425 4.158485 23 O 3.717084 3.224017 3.435556 4.157903 4.571189 6 7 8 9 10 6 C 0.000000 7 H 2.127556 0.000000 8 H 3.390697 2.452592 0.000000 9 H 3.930571 4.302500 2.490383 0.000000 10 H 3.320558 4.771987 4.145458 2.502266 0.000000 11 H 2.133639 4.145046 4.771129 4.205641 2.277041 12 H 1.088726 2.490395 4.302504 5.018971 4.206392 13 H 2.127401 4.120212 4.747327 4.205832 2.877463 14 H 3.311296 4.746419 4.119749 2.512317 1.766681 15 C 4.129019 3.458140 3.454968 4.609530 4.859424 16 C 3.727250 4.218178 3.805403 3.571509 2.968015 17 C 3.172519 3.805841 4.215667 4.416362 3.445840 18 H 5.169660 4.406333 4.403393 5.558874 5.804319 19 H 4.238263 4.964847 4.186562 3.270921 2.486428 20 H 3.116296 4.185306 4.961976 5.024656 3.576171 21 H 3.887333 2.713769 2.709532 4.399932 5.062454 22 O 3.437266 3.297616 4.071916 5.016769 4.588706 23 O 4.295894 4.076017 3.297195 3.668836 3.967305 11 12 13 14 15 11 H 0.000000 12 H 2.502605 0.000000 13 H 1.766681 2.511953 0.000000 14 H 2.878181 4.205076 2.266407 0.000000 15 C 4.859680 4.614063 5.900358 5.899105 0.000000 16 C 3.445329 4.419301 4.765986 4.434302 2.289083 17 C 2.967828 3.574061 4.434591 4.765751 2.289080 18 H 5.804466 5.563282 6.946294 6.945149 1.097088 19 H 3.575286 5.027049 4.843269 4.109207 3.259304 20 H 2.486130 3.271968 4.108998 4.843448 3.259302 21 H 5.063024 4.405024 5.796211 5.794471 1.097881 22 O 3.967642 3.672567 5.182485 5.669047 1.458153 23 O 4.588534 5.020814 5.669879 5.181501 1.458155 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 3.003139 3.003140 0.000000 19 H 1.067161 2.245202 3.909796 0.000000 20 H 2.245206 1.067164 3.909811 2.900366 0.000000 21 H 2.985379 2.985367 1.868097 3.885246 3.885218 22 O 2.260702 1.403802 2.082068 3.321310 2.064386 23 O 1.403811 2.260707 2.082068 2.064394 3.321319 21 22 23 21 H 0.000000 22 O 2.083601 0.000000 23 O 2.083613 2.333989 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): 1.7760641 0.8671752 0.8304363 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 367.3571519865 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547338137649E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.36D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.24D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-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 0.000741991 0.000001402 0.000380744 2 6 0.000743437 -0.000000478 0.000381543 3 6 0.000765672 0.000001866 0.000396925 4 6 0.000612726 0.000000444 0.000285101 5 6 0.000609732 -0.000000271 0.000283210 6 6 0.000762129 -0.000001268 0.000394776 7 1 0.000067082 0.000000573 0.000035463 8 1 0.000067237 -0.000000479 0.000035537 9 1 0.000072156 -0.000000361 0.000039086 10 1 0.000035077 -0.000001438 0.000030427 11 1 0.000034565 0.000001699 0.000030320 12 1 0.000071644 0.000000383 0.000038788 13 1 0.000050219 -0.000000827 0.000006964 14 1 0.000050624 0.000000595 0.000007361 15 6 -0.000334442 -0.000000557 -0.000013421 16 6 -0.001044091 -0.000000391 -0.000609018 17 6 -0.001044081 0.000000058 -0.000608973 18 1 -0.000014270 -0.000000169 0.000060872 19 1 -0.000103528 -0.000001235 -0.000063755 20 1 -0.000103551 0.000001225 -0.000063748 21 1 0.000024360 0.000000109 -0.000042203 22 8 -0.001032240 0.000010442 -0.000502799 23 8 -0.001032447 -0.000011324 -0.000503202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044091 RMS 0.000371541 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005595658 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 8.25163 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764799 -0.735005 1.498198 2 6 0 0.762126 0.726955 1.502024 3 6 0 1.440651 1.420650 0.576021 4 6 0 2.263526 0.775516 -0.499391 5 6 0 2.265716 -0.767614 -0.503911 6 6 0 1.445657 -1.421363 0.568448 7 1 0 0.183226 -1.233318 2.270643 8 1 0 0.178611 1.219101 2.276951 9 1 0 1.434862 2.509198 0.556517 10 1 0 1.914201 1.144656 -1.485658 11 1 0 1.916429 -1.131981 -1.491973 12 1 0 1.443894 -2.509806 0.543287 13 1 0 3.312519 -1.128194 -0.409050 14 1 0 3.309207 1.138519 -0.401348 15 6 0 -2.440602 -0.002673 0.357968 16 6 0 -1.028875 0.675009 -1.311639 17 6 0 -1.027422 -0.670375 -1.314424 18 1 0 -3.527990 -0.003541 0.212795 19 1 0 -0.547155 1.454088 -1.859204 20 1 0 -0.543991 -1.446141 -1.865183 21 1 0 -2.081957 -0.004454 1.395688 22 8 0 -1.886640 -1.167643 -0.321934 23 8 0 -1.889152 1.166306 -0.317082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461968 0.000000 3 C 2.440090 1.341302 0.000000 4 C 2.918599 2.502444 1.499944 0.000000 5 C 2.502450 2.918612 2.575944 1.543138 0.000000 6 C 1.341302 2.440092 2.842027 2.575940 1.499946 7 H 1.087756 2.183706 3.390636 4.004516 3.500257 8 H 2.183713 1.087754 2.127564 3.500244 4.004527 9 H 3.443923 2.126723 1.088738 2.192551 3.542926 10 H 3.709131 3.229241 2.133294 1.109511 2.178111 11 H 3.228771 3.708379 3.319471 2.178127 1.109519 12 H 2.126721 3.443923 3.930594 3.542924 2.192544 13 H 3.206723 3.687585 3.312229 2.175467 1.111221 14 H 3.686784 3.206217 2.127521 1.111230 2.175485 15 C 3.480090 3.478316 4.139749 4.844529 4.845348 16 C 3.619474 3.335728 3.196530 3.392603 3.686180 17 C 3.335728 3.617651 3.746673 3.685813 3.392809 18 H 4.540411 4.538814 5.181472 5.886917 5.887657 19 H 4.217286 3.679782 3.143694 3.195227 3.832104 20 H 3.678448 4.215017 4.256381 3.831879 3.194983 21 H 2.940788 2.938550 3.887358 4.804467 4.805534 22 O 3.245025 3.732598 4.310041 4.585983 4.175549 23 O 3.735462 3.245220 3.456865 4.175008 4.586707 6 7 8 9 10 6 C 0.000000 7 H 2.127572 0.000000 8 H 3.390640 2.452432 0.000000 9 H 3.930594 4.302470 2.490464 0.000000 10 H 3.320141 4.770832 4.144278 2.502443 0.000000 11 H 2.133237 4.143856 4.769946 4.205520 2.276647 12 H 1.088735 2.490475 4.302474 5.019030 4.206293 13 H 2.127587 4.121199 4.748239 4.205774 2.877538 14 H 3.311543 4.747305 4.120729 2.511858 1.766863 15 C 4.142461 3.472360 3.469222 4.622568 4.866172 16 C 3.748708 4.235994 3.825184 3.595032 2.985389 17 C 3.197704 3.825609 4.233510 4.435420 3.460752 18 H 5.184001 4.418168 4.415255 5.573320 5.815543 19 H 4.258287 4.981089 4.205916 3.298083 2.508696 20 H 3.143544 4.204664 4.978247 5.042340 3.591514 21 H 3.890503 2.721527 2.717330 4.403485 5.058843 22 O 3.458519 3.318149 4.088522 5.032218 4.598628 23 O 4.312904 4.092586 3.317745 3.689933 3.978887 11 12 13 14 15 11 H 0.000000 12 H 2.502793 0.000000 13 H 1.766863 2.511485 0.000000 14 H 2.878274 4.204997 2.266728 0.000000 15 C 4.866347 4.627026 5.912150 5.910937 0.000000 16 C 3.460137 4.438286 4.786848 4.456728 2.289064 17 C 2.985107 3.597500 4.456949 4.786664 2.289061 18 H 5.815609 5.577654 6.960179 6.959075 1.097036 19 H 3.590523 5.044670 4.864998 4.134785 3.259317 20 H 2.508316 3.299060 4.134499 4.865225 3.259315 21 H 5.059347 4.408515 5.798297 5.796583 1.097948 22 O 3.979146 3.693571 5.200039 5.685201 1.458182 23 O 4.598363 5.036192 5.685998 5.199116 1.458184 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 3.004979 3.004980 0.000000 19 H 1.067168 2.245169 3.911935 0.000000 20 H 2.245173 1.067171 3.911948 2.900237 0.000000 21 H 2.983332 2.983321 1.868220 3.882948 3.882922 22 O 2.260674 1.403770 2.082090 3.321279 2.064434 23 O 1.403778 2.260678 2.082090 2.064441 3.321288 21 22 23 21 H 0.000000 22 O 2.083598 0.000000 23 O 2.083610 2.333955 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): 1.7727308 0.8593658 0.8239964 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 366.8305984832 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549518144149E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.12D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-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 0.000670656 0.000001233 0.000344622 2 6 0.000671783 -0.000000399 0.000345220 3 6 0.000678964 0.000001499 0.000348978 4 6 0.000545996 0.000000487 0.000251803 5 6 0.000543116 -0.000000317 0.000249956 6 6 0.000675980 -0.000000946 0.000347195 7 1 0.000060857 0.000000507 0.000032185 8 1 0.000060957 -0.000000421 0.000032226 9 1 0.000063162 -0.000000289 0.000033798 10 1 0.000032141 -0.000001161 0.000026780 11 1 0.000031614 0.000001428 0.000026694 12 1 0.000062741 0.000000313 0.000033558 13 1 0.000044646 -0.000000668 0.000006596 14 1 0.000045043 0.000000439 0.000007021 15 6 -0.000316298 -0.000000489 -0.000029994 16 6 -0.000928956 -0.000000312 -0.000536520 17 6 -0.000929029 -0.000000051 -0.000536512 18 1 -0.000013415 -0.000000133 0.000049361 19 1 -0.000092254 -0.000001198 -0.000055952 20 1 -0.000092290 0.000001186 -0.000055954 21 1 0.000016573 0.000000087 -0.000038436 22 8 -0.000916004 0.000009389 -0.000441210 23 8 -0.000915981 -0.000010185 -0.000441417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929029 RMS 0.000330649 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005609473 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 8.50954 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774448 -0.734993 1.503125 2 6 0 0.771789 0.726955 1.506958 3 6 0 1.450318 1.420652 0.580993 4 6 0 2.271323 0.775511 -0.495793 5 6 0 2.273470 -0.767606 -0.500341 6 6 0 1.455282 -1.421356 0.573396 7 1 0 0.193675 -1.233230 2.276218 8 1 0 0.189074 1.219028 2.282530 9 1 0 1.445533 2.509225 0.562203 10 1 0 1.919504 1.144498 -1.481284 11 1 0 1.921632 -1.131778 -1.487623 12 1 0 1.454497 -2.509825 0.548935 13 1 0 3.320389 -1.128364 -0.407866 14 1 0 3.317139 1.138645 -0.400084 15 6 0 -2.445274 -0.002680 0.357439 16 6 0 -1.042093 0.675009 -1.319322 17 6 0 -1.040642 -0.670379 -1.322108 18 1 0 -3.533688 -0.003565 0.220542 19 1 0 -0.562527 1.454026 -1.868880 20 1 0 -0.559370 -1.446081 -1.874862 21 1 0 -2.078540 -0.004446 1.392394 22 8 0 -1.896403 -1.167631 -0.326671 23 8 0 -1.898914 1.166285 -0.321819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461955 0.000000 3 C 2.440068 1.341278 0.000000 4 C 2.918550 2.502394 1.499908 0.000000 5 C 2.502400 2.918562 2.575914 1.543125 0.000000 6 C 1.341278 2.440070 2.842023 2.575910 1.499910 7 H 1.087754 2.183644 3.390579 4.004461 3.500233 8 H 2.183651 1.087752 2.127584 3.500221 4.004471 9 H 3.443929 2.126730 1.088747 2.192499 3.542895 10 H 3.708144 3.228185 2.132928 1.109558 2.178000 11 H 3.227699 3.707363 3.319067 2.178017 1.109566 12 H 2.126729 3.443929 3.930610 3.542893 2.192492 13 H 3.207561 3.688377 3.312475 2.175548 1.111187 14 H 3.687547 3.207039 2.127689 1.111197 2.175567 15 C 3.495066 3.493316 4.153491 4.855911 4.856691 16 C 3.640622 3.358679 3.221691 3.415703 3.707401 17 C 3.358670 3.638827 3.768168 3.707088 3.415859 18 H 4.554124 4.552545 5.196022 5.900699 5.901400 19 H 4.236710 3.702069 3.170889 3.221250 3.853754 20 H 3.700744 4.234475 4.276474 3.853585 3.220966 21 H 2.947117 2.944902 3.891287 4.805714 4.806750 22 O 3.266309 3.751120 4.327079 4.601559 4.192616 23 O 3.753950 3.266511 3.478093 4.192117 4.602238 6 7 8 9 10 6 C 0.000000 7 H 2.127591 0.000000 8 H 3.390583 2.452270 0.000000 9 H 3.930610 4.302437 2.490546 0.000000 10 H 3.319762 4.769789 4.143215 2.502592 0.000000 11 H 2.132870 4.142779 4.768867 4.205396 2.276286 12 H 1.088744 2.490557 4.302440 5.019076 4.206198 13 H 2.127755 4.122092 4.749064 4.205731 2.877605 14 H 3.311764 4.748095 4.121609 2.511452 1.767035 15 C 4.156154 3.487122 3.484011 4.635728 4.873213 16 C 3.770147 4.253987 3.845135 3.618393 3.002950 17 C 3.222815 3.845554 4.251526 4.454389 3.475857 18 H 5.198506 4.430702 4.427809 5.587799 5.826797 19 H 4.278327 4.997501 4.225438 3.325043 2.531109 20 H 3.170710 4.224197 4.994685 5.059977 3.607051 21 H 3.894392 2.730205 2.726042 4.407590 5.055932 22 O 3.479697 3.338826 4.105275 5.047565 4.608711 23 O 4.329888 4.109306 3.338429 3.710837 3.990632 11 12 13 14 15 11 H 0.000000 12 H 2.502957 0.000000 13 H 1.767034 2.511066 0.000000 14 H 2.878368 4.204926 2.267025 0.000000 15 C 4.873292 4.640115 5.924165 5.922995 0.000000 16 C 3.475121 4.457187 4.807718 4.479158 2.289041 17 C 3.002557 3.620784 4.479306 4.807593 2.289037 18 H 5.826766 5.592064 6.974127 6.973066 1.096990 19 H 3.605936 5.062245 4.886751 4.160364 3.259329 20 H 2.530634 3.325959 4.159994 4.887034 3.259326 21 H 5.056357 4.412562 5.801083 5.799395 1.098011 22 O 3.990800 3.714392 5.217572 5.701344 1.458210 23 O 4.608336 5.051472 5.702100 5.216713 1.458211 16 17 18 19 20 16 C 0.000000 17 C 1.345392 0.000000 18 H 3.006608 3.006608 0.000000 19 H 1.067176 2.245139 3.913829 0.000000 20 H 2.245143 1.067180 3.913839 2.900114 0.000000 21 H 2.981490 2.981479 1.868340 3.880894 3.880869 22 O 2.260647 1.403739 2.082112 3.321253 2.064483 23 O 1.403747 2.260651 2.082113 2.064491 3.321261 21 22 23 21 H 0.000000 22 O 2.083592 0.000000 23 O 2.083603 2.333923 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): 1.7694821 0.8516181 0.8175689 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 366.3059887967 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000405 0.000000 0.000222 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551454931127E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.01D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.39D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-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 0.000602585 0.000001057 0.000309805 2 6 0.000603409 -0.000000304 0.000310208 3 6 0.000601047 0.000001229 0.000306627 4 6 0.000484714 0.000000536 0.000221671 5 6 0.000481892 -0.000000370 0.000219830 6 6 0.000598588 -0.000000718 0.000305182 7 1 0.000054834 0.000000442 0.000028974 8 1 0.000054883 -0.000000362 0.000028984 9 1 0.000055358 -0.000000248 0.000029315 10 1 0.000029189 -0.000000944 0.000023575 11 1 0.000028636 0.000001222 0.000023512 12 1 0.000055024 0.000000274 0.000029130 13 1 0.000039502 -0.000000534 0.000006031 14 1 0.000039899 0.000000305 0.000006493 15 6 -0.000296337 -0.000000415 -0.000041649 16 6 -0.000824182 -0.000000240 -0.000471558 17 6 -0.000824322 -0.000000136 -0.000471610 18 1 -0.000012617 -0.000000105 0.000039665 19 1 -0.000082020 -0.000001168 -0.000048960 20 1 -0.000082069 0.000001151 -0.000048971 21 1 0.000010315 0.000000068 -0.000034668 22 8 -0.000809276 0.000008350 -0.000385762 23 8 -0.000809052 -0.000009090 -0.000385825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824322 RMS 0.000293258 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005606056 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 8.76745 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784211 -0.734981 1.508110 2 6 0 0.781564 0.726955 1.511948 3 6 0 1.459970 1.420652 0.585924 4 6 0 2.279129 0.775507 -0.492221 5 6 0 2.281228 -0.767599 -0.496799 6 6 0 1.464896 -1.421349 0.578305 7 1 0 0.204272 -1.233142 2.281873 8 1 0 0.199677 1.218955 2.288183 9 1 0 1.456093 2.509248 0.567777 10 1 0 1.924904 1.144359 -1.476950 11 1 0 1.926911 -1.131585 -1.483314 12 1 0 1.464997 -2.509840 0.554476 13 1 0 3.328258 -1.128528 -0.406655 14 1 0 3.325076 1.138757 -0.398773 15 6 0 -2.450199 -0.002687 0.356684 16 6 0 -1.055310 0.675008 -1.326945 17 6 0 -1.053862 -0.670385 -1.329732 18 1 0 -3.539521 -0.003587 0.227551 19 1 0 -0.577903 1.453966 -1.878483 20 1 0 -0.574757 -1.446025 -1.884470 21 1 0 -2.075897 -0.004439 1.388987 22 8 0 -1.906130 -1.167620 -0.331336 23 8 0 -1.908637 1.166265 -0.326484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461943 0.000000 3 C 2.440047 1.341258 0.000000 4 C 2.918506 2.502349 1.499877 0.000000 5 C 2.502356 2.918518 2.575887 1.543114 0.000000 6 C 1.341257 2.440050 2.842015 2.575883 1.499878 7 H 1.087751 2.183582 3.390523 4.004410 3.500214 8 H 2.183589 1.087749 2.127606 3.500202 4.004420 9 H 3.443933 2.126739 1.088754 2.192451 3.542865 10 H 3.707248 3.227223 2.132593 1.109604 2.177899 11 H 3.226713 3.706426 3.318689 2.177917 1.109612 12 H 2.126737 3.443933 3.930621 3.542864 2.192445 13 H 3.208330 3.689106 3.312707 2.175624 1.111156 14 H 3.688237 3.207786 2.127842 1.111166 2.175643 15 C 3.510476 3.508747 4.167477 4.867522 4.868257 16 C 3.661890 3.381733 3.246796 3.438800 3.728638 17 C 3.381720 3.660122 3.789660 3.728385 3.438903 18 H 4.568306 4.566743 5.210739 5.914537 5.915193 19 H 4.256272 3.724475 3.198021 3.247254 3.875439 20 H 3.723167 4.254069 4.296603 3.875335 3.246927 21 H 2.954336 2.952142 3.895915 4.807651 4.808652 22 O 3.287654 3.769723 4.344094 4.617144 4.209675 23 O 3.772519 3.287858 3.499245 4.209221 4.617770 6 7 8 9 10 6 C 0.000000 7 H 2.127614 0.000000 8 H 3.390526 2.452109 0.000000 9 H 3.930621 4.302402 2.490630 0.000000 10 H 3.319418 4.768841 4.142246 2.502721 0.000000 11 H 2.132533 4.141792 4.767869 4.205272 2.275954 12 H 1.088752 2.490640 4.302405 5.019114 4.206112 13 H 2.127911 4.122913 4.749826 4.205702 2.877664 14 H 3.311962 4.748809 4.122413 2.511088 1.767195 15 C 4.170094 3.502369 3.499277 4.649031 4.880518 16 C 3.791587 4.272137 3.865232 3.641641 3.020673 17 C 3.247875 3.865655 4.269693 4.473308 3.491134 18 H 5.213182 4.443876 4.440992 5.602344 5.838069 19 H 4.298403 5.014071 4.245111 3.351857 2.553650 20 H 3.197820 4.243892 5.011277 5.077603 3.622770 21 H 3.898981 2.739732 2.735596 4.412252 5.053686 22 O 3.500806 3.359606 4.122141 5.062836 4.618929 23 O 4.346851 4.126145 3.359204 3.731583 4.002510 11 12 13 14 15 11 H 0.000000 12 H 2.503106 0.000000 13 H 1.767194 2.510684 0.000000 14 H 2.878463 4.204859 2.267301 0.000000 15 C 4.880482 4.653354 5.936393 5.935268 0.000000 16 C 3.490254 4.476042 4.828596 4.501594 2.289015 17 C 3.020150 3.643966 4.501660 4.828538 2.289012 18 H 5.837921 5.606548 6.988140 6.987126 1.096950 19 H 3.621509 5.079811 4.908527 4.185946 3.259340 20 H 2.553065 3.352724 4.185482 4.908878 3.259337 21 H 5.054013 4.417168 5.804550 5.802887 1.098068 22 O 4.002569 3.735066 5.235076 5.717469 1.458236 23 O 4.618420 5.066680 5.718179 5.234285 1.458238 16 17 18 19 20 16 C 0.000000 17 C 1.345397 0.000000 18 H 3.008032 3.008031 0.000000 19 H 1.067186 2.245112 3.915485 0.000000 20 H 2.245116 1.067189 3.915493 2.899998 0.000000 21 H 2.979854 2.979844 1.868456 3.879083 3.879060 22 O 2.260622 1.403709 2.082137 3.321229 2.064532 23 O 1.403717 2.260626 2.082137 2.064540 3.321237 21 22 23 21 H 0.000000 22 O 2.083583 0.000000 23 O 2.083594 2.333892 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): 1.7663156 0.8439359 0.8111585 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 365.7835696046 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000397 0.000000 0.000212 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553169808399E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.23D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.90D-08 Max=6.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-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 0.000538310 0.000000886 0.000276715 2 6 0.000538833 -0.000000205 0.000276925 3 6 0.000530541 0.000001023 0.000268832 4 6 0.000428760 0.000000578 0.000194592 5 6 0.000425940 -0.000000421 0.000192717 6 6 0.000528578 -0.000000551 0.000267700 7 1 0.000049093 0.000000379 0.000025891 8 1 0.000049093 -0.000000306 0.000025870 9 1 0.000048472 -0.000000223 0.000025431 10 1 0.000026361 -0.000000770 0.000020733 11 1 0.000025767 0.000001065 0.000020695 12 1 0.000048220 0.000000251 0.000025299 13 1 0.000034786 -0.000000423 0.000005413 14 1 0.000035194 0.000000191 0.000005925 15 6 -0.000274793 -0.000000360 -0.000049002 16 6 -0.000728835 -0.000000179 -0.000413273 17 6 -0.000729029 -0.000000212 -0.000413363 18 1 -0.000011761 -0.000000080 0.000031654 19 1 -0.000072722 -0.000001144 -0.000042685 20 1 -0.000072783 0.000001125 -0.000042702 21 1 0.000005458 0.000000051 -0.000031047 22 8 -0.000711943 0.000007406 -0.000336190 23 8 -0.000711540 -0.000008081 -0.000336131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729029 RMS 0.000259129 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005611286 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.02536 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794069 -0.734969 1.513141 2 6 0 0.791430 0.726956 1.516981 3 6 0 1.469611 1.420652 0.590818 4 6 0 2.286945 0.775504 -0.488669 5 6 0 2.288988 -0.767592 -0.493284 6 6 0 1.474503 -1.421340 0.583181 7 1 0 0.214990 -1.233054 2.287592 8 1 0 0.210389 1.218883 2.293893 9 1 0 1.466562 2.509268 0.573255 10 1 0 1.930397 1.144239 -1.472652 11 1 0 1.932256 -1.131400 -1.479043 12 1 0 1.475417 -2.509850 0.559930 13 1 0 3.336124 -1.128686 -0.405427 14 1 0 3.333021 1.138855 -0.397420 15 6 0 -2.455356 -0.002693 0.355726 16 6 0 -1.068530 0.675008 -1.334515 17 6 0 -1.067087 -0.670391 -1.337304 18 1 0 -3.545482 -0.003607 0.233881 19 1 0 -0.593290 1.453908 -1.888022 20 1 0 -0.590157 -1.445973 -1.894016 21 1 0 -2.073972 -0.004434 1.385488 22 8 0 -1.915818 -1.167611 -0.335932 23 8 0 -1.918318 1.166247 -0.331078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461932 0.000000 3 C 2.440028 1.341240 0.000000 4 C 2.918467 2.502310 1.499848 0.000000 5 C 2.502317 2.918479 2.575862 1.543104 0.000000 6 C 1.341239 2.440030 2.842007 2.575859 1.499850 7 H 1.087748 2.183521 3.390468 4.004364 3.500200 8 H 2.183527 1.087746 2.127631 3.500188 4.004374 9 H 3.443937 2.126748 1.088761 2.192407 3.542838 10 H 3.706430 3.226342 2.132285 1.109647 2.177807 11 H 3.225801 3.705554 3.318333 2.177826 1.109655 12 H 2.126747 3.443937 3.930628 3.542837 2.192401 13 H 3.209044 3.689788 3.312930 2.175694 1.111126 14 H 3.688866 3.208470 2.127985 1.111136 2.175714 15 C 3.526273 3.524559 4.181691 4.879345 4.880029 16 C 3.683267 3.404876 3.271858 3.461903 3.749892 17 C 3.404866 3.681523 3.811162 3.749710 3.461944 18 H 4.582914 4.581361 5.225617 5.928431 5.929037 19 H 4.275962 3.746993 3.225106 3.273251 3.897163 20 H 3.745708 4.273793 4.316779 3.897137 3.272878 21 H 2.962370 2.960194 3.901199 4.810236 4.811197 22 O 3.309038 3.788384 4.361089 4.632736 4.226721 23 O 3.791148 3.309234 3.520323 4.226317 4.633300 6 7 8 9 10 6 C 0.000000 7 H 2.127638 0.000000 8 H 3.390471 2.451950 0.000000 9 H 3.930628 4.302366 2.490714 0.000000 10 H 3.319109 4.767975 4.141360 2.502835 0.000000 11 H 2.132222 4.140879 4.766938 4.205147 2.275648 12 H 1.088759 2.490723 4.302368 5.019144 4.206039 13 H 2.128057 4.123679 4.750540 4.205686 2.877712 14 H 3.312139 4.749459 4.123153 2.510759 1.767345 15 C 4.184266 3.518046 3.514959 4.662478 4.888071 16 C 3.813036 4.290430 3.885457 3.664804 3.038556 17 C 3.272898 3.885896 4.287994 4.492198 3.506581 18 H 5.228023 4.457625 4.454739 5.616965 5.849363 19 H 4.318525 5.030789 4.264920 3.378558 2.576319 20 H 3.224893 4.263736 5.028012 5.095238 3.638672 21 H 3.904228 2.750027 2.745908 4.417443 5.052067 22 O 3.521849 3.380459 4.139092 5.078046 4.629271 23 O 4.363795 4.143077 3.380035 3.752190 4.014508 11 12 13 14 15 11 H 0.000000 12 H 2.503246 0.000000 13 H 1.767344 2.510331 0.000000 14 H 2.878560 4.204790 2.267557 0.000000 15 C 4.887892 4.666745 5.948820 5.947744 0.000000 16 C 3.505526 4.494876 4.849484 4.524042 2.288990 17 C 3.037874 3.667074 4.524013 4.849505 2.288987 18 H 5.849071 5.621120 7.002215 7.001254 1.096915 19 H 3.637233 5.097391 4.930332 4.211539 3.259352 20 H 2.575602 3.379391 4.210968 4.930767 3.259349 21 H 5.052272 4.422309 5.808654 5.807016 1.098120 22 O 4.014435 3.755615 5.252546 5.733574 1.458261 23 O 4.628598 5.081832 5.734231 5.251829 1.458262 16 17 18 19 20 16 C 0.000000 17 C 1.345403 0.000000 18 H 3.009264 3.009263 0.000000 19 H 1.067197 2.245089 3.916919 0.000000 20 H 2.245092 1.067200 3.916926 2.899889 0.000000 21 H 2.978417 2.978408 1.868566 3.877506 3.877485 22 O 2.260599 1.403680 2.082162 3.321209 2.064579 23 O 1.403688 2.260602 2.082162 2.064587 3.321216 21 22 23 21 H 0.000000 22 O 2.083573 0.000000 23 O 2.083584 2.333864 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): 1.7632293 0.8363224 0.8047697 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 365.2635759841 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000389 0.000000 0.000204 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554682449857E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.19D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.79D-08 Max=6.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-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 0.000478094 0.000000730 0.000245587 2 6 0.000478312 -0.000000114 0.000245600 3 6 0.000466501 0.000000862 0.000234883 4 6 0.000377903 0.000000608 0.000170380 5 6 0.000375016 -0.000000463 0.000168421 6 6 0.000465016 -0.000000420 0.000234049 7 1 0.000043681 0.000000321 0.000022970 8 1 0.000043627 -0.000000253 0.000022919 9 1 0.000042325 -0.000000204 0.000022014 10 1 0.000023726 -0.000000621 0.000018195 11 1 0.000023079 0.000000941 0.000018186 12 1 0.000042153 0.000000234 0.000021934 13 1 0.000030489 -0.000000333 0.000004822 14 1 0.000030922 0.000000091 0.000005399 15 6 -0.000252057 -0.000000306 -0.000052754 16 6 -0.000642125 -0.000000134 -0.000360938 17 6 -0.000642397 -0.000000270 -0.000361080 18 1 -0.000010784 -0.000000061 0.000025145 19 1 -0.000064276 -0.000001126 -0.000037053 20 1 -0.000064346 0.000001104 -0.000037074 21 1 0.000001823 0.000000035 -0.000027671 22 8 -0.000623616 0.000006572 -0.000292046 23 8 -0.000623068 -0.000007195 -0.000291888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642397 RMS 0.000228033 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005650686 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.28327 # 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 0.804007 -0.734956 1.518207 2 6 0 0.801369 0.726957 1.522045 3 6 0 1.479240 1.420652 0.595677 4 6 0 2.294778 0.775502 -0.485132 5 6 0 2.296755 -0.767585 -0.489791 6 6 0 1.484104 -1.421331 0.588026 7 1 0 0.225808 -1.232968 2.293359 8 1 0 0.221187 1.218812 2.299639 9 1 0 1.476950 2.509284 0.578647 10 1 0 1.935991 1.144137 -1.468385 11 1 0 1.937663 -1.131219 -1.474804 12 1 0 1.485770 -2.509858 0.565308 13 1 0 3.343991 -1.128842 -0.404183 14 1 0 3.340978 1.138937 -0.396012 15 6 0 -2.460718 -0.002699 0.354588 16 6 0 -1.081756 0.675007 -1.342038 17 6 0 -1.080320 -0.670399 -1.344831 18 1 0 -3.551559 -0.003623 0.239601 19 1 0 -0.608692 1.453854 -1.897504 20 1 0 -0.605578 -1.445925 -1.903509 21 1 0 -2.072693 -0.004432 1.381917 22 8 0 -1.925465 -1.167604 -0.340462 23 8 0 -1.927955 1.166229 -0.335605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461921 0.000000 3 C 2.440010 1.341224 0.000000 4 C 2.918432 2.502276 1.499822 0.000000 5 C 2.502283 2.918445 2.575840 1.543095 0.000000 6 C 1.341223 2.440012 2.841997 2.575836 1.499824 7 H 1.087745 2.183460 3.390415 4.004322 3.500190 8 H 2.183467 1.087743 2.127657 3.500179 4.004332 9 H 3.443940 2.126758 1.088768 2.192366 3.542811 10 H 3.705687 3.225536 2.132002 1.109688 2.177723 11 H 3.224952 3.704738 3.317994 2.177743 1.109697 12 H 2.126757 3.443940 3.930633 3.542810 2.192361 13 H 3.209711 3.690430 3.313146 2.175759 1.111098 14 H 3.689436 3.209094 2.128116 1.111109 2.175781 15 C 3.542406 3.540702 4.196108 4.891367 4.891991 16 C 3.704741 3.428095 3.296882 3.485021 3.771171 17 C 3.428096 3.703017 3.832677 3.771073 3.484992 18 H 4.597895 4.596345 5.240638 5.942384 5.942930 19 H 4.295776 3.769611 3.252155 3.299256 3.918937 20 H 3.768362 4.293639 4.337010 3.919004 3.298830 21 H 2.971136 2.968973 3.907079 4.813415 4.814330 22 O 3.330443 3.807088 4.378063 4.648336 4.243754 23 O 3.809822 3.330621 3.541327 4.243406 4.648826 6 7 8 9 10 6 C 0.000000 7 H 2.127664 0.000000 8 H 3.390418 2.451792 0.000000 9 H 3.930633 4.302330 2.490797 0.000000 10 H 3.318833 4.767187 4.140547 2.502935 0.000000 11 H 2.131935 4.140030 4.766063 4.205019 2.275366 12 H 1.088766 2.490806 4.302332 5.019168 4.205982 13 H 2.128193 4.124396 4.751215 4.205682 2.877747 14 H 3.312293 4.750046 4.123835 2.510461 1.767484 15 C 4.198646 3.534094 3.530995 4.676055 4.895868 16 C 3.834503 4.308852 3.905790 3.687897 3.056607 17 C 3.297894 3.906262 4.306413 4.511073 3.522207 18 H 5.243014 4.471880 4.468972 5.631656 5.860698 19 H 4.338702 5.047647 4.284851 3.405167 2.599130 20 H 3.251941 4.283720 5.044880 5.112895 3.654768 21 H 3.910073 2.761003 2.756886 4.423118 5.051038 22 O 3.542828 3.401362 4.156107 5.093200 4.639741 23 O 4.380720 4.160084 3.400894 3.772668 4.026631 11 12 13 14 15 11 H 0.000000 12 H 2.503379 0.000000 13 H 1.767483 2.510000 0.000000 14 H 2.878662 4.204716 2.267796 0.000000 15 C 4.895507 4.680279 5.961424 5.960404 0.000000 16 C 3.520933 4.513704 4.870389 4.546513 2.288965 17 C 3.055727 3.690130 4.546374 4.870506 2.288962 18 H 5.860223 5.635777 7.016351 7.015448 1.096885 19 H 3.653108 5.115000 4.952174 4.237162 3.259366 20 H 2.598250 3.405987 4.236463 4.952713 3.259363 21 H 5.051085 4.427942 5.813340 5.811726 1.098167 22 O 4.026389 3.776055 5.269983 5.749664 1.458284 23 O 4.638862 5.096938 5.750258 5.269350 1.458286 16 17 18 19 20 16 C 0.000000 17 C 1.345409 0.000000 18 H 3.010323 3.010322 0.000000 19 H 1.067209 2.245068 3.918153 0.000000 20 H 2.245071 1.067212 3.918158 2.899786 0.000000 21 H 2.977167 2.977158 1.868670 3.876145 3.876126 22 O 2.260577 1.403652 2.082188 3.321191 2.064625 23 O 1.403659 2.260580 2.082188 2.064633 3.321197 21 22 23 21 H 0.000000 22 O 2.083563 0.000000 23 O 2.083573 2.333839 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): 1.7602215 0.8287805 0.7984065 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 364.7462274343 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000383 0.000000 0.000196 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556011041431E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.15D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.69D-08 Max=6.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-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 0.000422040 0.000000591 0.000216544 2 6 0.000421942 -0.000000032 0.000216347 3 6 0.000408269 0.000000732 0.000204300 4 6 0.000331858 0.000000617 0.000148824 5 6 0.000328819 -0.000000492 0.000146720 6 6 0.000407257 -0.000000318 0.000203755 7 1 0.000038610 0.000000272 0.000020219 8 1 0.000038497 -0.000000206 0.000020134 9 1 0.000036788 -0.000000184 0.000018972 10 1 0.000021313 -0.000000487 0.000015915 11 1 0.000020589 0.000000843 0.000015941 12 1 0.000036697 0.000000219 0.000018945 13 1 0.000026594 -0.000000260 0.000004282 14 1 0.000027069 0.000000003 0.000004945 15 6 -0.000228595 -0.000000265 -0.000053619 16 6 -0.000563399 -0.000000117 -0.000314009 17 6 -0.000563727 -0.000000299 -0.000314185 18 1 -0.000009672 -0.000000044 0.000019925 19 1 -0.000056617 -0.000001113 -0.000031998 20 1 -0.000056697 0.000001090 -0.000032023 21 1 -0.000000785 0.000000023 -0.000024588 22 8 -0.000543769 0.000005870 -0.000252798 23 8 -0.000543081 -0.000006442 -0.000252549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563727 RMS 0.000199755 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005748814 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.54118 # 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 0.814010 -0.734944 1.523299 2 6 0 0.811365 0.726959 1.527129 3 6 0 1.488856 1.420652 0.600501 4 6 0 2.302634 0.775500 -0.481600 5 6 0 2.304531 -0.767578 -0.486315 6 6 0 1.493699 -1.421321 0.592841 7 1 0 0.236706 -1.232883 2.299160 8 1 0 0.232042 1.218743 2.305403 9 1 0 1.487256 2.509299 0.583954 10 1 0 1.941707 1.144058 -1.464143 11 1 0 1.943134 -1.131038 -1.470593 12 1 0 1.496061 -2.509863 0.570615 13 1 0 3.351860 -1.129000 -0.402917 14 1 0 3.348958 1.139000 -0.394530 15 6 0 -2.466258 -0.002706 0.353298 16 6 0 -1.094993 0.675005 -1.349522 17 6 0 -1.093566 -0.670407 -1.352319 18 1 0 -3.557737 -0.003637 0.244790 19 1 0 -0.624117 1.453802 -1.906939 20 1 0 -0.621028 -1.445882 -1.912957 21 1 0 -2.071982 -0.004431 1.378289 22 8 0 -1.935072 -1.167598 -0.344933 23 8 0 -1.937548 1.166213 -0.340069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461910 0.000000 3 C 2.439993 1.341210 0.000000 4 C 2.918402 2.502246 1.499799 0.000000 5 C 2.502252 2.918414 2.575819 1.543087 0.000000 6 C 1.341210 2.439996 2.841987 2.575815 1.499802 7 H 1.087742 2.183402 3.390364 4.004284 3.500183 8 H 2.183408 1.087740 2.127684 3.500172 4.004294 9 H 3.443943 2.126769 1.088774 2.192328 3.542786 10 H 3.705018 3.224803 2.131744 1.109726 2.177646 11 H 3.224159 3.703970 3.317668 2.177668 1.109737 12 H 2.126767 3.443943 3.930635 3.542786 2.192323 13 H 3.210338 3.691040 3.313360 2.175819 1.111072 14 H 3.689945 3.209662 2.128237 1.111083 2.175843 15 C 3.558825 3.557120 4.210699 4.903570 4.904122 16 C 3.726305 3.451379 3.321874 3.508170 3.792484 17 C 3.451404 3.724595 3.854209 3.792489 3.508057 18 H 4.613195 4.611639 5.255780 5.956395 5.956870 19 H 4.315710 3.792326 3.279178 3.325290 3.940771 20 H 3.791125 4.313604 4.357304 3.940955 3.324800 21 H 2.980541 2.978384 3.913487 4.817131 4.817988 22 O 3.351855 3.825817 4.395016 4.663954 4.260779 23 O 3.828526 3.351999 3.562254 4.260497 4.664351 6 7 8 9 10 6 C 0.000000 7 H 2.127690 0.000000 8 H 3.390367 2.451638 0.000000 9 H 3.930635 4.302293 2.490880 0.000000 10 H 3.318593 4.766479 4.139808 2.503020 0.000000 11 H 2.131670 4.139240 4.765234 4.204883 2.275106 12 H 1.088772 2.490888 4.302295 5.019187 4.205946 13 H 2.128321 4.125070 4.751859 4.205696 2.877764 14 H 3.312420 4.750569 4.124458 2.510196 1.767612 15 C 4.213207 3.550455 3.547320 4.689738 4.903909 16 C 3.855993 4.327393 3.926213 3.710926 3.074849 17 C 3.322869 3.926742 4.324934 4.529936 3.538032 18 H 5.258134 4.486566 4.483611 5.646399 5.872098 19 H 4.358942 5.064638 4.304891 3.431693 2.622111 20 H 3.278978 4.303837 5.061869 5.130583 3.671081 21 H 3.916451 2.772568 2.768433 4.429219 5.050559 22 O 3.563743 3.422296 4.173163 5.108300 4.650355 23 O 4.397626 4.177149 3.421755 3.793017 4.038893 11 12 13 14 15 11 H 0.000000 12 H 2.503510 0.000000 13 H 1.767611 2.509689 0.000000 14 H 2.878772 4.204633 2.268018 0.000000 15 C 4.903311 4.693936 5.974187 5.973230 0.000000 16 C 3.536477 4.532534 4.891319 4.569026 2.288942 17 C 3.073713 3.713144 4.568751 4.891557 2.288939 18 H 5.871384 5.650505 7.030541 7.029707 1.096859 19 H 3.669138 5.132647 4.974067 4.262840 3.259382 20 H 2.621018 3.432528 4.261981 4.974739 3.259379 21 H 5.050399 4.434011 5.818541 5.816950 1.098209 22 O 4.038432 3.796390 5.287392 5.765746 1.458307 23 O 4.649209 5.112001 5.766264 5.286857 1.458309 16 17 18 19 20 16 C 0.000000 17 C 1.345415 0.000000 18 H 3.011227 3.011225 0.000000 19 H 1.067222 2.245050 3.919208 0.000000 20 H 2.245053 1.067225 3.919210 2.899692 0.000000 21 H 2.976087 2.976079 1.868767 3.874982 3.874965 22 O 2.260557 1.403624 2.082215 3.321175 2.064669 23 O 1.403631 2.260559 2.082215 2.064677 3.321181 21 22 23 21 H 0.000000 22 O 2.083554 0.000000 23 O 2.083563 2.333817 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): 1.7572906 0.8213125 0.7920726 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 364.2317240417 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000377 0.000000 0.000189 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557172413109E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.60D-08 Max=6.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-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 0.000370106 0.000000471 0.000189580 2 6 0.000369657 0.000000041 0.000189142 3 6 0.000355340 0.000000627 0.000176743 4 6 0.000290318 0.000000607 0.000129676 5 6 0.000287010 -0.000000508 0.000127348 6 6 0.000354810 -0.000000233 0.000176488 7 1 0.000033902 0.000000224 0.000017667 8 1 0.000033718 -0.000000159 0.000017544 9 1 0.000031814 -0.000000165 0.000016272 10 1 0.000019125 -0.000000364 0.000013860 11 1 0.000018298 0.000000772 0.000013929 12 1 0.000031810 0.000000205 0.000016298 13 1 0.000023067 -0.000000211 0.000003801 14 1 0.000023610 -0.000000073 0.000004580 15 6 -0.000204904 -0.000000230 -0.000052267 16 6 -0.000492117 -0.000000094 -0.000271930 17 6 -0.000492498 -0.000000338 -0.000272141 18 1 -0.000008430 -0.000000029 0.000015785 19 1 -0.000049685 -0.000001106 -0.000027472 20 1 -0.000049778 0.000001084 -0.000027501 21 1 -0.000002560 0.000000010 -0.000021820 22 8 -0.000471716 0.000005302 -0.000217952 23 8 -0.000470895 -0.000005834 -0.000217628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492498 RMS 0.000174088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005932957 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.79909 # 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 0.824062 -0.734932 1.528406 2 6 0 0.821399 0.726961 1.532219 3 6 0 1.498452 1.420652 0.605287 4 6 0 2.310527 0.775500 -0.478064 5 6 0 2.312321 -0.767571 -0.482850 6 6 0 1.503286 -1.421310 0.597627 7 1 0 0.247663 -1.232799 2.304981 8 1 0 0.242927 1.218677 2.311164 9 1 0 1.497477 2.509312 0.589173 10 1 0 1.947575 1.144005 -1.459922 11 1 0 1.948672 -1.130852 -1.466408 12 1 0 1.506295 -2.509866 0.575856 13 1 0 3.359736 -1.129165 -0.401625 14 1 0 3.356972 1.139040 -0.392942 15 6 0 -2.471946 -0.002712 0.351883 16 6 0 -1.108247 0.675002 -1.356973 17 6 0 -1.106832 -0.670416 -1.359777 18 1 0 -3.563997 -0.003647 0.249526 19 1 0 -0.639576 1.453752 -1.916338 20 1 0 -0.636520 -1.445844 -1.922374 21 1 0 -2.071756 -0.004433 1.374620 22 8 0 -1.944641 -1.167594 -0.349346 23 8 0 -1.947099 1.166198 -0.344474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461901 0.000000 3 C 2.439978 1.341198 0.000000 4 C 2.918374 2.502219 1.499778 0.000000 5 C 2.502226 2.918387 2.575800 1.543080 0.000000 6 C 1.341198 2.439980 2.841977 2.575796 1.499781 7 H 1.087739 2.183344 3.390315 4.004249 3.500179 8 H 2.183350 1.087736 2.127712 3.500168 4.004260 9 H 3.443946 2.126779 1.088779 2.192293 3.542763 10 H 3.704428 3.224144 2.131509 1.109763 2.177575 11 H 3.223417 3.703239 3.317347 2.177600 1.109775 12 H 2.126778 3.443946 3.930636 3.542763 2.192288 13 H 3.210931 3.691627 3.313580 2.175874 1.111047 14 H 3.690390 3.210169 2.128347 1.111059 2.175901 15 C 3.575475 3.573756 4.225428 4.915941 4.916401 16 C 3.747953 3.474717 3.346840 3.531374 3.813843 17 C 3.474783 3.746248 3.875764 3.813979 3.531154 18 H 4.628756 4.627179 5.271014 5.970468 5.970852 19 H 4.335763 3.815130 3.306184 3.351383 3.962684 20 H 3.813998 4.333684 4.377668 3.963015 3.350812 21 H 2.990492 2.988330 3.920348 4.821322 4.822106 22 O 3.373258 3.844555 4.411942 4.679599 4.277800 23 O 3.847247 3.373348 3.583101 4.277601 4.679879 6 7 8 9 10 6 C 0.000000 7 H 2.127718 0.000000 8 H 3.390317 2.451488 0.000000 9 H 3.930635 4.302257 2.490961 0.000000 10 H 3.318394 4.765857 4.139142 2.503087 0.000000 11 H 2.131426 4.138502 4.764442 4.204734 2.274867 12 H 1.088777 2.490969 4.302258 5.019203 4.205935 13 H 2.128440 4.125706 4.752482 4.205734 2.877758 14 H 3.312517 4.751022 4.125022 2.509963 1.767730 15 C 4.227917 3.567069 3.563862 4.703497 4.912206 16 C 3.877511 4.346044 3.946705 3.733895 3.093318 17 C 3.347833 3.947325 4.343539 4.548791 3.554090 18 H 5.273358 4.501607 4.498566 5.661169 5.883600 19 H 4.379254 5.081759 4.325026 3.458148 2.645300 20 H 3.306021 4.324083 5.078971 5.148307 3.687645 21 H 3.923288 2.784629 2.780444 4.435681 5.050600 22 O 3.584597 3.443240 4.190234 5.123342 4.661140 23 O 4.414511 4.194255 3.442583 3.813234 4.051321 11 12 13 14 15 11 H 0.000000 12 H 2.503641 0.000000 13 H 1.767729 2.509392 0.000000 14 H 2.878897 4.204532 2.268223 0.000000 15 C 4.911288 4.707694 5.987085 5.986205 0.000000 16 C 3.552160 4.551378 4.912289 4.591608 2.288921 17 C 3.091840 3.736132 4.591158 4.912682 2.288918 18 H 5.882563 5.665288 7.044775 7.044026 1.096838 19 H 3.685329 5.150346 4.996030 4.288610 3.259400 20 H 2.643925 3.459039 4.287542 4.996875 3.259396 21 H 5.050159 4.440458 5.824188 5.822619 1.098247 22 O 4.050564 3.816629 5.304774 5.781831 1.458329 23 O 4.659636 5.127025 5.782253 5.304362 1.458330 16 17 18 19 20 16 C 0.000000 17 C 1.345422 0.000000 18 H 3.011994 3.011992 0.000000 19 H 1.067236 2.245034 3.920104 0.000000 20 H 2.245038 1.067238 3.920103 2.899604 0.000000 21 H 2.975161 2.975154 1.868856 3.873996 3.873982 22 O 2.260537 1.403596 2.082242 3.321162 2.064709 23 O 1.403603 2.260540 2.082242 2.064718 3.321167 21 22 23 21 H 0.000000 22 O 2.083545 0.000000 23 O 2.083555 2.333798 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): 1.7544352 0.8139205 0.7857714 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 363.7202504885 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000372 0.000000 0.000184 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558182157561E-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.50D-08 Max=6.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-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 0.000322228 0.000000368 0.000164693 2 6 0.000321367 0.000000107 0.000163973 3 6 0.000307320 0.000000546 0.000151944 4 6 0.000252969 0.000000577 0.000112732 5 6 0.000249233 -0.000000518 0.000110060 6 6 0.000307315 -0.000000164 0.000151999 7 1 0.000029546 0.000000181 0.000015305 8 1 0.000029276 -0.000000114 0.000015134 9 1 0.000027336 -0.000000144 0.000013864 10 1 0.000017159 -0.000000244 0.000012000 11 1 0.000016186 0.000000726 0.000012125 12 1 0.000027428 0.000000193 0.000013954 13 1 0.000019883 -0.000000179 0.000003363 14 1 0.000020527 -0.000000141 0.000004300 15 6 -0.000181427 -0.000000208 -0.000049296 16 6 -0.000427735 -0.000000082 -0.000234284 17 6 -0.000428182 -0.000000368 -0.000234541 18 1 -0.000007089 -0.000000017 0.000012527 19 1 -0.000043439 -0.000001107 -0.000023429 20 1 -0.000043541 0.000001087 -0.000023457 21 1 -0.000003677 0.000000001 -0.000019362 22 8 -0.000406825 0.000004858 -0.000187002 23 8 -0.000405859 -0.000005356 -0.000186603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428182 RMS 0.000150843 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006226916 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.05700 # 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 0.834149 -0.734919 1.533518 2 6 0 0.831448 0.726965 1.537300 3 6 0 1.508025 1.420653 0.610032 4 6 0 2.318474 0.775501 -0.474510 5 6 0 2.320130 -0.767564 -0.479393 6 6 0 1.512866 -1.421299 0.602384 7 1 0 0.258661 -1.232716 2.310807 8 1 0 0.253803 1.218614 2.316896 9 1 0 1.507606 2.509324 0.594302 10 1 0 1.953640 1.143986 -1.455715 11 1 0 1.954276 -1.130651 -1.462245 12 1 0 1.516480 -2.509866 0.581039 13 1 0 3.367619 -1.129344 -0.400308 14 1 0 3.365039 1.139049 -0.391206 15 6 0 -2.477748 -0.002718 0.350370 16 6 0 -1.121528 0.674999 -1.364402 17 6 0 -1.120129 -0.670427 -1.367215 18 1 0 -3.570316 -0.003654 0.253890 19 1 0 -0.655086 1.453704 -1.925715 20 1 0 -0.652072 -1.445812 -1.931775 21 1 0 -2.071931 -0.004439 1.370923 22 8 0 -1.954172 -1.167592 -0.353704 23 8 0 -1.956604 1.166184 -0.348819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461892 0.000000 3 C 2.439964 1.341188 0.000000 4 C 2.918349 2.502195 1.499760 0.000000 5 C 2.502202 2.918363 2.575783 1.543074 0.000000 6 C 1.341187 2.439966 2.841966 2.575779 1.499762 7 H 1.087735 2.183289 3.390268 4.004217 3.500177 8 H 2.183295 1.087733 2.127740 3.500166 4.004228 9 H 3.443949 2.126790 1.088784 2.192260 3.542741 10 H 3.703925 3.223563 2.131297 1.109797 2.177509 11 H 3.222714 3.702533 3.317020 2.177539 1.109811 12 H 2.126788 3.443949 3.930635 3.542741 2.192256 13 H 3.211498 3.692204 3.313814 2.175925 1.111023 14 H 3.690761 3.210612 2.128445 1.111038 2.175956 15 C 3.592301 3.590546 4.240259 4.928468 4.928807 16 C 3.769679 3.498098 3.371785 3.554662 3.835262 17 C 3.498230 3.767965 3.897346 3.835573 3.554300 18 H 4.644514 4.642895 5.286306 5.984605 5.984866 19 H 4.355937 3.838021 3.333189 3.377575 3.984695 20 H 3.836988 4.353880 4.398115 3.985222 3.376895 21 H 3.000890 2.998707 3.927585 4.825928 4.826617 22 O 3.394635 3.863279 4.428838 4.695286 4.294820 23 O 3.865966 3.394642 3.603859 4.294732 4.695411 6 7 8 9 10 6 C 0.000000 7 H 2.127746 0.000000 8 H 3.390270 2.451343 0.000000 9 H 3.930635 4.302222 2.491040 0.000000 10 H 3.318244 4.765329 4.138552 2.503131 0.000000 11 H 2.131200 4.137808 4.763671 4.204559 2.274647 12 H 1.088782 2.491048 4.302223 5.019215 4.205962 13 H 2.128553 4.126312 4.753099 4.205806 2.877717 14 H 3.312574 4.751392 4.125522 2.509768 1.767838 15 C 4.242745 3.583873 3.580538 4.717298 4.920780 16 C 3.899069 4.364797 3.967242 3.756808 3.112064 17 C 3.372801 3.968006 4.362205 4.567641 3.570431 18 H 5.288658 4.516920 4.513737 5.675934 5.895246 19 H 4.399653 5.099010 4.345238 3.484545 2.668759 20 H 3.333094 4.344461 5.096173 5.166079 3.704514 21 H 3.930510 2.797088 2.792805 4.442434 5.051137 22 O 3.605388 3.464172 4.207284 5.138320 4.672132 23 O 4.431374 4.211381 3.463335 3.833308 4.063954 11 12 13 14 15 11 H 0.000000 12 H 2.503779 0.000000 13 H 1.767838 2.509102 0.000000 14 H 2.879048 4.204404 2.268413 0.000000 15 C 4.919415 4.721532 6.000093 5.999310 0.000000 16 C 3.567984 4.570250 4.933312 4.614296 2.288903 17 C 3.110113 3.759114 4.613610 4.933915 2.288899 18 H 5.893756 5.680108 7.059044 7.058404 1.096820 19 H 3.701685 5.168114 5.018084 4.314525 3.259421 20 H 2.666990 3.485550 4.313173 5.019167 3.259416 21 H 5.050301 4.447221 5.830212 5.828662 1.098281 22 O 4.062782 3.836779 5.322133 5.797931 1.458349 23 O 4.670134 5.142013 5.798228 5.321881 1.458351 16 17 18 19 20 16 C 0.000000 17 C 1.345429 0.000000 18 H 3.012641 3.012638 0.000000 19 H 1.067250 2.245021 3.920859 0.000000 20 H 2.245025 1.067252 3.920855 2.899524 0.000000 21 H 2.974375 2.974368 1.868936 3.873171 3.873160 22 O 2.260519 1.403569 2.082269 3.321150 2.064746 23 O 1.403575 2.260521 2.082269 2.064756 3.321155 21 22 23 21 H 0.000000 22 O 2.083539 0.000000 23 O 2.083548 2.333782 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): 1.7516545 0.8066063 0.7795058 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 363.2119808592 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559054736505E-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=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.41D-08 Max=6.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-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 0.000278301 0.000000290 0.000141858 2 6 0.000276931 0.000000162 0.000140777 3 6 0.000263853 0.000000486 0.000129671 4 6 0.000219532 0.000000520 0.000097797 5 6 0.000215129 -0.000000520 0.000094611 6 6 0.000264457 -0.000000108 0.000130077 7 1 0.000025540 0.000000146 0.000013137 8 1 0.000025157 -0.000000073 0.000012906 9 1 0.000023309 -0.000000120 0.000011719 10 1 0.000015409 -0.000000117 0.000010312 11 1 0.000014225 0.000000708 0.000010517 12 1 0.000023515 0.000000183 0.000011881 13 1 0.000017002 -0.000000171 0.000002944 14 1 0.000017804 -0.000000208 0.000004106 15 6 -0.000158531 -0.000000187 -0.000045207 16 6 -0.000369779 -0.000000076 -0.000200687 17 6 -0.000370290 -0.000000401 -0.000200982 18 1 -0.000005678 -0.000000007 0.000009983 19 1 -0.000037828 -0.000001117 -0.000019816 20 1 -0.000037948 0.000001101 -0.000019848 21 1 -0.000004289 -0.000000010 -0.000017202 22 8 -0.000348472 0.000004522 -0.000159520 23 8 -0.000347350 -0.000005000 -0.000159032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370290 RMS 0.000129845 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006665113 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.31491 # 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 0.844255 -0.734906 1.538623 2 6 0 0.841488 0.726970 1.542353 3 6 0 1.517564 1.420655 0.614731 4 6 0 2.326498 0.775503 -0.470918 5 6 0 2.327961 -0.767557 -0.475939 6 6 0 1.522439 -1.421287 0.607115 7 1 0 0.269680 -1.232635 2.316626 8 1 0 0.264625 1.218555 2.322564 9 1 0 1.517629 2.509335 0.599330 10 1 0 1.959967 1.144016 -1.451516 11 1 0 1.959930 -1.130420 -1.458101 12 1 0 1.526628 -2.509865 0.586171 13 1 0 3.375508 -1.129555 -0.398977 14 1 0 3.373185 1.139012 -0.389258 15 6 0 -2.483629 -0.002725 0.348787 16 6 0 -1.134847 0.674993 -1.371820 17 6 0 -1.133470 -0.670439 -1.374645 18 1 0 -3.576668 -0.003656 0.257967 19 1 0 -0.670668 1.453658 -1.935089 20 1 0 -0.667712 -1.445786 -1.941182 21 1 0 -2.072418 -0.004449 1.367212 22 8 0 -1.963663 -1.167592 -0.358008 23 8 0 -1.966060 1.166169 -0.353106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461884 0.000000 3 C 2.439952 1.341179 0.000000 4 C 2.918327 2.502173 1.499742 0.000000 5 C 2.502181 2.918341 2.575767 1.543069 0.000000 6 C 1.341178 2.439954 2.841956 2.575763 1.499745 7 H 1.087732 2.183236 3.390223 4.004188 3.500177 8 H 2.183241 1.087729 2.127768 3.500165 4.004200 9 H 3.443952 2.126801 1.088789 2.192230 3.542719 10 H 3.703525 3.223069 2.131109 1.109829 2.177448 11 H 3.222036 3.701828 3.316670 2.177485 1.109845 12 H 2.126800 3.443951 3.930634 3.542721 2.192225 13 H 3.212053 3.692791 3.314080 2.175970 1.111000 14 H 3.691040 3.210979 2.128531 1.111018 2.176008 15 C 3.609240 3.607417 4.255149 4.941142 4.941310 16 C 3.791482 3.521506 3.396716 3.578077 3.856759 17 C 3.521744 3.789734 3.918963 3.857311 3.577514 18 H 4.660405 4.658708 5.301617 5.998811 5.998900 19 H 4.376241 3.860996 3.360213 3.403923 4.006830 20 H 3.860108 4.374193 4.418665 4.007629 3.403084 21 H 3.011633 3.009401 3.935114 4.830891 4.831446 22 O 3.415967 3.881960 4.445693 4.711035 4.311841 23 O 3.884662 3.415843 3.624515 4.311909 4.710945 6 7 8 9 10 6 C 0.000000 7 H 2.127774 0.000000 8 H 3.390225 2.451203 0.000000 9 H 3.930633 4.302188 2.491118 0.000000 10 H 3.318159 4.764918 4.138046 2.503144 0.000000 11 H 2.130990 4.137144 4.762895 4.204339 2.274445 12 H 1.088787 2.491126 4.302188 5.019225 4.206043 13 H 2.128660 4.126899 4.753735 4.205930 2.877624 14 H 3.312575 4.751659 4.125948 2.509617 1.767937 15 C 4.257656 3.600803 3.597252 4.731098 4.929671 16 C 3.920681 4.383649 3.987788 3.779665 3.131168 17 C 3.397793 3.988781 4.380904 4.586487 3.587132 18 H 5.304005 4.532423 4.529006 5.690651 5.907099 19 H 4.420162 5.116396 4.365507 3.510894 2.692576 20 H 3.360234 4.364982 5.113462 5.183907 3.721766 21 H 3.938041 2.809849 2.805389 4.449403 5.052161 22 O 3.626117 3.485071 4.224267 5.153221 4.683393 23 O 4.448211 4.228507 3.483951 3.853222 4.076848 11 12 13 14 15 11 H 0.000000 12 H 2.503931 0.000000 13 H 1.767938 2.508810 0.000000 14 H 2.879241 4.204228 2.268588 0.000000 15 C 4.927653 4.735427 6.013185 6.012533 0.000000 16 C 3.583938 4.589172 4.954404 4.637143 2.288887 17 C 3.128526 3.782117 4.636119 4.955304 2.288884 18 H 5.904948 5.694948 7.073329 7.072838 1.096806 19 H 3.718202 5.185979 5.040255 4.340661 3.259444 20 H 2.690228 3.512109 4.338897 5.041675 3.259438 21 H 5.050746 4.454241 5.836539 5.835005 1.098311 22 O 4.075067 3.856851 5.339464 5.814064 1.458369 23 O 4.680677 5.156970 5.814190 5.339437 1.458371 16 17 18 19 20 16 C 0.000000 17 C 1.345436 0.000000 18 H 3.013181 3.013177 0.000000 19 H 1.067265 2.245011 3.921491 0.000000 20 H 2.245015 1.067267 3.921482 2.899452 0.000000 21 H 2.973714 2.973708 1.869009 3.872489 3.872482 22 O 2.260502 1.403542 2.082297 3.321140 2.064781 23 O 1.403548 2.260504 2.082296 2.064791 3.321145 21 22 23 21 H 0.000000 22 O 2.083534 0.000000 23 O 2.083544 2.333768 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): 1.7489474 0.7993717 0.7732788 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 362.7070908874 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 -0.000001 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559803575053E-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=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.32D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.42D-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 0.000238224 0.000000233 0.000121048 2 6 0.000236167 0.000000209 0.000119473 3 6 0.000224594 0.000000451 0.000109703 4 6 0.000189770 0.000000433 0.000084727 5 6 0.000184321 -0.000000523 0.000080751 6 6 0.000225962 -0.000000062 0.000110540 7 1 0.000021885 0.000000118 0.000011163 8 1 0.000021346 -0.000000031 0.000010852 9 1 0.000019687 -0.000000094 0.000009809 10 1 0.000013881 0.000000027 0.000008772 11 1 0.000012381 0.000000728 0.000009095 12 1 0.000020040 0.000000175 0.000010065 13 1 0.000014382 -0.000000187 0.000002512 14 1 0.000015426 -0.000000280 0.000004009 15 6 -0.000136505 -0.000000181 -0.000040404 16 6 -0.000317788 -0.000000080 -0.000170758 17 6 -0.000318382 -0.000000432 -0.000171113 18 1 -0.000004220 0.000000003 0.000008012 19 1 -0.000032816 -0.000001139 -0.000016595 20 1 -0.000032955 0.000001132 -0.000016629 21 1 -0.000004519 -0.000000022 -0.000015328 22 8 -0.000296101 0.000004284 -0.000135146 23 8 -0.000294780 -0.000004762 -0.000134558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318382 RMS 0.000110933 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007296534 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.57283 # 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 0.854365 -0.734891 1.543712 2 6 0 0.851481 0.726978 1.547353 3 6 0 1.527058 1.420659 0.619375 4 6 0 2.334635 0.775506 -0.467261 5 6 0 2.335809 -0.767548 -0.472491 6 6 0 1.532010 -1.421274 0.611824 7 1 0 0.280708 -1.232555 2.322430 8 1 0 0.275325 1.218501 2.328119 9 1 0 1.527522 2.509346 0.604240 10 1 0 1.966665 1.144122 -1.447314 11 1 0 1.965592 -1.130129 -1.453973 12 1 0 1.536761 -2.509861 0.591273 13 1 0 3.383392 -1.129823 -0.397673 14 1 0 3.381451 1.138901 -0.386998 15 6 0 -2.489549 -0.002733 0.347167 16 6 0 -1.148222 0.674985 -1.379241 17 6 0 -1.146877 -0.670454 -1.382083 18 1 0 -3.583019 -0.003652 0.261844 19 1 0 -0.686351 1.453612 -1.944485 20 1 0 -0.683475 -1.445766 -1.950624 21 1 0 -2.073122 -0.004467 1.363499 22 8 0 -1.973110 -1.167595 -0.362257 23 8 0 -1.975460 1.166155 -0.357330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461876 0.000000 3 C 2.439940 1.341171 0.000000 4 C 2.918307 2.502153 1.499726 0.000000 5 C 2.502163 2.918323 2.575752 1.543064 0.000000 6 C 1.341171 2.439942 2.841946 2.575748 1.499730 7 H 1.087728 2.183185 3.390181 4.004161 3.500179 8 H 2.183191 1.087726 2.127795 3.500165 4.004173 9 H 3.443955 2.126812 1.088793 2.192201 3.542699 10 H 3.703260 3.222681 2.130945 1.109857 2.177391 11 H 3.221359 3.701087 3.316263 2.177439 1.109879 12 H 2.126811 3.443955 3.930632 3.542702 2.192196 13 H 3.212620 3.693428 3.314411 2.176009 1.110978 14 H 3.691193 3.211252 2.128602 1.111000 2.176058 15 C 3.626229 3.624280 4.270044 4.953958 4.953873 16 C 3.813367 3.544922 3.421640 3.601681 3.878346 17 C 3.545335 3.811541 3.940624 3.879256 3.600817 18 H 4.676353 4.674521 5.316895 6.013095 6.012928 19 H 4.396689 3.884051 3.387277 3.430506 4.029115 20 H 3.883386 4.394628 4.439341 4.030311 3.429421 21 H 3.022610 3.020284 3.942842 4.836152 4.836509 22 O 3.437233 3.900555 4.462492 4.726874 4.328853 23 O 3.903312 3.436901 3.645045 4.329158 4.726469 6 7 8 9 10 6 C 0.000000 7 H 2.127802 0.000000 8 H 3.390182 2.451069 0.000000 9 H 3.930630 4.302156 2.491192 0.000000 10 H 3.318167 4.764663 4.137639 2.503109 0.000000 11 H 2.130793 4.136489 4.762068 4.204037 2.274261 12 H 1.088792 2.491201 4.302155 5.019232 4.206215 13 H 2.128766 4.127488 4.754435 4.206143 2.877445 14 H 3.312488 4.751780 4.126284 2.509527 1.768026 15 C 4.272614 3.617796 3.613878 4.744838 4.938955 16 C 3.942371 4.402604 4.008294 3.802458 3.150753 17 C 3.422839 4.009660 4.399593 4.605325 3.604314 18 H 5.319366 4.548033 4.544224 5.705262 5.919256 19 H 4.440812 5.133932 4.385800 3.537203 2.716883 20 H 3.387494 4.385670 5.130816 5.201803 3.739530 21 H 3.945798 2.822811 2.818040 4.456497 5.053692 22 O 3.646786 3.505918 4.241113 5.168021 4.695020 23 O 4.465018 4.245611 3.504342 3.872939 4.090097 11 12 13 14 15 11 H 0.000000 12 H 2.504114 0.000000 13 H 1.768029 2.508498 0.000000 14 H 2.879512 4.203969 2.268750 0.000000 15 C 4.935930 4.749363 6.026322 6.025858 0.000000 16 C 3.599981 4.608178 4.975574 4.660226 2.288874 17 C 3.147051 3.805189 4.658692 4.976918 2.288871 18 H 5.916085 5.709795 7.087602 7.087331 1.096794 19 H 3.734852 5.203980 5.062566 4.367129 3.259468 20 H 2.713641 3.538783 4.364732 5.064490 3.259462 21 H 5.051383 4.461455 5.843089 5.841566 1.098337 22 O 4.087373 3.876866 5.356752 5.830254 1.458388 23 O 4.691208 5.171908 5.830131 5.357062 1.458391 16 17 18 19 20 16 C 0.000000 17 C 1.345443 0.000000 18 H 3.013626 3.013621 0.000000 19 H 1.067280 2.245002 3.922014 0.000000 20 H 2.245007 1.067281 3.921998 2.899386 0.000000 21 H 2.973166 2.973162 1.869073 3.871936 3.871934 22 O 2.260486 1.403516 2.082324 3.321133 2.064812 23 O 1.403521 2.260487 2.082323 2.064823 3.321136 21 22 23 21 H 0.000000 22 O 2.083531 0.000000 23 O 2.083542 2.333757 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): 1.7463131 0.7922189 0.7670939 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 362.2057803040 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 -0.000001 -0.000030 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560441150211E-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=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.95D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.24D-08 Max=6.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-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 0.000201922 0.000000211 0.000102262 2 6 0.000198864 0.000000246 0.000099956 3 6 0.000189184 0.000000445 0.000091817 4 6 0.000163529 0.000000305 0.000073438 5 6 0.000156392 -0.000000539 0.000068197 6 6 0.000191594 -0.000000024 0.000093243 7 1 0.000018588 0.000000101 0.000009391 8 1 0.000017809 0.000000010 0.000008957 9 1 0.000016420 -0.000000063 0.000008098 10 1 0.000012601 0.000000207 0.000007361 11 1 0.000010606 0.000000807 0.000007867 12 1 0.000016986 0.000000174 0.000008492 13 1 0.000011958 -0.000000231 0.000002020 14 1 0.000013391 -0.000000375 0.000004039 15 6 -0.000115545 -0.000000191 -0.000035210 16 6 -0.000271328 -0.000000091 -0.000144154 17 6 -0.000272042 -0.000000475 -0.000144606 18 1 -0.000002728 0.000000010 0.000006499 19 1 -0.000028364 -0.000001176 -0.000013722 20 1 -0.000028527 0.000001184 -0.000013754 21 1 -0.000004471 -0.000000035 -0.000013732 22 8 -0.000249222 0.000004140 -0.000113596 23 8 -0.000247618 -0.000004640 -0.000112862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272042 RMS 0.000093960 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008202596 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.83074 # 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 0.864468 -0.734873 1.548779 2 6 0 0.861377 0.726990 1.552263 3 6 0 1.536483 1.420665 0.623948 4 6 0 2.342945 0.775512 -0.463494 5 6 0 2.343653 -0.767538 -0.469062 6 6 0 1.541591 -1.421258 0.616523 7 1 0 0.291750 -1.232474 2.328223 8 1 0 0.285800 1.218456 2.333488 9 1 0 1.537234 2.509359 0.608995 10 1 0 1.973922 1.144359 -1.443093 11 1 0 1.971149 -1.129723 -1.449862 12 1 0 1.546924 -2.509854 0.596379 13 1 0 3.391235 -1.130205 -0.396498 14 1 0 3.389908 1.138662 -0.384247 15 6 0 -2.495456 -0.002743 0.345547 16 6 0 -1.161674 0.674974 -1.386684 17 6 0 -1.160373 -0.670473 -1.389553 18 1 0 -3.589325 -0.003638 0.265622 19 1 0 -0.702170 1.453564 -1.953933 20 1 0 -0.699412 -1.445755 -1.960143 21 1 0 -2.073931 -0.004498 1.359800 22 8 0 -1.982507 -1.167602 -0.366448 23 8 0 -1.984788 1.166139 -0.361482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461870 0.000000 3 C 2.439930 1.341165 0.000000 4 C 2.918287 2.502134 1.499711 0.000000 5 C 2.502147 2.918306 2.575738 1.543060 0.000000 6 C 1.341164 2.439932 2.841937 2.575734 1.499716 7 H 1.087725 2.183137 3.390141 4.004134 3.500182 8 H 2.183143 1.087722 2.127821 3.500165 4.004150 9 H 3.443958 2.126823 1.088797 2.192175 3.542679 10 H 3.703201 3.222438 2.130810 1.109882 2.177334 11 H 3.220637 3.700234 3.315735 2.177400 1.109912 12 H 2.126822 3.443958 3.930629 3.542684 2.192169 13 H 3.213245 3.694188 3.314868 2.176041 1.110955 14 H 3.691147 3.211388 2.128653 1.110986 2.176108 15 C 3.643196 3.641017 4.284872 4.966926 4.966435 16 C 3.835344 3.568312 3.446555 3.625568 3.900023 17 C 3.569023 3.833360 3.962331 3.901499 3.624213 18 H 4.692278 4.690204 5.332068 6.027480 6.026901 19 H 4.417307 3.907172 3.414398 3.457439 4.051564 20 H 3.906867 4.415187 4.460170 4.053384 3.455943 21 H 3.033703 3.031196 3.950653 4.841654 4.841695 22 O 3.458413 3.919006 4.479207 4.742852 4.345830 23 O 3.921888 3.457734 3.665406 4.346524 4.741948 6 7 8 9 10 6 C 0.000000 7 H 2.127829 0.000000 8 H 3.390142 2.450942 0.000000 9 H 3.930626 4.302126 2.491263 0.000000 10 H 3.318330 4.764646 4.137367 2.502996 0.000000 11 H 2.130602 4.135803 4.761101 4.203581 2.274093 12 H 1.088796 2.491274 4.302124 5.019238 4.206547 13 H 2.128875 4.128119 4.755287 4.206514 2.877112 14 H 3.312251 4.751669 4.126492 2.509530 1.768107 15 C 4.287582 3.634799 3.630237 4.758429 4.948779 16 C 3.964172 4.421689 4.028676 3.825155 3.171035 17 C 3.447989 4.030678 4.418200 4.624133 3.622193 18 H 5.334705 4.563673 4.559186 5.719674 5.931890 19 H 4.461648 5.151654 4.406056 3.563458 2.741903 20 H 3.414953 4.406583 5.148196 5.219769 3.758024 21 H 3.953690 2.835880 2.830550 4.463597 5.055808 22 O 3.667402 3.526713 4.257715 5.182674 4.707192 23 O 4.481792 4.262685 3.524368 3.892390 4.103868 11 12 13 14 15 11 H 0.000000 12 H 2.504363 0.000000 13 H 1.768113 2.508131 0.000000 14 H 2.879928 4.203556 2.268901 0.000000 15 C 4.944102 4.763335 6.039448 6.039281 0.000000 16 C 3.616006 4.627328 4.996811 4.683672 2.288864 17 C 3.165593 3.828407 4.681308 4.998866 2.288860 18 H 5.927042 5.724646 7.101815 7.101892 1.096785 19 H 3.751545 5.222183 5.085020 4.394107 3.259496 20 H 2.737181 3.565688 4.390667 5.087750 3.259488 21 H 5.052030 4.468804 5.849773 5.848252 1.098361 22 O 4.099588 3.896866 5.373957 5.846539 1.458406 23 O 4.701594 5.186850 5.846028 5.374814 1.458410 16 17 18 19 20 16 C 0.000000 17 C 1.345450 0.000000 18 H 3.013988 3.013981 0.000000 19 H 1.067295 2.244996 3.922439 0.000000 20 H 2.245002 1.067296 3.922414 2.899328 0.000000 21 H 2.972721 2.972718 1.869130 3.871498 3.871504 22 O 2.260472 1.403490 2.082352 3.321126 2.064840 23 O 1.403495 2.260472 2.082350 2.064853 3.321129 21 22 23 21 H 0.000000 22 O 2.083531 0.000000 23 O 2.083543 2.333747 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): 1.7437512 0.7851511 0.7609553 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 361.7083181831 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 -0.000001 -0.000029 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560979082996E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.72D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.91D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.15D-08 Max=6.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.22D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-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 0.000169385 0.000000230 0.000085542 2 6 0.000164732 0.000000280 0.000082061 3 6 0.000157206 0.000000473 0.000075761 4 6 0.000140823 0.000000112 0.000063957 5 6 0.000130811 -0.000000589 0.000056588 6 6 0.000161223 0.000000018 0.000078080 7 1 0.000015673 0.000000099 0.000007832 8 1 0.000014508 0.000000054 0.000007203 9 1 0.000013453 -0.000000027 0.000006549 10 1 0.000011643 0.000000449 0.000006068 11 1 0.000008821 0.000000997 0.000006875 12 1 0.000014347 0.000000189 0.000007159 13 1 0.000009614 -0.000000314 0.000001378 14 1 0.000011706 -0.000000529 0.000004265 15 6 -0.000095782 -0.000000221 -0.000029876 16 6 -0.000230008 -0.000000119 -0.000120559 17 6 -0.000230890 -0.000000537 -0.000121147 18 1 -0.000001196 0.000000018 0.000005353 19 1 -0.000024435 -0.000001230 -0.000011151 20 1 -0.000024639 0.000001267 -0.000011181 21 1 -0.000004229 -0.000000055 -0.000012420 22 8 -0.000207395 0.000004089 -0.000094650 23 8 -0.000205370 -0.000004655 -0.000093684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230890 RMS 0.000078793 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009525208 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 11.08865 # 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 0.874567 -0.734848 1.553831 2 6 0 0.871088 0.727009 1.557023 3 6 0 1.545788 1.420676 0.628415 4 6 0 2.351537 0.775519 -0.459535 5 6 0 2.351426 -0.767525 -0.465697 6 6 0 1.551210 -1.421237 0.621238 7 1 0 0.302859 -1.232388 2.334050 8 1 0 0.295866 1.218422 2.338537 9 1 0 1.546655 2.509374 0.613516 10 1 0 1.982116 1.144846 -1.438825 11 1 0 1.976318 -1.129079 -1.445777 12 1 0 1.557212 -2.509842 0.601565 13 1 0 3.398942 -1.130818 -0.395712 14 1 0 3.398688 1.138174 -0.380649 15 6 0 -2.501287 -0.002757 0.343971 16 6 0 -1.175225 0.674956 -1.394169 17 6 0 -1.173993 -0.670498 -1.397081 18 1 0 -3.595529 -0.003610 0.269420 19 1 0 -0.718167 1.453512 -1.963468 20 1 0 -0.715595 -1.445756 -1.969793 21 1 0 -2.074710 -0.004551 1.356132 22 8 0 -1.991845 -1.167613 -0.370578 23 8 0 -1.994018 1.166120 -0.365549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461864 0.000000 3 C 2.439921 1.341159 0.000000 4 C 2.918268 2.502116 1.499697 0.000000 5 C 2.502133 2.918291 2.575724 1.543056 0.000000 6 C 1.341158 2.439922 2.841927 2.575720 1.499704 7 H 1.087721 2.183091 3.390105 4.004108 3.500186 8 H 2.183099 1.087719 2.127846 3.500164 4.004128 9 H 3.443961 2.126834 1.088800 2.192151 3.542658 10 H 3.703499 3.222433 2.130715 1.109903 2.177275 11 H 3.219770 3.699108 3.314948 2.177374 1.109948 12 H 2.126833 3.443961 3.930627 3.542666 2.192144 13 H 3.214028 3.695232 3.315590 2.176064 1.110932 14 H 3.690746 3.211291 2.128675 1.110976 2.176162 15 C 3.660069 3.657453 4.299521 4.980083 4.978880 16 C 3.857447 3.591607 3.471434 3.649891 3.921744 17 C 3.592858 3.855141 3.984075 3.924197 3.647667 18 H 4.708097 4.705570 5.347019 6.042020 6.040714 19 H 4.438143 3.930317 3.441573 3.484906 4.074152 20 H 3.930640 4.435865 4.481180 4.077039 3.482660 21 H 3.044775 3.041918 3.958390 4.847352 4.846841 22 O 3.479505 3.937210 4.495784 4.759059 4.362696 23 O 3.940366 3.478209 3.685511 4.364087 4.757299 6 7 8 9 10 6 C 0.000000 7 H 2.127856 0.000000 8 H 3.390104 2.450823 0.000000 9 H 3.930622 4.302098 2.491330 0.000000 10 H 3.318783 4.765053 4.137308 2.502732 0.000000 11 H 2.130404 4.135000 4.759801 4.202813 2.273943 12 H 1.088799 2.491345 4.302095 5.019242 4.207194 13 H 2.129000 4.128879 4.756483 4.207197 2.876478 14 H 3.311727 4.751138 4.126490 2.509698 1.768180 15 C 4.302522 3.651799 3.646043 4.771717 4.959461 16 C 3.986143 4.440980 4.048772 3.847664 3.192427 17 C 3.473321 4.051932 4.436592 4.642846 3.641187 18 H 5.349987 4.579303 4.573571 5.733720 5.945349 19 H 4.482740 5.169643 4.426146 3.589583 2.768041 20 H 3.442739 4.427848 5.165520 5.237778 3.777670 21 H 3.961612 2.848989 2.842606 4.470523 5.058729 22 O 3.687989 3.547516 4.273884 5.197082 4.720274 23 O 4.498534 4.279757 3.543781 3.911428 4.118497 11 12 13 14 15 11 H 0.000000 12 H 2.504748 0.000000 13 H 1.768190 2.507635 0.000000 14 H 2.880637 4.202832 2.269042 0.000000 15 C 4.951842 4.777368 6.052466 6.052809 0.000000 16 C 3.631725 4.646730 5.018041 4.707704 2.288857 17 C 3.183886 3.851916 4.703868 5.021339 2.288853 18 H 5.937513 5.739535 7.115871 7.116554 1.096779 19 H 3.768027 5.240698 5.107563 4.421906 3.259526 20 H 2.760666 3.593023 4.416597 5.111693 3.259515 21 H 5.052335 4.476239 5.856475 5.854940 1.098381 22 O 4.111430 3.916944 5.390971 5.862986 1.458424 23 O 4.711518 5.201850 5.861813 5.392800 1.458428 16 17 18 19 20 16 C 0.000000 17 C 1.345457 0.000000 18 H 3.014275 3.014266 0.000000 19 H 1.067311 2.244992 3.922780 0.000000 20 H 2.244999 1.067311 3.922738 2.899276 0.000000 21 H 2.972366 2.972366 1.869180 3.871162 3.871181 22 O 2.260458 1.403465 2.082379 3.321122 2.064865 23 O 1.403469 2.260457 2.082376 2.064881 3.321123 21 22 23 21 H 0.000000 22 O 2.083533 0.000000 23 O 2.083547 2.333740 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): 1.7412609 0.7781741 0.7548696 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 361.2151659032 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000360 0.000001 0.000167 Rot= 1.000000 -0.000002 -0.000027 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561428272541E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=6.07D-08 Max=5.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-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 0.000140776 0.000000320 0.000071070 2 6 0.000133325 0.000000313 0.000065515 3 6 0.000128149 0.000000545 0.000061165 4 6 0.000122032 -0.000000205 0.000056529 5 6 0.000106775 -0.000000704 0.000045290 6 6 0.000134899 0.000000076 0.000065025 7 1 0.000013212 0.000000135 0.000006514 8 1 0.000011366 0.000000097 0.000005532 9 1 0.000010696 0.000000012 0.000005101 10 1 0.000011214 0.000000788 0.000004949 11 1 0.000006889 0.000001436 0.000006283 12 1 0.000012156 0.000000244 0.000006084 13 1 0.000007072 -0.000000428 0.000000398 14 1 0.000010343 -0.000000846 0.000004847 15 6 -0.000077278 -0.000000299 -0.000024610 16 6 -0.000193443 -0.000000172 -0.000099641 17 6 -0.000194634 -0.000000633 -0.000100495 18 1 0.000000400 0.000000030 0.000004501 19 1 -0.000021005 -0.000001304 -0.000008843 20 1 -0.000021270 0.000001400 -0.000008859 21 1 -0.000003866 -0.000000090 -0.000011410 22 8 -0.000170266 0.000004127 -0.000078148 23 8 -0.000167544 -0.000004842 -0.000076796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194634 RMS 0.000065322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011543441 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.34655 # 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 0.884707 -0.734809 1.558909 2 6 0 0.880442 0.727042 1.561513 3 6 0 1.554856 1.420697 0.632694 4 6 0 2.360640 0.775530 -0.455206 5 6 0 2.358932 -0.767505 -0.462529 6 6 0 1.560938 -1.421207 0.626030 7 1 0 0.314226 -1.232286 2.340061 8 1 0 0.305143 1.218411 2.342994 9 1 0 1.555513 2.509396 0.617604 10 1 0 1.992099 1.145873 -1.434458 11 1 0 1.980352 -1.127902 -1.441748 12 1 0 1.567855 -2.509822 0.607012 13 1 0 3.406243 -1.131951 -0.396002 14 1 0 3.408083 1.137139 -0.375401 15 6 0 -2.506944 -0.002782 0.342498 16 6 0 -1.188889 0.674926 -1.401718 17 6 0 -1.187777 -0.670534 -1.404708 18 1 0 -3.601539 -0.003555 0.273388 19 1 0 -0.734371 1.453448 -1.973123 20 1 0 -0.732122 -1.445773 -1.979657 21 1 0 -2.075278 -0.004652 1.352520 22 8 0 -2.001104 -1.167636 -0.374641 23 8 0 -2.003097 1.166092 -0.369500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439914 1.341155 0.000000 4 C 2.918246 2.502097 1.499684 0.000000 5 C 2.502123 2.918278 2.575709 1.543053 0.000000 6 C 1.341154 2.439913 2.841918 2.575704 1.499694 7 H 1.087718 2.183049 3.390071 4.004079 3.500193 8 H 2.183060 1.087715 2.127869 3.500161 4.004106 9 H 3.443966 2.126845 1.088804 2.192131 3.542632 10 H 3.704528 3.222893 2.130687 1.109915 2.177207 11 H 3.218525 3.697322 3.313564 2.177370 1.109990 12 H 2.126845 3.443965 3.930624 3.542648 2.192120 13 H 3.215205 3.696943 3.316905 2.176069 1.110904 14 H 3.689603 3.210729 2.128641 1.110976 2.176230 15 C 3.676794 3.673285 4.313783 4.993543 4.990953 16 C 3.879751 3.614635 3.496161 3.674937 3.943313 17 C 3.616953 3.876753 4.005782 3.947647 3.671001 18 H 4.723738 4.720296 5.361530 6.056847 6.054123 19 H 4.459275 3.953345 3.468705 3.513223 4.096712 20 H 3.954877 4.456610 4.502365 4.101623 3.509464 21 H 3.055690 3.052104 3.965809 4.853238 4.851656 22 O 3.500552 3.954972 4.512100 4.775688 4.379240 23 O 3.958736 3.498052 3.705164 4.382018 4.772289 6 7 8 9 10 6 C 0.000000 7 H 2.127882 0.000000 8 H 3.390069 2.450715 0.000000 9 H 3.930615 4.302073 2.491392 0.000000 10 H 3.319851 4.766329 4.137659 2.502151 0.000000 11 H 2.130174 4.133878 4.757707 4.201351 2.273817 12 H 1.088803 2.491414 4.302069 5.019244 4.208526 13 H 2.129171 4.129972 4.758478 4.208563 2.875184 14 H 3.310581 4.749722 4.126077 2.510212 1.768245 15 C 4.317405 3.668915 3.660755 4.784379 4.971757 16 C 4.008377 4.460687 4.068215 3.869714 3.215828 17 C 3.498977 4.073681 4.454457 4.661260 3.662216 18 H 5.365190 4.595012 4.586789 5.747051 5.960429 19 H 4.504185 5.188090 4.445750 3.615309 2.796140 20 H 3.471071 4.449763 5.182577 5.255701 3.799375 21 H 3.969444 2.862177 2.853652 4.476962 5.063053 22 O 3.708610 3.568550 4.289235 5.211011 4.735103 23 O 4.515256 4.296966 3.562068 3.929701 4.134747 11 12 13 14 15 11 H 0.000000 12 H 2.505449 0.000000 13 H 1.768266 2.506838 0.000000 14 H 2.881999 4.201416 2.269184 0.000000 15 C 4.958352 4.791576 6.065161 6.066494 0.000000 16 C 3.646352 4.666611 5.038999 4.732771 2.288853 17 C 3.201187 3.876016 4.726035 5.044709 2.288848 18 H 5.946710 5.754590 7.129542 7.131404 1.096775 19 H 3.783577 5.259739 5.129940 4.451145 3.259559 20 H 2.783506 3.621180 4.442128 5.136766 3.259544 21 H 5.051511 4.483757 5.863037 5.861455 1.098400 22 O 4.122171 3.937331 5.407507 5.879736 1.458440 23 O 4.720168 5.217050 5.877300 5.411261 1.458447 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 3.014498 3.014484 0.000000 19 H 1.067327 2.244989 3.923051 0.000000 20 H 2.244998 1.067325 3.922978 2.899230 0.000000 21 H 2.972093 2.972097 1.869224 3.870916 3.870956 22 O 2.260445 1.403442 2.082406 3.321120 2.064885 23 O 1.403443 2.260442 2.082402 2.064909 3.321118 21 22 23 21 H 0.000000 22 O 2.083535 0.000000 23 O 2.083555 2.333734 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): 1.7388434 0.7713032 0.7488525 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 360.7274525947 Hartrees. Integral buffers will 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\jh6415\Transition Structures Comp Lab\Exercise 2\Endo TS IRC PM6 (correct direction).chk" B after Tr= 0.000360 0.000001 0.000166 Rot= 1.000000 -0.000004 -0.000025 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561799238294E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.99D-08 Max=5.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.33D-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 0.000116737 0.000000610 0.000059377 2 6 0.000103768 0.000000306 0.000049752 3 6 0.000101277 0.000000658 0.000047261 4 6 0.000108589 -0.000000786 0.000051841 5 6 0.000082826 -0.000000935 0.000032851 6 6 0.000113237 0.000000205 0.000054153 7 1 0.000011408 0.000000266 0.000005497 8 1 0.000008238 0.000000103 0.000003780 9 1 0.000007984 0.000000011 0.000003613 10 1 0.000011950 0.000001175 0.000004485 11 1 0.000004599 0.000002573 0.000006777 12 1 0.000010545 0.000000447 0.000005339 13 1 0.000003403 -0.000000449 -0.000001385 14 1 0.000008940 -0.000001706 0.000006158 15 6 -0.000060059 -0.000000465 -0.000019594 16 6 -0.000161350 -0.000000276 -0.000081106 17 6 -0.000163059 -0.000000804 -0.000082433 18 1 0.000002104 0.000000034 0.000003886 19 1 -0.000018050 -0.000001390 -0.000006756 20 1 -0.000018426 0.000001618 -0.000006733 21 1 -0.000003443 -0.000000152 -0.000010741 22 8 -0.000137631 0.000004242 -0.000064069 23 8 -0.000133587 -0.000005287 -0.000061955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163059 RMS 0.000053510 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 = 0.000000022 at pt 44 Maximum DWI gradient std dev = 0.014960672 at pt 386 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 11.60441 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001301 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006153 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05003 -11.60441 2 -0.04999 -11.34655 3 -0.04994 -11.08865 4 -0.04989 -10.83074 5 -0.04983 -10.57283 6 -0.04975 -10.31491 7 -0.04966 -10.05700 8 -0.04956 -9.79909 9 -0.04945 -9.54118 10 -0.04931 -9.28327 11 -0.04916 -9.02536 12 -0.04899 -8.76745 13 -0.04880 -8.50954 14 -0.04858 -8.25163 15 -0.04834 -7.99373 16 -0.04806 -7.73583 17 -0.04776 -7.47792 18 -0.04742 -7.22003 19 -0.04704 -6.96213 20 -0.04662 -6.70424 21 -0.04615 -6.44636 22 -0.04563 -6.18849 23 -0.04505 -5.93063 24 -0.04440 -5.67277 25 -0.04368 -5.41491 26 -0.04288 -5.15706 27 -0.04198 -4.89920 28 -0.04098 -4.64133 29 -0.03986 -4.38346 30 -0.03861 -4.12559 31 -0.03721 -3.86771 32 -0.03565 -3.60983 33 -0.03393 -3.35194 34 -0.03202 -3.09406 35 -0.02992 -2.83618 36 -0.02761 -2.57829 37 -0.02509 -2.32042 38 -0.02235 -2.06255 39 -0.01941 -1.80469 40 -0.01628 -1.54685 41 -0.01299 -1.28901 42 -0.00963 -1.03119 43 -0.00632 -0.77338 44 -0.00329 -0.51559 45 -0.00096 -0.25781 46 0.00000 0.00000 47 -0.00121 0.25790 48 -0.00503 0.51576 49 -0.01115 0.77362 50 -0.01886 1.03147 51 -0.02755 1.28932 52 -0.03678 1.54718 53 -0.04624 1.80504 54 -0.05567 2.06290 55 -0.06488 2.32077 56 -0.07366 2.57864 57 -0.08181 2.83651 58 -0.08913 3.09436 59 -0.09537 3.35218 60 -0.10035 3.60987 61 -0.10388 3.86709 62 -0.10600 4.12236 63 -0.10712 4.37555 64 -0.10766 4.63063 65 -0.10785 4.87107 66 -0.10790 5.12220 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884707 -0.734809 1.558909 2 6 0 0.880442 0.727042 1.561513 3 6 0 1.554856 1.420697 0.632694 4 6 0 2.360640 0.775530 -0.455206 5 6 0 2.358932 -0.767505 -0.462529 6 6 0 1.560938 -1.421207 0.626030 7 1 0 0.314226 -1.232286 2.340061 8 1 0 0.305143 1.218411 2.342994 9 1 0 1.555513 2.509396 0.617604 10 1 0 1.992099 1.145873 -1.434458 11 1 0 1.980352 -1.127902 -1.441748 12 1 0 1.567855 -2.509822 0.607012 13 1 0 3.406243 -1.131951 -0.396002 14 1 0 3.408083 1.137139 -0.375401 15 6 0 -2.506944 -0.002782 0.342498 16 6 0 -1.188889 0.674926 -1.401718 17 6 0 -1.187777 -0.670534 -1.404708 18 1 0 -3.601539 -0.003555 0.273388 19 1 0 -0.734371 1.453448 -1.973123 20 1 0 -0.732122 -1.445773 -1.979657 21 1 0 -2.075278 -0.004652 1.352520 22 8 0 -2.001104 -1.167636 -0.374641 23 8 0 -2.003097 1.166092 -0.369500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439914 1.341155 0.000000 4 C 2.918246 2.502097 1.499684 0.000000 5 C 2.502123 2.918278 2.575709 1.543053 0.000000 6 C 1.341154 2.439913 2.841918 2.575704 1.499694 7 H 1.087718 2.183049 3.390071 4.004079 3.500193 8 H 2.183060 1.087715 2.127869 3.500161 4.004106 9 H 3.443966 2.126845 1.088804 2.192131 3.542632 10 H 3.704528 3.222893 2.130687 1.109915 2.177207 11 H 3.218525 3.697322 3.313564 2.177370 1.109990 12 H 2.126845 3.443965 3.930624 3.542648 2.192120 13 H 3.215205 3.696943 3.316905 2.176069 1.110904 14 H 3.689603 3.210729 2.128641 1.110976 2.176230 15 C 3.676794 3.673285 4.313783 4.993543 4.990953 16 C 3.879751 3.614635 3.496161 3.674937 3.943313 17 C 3.616953 3.876753 4.005782 3.947647 3.671001 18 H 4.723738 4.720296 5.361530 6.056847 6.054123 19 H 4.459275 3.953345 3.468705 3.513223 4.096712 20 H 3.954877 4.456610 4.502365 4.101623 3.509464 21 H 3.055690 3.052104 3.965809 4.853238 4.851656 22 O 3.500552 3.954972 4.512100 4.775688 4.379240 23 O 3.958736 3.498052 3.705164 4.382018 4.772289 6 7 8 9 10 6 C 0.000000 7 H 2.127882 0.000000 8 H 3.390069 2.450715 0.000000 9 H 3.930615 4.302073 2.491392 0.000000 10 H 3.319851 4.766329 4.137659 2.502151 0.000000 11 H 2.130174 4.133878 4.757707 4.201351 2.273817 12 H 1.088803 2.491414 4.302069 5.019244 4.208526 13 H 2.129171 4.129972 4.758478 4.208563 2.875184 14 H 3.310581 4.749722 4.126077 2.510212 1.768245 15 C 4.317405 3.668915 3.660755 4.784379 4.971757 16 C 4.008377 4.460687 4.068215 3.869714 3.215828 17 C 3.498977 4.073681 4.454457 4.661260 3.662216 18 H 5.365190 4.595012 4.586789 5.747051 5.960429 19 H 4.504185 5.188090 4.445750 3.615309 2.796140 20 H 3.471071 4.449763 5.182577 5.255701 3.799375 21 H 3.969444 2.862177 2.853652 4.476962 5.063053 22 O 3.708610 3.568550 4.289235 5.211011 4.735103 23 O 4.515256 4.296966 3.562068 3.929701 4.134747 11 12 13 14 15 11 H 0.000000 12 H 2.505449 0.000000 13 H 1.768266 2.506838 0.000000 14 H 2.881999 4.201416 2.269184 0.000000 15 C 4.958352 4.791576 6.065161 6.066494 0.000000 16 C 3.646352 4.666611 5.038999 4.732771 2.288853 17 C 3.201187 3.876016 4.726035 5.044709 2.288848 18 H 5.946710 5.754590 7.129542 7.131404 1.096775 19 H 3.783577 5.259739 5.129940 4.451145 3.259559 20 H 2.783506 3.621180 4.442128 5.136766 3.259544 21 H 5.051511 4.483757 5.863037 5.861455 1.098400 22 O 4.122171 3.937331 5.407507 5.879736 1.458440 23 O 4.720168 5.217050 5.877300 5.411261 1.458447 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 3.014498 3.014484 0.000000 19 H 1.067327 2.244989 3.923051 0.000000 20 H 2.244998 1.067325 3.922978 2.899230 0.000000 21 H 2.972093 2.972097 1.869224 3.870916 3.870956 22 O 2.260445 1.403442 2.082406 3.321120 2.064885 23 O 1.403443 2.260442 2.082402 2.064909 3.321118 21 22 23 21 H 0.000000 22 O 2.083535 0.000000 23 O 2.083555 2.333734 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): 1.7388434 0.7713032 0.7488525 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17687 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58866 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46275 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19428 Alpha virt. eigenvalues -- 0.20492 0.20647 0.21213 0.21674 0.21721 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17687 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.01105 0.34784 0.00265 -0.07683 0.40377 2 1PX -0.00226 0.07013 -0.00041 0.00216 -0.00971 3 1PY 0.00209 0.04455 -0.00192 -0.01383 0.07104 4 1PZ -0.00342 -0.09676 -0.00129 -0.00304 0.01239 5 2 C 1S 0.01110 0.34784 -0.00281 -0.07713 0.40370 6 1PX -0.00227 0.07056 0.00039 0.00204 -0.00932 7 1PY -0.00206 -0.04380 -0.00192 0.01365 -0.07118 8 1PZ -0.00343 -0.09680 0.00132 -0.00291 0.01215 9 3 C 1S 0.00803 0.36478 -0.00439 -0.01923 0.07193 10 1PX -0.00264 -0.00111 0.00134 0.01911 -0.13459 11 1PY -0.00305 -0.11732 0.00000 0.00826 -0.03292 12 1PZ -0.00024 0.00273 0.00042 -0.03177 0.18292 13 4 C 1S 0.00657 0.37396 -0.00224 0.05244 -0.38717 14 1PX -0.00231 -0.04828 0.00092 0.00355 -0.04706 15 1PY -0.00092 -0.05394 -0.00133 -0.00917 0.07139 16 1PZ 0.00071 0.06443 -0.00018 -0.01476 0.06361 17 5 C 1S 0.00660 0.37397 0.00214 0.05286 -0.38711 18 1PX -0.00232 -0.04792 -0.00090 0.00344 -0.04714 19 1PY 0.00091 0.05343 -0.00135 0.00906 -0.07193 20 1PZ 0.00071 0.06511 0.00014 -0.01466 0.06301 21 6 C 1S 0.00801 0.36478 0.00424 -0.01870 0.07204 22 1PX -0.00263 -0.00182 -0.00132 0.01910 -0.13434 23 1PY 0.00304 0.11730 -0.00004 -0.00802 0.03148 24 1PZ -0.00023 0.00313 -0.00043 -0.03185 0.18337 25 7 H 1S 0.00526 0.10446 0.00166 -0.03538 0.17668 26 8 H 1S 0.00531 0.10446 -0.00173 -0.03556 0.17665 27 9 H 1S 0.00272 0.11666 -0.00229 -0.00425 0.01539 28 10 H 1S 0.00402 0.14398 -0.00197 0.03220 -0.18370 29 11 H 1S 0.00408 0.14414 0.00196 0.03254 -0.18336 30 12 H 1S 0.00270 0.11666 0.00223 -0.00402 0.01544 31 13 H 1S 0.00200 0.14322 0.00078 0.02360 -0.18373 32 14 H 1S 0.00199 0.14336 -0.00081 0.02336 -0.18347 33 15 C 1S 0.32723 -0.00994 0.00000 -0.41512 -0.06454 34 1PX 0.11574 -0.00001 0.00021 0.01898 0.00775 35 1PY 0.00045 -0.00006 -0.24488 0.00007 -0.00003 36 1PZ -0.15866 0.00868 -0.00054 -0.02050 0.00563 37 16 C 1S 0.30206 0.00777 -0.15622 0.46105 0.07848 38 1PX -0.11214 0.01233 0.09026 0.03917 0.00657 39 1PY -0.07697 -0.00206 -0.11849 -0.12799 -0.02533 40 1PZ 0.14315 -0.00384 -0.11481 -0.05421 -0.00845 41 17 C 1S 0.30206 0.00786 0.15623 0.46107 0.07841 42 1PX -0.11226 0.01232 -0.09006 0.03898 0.00648 43 1PY 0.07615 0.00203 -0.11915 0.12827 0.02543 44 1PZ 0.14349 -0.00381 0.11429 -0.05365 -0.00832 45 18 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03226 46 19 H 1S 0.06510 0.00892 -0.06387 0.19027 0.02884 47 20 H 1S 0.06511 0.00899 0.06387 0.19031 0.02875 48 21 H 1S 0.10179 0.00388 0.00000 -0.18798 -0.01637 49 22 O 1S 0.47986 -0.01971 0.62720 -0.14667 -0.03499 50 1PX 0.04658 0.00369 0.04439 0.15845 0.02930 51 1PY 0.21699 -0.00588 0.09039 -0.05648 -0.00848 52 1PZ -0.05196 0.00031 -0.05089 -0.21048 -0.03306 53 23 O 1S 0.47987 -0.01993 -0.62719 -0.14663 -0.03508 54 1PX 0.04695 0.00365 -0.04456 0.15834 0.02932 55 1PY -0.21668 0.00592 0.09008 0.05767 0.00869 56 1PZ -0.05292 0.00037 0.05128 -0.21022 -0.03305 6 7 8 9 10 O O O O O Eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 1 1 C 1S 0.26343 -0.00844 0.05083 0.28164 -0.21206 2 1PX 0.06446 -0.01024 0.00264 -0.00088 0.13995 3 1PY -0.17921 0.00215 -0.03250 -0.17859 -0.23937 4 1PZ -0.08869 0.00485 -0.00053 0.00098 -0.19172 5 2 C 1S -0.26342 -0.00820 -0.05102 -0.28164 -0.21203 6 1PX -0.06379 -0.01028 -0.00233 0.00217 0.13890 7 1PY -0.17990 -0.00208 -0.03238 -0.17859 0.24088 8 1PZ 0.08778 0.00484 0.00031 -0.00144 -0.19062 9 3 C 1S -0.46847 -0.01450 -0.01563 -0.03388 0.36167 10 1PX 0.01528 -0.00016 0.02615 0.18678 0.01098 11 1PY 0.00248 0.00155 0.00294 0.01545 0.14448 12 1PZ -0.02196 -0.00544 -0.04364 -0.25342 -0.01554 13 4 C 1S -0.23703 0.00245 0.05158 0.35241 -0.14037 14 1PX 0.05001 0.00014 0.00126 0.02167 -0.11439 15 1PY -0.14241 -0.00211 0.02810 0.19330 0.16493 16 1PZ -0.06759 -0.00820 -0.00932 -0.02816 0.15587 17 5 C 1S 0.23706 0.00272 -0.05151 -0.35241 -0.14034 18 1PX -0.04956 0.00010 -0.00111 -0.02102 -0.11371 19 1PY -0.14293 0.00204 0.02803 0.19308 -0.16617 20 1PZ 0.06680 -0.00824 0.00975 0.03015 0.15506 21 6 C 1S 0.46847 -0.01454 0.01586 0.03387 0.36167 22 1PX -0.01551 -0.00004 -0.02594 -0.18569 0.01170 23 1PY 0.00232 -0.00153 0.00255 0.01348 -0.14437 24 1PZ 0.02180 -0.00561 0.04371 0.25434 -0.01619 25 7 H 1S 0.11285 0.00224 0.03055 0.17394 -0.15869 26 8 H 1S -0.11285 0.00244 -0.03067 -0.17395 -0.15867 27 9 H 1S -0.21452 -0.00577 -0.00424 -0.00301 0.25140 28 10 H 1S -0.10927 0.00698 0.03642 0.20339 -0.09003 29 11 H 1S 0.10920 0.00724 -0.03658 -0.20333 -0.08976 30 12 H 1S 0.21452 -0.00579 0.00441 0.00298 0.25140 31 13 H 1S 0.10850 0.00069 -0.02823 -0.20243 -0.08890 32 14 H 1S -0.10840 0.00054 0.02827 0.20238 -0.08867 33 15 C 1S 0.00029 0.48699 0.00004 0.00014 0.01462 34 1PX -0.00004 -0.07392 0.00024 -0.00013 -0.01317 35 1PY 0.00579 -0.00028 -0.29338 0.04963 0.00012 36 1PZ 0.00000 0.10403 -0.00066 0.00002 -0.01250 37 16 C 1S -0.00662 0.20703 0.35293 -0.05634 0.00118 38 1PX -0.00459 0.10114 0.00748 0.00115 -0.00061 39 1PY -0.00495 -0.21800 0.25878 -0.04148 -0.00602 40 1PZ 0.00107 -0.12539 -0.01163 -0.00077 -0.00286 41 17 C 1S 0.00602 0.20705 -0.35286 0.05665 0.00137 42 1PX 0.00457 0.10077 -0.00793 -0.00127 -0.00066 43 1PY -0.00511 0.21871 0.25881 -0.04110 0.00589 44 1PZ -0.00105 -0.12443 0.01278 0.00048 -0.00283 45 18 H 1S 0.00014 0.25439 0.00002 0.00011 0.01472 46 19 H 1S -0.00850 0.07406 0.27247 -0.03992 -0.00106 47 20 H 1S 0.00829 0.07408 -0.27250 0.03983 -0.00095 48 21 H 1S 0.00009 0.25276 0.00000 -0.00006 -0.01193 49 22 O 1S -0.00936 -0.36202 0.13707 -0.02267 -0.00646 50 1PX 0.00433 -0.09291 -0.23863 0.04212 -0.00985 51 1PY -0.00203 0.17257 0.06311 -0.01039 0.00886 52 1PZ -0.00231 0.13062 0.31331 -0.05254 0.00167 53 23 O 1S 0.00959 -0.36201 -0.13717 0.02230 -0.00641 54 1PX -0.00458 -0.09263 0.23851 -0.04224 -0.00998 55 1PY -0.00213 -0.17331 0.06483 -0.01099 -0.00892 56 1PZ 0.00259 0.12987 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0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.86170 32 14 H 1S 0.00000 0.86155 33 15 C 1S 0.00000 0.00000 1.12958 34 1PX 0.00000 0.00000 0.00000 1.02293 35 1PY 0.00000 0.00000 0.00000 0.00000 0.69040 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.95409 37 16 C 1S 0.00000 1.11921 38 1PX 0.00000 0.00000 0.98850 39 1PY 0.00000 0.00000 0.00000 0.97886 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.93487 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.11921 42 1PX 0.00000 0.98878 43 1PY 0.00000 0.00000 0.97789 44 1PZ 0.00000 0.00000 0.00000 0.93565 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.86991 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.81484 47 20 H 1S 0.00000 0.81486 48 21 H 1S 0.00000 0.00000 0.86752 49 22 O 1S 0.00000 0.00000 0.00000 1.85888 50 1PX 0.00000 0.00000 0.00000 0.00000 1.65943 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.38868 52 1PZ 0.00000 1.48964 53 23 O 1S 0.00000 0.00000 1.85888 54 1PX 0.00000 0.00000 0.00000 1.65945 55 1PY 0.00000 0.00000 0.00000 0.00000 1.38833 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.49001 Gross orbital populations: 1 1 1 C 1S 1.10236 2 1PX 1.03203 3 1PY 0.99149 4 1PZ 1.03715 5 2 C 1S 1.10235 6 1PX 1.03240 7 1PY 0.99110 8 1PZ 1.03722 9 3 C 1S 1.11203 10 1PX 0.98489 11 1PY 1.05151 12 1PZ 0.97909 13 4 C 1S 1.08208 14 1PX 1.10441 15 1PY 0.99727 16 1PZ 1.07116 17 5 C 1S 1.08207 18 1PX 1.10498 19 1PY 0.99692 20 1PZ 1.07085 21 6 C 1S 1.11203 22 1PX 0.98493 23 1PY 1.05140 24 1PZ 0.97922 25 7 H 1S 0.85997 26 8 H 1S 0.85998 27 9 H 1S 0.86606 28 10 H 1S 0.86667 29 11 H 1S 0.86661 30 12 H 1S 0.86607 31 13 H 1S 0.86170 32 14 H 1S 0.86155 33 15 C 1S 1.12958 34 1PX 1.02293 35 1PY 0.69040 36 1PZ 0.95409 37 16 C 1S 1.11921 38 1PX 0.98850 39 1PY 0.97886 40 1PZ 0.93487 41 17 C 1S 1.11921 42 1PX 0.98878 43 1PY 0.97789 44 1PZ 0.93565 45 18 H 1S 0.86991 46 19 H 1S 0.81484 47 20 H 1S 0.81486 48 21 H 1S 0.86752 49 22 O 1S 1.85888 50 1PX 1.65943 51 1PY 1.38868 52 1PZ 1.48964 53 23 O 1S 1.85888 54 1PX 1.65945 55 1PY 1.38833 56 1PZ 1.49001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163022 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163075 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127533 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254922 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254833 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127584 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859974 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859983 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866063 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866672 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866611 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866075 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.861703 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861548 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.797010 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.021437 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.021528 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869915 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.814841 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.814856 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867522 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.396629 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.396664 Mulliken charges: 1 1 C -0.163022 2 C -0.163075 3 C -0.127533 4 C -0.254922 5 C -0.254833 6 C -0.127584 7 H 0.140026 8 H 0.140017 9 H 0.133937 10 H 0.133328 11 H 0.133389 12 H 0.133925 13 H 0.138297 14 H 0.138452 15 C 0.202990 16 C -0.021437 17 C -0.021528 18 H 0.130085 19 H 0.185159 20 H 0.185144 21 H 0.132478 22 O -0.396629 23 O -0.396664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022996 2 C -0.023059 3 C 0.006405 4 C 0.016857 5 C 0.016853 6 C 0.006341 15 C 0.465553 16 C 0.163722 17 C 0.163616 22 O -0.396629 23 O -0.396664 APT charges: 1 1 C -0.163022 2 C -0.163075 3 C -0.127533 4 C -0.254922 5 C -0.254833 6 C -0.127584 7 H 0.140026 8 H 0.140017 9 H 0.133937 10 H 0.133328 11 H 0.133389 12 H 0.133925 13 H 0.138297 14 H 0.138452 15 C 0.202990 16 C -0.021437 17 C -0.021528 18 H 0.130085 19 H 0.185159 20 H 0.185144 21 H 0.132478 22 O -0.396629 23 O -0.396664 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022996 2 C -0.023059 3 C 0.006405 4 C 0.016857 5 C 0.016853 6 C 0.006341 15 C 0.465553 16 C 0.163722 17 C 0.163616 22 O -0.396629 23 O -0.396664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8726 Y= 0.0037 Z= -0.8205 Tot= 1.1978 N-N= 3.607274525947D+02 E-N=-6.454680319808D+02 KE=-3.713608939296D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008460 2 O -1.071745 -1.115336 3 O -1.066925 -0.858716 4 O -0.975835 -0.928203 5 O -0.953992 -0.994816 6 O -0.948974 -0.985810 7 O -0.881860 -0.795644 8 O -0.810620 -0.722671 9 O -0.798769 -0.821168 10 O -0.760231 -0.786401 11 O -0.656946 -0.597408 12 O -0.633785 -0.622466 13 O -0.627013 -0.593541 14 O -0.588657 -0.651754 15 O -0.578640 -0.479393 16 O -0.574407 -0.507426 17 O -0.573367 -0.582932 18 O -0.534259 -0.496546 19 O -0.510703 -0.533132 20 O -0.503300 -0.436536 21 O -0.490193 -0.324363 22 O -0.485268 -0.506574 23 O -0.462863 -0.443850 24 O -0.462751 -0.481584 25 O -0.457232 -0.317054 26 O -0.428376 -0.446913 27 O -0.417007 -0.443574 28 O -0.412677 -0.450065 29 O -0.321351 -0.379973 30 O -0.316963 -0.255738 31 V 0.022880 -0.301517 32 V 0.032188 -0.251489 33 V 0.054580 -0.180186 34 V 0.076582 -0.141255 35 V 0.082435 -0.261575 36 V 0.104517 -0.126046 37 V 0.145732 -0.211859 38 V 0.152717 -0.222086 39 V 0.157019 -0.099338 40 V 0.169961 -0.200893 41 V 0.170991 -0.218041 42 V 0.179717 -0.268846 43 V 0.182634 -0.196445 44 V 0.187451 -0.243367 45 V 0.194276 -0.268776 46 V 0.204924 -0.217731 47 V 0.206469 -0.247365 48 V 0.212130 -0.215996 49 V 0.216744 -0.258877 50 V 0.217213 -0.244173 51 V 0.221946 -0.265444 52 V 0.228780 -0.257969 53 V 0.232440 -0.255523 54 V 0.236016 -0.236382 55 V 0.242284 -0.194119 56 V 0.242383 -0.226675 Total kinetic energy from orbitals=-3.713608939296D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.451 0.008 77.951 -24.594 0.018 53.048 This type of calculation cannot be archived. THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 2 minutes 58.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 09:28:32 2018.