Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14820. 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 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\E NDO\TS_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60026 0.70383 1.45258 C -0.99045 1.35667 0.29108 C -0.99072 -1.35673 0.29093 C -0.60034 -0.70412 1.45247 H -0.13846 1.24916 2.27037 H -0.13855 -1.24962 2.27015 C 0.62248 0.69981 -0.95571 H 0.29531 1.41459 -1.68639 C 0.62252 -0.69955 -0.95599 H 0.29498 -1.41416 -1.68666 H -0.83639 -2.4301 0.18873 H -0.83611 2.43008 0.18916 C -2.08112 -0.77116 -0.57424 H -2.01866 -1.15688 -1.60858 H -3.05471 -1.13665 -0.18244 C -2.08092 0.7714 -0.57423 H -2.0182 1.1571 -1.60857 H -3.05447 1.13716 -0.18259 O 1.74924 1.16423 -0.24371 O 1.74917 -1.16428 -0.24407 C 2.40395 -0.00013 0.32813 H 2.23758 -0.0003 1.41331 H 3.44952 -0.0001 -0.00432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600257 0.703830 1.452578 2 6 0 -0.990453 1.356667 0.291077 3 6 0 -0.990718 -1.356728 0.290929 4 6 0 -0.600335 -0.704122 1.452469 5 1 0 -0.138458 1.249157 2.270372 6 1 0 -0.138545 -1.249623 2.270154 7 6 0 0.622478 0.699805 -0.955712 8 1 0 0.295305 1.414585 -1.686391 9 6 0 0.622517 -0.699546 -0.955994 10 1 0 0.294982 -1.414157 -1.686661 11 1 0 -0.836388 -2.430104 0.188726 12 1 0 -0.836105 2.430075 0.189160 13 6 0 -2.081123 -0.771160 -0.574235 14 1 0 -2.018660 -1.156876 -1.608582 15 1 0 -3.054713 -1.136652 -0.182439 16 6 0 -2.080922 0.771401 -0.574232 17 1 0 -2.018197 1.157096 -1.608573 18 1 0 -3.054470 1.137159 -0.182593 19 8 0 1.749241 1.164231 -0.243710 20 8 0 1.749174 -1.164276 -0.244072 21 6 0 2.403951 -0.000130 0.328134 22 1 0 2.237579 -0.000299 1.413313 23 1 0 3.449522 -0.000104 -0.004317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388356 0.000000 3 C 2.397454 2.713395 0.000000 4 C 1.407952 2.397473 1.388333 0.000000 5 H 1.086014 2.157559 3.381594 2.167393 0.000000 6 H 2.167392 3.381603 2.157545 1.086016 2.498780 7 C 2.700918 2.141844 2.895832 3.043948 3.359826 8 H 3.340708 2.359430 3.639207 3.891469 3.983904 9 C 3.043987 2.895664 2.142249 2.701126 3.845252 10 H 3.891291 3.638854 2.359488 3.340641 4.789491 11 H 3.387421 3.791286 1.089220 2.152157 4.284544 12 H 2.152155 1.089227 3.791324 3.387437 2.492533 13 C 2.911448 2.542828 1.510093 2.510927 3.993422 14 H 3.852894 3.314184 2.169043 3.403919 4.936642 15 H 3.476350 3.271395 2.128987 2.980600 4.495877 16 C 2.510955 1.510105 2.542829 2.911498 3.477526 17 H 3.403917 2.169045 3.314081 3.852849 4.311393 18 H 2.980725 2.129017 3.271508 3.476568 3.812179 19 O 2.934195 2.798026 3.761442 3.447938 3.145032 20 O 3.447937 3.761262 2.798262 2.934312 3.963615 21 C 3.284083 3.655715 3.655888 3.284124 3.434654 22 H 2.924150 3.677086 3.677166 2.924150 2.818021 23 H 4.361052 4.652039 4.652239 4.361102 4.428144 6 7 8 9 10 6 H 0.000000 7 C 3.845210 0.000000 8 H 4.789622 1.073240 0.000000 9 C 3.360034 1.399351 2.260552 0.000000 10 H 3.983893 2.260614 2.828742 1.073230 0.000000 11 H 2.492561 3.637906 4.424752 2.536458 2.414378 12 H 4.284542 2.536145 2.414332 3.637786 4.424498 13 C 3.477511 3.101406 3.414935 2.731398 2.701261 14 H 4.311383 3.293799 3.460188 2.758775 2.329212 15 H 3.812087 4.182375 4.471387 3.783050 3.682411 16 C 3.993482 2.731121 2.701303 3.101292 3.414540 17 H 4.936589 2.758352 2.329087 3.293380 3.459514 18 H 4.496144 3.782716 3.682304 4.182328 4.471047 19 O 3.963577 1.411465 2.063477 2.291401 3.293184 20 O 3.145171 2.291435 3.293105 1.411440 2.063535 21 C 3.434670 2.304738 3.241314 2.304707 3.241392 22 H 2.817970 2.951436 3.922052 2.951438 3.922055 23 H 4.428176 3.063854 3.844451 3.063799 3.844600 11 12 13 14 15 11 H 0.000000 12 H 4.860179 0.000000 13 C 2.209880 3.518629 0.000000 14 H 2.499839 4.182885 1.105691 0.000000 15 H 2.594561 4.216853 1.111290 1.762867 0.000000 16 C 3.518608 2.209872 1.542561 2.189066 2.177714 17 H 4.182698 2.499932 2.189061 2.313972 2.893009 18 H 4.217005 2.594412 2.177721 2.892913 2.273811 19 O 4.448789 2.910971 4.304262 4.631144 5.326893 20 O 2.911145 4.448676 3.864547 4.007308 4.804362 21 C 4.052654 4.052551 4.639466 4.964717 5.599052 22 H 4.105221 4.105216 4.816198 5.346503 5.643233 23 H 4.930638 4.930497 5.613142 5.814878 6.605191 16 17 18 19 20 16 C 0.000000 17 H 1.105693 0.000000 18 H 1.111286 1.762861 0.000000 19 O 3.864416 4.007055 4.804176 0.000000 20 O 4.304124 4.630736 5.326854 2.328507 0.000000 21 C 4.639355 4.964413 5.598985 1.453061 1.453062 22 H 4.816151 5.346306 5.643271 2.083346 2.083340 23 H 5.613006 5.814525 6.605078 2.074594 2.074599 21 22 23 21 C 0.000000 22 H 1.097858 0.000000 23 H 1.097152 1.865069 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): 1.9533390 1.0814465 0.9943002 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.134321339348 1.330045944109 2.744974606655 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 -1.871684917495 2.563729083524 0.550055813582 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 -1.872185694920 -2.563844356818 0.549776134114 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.134468737986 -1.330597744140 2.744768626506 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 H5 Shell 5 S 6 bf 17 - 17 -0.261647700907 2.360564626977 4.290381299772 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 H6 Shell 6 S 6 bf 18 - 18 -0.261812107081 -2.361445239355 4.289969339475 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.176312943746 1.322439796424 -1.806033941912 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 0.558045575672 2.673178241688 -3.186817142963 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 1.176386643066 -1.321950357356 -1.806566844682 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 H10 Shell 10 S 6 bf 28 - 28 0.557435194131 -2.672369438903 -3.187327369019 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 -1.580544260832 -4.592231034430 0.356640454155 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 -1.580009468336 4.592176232372 0.357460595297 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -3.932752518849 -1.457281204636 -1.085146885918 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -3.814714555411 -2.186178809708 -3.039779442289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -5.772570984566 -2.147960988397 -0.344759745958 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 C16 Shell 16 SP 6 bf 37 - 40 -3.932372683897 1.457736628634 -1.085141216739 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 H17 Shell 17 S 6 bf 41 - 41 -3.813839612211 2.186594549457 -3.039762434754 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 H18 Shell 18 S 6 bf 42 - 42 -5.772111781115 2.148919079546 -0.345050763782 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 O19 Shell 19 SP 6 bf 43 - 46 3.305586430415 2.200077745416 -0.460545155846 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 O20 Shell 20 SP 6 bf 47 - 50 3.305459818764 -2.200162783092 -0.461229236706 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 C21 Shell 21 SP 6 bf 51 - 54 4.542809026877 -0.000245664397 0.620083394888 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 H22 Shell 22 S 6 bf 55 - 55 4.228411510696 -0.000565028114 2.670774510047 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 H23 Shell 23 S 6 bf 56 - 56 6.518651869364 -0.000196531518 -0.008157947716 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 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1422452047 Hartrees. Integral buffers will 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615377381064E-02 A.U. after 17 cycles NFock= 16 Conv=0.88D-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=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.13D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.94D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-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 -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 1 1 C 1S 0.07833 0.31889 0.02252 0.34725 -0.26102 2 1PX 0.00693 -0.04182 0.00277 0.00625 -0.03270 3 1PY -0.01518 -0.05626 0.01638 -0.08252 0.06026 4 1PZ -0.03269 -0.10651 -0.01276 0.00629 -0.00107 5 2 C 1S 0.07848 0.34278 0.04735 0.07178 -0.02319 6 1PX 0.01942 -0.03424 0.01570 0.03920 -0.12762 7 1PY -0.02806 -0.10654 0.00221 -0.03783 0.01319 8 1PZ -0.00058 0.01493 -0.00397 0.14890 -0.11338 9 3 C 1S 0.07846 0.34275 -0.04743 0.07214 -0.02288 10 1PX 0.01941 -0.03422 -0.01567 0.03922 -0.12764 11 1PY 0.02805 0.10655 0.00218 0.03779 -0.01316 12 1PZ -0.00057 0.01495 0.00397 0.14890 -0.11338 13 4 C 1S 0.07832 0.31889 -0.02260 0.34743 -0.26088 14 1PX 0.00693 -0.04182 -0.00275 0.00624 -0.03272 15 1PY 0.01519 0.05628 0.01636 0.08239 -0.06036 16 1PZ -0.03269 -0.10649 0.01278 0.00623 -0.00115 17 5 H 1S 0.02534 0.09111 0.01098 0.14476 -0.11115 18 6 H 1S 0.02534 0.09111 -0.01100 0.14484 -0.11109 19 7 C 1S 0.29772 0.08232 0.15948 -0.34011 -0.26045 20 1PX 0.13707 -0.09794 0.12180 0.00285 -0.00099 21 1PY -0.07177 -0.01740 0.11264 0.07170 0.05841 22 1PZ 0.09572 -0.00355 0.07639 0.05884 0.00782 23 8 H 1S 0.07465 0.05563 0.06661 -0.15765 -0.09796 24 9 C 1S 0.29773 0.08225 -0.15944 -0.34006 -0.26040 25 1PX 0.13709 -0.09795 -0.12176 0.00283 -0.00101 26 1PY 0.07172 0.01745 0.11270 -0.07176 -0.05845 27 1PZ 0.09577 -0.00358 -0.07637 0.05879 0.00779 28 10 H 1S 0.07465 0.05561 -0.06660 -0.15759 -0.09791 29 11 H 1S 0.02763 0.10992 -0.02650 0.00909 -0.00923 30 12 H 1S 0.02763 0.10994 0.02648 0.00893 -0.00938 31 13 C 1S 0.05196 0.35854 -0.01642 -0.16221 0.36142 32 1PX 0.01963 0.06177 -0.00807 0.01091 -0.05262 33 1PY 0.00818 0.05601 0.01025 -0.02752 0.06882 34 1PZ 0.00952 0.05334 -0.00312 0.05530 -0.03077 35 14 H 1S 0.02106 0.13601 -0.00919 -0.09980 0.16261 36 15 H 1S 0.01688 0.13861 -0.00630 -0.06360 0.16937 37 16 C 1S 0.05196 0.35855 0.01631 -0.16240 0.36125 38 1PX 0.01963 0.06176 0.00806 0.01086 -0.05269 39 1PY -0.00819 -0.05602 0.01026 0.02740 -0.06890 40 1PZ 0.00953 0.05334 0.00311 0.05526 -0.03081 41 17 H 1S 0.02106 0.13602 0.00915 -0.09990 0.16252 42 18 H 1S 0.01688 0.13861 0.00626 -0.06370 0.16929 43 19 O 1S 0.46976 -0.14647 0.62346 0.04737 0.07257 44 1PX -0.06624 -0.03278 -0.06257 0.16026 0.15767 45 1PY -0.21021 0.05234 -0.08802 -0.04664 -0.05146 46 1PZ -0.02417 -0.00930 -0.02666 0.13809 0.10541 47 20 O 1S 0.46983 -0.14663 -0.62339 0.04729 0.07248 48 1PX -0.06624 -0.03276 0.06256 0.16024 0.15763 49 1PY 0.21023 -0.05236 -0.08798 0.04657 0.05139 50 1PZ -0.02411 -0.00930 0.02664 0.13810 0.10541 51 21 C 1S 0.32743 -0.12254 0.00004 0.32578 0.30501 52 1PX -0.15187 0.02441 -0.00001 0.02602 0.03262 53 1PY 0.00001 0.00002 0.24858 0.00002 0.00003 54 1PZ -0.11810 0.03799 0.00003 0.03216 0.00050 55 22 H 1S 0.10656 -0.03309 0.00001 0.16311 0.12539 56 23 H 1S 0.09841 -0.04773 0.00001 0.15050 0.14913 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S 0.22650 -0.04023 0.13060 -0.27363 -0.19910 2 1PX -0.03160 0.01985 -0.01663 -0.02372 -0.07300 3 1PY 0.16125 0.00337 0.08818 -0.18280 0.22227 4 1PZ -0.09483 -0.00557 -0.01026 0.01482 -0.21602 5 2 C 1S 0.45041 -0.01737 0.08673 -0.05584 0.36695 6 1PX -0.02347 0.03109 -0.02983 -0.18350 0.01677 7 1PY 0.01793 -0.00425 -0.00685 0.00339 0.13521 8 1PZ 0.01945 -0.02973 0.10400 -0.23221 -0.02721 9 3 C 1S -0.45037 -0.01731 -0.08686 0.05579 0.36694 10 1PX 0.02342 0.03108 0.02979 0.18351 0.01679 11 1PY 0.01793 0.00423 -0.00678 0.00334 -0.13521 12 1PZ -0.01942 -0.02970 -0.10397 0.23221 -0.02724 13 4 C 1S -0.22643 -0.04018 -0.13051 0.27366 -0.19909 14 1PX 0.03162 0.01985 0.01666 0.02371 -0.07303 15 1PY 0.16125 -0.00342 0.08826 -0.18278 -0.22223 16 1PZ 0.09486 -0.00558 0.01034 -0.01482 -0.21605 17 5 H 1S 0.10205 -0.01396 0.07701 -0.17631 -0.13886 18 6 H 1S -0.10202 -0.01393 -0.07697 0.17634 -0.13886 19 7 C 1S 0.08303 0.24793 -0.34472 -0.06172 -0.04218 20 1PX -0.05077 -0.12911 -0.02469 -0.01351 -0.06122 21 1PY 0.05959 -0.21362 -0.23463 -0.04150 0.08073 22 1PZ 0.00336 -0.09964 0.04237 -0.01749 0.03664 23 8 H 1S 0.07476 0.10068 -0.25990 -0.02607 0.01398 24 9 C 1S -0.08345 0.24793 0.34477 0.06170 -0.04207 25 1PX 0.05073 -0.12912 0.02465 0.01350 -0.06118 26 1PY 0.05949 0.21366 -0.23459 -0.04153 -0.08082 27 1PZ -0.00328 -0.09955 -0.04243 0.01746 0.03658 28 10 H 1S -0.07495 0.10068 0.25991 0.02608 0.01409 29 11 H 1S -0.21564 -0.00745 -0.02314 0.02651 0.25166 30 12 H 1S 0.21565 -0.00749 0.02304 -0.02654 0.25165 31 13 C 1S -0.24935 -0.05801 -0.00987 -0.35332 -0.14473 32 1PX -0.06396 0.03202 0.00616 0.02917 0.16661 33 1PY 0.14717 -0.00952 0.00651 0.19064 -0.15116 34 1PZ -0.05245 -0.01771 -0.03334 0.03595 0.11406 35 14 H 1S -0.11793 -0.01046 0.01818 -0.21517 -0.09227 36 15 H 1S -0.11723 -0.04286 -0.01533 -0.19980 -0.09838 37 16 C 1S 0.24944 -0.05802 0.00992 0.35334 -0.14470 38 1PX 0.06397 0.03203 -0.00621 -0.02913 0.16663 39 1PY 0.14713 0.00950 0.00645 0.19064 0.15114 40 1PZ 0.05248 -0.01773 0.03331 -0.03597 0.11409 41 17 H 1S 0.11795 -0.01045 -0.01816 0.21519 -0.09225 42 18 H 1S 0.11728 -0.04287 0.01536 0.19982 -0.09836 43 19 O 1S -0.09226 -0.37006 0.11791 0.03481 0.03689 44 1PX -0.05358 0.09854 0.30255 0.08129 0.01443 45 1PY 0.02194 -0.16919 -0.06449 -0.01491 0.03686 46 1PZ -0.02380 0.07994 0.23235 0.04221 0.03679 47 20 O 1S 0.09230 -0.37002 -0.11796 -0.03476 0.03686 48 1PX 0.05383 0.09855 -0.30256 -0.08127 0.01430 49 1PY 0.02200 0.16917 -0.06437 -0.01491 -0.03690 50 1PZ 0.02401 0.08001 -0.23238 -0.04223 0.03668 51 21 C 1S 0.00026 0.44577 0.00001 -0.00001 0.03931 52 1PX 0.00003 0.09703 0.00001 0.00000 0.02293 53 1PY -0.06681 -0.00003 0.28198 0.06826 0.00006 54 1PZ 0.00001 0.08246 0.00005 0.00000 0.01775 55 22 H 1S 0.00012 0.23521 0.00001 -0.00001 0.01923 56 23 H 1S 0.00012 0.23733 0.00001 0.00000 0.02863 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 1 1 C 1S 0.05638 -0.00352 -0.03820 0.21859 -0.01546 2 1PX 0.08938 0.15545 -0.01924 0.04436 -0.08017 3 1PY 0.03110 0.11680 -0.17268 0.12278 0.05493 4 1PZ 0.16900 0.13710 -0.17110 0.14089 -0.04029 5 2 C 1S -0.01961 0.00391 -0.05529 -0.21925 -0.01732 6 1PX 0.04723 0.08962 0.03973 -0.04692 -0.05521 7 1PY 0.14471 0.18802 -0.24657 -0.16946 -0.00425 8 1PZ -0.05185 -0.04191 -0.07115 0.13965 0.12710 9 3 C 1S -0.01961 0.00392 -0.05531 0.21927 -0.01722 10 1PX 0.04719 0.08959 0.03973 0.04694 -0.05516 11 1PY -0.14469 -0.18805 0.24658 -0.16944 0.00423 12 1PZ -0.05189 -0.04194 -0.07108 -0.13972 0.12705 13 4 C 1S 0.05637 -0.00351 -0.03817 -0.21857 -0.01553 14 1PX 0.08938 0.15545 -0.01923 -0.04433 -0.08020 15 1PY -0.03113 -0.11685 0.17269 0.12282 -0.05487 16 1PZ 0.16898 0.13709 -0.17105 -0.14089 -0.04038 17 5 H 1S 0.14207 0.14867 -0.16092 0.23332 -0.03038 18 6 H 1S 0.14206 0.14868 -0.16089 -0.23332 -0.03048 19 7 C 1S 0.06104 -0.01202 0.03056 -0.04218 0.04326 20 1PX -0.09790 -0.01025 -0.16208 0.12391 0.17890 21 1PY 0.25566 0.00596 0.10665 -0.03087 0.14731 22 1PZ -0.21776 0.18949 0.04914 0.05837 0.02767 23 8 H 1S 0.25943 -0.07175 0.07367 -0.09677 0.02679 24 9 C 1S 0.06104 -0.01203 0.03055 0.04215 0.04334 25 1PX -0.09794 -0.01025 -0.16213 -0.12398 0.17875 26 1PY -0.25560 -0.00602 -0.10669 -0.03075 -0.14737 27 1PZ -0.21783 0.18947 0.04906 -0.05842 0.02754 28 10 H 1S 0.25944 -0.07171 0.07375 0.09677 0.02690 29 11 H 1S 0.09546 0.13327 -0.17543 0.23893 -0.02348 30 12 H 1S 0.09547 0.13324 -0.17543 -0.23891 -0.02353 31 13 C 1S -0.00590 0.01752 -0.00521 -0.17285 0.00359 32 1PX -0.00578 -0.06966 0.17210 0.17841 -0.25747 33 1PY -0.06730 -0.07303 0.13838 0.06651 0.01845 34 1PZ -0.14642 -0.15187 -0.00250 0.06934 0.26321 35 14 H 1S 0.11126 0.11454 -0.02555 -0.13287 -0.18418 36 15 H 1S -0.01658 0.03092 -0.13470 -0.18366 0.21544 37 16 C 1S -0.00593 0.01753 -0.00522 0.17285 0.00368 38 1PX -0.00575 -0.06965 0.17210 -0.17824 -0.25761 39 1PY 0.06729 0.07305 -0.13843 0.06654 -0.01834 40 1PZ -0.14642 -0.15186 -0.00251 -0.06951 0.26318 41 17 H 1S 0.11124 0.11452 -0.02553 0.13296 -0.18414 42 18 H 1S -0.01658 0.03095 -0.13474 0.18354 0.21554 43 19 O 1S 0.14881 -0.06999 0.10818 0.02491 -0.07298 44 1PX 0.08782 -0.24896 -0.10152 -0.14140 -0.24233 45 1PY 0.26458 -0.04492 0.20130 0.04048 0.08590 46 1PZ -0.05527 0.19882 0.18920 -0.12614 -0.14521 47 20 O 1S 0.14882 -0.06999 0.10819 -0.02486 -0.07302 48 1PX 0.08781 -0.24896 -0.10149 0.14152 -0.24217 49 1PY -0.26458 0.04488 -0.20137 0.04046 -0.08577 50 1PZ -0.05534 0.19883 0.18918 0.12623 -0.14513 51 21 C 1S 0.09629 0.00948 0.03684 -0.00004 0.12411 52 1PX 0.26676 -0.28871 -0.05815 -0.00005 0.19095 53 1PY -0.00002 -0.00005 -0.00007 -0.16701 -0.00015 54 1PZ 0.09171 0.34009 0.35271 -0.00009 0.27747 55 22 H 1S 0.09472 0.25505 0.25131 -0.00006 0.23567 56 23 H 1S 0.19928 -0.24038 -0.08241 -0.00004 0.13928 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 1 1 C 1S 0.09959 0.00548 0.00215 -0.02643 -0.04428 2 1PX 0.06430 0.04405 0.01799 0.14576 0.11403 3 1PY 0.05484 -0.05100 0.29073 0.02171 0.18250 4 1PZ 0.09877 -0.07297 -0.24680 0.25063 0.18456 5 2 C 1S -0.12094 0.01418 -0.01830 -0.07816 0.01471 6 1PX 0.05744 0.08518 0.27315 0.11092 -0.04596 7 1PY -0.06463 -0.03480 -0.03103 0.41158 -0.01503 8 1PZ -0.00113 -0.04448 0.29782 -0.09870 -0.10348 9 3 C 1S 0.12094 0.01409 -0.01830 0.07812 0.01490 10 1PX -0.05743 0.08522 0.27317 -0.11074 -0.04626 11 1PY -0.06457 0.03481 0.03087 0.41158 0.01602 12 1PZ 0.00104 -0.04450 0.29781 0.09911 -0.10320 13 4 C 1S -0.09958 0.00556 0.00214 0.02652 -0.04421 14 1PX -0.06430 0.04412 0.01795 -0.14608 0.11364 15 1PY 0.05498 0.05095 -0.29069 0.02199 -0.18249 16 1PZ -0.09878 -0.07285 -0.24682 -0.25104 0.18391 17 5 H 1S 0.14106 -0.04159 -0.02451 0.18032 0.18521 18 6 H 1S -0.14111 -0.04145 -0.02450 -0.18069 0.18477 19 7 C 1S 0.18089 -0.06148 0.02395 -0.06255 0.04893 20 1PX -0.19485 0.18875 -0.07550 0.00134 -0.04463 21 1PY 0.11160 0.14494 -0.07096 -0.01353 -0.28131 22 1PZ -0.22515 0.20805 0.01165 0.01364 0.16302 23 8 H 1S 0.30387 -0.09535 -0.01361 -0.03328 -0.18970 24 9 C 1S -0.18093 -0.06137 0.02388 0.06240 0.04907 25 1PX 0.19509 0.18866 -0.07546 -0.00122 -0.04461 26 1PY 0.11138 -0.14509 0.07098 -0.01430 0.28122 27 1PZ 0.22530 0.20781 0.01169 -0.01408 0.16301 28 10 H 1S -0.30394 -0.09514 -0.01367 0.03379 -0.18957 29 11 H 1S 0.09697 -0.00478 -0.02647 -0.28403 -0.00597 30 12 H 1S -0.09701 -0.00473 -0.02653 0.28400 -0.00530 31 13 C 1S -0.03414 0.01709 -0.01053 0.03485 0.05858 32 1PX 0.03136 0.17941 -0.21812 0.07738 0.14405 33 1PY 0.00617 0.04689 0.24550 0.01378 0.19091 34 1PZ 0.10703 -0.24156 -0.20745 0.22325 0.14814 35 14 H 1S -0.09828 0.15932 0.06640 -0.13812 -0.12694 36 15 H 1S -0.01172 -0.17569 0.02270 0.02204 -0.07011 37 16 C 1S 0.03415 0.01707 -0.01053 -0.03497 0.05851 38 1PX -0.03121 0.17942 -0.21815 -0.07760 0.14385 39 1PY 0.00619 -0.04693 -0.24545 0.01410 -0.19092 40 1PZ -0.10712 -0.24145 -0.20746 -0.22370 0.14754 41 17 H 1S 0.09834 0.15925 0.06639 0.13845 -0.12654 42 18 H 1S 0.01163 -0.17567 0.02270 -0.02198 -0.07022 43 19 O 1S -0.07573 -0.13707 0.04704 0.04407 0.09151 44 1PX 0.26888 -0.22112 0.06213 -0.01505 -0.01146 45 1PY -0.11729 -0.07371 0.07415 0.12627 0.21946 46 1PZ 0.16597 -0.25083 0.05357 0.01558 0.01367 47 20 O 1S 0.07561 -0.13715 0.04710 -0.04433 0.09143 48 1PX -0.26914 -0.22088 0.06208 0.01508 -0.01138 49 1PY -0.11724 0.07393 -0.07428 0.12691 -0.21921 50 1PZ -0.16622 -0.25077 0.05349 -0.01557 0.01351 51 21 C 1S 0.00006 0.09144 -0.02494 0.00007 -0.05312 52 1PX 0.00013 0.28156 0.06758 -0.00043 0.29741 53 1PY 0.32443 -0.00012 0.00007 -0.07701 -0.00010 54 1PZ 0.00013 -0.06251 -0.04603 -0.00010 0.05257 55 22 H 1S 0.00008 -0.02238 -0.05661 0.00001 -0.01618 56 23 H 1S 0.00009 0.25976 0.04669 -0.00026 0.18386 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 1 1 C 1S 0.02563 0.01416 0.02688 0.02866 -0.03402 2 1PX -0.02525 -0.04248 0.04270 -0.23669 -0.01081 3 1PY -0.24685 0.00555 -0.00415 0.15529 -0.01129 4 1PZ -0.10686 -0.01567 -0.07928 0.02149 -0.03189 5 2 C 1S -0.00734 0.01259 0.01455 0.01420 -0.04034 6 1PX 0.03186 -0.06074 0.11709 -0.18145 0.03835 7 1PY 0.05240 -0.05039 -0.18543 -0.04262 0.08180 8 1PZ -0.02001 0.02899 -0.07783 0.16878 0.09246 9 3 C 1S -0.00730 -0.01259 -0.01460 0.01413 0.04036 10 1PX 0.03174 0.06072 -0.11650 -0.18175 -0.03823 11 1PY -0.05220 -0.05041 -0.18551 0.04202 0.08170 12 1PZ -0.01994 -0.02894 0.07727 0.16899 -0.09257 13 4 C 1S 0.02565 -0.01414 -0.02698 0.02858 0.03400 14 1PX -0.02533 0.04243 -0.04192 -0.23680 0.01096 15 1PY 0.24687 0.00556 -0.00371 -0.15528 -0.01108 16 1PZ -0.10693 0.01562 0.07921 0.02179 0.03185 17 5 H 1S -0.14896 -0.01349 -0.01601 0.01581 -0.04730 18 6 H 1S -0.14905 0.01345 0.01598 0.01592 0.04723 19 7 C 1S 0.04723 -0.07289 -0.02465 -0.01945 0.03877 20 1PX -0.05784 -0.09351 -0.13131 0.21987 -0.11230 21 1PY -0.25301 0.03045 0.00883 -0.20300 0.05461 22 1PZ 0.13501 -0.18888 0.12897 -0.19493 0.02380 23 8 H 1S -0.15018 0.09330 -0.03567 -0.07442 0.06211 24 9 C 1S 0.04724 0.07290 0.02473 -0.01933 -0.03874 25 1PX -0.05785 0.09353 0.13056 0.22027 0.11231 26 1PY 0.25294 0.03060 0.00810 0.20307 0.05467 27 1PZ 0.13498 0.18889 -0.12836 -0.19534 -0.02385 28 10 H 1S -0.15009 -0.09340 0.03594 -0.07433 -0.06212 29 11 H 1S 0.03741 0.03767 0.11573 -0.06435 -0.04492 30 12 H 1S 0.03755 -0.03766 -0.11559 -0.06468 0.04506 31 13 C 1S -0.06090 0.00435 -0.02763 0.00099 0.01186 32 1PX -0.16382 -0.02014 -0.21497 0.13746 0.31883 33 1PY -0.35139 -0.00483 -0.00368 -0.10321 -0.00646 34 1PZ -0.09772 -0.05963 0.22098 -0.13941 -0.20412 35 14 H 1S 0.11948 0.04130 -0.18731 0.13886 0.17689 36 15 H 1S 0.13764 0.00106 0.19355 -0.10894 -0.27453 37 16 C 1S -0.06091 -0.00437 0.02761 0.00108 -0.01185 38 1PX -0.16377 0.02012 0.21448 0.13817 -0.31890 39 1PY 0.35144 -0.00477 -0.00394 0.10316 -0.00663 40 1PZ -0.09786 0.05955 -0.22048 -0.14003 0.20416 41 17 H 1S 0.11955 -0.04123 0.18688 0.13942 -0.17703 42 18 H 1S 0.13765 -0.00106 -0.19312 -0.10953 0.27452 43 19 O 1S 0.08529 0.18509 0.05272 0.04125 0.01678 44 1PX 0.00298 0.26062 -0.21074 0.07951 -0.18379 45 1PY 0.19791 0.52560 0.21515 0.08675 0.15624 46 1PZ 0.05233 -0.14490 0.35158 -0.15546 0.38045 47 20 O 1S 0.08533 -0.18501 -0.05287 0.04112 -0.01676 48 1PX 0.00308 -0.26056 0.21055 0.08037 0.18393 49 1PY -0.19805 0.52540 0.21557 -0.08615 0.15629 50 1PZ 0.05221 0.14507 -0.35103 -0.15678 -0.38041 51 21 C 1S -0.04635 -0.00002 0.00004 -0.01976 -0.00001 52 1PX 0.24009 0.00005 0.00006 -0.06615 -0.00003 53 1PY 0.00000 -0.22131 -0.07325 -0.00014 0.00651 54 1PZ 0.04794 0.00005 -0.00053 0.31679 0.00003 55 22 H 1S -0.02205 0.00004 -0.00041 0.25449 0.00002 56 23 H 1S 0.14743 0.00001 0.00022 -0.15279 -0.00004 26 27 28 29 30 O O O O O Eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 1 1 C 1S 0.02040 0.00354 -0.02969 -0.00678 -0.00491 2 1PX 0.09464 -0.01154 0.44195 0.30668 -0.27299 3 1PY 0.00023 -0.30753 0.02910 -0.03966 0.02890 4 1PZ 0.30158 -0.00829 -0.17777 -0.08180 0.14672 5 2 C 1S 0.00255 0.02571 0.03285 0.05398 -0.01075 6 1PX -0.25386 0.08003 0.14576 0.39861 0.05732 7 1PY -0.03965 0.28472 -0.12612 -0.15193 -0.01815 8 1PZ -0.27949 -0.03253 -0.13659 -0.28742 -0.02754 9 3 C 1S -0.00253 0.02568 0.03284 -0.05399 -0.01050 10 1PX 0.25394 0.07992 0.14584 -0.39840 0.05904 11 1PY -0.03989 -0.28471 0.12619 -0.15190 0.01881 12 1PZ 0.27942 -0.03272 -0.13660 0.28734 -0.02879 13 4 C 1S -0.02039 0.00354 -0.02969 0.00675 -0.00494 14 1PX -0.09466 -0.01144 0.44196 -0.30785 -0.27159 15 1PY 0.00048 0.30753 -0.02911 -0.03974 -0.02871 16 1PZ -0.30157 -0.00809 -0.17785 0.08245 0.14633 17 5 H 1S 0.24083 -0.13788 0.04242 0.04955 0.00951 18 6 H 1S -0.24092 -0.13776 0.04240 -0.04953 0.00973 19 7 C 1S 0.00846 -0.01821 -0.04114 0.01148 0.05998 20 1PX -0.01909 0.09905 0.05863 -0.10814 -0.31204 21 1PY 0.00709 -0.11134 -0.03097 -0.00777 0.09438 22 1PZ 0.01943 -0.08438 -0.04558 0.16339 0.33384 23 8 H 1S 0.00013 -0.05239 -0.04135 -0.08707 -0.01829 24 9 C 1S -0.00846 -0.01814 -0.04111 -0.01122 0.05992 25 1PX 0.01914 0.09900 0.05864 0.10686 -0.31249 26 1PY 0.00715 0.11133 0.03096 -0.00813 -0.09445 27 1PZ -0.01946 -0.08436 -0.04560 -0.16203 0.33456 28 10 H 1S -0.00016 -0.05235 -0.04133 0.08694 -0.01862 29 11 H 1S 0.04005 0.27063 -0.06676 0.03243 -0.01668 30 12 H 1S -0.03990 0.27065 -0.06673 -0.03250 -0.01656 31 13 C 1S -0.01476 0.01103 0.01419 -0.02608 -0.03087 32 1PX -0.22416 -0.04688 -0.00851 0.08712 -0.06004 33 1PY 0.02439 0.35881 -0.11832 -0.01254 0.00704 34 1PZ -0.28845 -0.02343 0.07514 -0.09111 -0.02246 35 14 H 1S 0.20105 -0.08658 -0.02323 0.09102 -0.00506 36 15 H 1S 0.06261 -0.06436 0.07301 -0.13060 0.02635 37 16 C 1S 0.01477 0.01103 0.01418 0.02596 -0.03100 38 1PX 0.22412 -0.04684 -0.00844 -0.08739 -0.05973 39 1PY 0.02411 -0.35881 0.11833 -0.01262 -0.00697 40 1PZ 0.28846 -0.02381 0.07510 0.09099 -0.02285 41 17 H 1S -0.20109 -0.08629 -0.02321 -0.09106 -0.00469 42 18 H 1S -0.06267 -0.06457 0.07297 0.13068 0.02583 43 19 O 1S 0.00250 0.01659 0.00418 0.00020 0.00268 44 1PX -0.08013 0.09906 0.21028 0.12933 0.20445 45 1PY 0.01420 0.03508 0.00061 0.00597 -0.03051 46 1PZ 0.09898 -0.11952 -0.29362 -0.14840 -0.32225 47 20 O 1S -0.00249 0.01660 0.00417 -0.00019 0.00267 48 1PX 0.08017 0.09898 0.21022 -0.12837 0.20499 49 1PY 0.01421 -0.03514 -0.00058 0.00607 0.03058 50 1PZ -0.09904 -0.11935 -0.29349 0.14691 -0.32286 51 21 C 1S 0.00000 -0.01484 -0.01359 0.00006 0.02880 52 1PX -0.00001 -0.04697 -0.10068 -0.00021 -0.08793 53 1PY -0.00473 -0.00002 -0.00003 -0.00145 -0.00001 54 1PZ 0.00004 0.13775 0.13677 0.00016 0.06151 55 22 H 1S 0.00003 0.12239 0.17555 0.00033 0.13651 56 23 H 1S -0.00002 -0.09358 -0.15615 -0.00031 -0.12879 31 32 33 34 35 V V V V V Eigenvalues -- 0.01633 0.01788 0.06114 0.08347 0.08934 1 1 C 1S 0.00211 0.01145 -0.01309 0.00282 -0.04748 2 1PX -0.27602 -0.35219 0.11578 0.00176 0.41237 3 1PY 0.04769 0.00822 -0.00395 0.00162 -0.00387 4 1PZ 0.12582 0.17965 -0.05278 -0.00351 -0.17669 5 2 C 1S 0.08491 -0.01343 -0.01578 0.00802 -0.06126 6 1PX 0.44061 -0.04194 -0.05757 0.01298 -0.27786 7 1PY -0.16290 0.01208 0.02330 -0.00317 0.11947 8 1PZ -0.32264 0.00230 0.05437 -0.01211 0.24687 9 3 C 1S 0.08520 0.01119 0.01577 0.00799 0.06120 10 1PX 0.44162 0.03037 0.05761 0.01289 0.27771 11 1PY 0.16322 0.00780 0.02332 0.00313 0.11946 12 1PZ -0.32266 0.00615 -0.05439 -0.01203 -0.24673 13 4 C 1S 0.00183 -0.01150 0.01309 0.00281 0.04746 14 1PX -0.26688 0.35924 -0.11580 0.00190 -0.41230 15 1PY -0.04744 0.00945 -0.00395 -0.00161 -0.00384 16 1PZ 0.12117 -0.18288 0.05280 -0.00356 0.17671 17 5 H 1S 0.03480 -0.00914 -0.00008 0.00181 -0.00145 18 6 H 1S 0.03504 0.00824 0.00008 0.00181 0.00143 19 7 C 1S -0.04023 0.13042 0.08606 -0.15032 0.06281 20 1PX 0.17473 -0.32229 0.27138 -0.25919 -0.25442 21 1PY -0.03052 0.09893 0.15954 -0.08935 0.02282 22 1PZ -0.13993 0.40697 0.12286 -0.17223 0.19430 23 8 H 1S -0.04766 -0.09478 -0.09658 0.01113 0.00137 24 9 C 1S -0.04355 -0.12923 -0.08609 -0.15034 -0.06278 25 1PX 0.18319 0.31765 -0.27135 -0.25920 0.25420 26 1PY 0.03313 0.09817 0.15962 0.08939 0.02286 27 1PZ -0.15058 -0.40326 -0.12280 -0.17214 -0.19432 28 10 H 1S -0.04517 0.09591 0.09662 0.01115 -0.00140 29 11 H 1S -0.01166 0.01039 0.00469 0.00158 0.02904 30 12 H 1S -0.01195 -0.01011 -0.00469 0.00159 -0.02903 31 13 C 1S -0.01961 0.02818 -0.01280 -0.01504 0.01071 32 1PX -0.03482 0.04973 -0.02484 -0.01030 -0.03335 33 1PY -0.02175 -0.02716 0.03025 0.00524 0.09182 34 1PZ -0.00763 0.03876 -0.01126 -0.00471 -0.03374 35 14 H 1S -0.03907 -0.00632 -0.00575 -0.00572 -0.02811 36 15 H 1S 0.08521 -0.00825 0.02289 0.01368 0.06619 37 16 C 1S -0.02036 -0.02767 0.01281 -0.01505 -0.01072 38 1PX -0.03608 -0.04884 0.02486 -0.01032 0.03336 39 1PY 0.02110 -0.02771 0.03026 -0.00528 0.09181 40 1PZ -0.00864 -0.03856 0.01128 -0.00473 0.03375 41 17 H 1S -0.03889 0.00735 0.00575 -0.00573 0.02814 42 18 H 1S 0.08538 0.00601 -0.02289 0.01371 -0.06621 43 19 O 1S -0.00665 -0.02547 -0.19570 0.16673 0.03472 44 1PX -0.01004 0.10913 0.00637 -0.14624 0.05700 45 1PY 0.00476 0.04005 0.30255 -0.40203 -0.05430 46 1PZ 0.06857 -0.11276 -0.04269 -0.06612 -0.04421 47 20 O 1S -0.00600 0.02564 0.19572 0.16672 -0.03466 48 1PX -0.01292 -0.10887 -0.00633 -0.14619 -0.05709 49 1PY -0.00378 0.04013 0.30259 0.40205 -0.05422 50 1PZ 0.07154 0.11098 0.04276 -0.06603 0.04413 51 21 C 1S -0.00825 0.00012 -0.00002 -0.31431 -0.00002 52 1PX 0.01278 -0.00018 0.00005 0.33386 0.00001 53 1PY 0.00115 0.09169 0.65039 -0.00006 -0.12103 54 1PZ 0.02556 -0.00033 0.00013 0.29360 0.00000 55 22 H 1S -0.02354 0.00030 0.00001 0.07593 0.00002 56 23 H 1S 0.00420 -0.00005 0.00000 0.10147 0.00002 36 37 38 39 40 V V V V V Eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 1 1 C 1S -0.00178 0.01958 0.00316 0.00383 0.00041 2 1PX 0.00687 -0.08117 0.01110 0.00246 -0.00115 3 1PY -0.00168 0.09772 -0.01211 0.01496 -0.00699 4 1PZ 0.00117 0.00286 0.10534 -0.01006 0.01045 5 2 C 1S -0.00289 -0.06879 -0.19565 -0.00444 -0.01119 6 1PX -0.01968 0.16011 0.31246 0.01182 0.02183 7 1PY 0.00409 0.10725 0.13351 0.00304 -0.00100 8 1PZ 0.01183 0.00103 0.28437 -0.01123 0.01319 9 3 C 1S -0.00288 0.06869 -0.19565 0.00443 0.01121 10 1PX -0.01965 -0.16000 0.31247 -0.01180 -0.02185 11 1PY -0.00407 0.10718 -0.13363 0.00301 -0.00100 12 1PZ 0.01180 -0.00089 0.28429 0.01128 -0.01319 13 4 C 1S -0.00178 -0.01956 0.00317 -0.00383 -0.00041 14 1PX 0.00684 0.08118 0.01111 -0.00245 0.00116 15 1PY 0.00167 0.09770 0.01204 0.01496 -0.00698 16 1PZ 0.00118 -0.00284 0.10532 0.01008 -0.01045 17 5 H 1S -0.00126 -0.05631 -0.13474 -0.00532 -0.00578 18 6 H 1S -0.00126 0.05627 -0.13476 0.00530 0.00579 19 7 C 1S 0.12630 0.00443 -0.00671 -0.43673 -0.25728 20 1PX 0.26693 0.02133 -0.01275 -0.26799 0.21931 21 1PY 0.10661 0.00403 -0.00605 0.17630 0.46360 22 1PZ 0.23293 -0.00681 0.00832 -0.09581 0.19889 23 8 H 1S 0.13538 -0.00393 0.00856 0.12076 0.13269 24 9 C 1S 0.12631 -0.00445 -0.00676 0.43681 0.25730 25 1PX 0.26699 -0.02135 -0.01276 0.26789 -0.21937 26 1PY -0.10670 0.00404 0.00604 0.17617 0.46364 27 1PZ 0.23285 0.00680 0.00829 0.09588 -0.19872 28 10 H 1S 0.13536 0.00393 0.00856 -0.12087 -0.13274 29 11 H 1S -0.00526 0.12650 0.01230 0.01491 0.00486 30 12 H 1S -0.00527 -0.12650 0.01236 -0.01493 -0.00489 31 13 C 1S 0.00675 0.15980 0.13422 0.01478 -0.02472 32 1PX -0.00129 -0.07188 0.34732 -0.00047 -0.02174 33 1PY 0.00123 0.61703 -0.09957 0.01537 -0.02445 34 1PZ 0.00748 -0.04877 0.24849 -0.00692 -0.02772 35 14 H 1S 0.00999 0.07483 0.10067 0.00042 -0.01312 36 15 H 1S -0.01713 0.04136 0.12132 -0.00683 0.00118 37 16 C 1S 0.00675 -0.15973 0.13431 -0.01477 0.02473 38 1PX -0.00128 0.07217 0.34733 0.00051 0.02170 39 1PY -0.00120 0.61705 0.09922 0.01538 -0.02445 40 1PZ 0.00748 0.04888 0.24855 0.00694 0.02772 41 17 H 1S 0.01000 -0.07480 0.10069 -0.00040 0.01312 42 18 H 1S -0.01715 -0.04133 0.12135 0.00684 -0.00121 43 19 O 1S -0.02012 0.00060 0.00252 0.02166 -0.02761 44 1PX 0.32737 0.01399 0.00077 -0.27900 0.19961 45 1PY -0.16098 -0.00461 -0.00618 -0.02868 -0.09157 46 1PZ 0.21528 0.01386 -0.00681 -0.20766 0.13283 47 20 O 1S -0.02015 -0.00059 0.00252 -0.02165 0.02763 48 1PX 0.32735 -0.01400 0.00073 0.27900 -0.19961 49 1PY 0.16086 -0.00460 0.00617 -0.02874 -0.09149 50 1PZ 0.21536 -0.01387 -0.00683 0.20767 -0.13288 51 21 C 1S -0.27043 0.00000 0.00253 -0.00001 -0.00002 52 1PX 0.35842 0.00000 0.00679 0.00001 0.00001 53 1PY -0.00009 -0.02660 -0.00003 0.34322 -0.29449 54 1PZ 0.28776 -0.00001 0.00752 0.00006 -0.00006 55 22 H 1S -0.04915 0.00000 -0.00353 0.00000 0.00003 56 23 H 1S -0.09457 0.00000 -0.00584 0.00001 -0.00001 41 42 43 44 45 V V V V V Eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 1 1 C 1S 0.05770 -0.02080 -0.11068 -0.09948 -0.01117 2 1PX 0.01517 -0.01317 -0.01745 0.05065 -0.01333 3 1PY -0.08999 -0.01030 0.54203 -0.06063 -0.00709 4 1PZ -0.09892 0.00534 -0.14904 0.15249 -0.01466 5 2 C 1S 0.19498 0.00225 -0.02282 0.12233 -0.00887 6 1PX -0.27208 0.01111 -0.08001 0.05302 0.00595 7 1PY -0.12818 -0.01269 0.18368 -0.13436 -0.00357 8 1PZ -0.23925 0.00709 -0.21846 0.07448 -0.00236 9 3 C 1S -0.19499 0.00223 0.02276 0.12226 -0.00887 10 1PX 0.27209 0.01110 0.08005 0.05307 0.00596 11 1PY -0.12828 0.01263 0.18356 0.13434 0.00356 12 1PZ 0.23927 0.00705 0.21846 0.07456 -0.00235 13 4 C 1S -0.05769 -0.02084 0.11071 -0.09946 -0.01118 14 1PX -0.01516 -0.01317 0.01750 0.05068 -0.01334 15 1PY -0.09000 0.01015 0.54199 0.06062 0.00707 16 1PZ 0.09893 0.00530 0.14906 0.15250 -0.01466 17 5 H 1S 0.09742 0.01102 -0.07506 -0.03022 0.02025 18 6 H 1S -0.09747 0.01100 0.07507 -0.03024 0.02025 19 7 C 1S -0.02085 -0.00670 0.01457 -0.02871 -0.00123 20 1PX 0.03498 0.05096 0.00065 0.00139 -0.00075 21 1PY 0.03480 -0.00073 0.02679 -0.02711 -0.00131 22 1PZ -0.00114 0.04674 -0.00867 -0.00784 -0.01516 23 8 H 1S 0.00715 0.05447 -0.03293 0.02271 -0.00864 24 9 C 1S 0.02085 -0.00669 -0.01455 -0.02870 -0.00124 25 1PX -0.03497 0.05096 -0.00063 0.00138 -0.00073 26 1PY 0.03481 0.00067 0.02677 0.02709 0.00128 27 1PZ 0.00116 0.04672 0.00868 -0.00784 -0.01515 28 10 H 1S -0.00714 0.05444 0.03291 0.02269 -0.00864 29 11 H 1S 0.02404 0.00792 0.19552 0.03517 0.00918 30 12 H 1S -0.02405 0.00797 -0.19554 0.03511 0.00919 31 13 C 1S 0.26438 -0.00534 -0.05444 -0.06044 -0.00126 32 1PX 0.36328 -0.01979 0.01180 -0.24664 -0.00219 33 1PY 0.11459 0.00247 -0.13148 0.03099 -0.00036 34 1PZ 0.23764 0.03908 0.08904 0.30904 0.01228 35 14 H 1S 0.03527 0.04556 0.08717 0.38975 0.01292 36 15 H 1S 0.08191 -0.03099 -0.03109 -0.30998 -0.00605 37 16 C 1S -0.26437 -0.00537 0.05447 -0.06050 -0.00127 38 1PX -0.36312 -0.01981 -0.01181 -0.24678 -0.00220 39 1PY 0.11469 -0.00243 -0.13147 -0.03090 0.00036 40 1PZ -0.23773 0.03909 -0.08901 0.30897 0.01227 41 17 H 1S -0.03534 0.04558 -0.08716 0.38977 0.01291 42 18 H 1S -0.08179 -0.03100 0.03107 -0.30999 -0.00605 43 19 O 1S -0.00346 -0.03168 -0.00011 0.00485 -0.00083 44 1PX 0.00855 0.06208 0.00980 -0.01914 -0.05403 45 1PY -0.00259 0.00943 -0.00289 0.00330 0.00107 46 1PZ 0.01474 0.03789 0.00731 -0.01104 0.05934 47 20 O 1S 0.00346 -0.03168 0.00010 0.00485 -0.00083 48 1PX -0.00855 0.06208 -0.00978 -0.01913 -0.05401 49 1PY -0.00259 -0.00944 -0.00289 -0.00329 -0.00107 50 1PZ -0.01474 0.03790 -0.00730 -0.01104 0.05935 51 21 C 1S 0.00001 -0.50233 -0.00007 0.06046 -0.03901 52 1PX 0.00000 -0.32958 -0.00004 0.02074 0.40801 53 1PY -0.01557 0.00004 -0.01343 0.00000 0.00009 54 1PZ 0.00000 -0.20633 -0.00004 0.02600 -0.53194 55 22 H 1S -0.00001 0.48364 0.00008 -0.06130 0.56001 56 23 H 1S -0.00001 0.56720 0.00007 -0.04907 -0.46779 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 1 1 C 1S -0.14078 -0.05447 0.01961 0.25213 -0.15038 2 1PX 0.15553 0.01382 0.01509 -0.00735 -0.04158 3 1PY -0.09678 -0.02439 -0.07290 -0.08706 -0.08127 4 1PZ 0.34756 0.05016 0.00764 -0.10964 -0.09634 5 2 C 1S 0.31187 0.02398 0.00988 -0.18445 -0.16747 6 1PX 0.00165 -0.01488 -0.00135 -0.07848 -0.06433 7 1PY -0.18282 -0.11985 -0.00006 0.00063 -0.27503 8 1PZ 0.23136 0.02664 0.04122 -0.06892 0.05521 9 3 C 1S 0.31183 0.02400 -0.00983 0.18433 -0.16773 10 1PX 0.00166 -0.01489 0.00129 0.07846 -0.06437 11 1PY 0.18280 0.11985 0.00027 0.00086 0.27495 12 1PZ 0.23132 0.02677 -0.04115 0.06896 0.05515 13 4 C 1S -0.14065 -0.05438 -0.01976 -0.25224 -0.15001 14 1PX 0.15557 0.01387 -0.01506 0.00733 -0.04161 15 1PY 0.09682 0.02463 -0.07283 -0.08702 0.08141 16 1PZ 0.34751 0.05016 -0.00754 0.10960 -0.09649 17 5 H 1S -0.18086 0.01233 0.00943 -0.08142 0.23770 18 6 H 1S -0.18087 0.01237 -0.00938 0.08156 0.23759 19 7 C 1S 0.06864 -0.28773 0.10616 -0.02805 0.08290 20 1PX 0.00140 0.06294 -0.11922 0.01811 -0.01283 21 1PY 0.06523 -0.26425 0.33974 -0.07820 0.08405 22 1PZ -0.05053 0.17360 -0.28468 0.09622 -0.04703 23 8 H 1S -0.11092 0.47934 -0.46635 0.13041 -0.14709 24 9 C 1S 0.06861 -0.28737 -0.10687 0.02816 0.08289 25 1PX 0.00135 0.06282 0.11947 -0.01816 -0.01289 26 1PY -0.06523 0.26343 0.34031 -0.07827 -0.08402 27 1PZ -0.05050 0.17285 0.28518 -0.09628 -0.04701 28 10 H 1S -0.11091 0.47813 0.46755 -0.13058 -0.14707 29 11 H 1S -0.04451 0.08736 -0.00965 -0.14757 0.38164 30 12 H 1S -0.04457 0.08732 0.00990 0.14788 0.38148 31 13 C 1S -0.06471 -0.10276 -0.05678 -0.07719 -0.17671 32 1PX 0.03222 0.05439 -0.05782 -0.19824 0.10704 33 1PY 0.03039 0.04886 0.01416 0.02280 0.07122 34 1PZ -0.19363 -0.05624 0.12620 0.30428 0.01500 35 14 H 1S -0.11459 0.00111 0.14026 0.35363 0.13541 36 15 H 1S 0.15582 0.14852 -0.05112 -0.21457 0.20176 37 16 C 1S -0.06470 -0.10290 0.05649 0.07711 -0.17689 38 1PX 0.03230 0.05431 0.05797 0.19832 0.10696 39 1PY -0.03039 -0.04891 0.01401 0.02272 -0.07125 40 1PZ -0.19366 -0.05599 -0.12630 -0.30424 0.01514 41 17 H 1S -0.11462 0.00138 -0.14020 -0.35356 0.13565 42 18 H 1S 0.15587 0.14848 0.05149 0.21464 0.20180 43 19 O 1S -0.00106 -0.00324 0.02486 -0.00695 -0.00071 44 1PX 0.01360 -0.06045 -0.00394 0.00708 0.02364 45 1PY -0.00961 0.04942 -0.05640 0.01277 -0.01501 46 1PZ 0.02199 -0.05388 0.02774 -0.00865 0.01386 47 20 O 1S -0.00106 -0.00319 -0.02488 0.00695 -0.00071 48 1PX 0.01359 -0.06044 0.00379 -0.00706 0.02363 49 1PY 0.00961 -0.04928 -0.05653 0.01279 0.01500 50 1PZ 0.02198 -0.05380 -0.02788 0.00867 0.01385 51 21 C 1S -0.03179 0.07608 0.00009 -0.00001 -0.01212 52 1PX 0.00823 -0.01284 -0.00003 0.00000 0.00097 53 1PY 0.00000 0.00009 -0.06354 0.01202 -0.00001 54 1PZ -0.01523 -0.03000 -0.00005 0.00002 0.02884 55 22 H 1S 0.03522 -0.02377 -0.00002 -0.00001 -0.02315 56 23 H 1S 0.00811 -0.04004 -0.00004 0.00001 0.01183 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S 0.30068 0.02664 0.21103 0.27880 -0.31060 2 1PX -0.02916 0.02400 0.00494 0.08584 -0.08605 3 1PY 0.04561 0.04496 -0.02851 -0.18342 -0.25017 4 1PZ -0.12392 0.06976 -0.07189 0.17011 -0.10006 5 2 C 1S -0.28309 -0.16815 -0.06246 0.20134 0.11940 6 1PX -0.03032 0.03767 -0.07968 0.03112 0.11785 7 1PY -0.01518 -0.23365 0.07720 0.28181 0.07672 8 1PZ -0.17185 0.07485 -0.13975 -0.02036 0.18160 9 3 C 1S 0.28310 -0.16814 0.06239 -0.20130 0.11947 10 1PX 0.03033 0.03765 0.07972 -0.03099 0.11799 11 1PY -0.01501 0.23349 0.07730 0.28184 -0.07749 12 1PZ 0.17192 0.07482 0.13980 0.02064 0.18144 13 4 C 1S -0.30082 0.02686 -0.21100 -0.27911 -0.31033 14 1PX 0.02919 0.02403 -0.00490 -0.08594 -0.08629 15 1PY 0.04567 -0.04487 -0.02855 -0.18315 0.25078 16 1PZ 0.12396 0.06974 0.07196 -0.17022 -0.10050 17 5 H 1S -0.16386 -0.10092 -0.09624 -0.25865 0.41076 18 6 H 1S 0.16395 -0.10104 0.09613 0.25903 0.41122 19 7 C 1S 0.02093 -0.01841 0.02274 -0.00306 -0.01989 20 1PX -0.02974 -0.00658 -0.00789 0.01242 -0.00023 21 1PY 0.04307 -0.01631 0.03878 -0.02334 -0.01862 22 1PZ -0.03079 0.00901 -0.02846 0.00087 0.00408 23 8 H 1S -0.07056 0.03492 -0.07030 0.02591 0.03605 24 9 C 1S -0.02091 -0.01840 -0.02275 0.00304 -0.01989 25 1PX 0.02976 -0.00655 0.00791 -0.01243 -0.00021 26 1PY 0.04304 0.01634 0.03879 -0.02332 0.01866 27 1PZ 0.03079 0.00902 0.02848 -0.00087 0.00410 28 10 H 1S 0.07052 0.03493 0.07033 -0.02588 0.03610 29 11 H 1S -0.21879 0.32312 0.02753 0.35932 -0.14086 30 12 H 1S 0.21896 0.32323 -0.02736 -0.35931 -0.14022 31 13 C 1S -0.14405 0.29002 0.35741 -0.11012 0.16068 32 1PX 0.17276 -0.11039 -0.17349 0.06848 -0.01494 33 1PY 0.01890 -0.18690 -0.07772 -0.07532 -0.09211 34 1PZ -0.20596 -0.07619 -0.12896 0.01667 -0.03435 35 14 H 1S -0.08178 -0.27160 -0.32669 0.05104 -0.13121 36 15 H 1S 0.31054 -0.27271 -0.32969 0.08905 -0.10989 37 16 C 1S 0.14391 0.29017 -0.35726 0.11033 0.16038 38 1PX -0.17271 -0.11045 0.17340 -0.06851 -0.01489 39 1PY 0.01888 0.18698 -0.07767 -0.07517 0.09225 40 1PZ 0.20592 -0.07622 0.12893 -0.01675 -0.03447 41 17 H 1S 0.08186 -0.27170 0.32654 -0.05124 -0.13115 42 18 H 1S -0.31038 -0.27291 0.32956 -0.08918 -0.10970 43 19 O 1S 0.00405 0.00142 0.00121 -0.00010 0.00158 44 1PX 0.00107 -0.00412 0.00379 -0.00609 -0.00542 45 1PY -0.00844 -0.00189 -0.00330 0.00527 0.00099 46 1PZ 0.00068 -0.00573 0.00625 0.00134 -0.00657 47 20 O 1S -0.00405 0.00142 -0.00122 0.00010 0.00158 48 1PX -0.00107 -0.00411 -0.00379 0.00609 -0.00542 49 1PY -0.00844 0.00188 -0.00331 0.00527 -0.00100 50 1PZ -0.00068 -0.00573 -0.00626 -0.00135 -0.00657 51 21 C 1S 0.00000 -0.00030 0.00000 0.00001 0.01391 52 1PX 0.00000 0.00087 0.00000 0.00000 -0.00217 53 1PY -0.00871 0.00000 -0.00804 0.00699 0.00000 54 1PZ 0.00000 -0.00204 0.00000 0.00001 0.01400 55 22 H 1S -0.00001 0.00439 0.00000 -0.00002 -0.02795 56 23 H 1S 0.00000 -0.00031 0.00000 0.00000 -0.00188 56 V Eigenvalues -- 0.24107 1 1 C 1S 0.00452 2 1PX -0.19509 3 1PY -0.22611 4 1PZ -0.36357 5 2 C 1S -0.06547 6 1PX 0.04413 7 1PY 0.25859 8 1PZ -0.06604 9 3 C 1S 0.06568 10 1PX -0.04390 11 1PY 0.25851 12 1PZ 0.06644 13 4 C 1S -0.00512 14 1PX 0.19493 15 1PY -0.22572 16 1PZ 0.36335 17 5 H 1S 0.39293 18 6 H 1S -0.39216 19 7 C 1S 0.00301 20 1PX -0.00580 21 1PY -0.00574 22 1PZ 0.00641 23 8 H 1S 0.00330 24 9 C 1S -0.00304 25 1PX 0.00580 26 1PY -0.00571 27 1PZ -0.00640 28 10 H 1S -0.00323 29 11 H 1S 0.17084 30 12 H 1S -0.17102 31 13 C 1S -0.09215 32 1PX -0.03126 33 1PY -0.03874 34 1PZ -0.07045 35 14 H 1S -0.00351 36 15 H 1S 0.04393 37 16 C 1S 0.09241 38 1PX 0.03123 39 1PY -0.03860 40 1PZ 0.07037 41 17 H 1S 0.00328 42 18 H 1S -0.04409 43 19 O 1S 0.00029 44 1PX 0.00081 45 1PY 0.00032 46 1PZ -0.00202 47 20 O 1S -0.00028 48 1PX -0.00082 49 1PY 0.00032 50 1PZ 0.00200 51 21 C 1S 0.00001 52 1PX 0.00000 53 1PY -0.00035 54 1PZ 0.00001 55 22 H 1S -0.00002 56 23 H 1S 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10352 2 1PX 0.00867 1.05085 3 1PY 0.03652 0.00556 1.00039 4 1PZ 0.06193 0.01675 0.03282 1.01974 5 2 C 1S 0.29505 -0.09650 0.21976 -0.44381 1.12079 6 1PX 0.11198 0.49881 0.03714 -0.36907 0.02216 7 1PY -0.23495 -0.03488 -0.04049 0.35674 0.05410 8 1PZ 0.41972 -0.48028 0.34684 -0.26898 -0.02302 9 3 C 1S 0.00146 0.00656 0.00250 0.00105 -0.03711 10 1PX 0.00400 -0.01694 -0.00311 0.00026 -0.02899 11 1PY -0.00645 -0.00182 0.00803 -0.01775 -0.03303 12 1PZ -0.00385 0.02137 0.02535 0.00889 0.02873 13 4 C 1S 0.28488 -0.03221 -0.48661 0.01285 0.00146 14 1PX -0.03216 0.50554 0.01538 -0.19503 0.00656 15 1PY 0.48661 -0.01548 -0.64926 0.01926 -0.00250 16 1PZ 0.01293 -0.19507 -0.01937 0.19077 0.00104 17 5 H 1S 0.57301 0.34503 0.39868 0.59717 -0.02033 18 6 H 1S -0.01696 0.00945 0.02020 -0.00455 0.03781 19 7 C 1S 0.00076 -0.00698 0.00367 -0.00020 0.02924 20 1PX 0.00511 0.01424 -0.00435 -0.01321 -0.09386 21 1PY 0.00076 -0.01644 0.00613 0.00797 0.02353 22 1PZ -0.00098 0.03724 -0.00145 -0.01401 0.10400 23 8 H 1S 0.00537 -0.05437 0.00677 0.02254 -0.00147 24 9 C 1S -0.00668 -0.05324 0.00726 0.03000 -0.00522 25 1PX 0.01039 0.17175 -0.02099 -0.09450 0.01249 26 1PY 0.00121 0.03162 -0.00528 -0.01676 0.00191 27 1PZ -0.00914 -0.18275 0.01636 0.09813 -0.01800 28 10 H 1S 0.00339 0.02467 -0.00320 -0.01306 0.01333 29 11 H 1S 0.04544 -0.00743 -0.06505 0.00129 0.01613 30 12 H 1S -0.01643 -0.00516 -0.00645 0.02333 0.56797 31 13 C 1S -0.02084 0.01557 0.00962 0.00630 0.00184 32 1PX -0.01591 0.03025 0.01762 -0.01071 -0.00061 33 1PY -0.00972 -0.03498 -0.00810 0.03425 -0.00160 34 1PZ -0.01037 0.02628 0.00879 -0.01235 -0.00419 35 14 H 1S 0.00532 -0.00109 -0.00189 -0.00035 0.02361 36 15 H 1S 0.00436 -0.00756 -0.00185 -0.00022 0.01364 37 16 C 1S -0.00175 0.01260 0.00194 0.00955 0.23065 38 1PX -0.00044 -0.03505 0.00280 0.04288 0.36471 39 1PY 0.00033 0.01368 0.00410 0.01007 0.16071 40 1PZ -0.01259 0.01533 -0.01464 0.01670 0.27286 41 17 H 1S 0.03664 -0.04718 0.02824 -0.02638 -0.00819 42 18 H 1S 0.00108 0.07277 -0.00576 -0.03993 -0.00107 43 19 O 1S -0.00274 -0.00654 -0.00010 0.00281 -0.00319 44 1PX 0.00422 0.02545 -0.00115 -0.01374 0.02941 45 1PY 0.00295 0.00972 0.00066 -0.00624 -0.00034 46 1PZ -0.00006 0.00222 -0.00070 -0.00453 -0.03082 47 20 O 1S 0.00008 -0.00267 0.00045 0.00146 0.00098 48 1PX -0.00262 -0.04426 0.00522 0.02400 -0.00505 49 1PY -0.00037 -0.00371 0.00147 0.00175 0.00113 50 1PZ 0.00472 0.06606 -0.00835 -0.03521 -0.00028 51 21 C 1S -0.00459 -0.01089 0.00006 0.00064 0.00132 52 1PX -0.00135 -0.00179 0.00058 0.00127 -0.00254 53 1PY 0.00208 0.00808 0.00072 -0.00356 0.00309 54 1PZ -0.00618 -0.00309 -0.00336 -0.00558 -0.00274 55 22 H 1S 0.00275 0.00432 -0.00038 0.00441 0.00345 56 23 H 1S 0.00284 0.01004 -0.00154 -0.00332 -0.00283 6 7 8 9 10 6 1PX 0.95946 7 1PY 0.00258 1.04872 8 1PZ -0.00040 -0.01328 0.96765 9 3 C 1S -0.02896 0.03302 0.02872 1.12079 10 1PX -0.22134 0.06999 0.11729 0.02216 0.95951 11 1PY -0.06999 0.03508 0.05249 -0.05410 -0.00256 12 1PZ 0.11730 -0.05248 -0.11439 -0.02304 -0.00043 13 4 C 1S 0.00400 0.00645 -0.00384 0.29506 0.11206 14 1PX -0.01692 0.00181 0.02136 -0.09660 0.49880 15 1PY 0.00312 0.00803 -0.02535 -0.21970 -0.03718 16 1PZ 0.00026 0.01775 0.00889 -0.44383 -0.36922 17 5 H 1S -0.00030 0.01480 -0.01280 0.03781 -0.00319 18 6 H 1S -0.00321 -0.02143 0.06558 -0.02033 -0.00030 19 7 C 1S 0.12725 -0.05935 -0.08642 -0.00522 -0.00479 20 1PX -0.25818 0.12211 0.20735 0.01248 -0.00833 21 1PY 0.08472 -0.02072 -0.05691 -0.00191 0.01456 22 1PZ 0.28668 -0.10813 -0.19159 -0.01798 -0.01827 23 8 H 1S -0.00249 0.00574 -0.00652 0.01334 0.04585 24 9 C 1S -0.00481 0.00832 0.00433 0.02919 0.12713 25 1PX -0.00832 0.00808 0.00816 -0.09378 -0.25814 26 1PY -0.01457 0.01013 0.01086 -0.02353 -0.08474 27 1PZ -0.01828 0.00246 0.00914 0.10394 0.28665 28 10 H 1S 0.04583 -0.01970 -0.03004 -0.00146 -0.00246 29 11 H 1S 0.01036 -0.01198 -0.01095 0.56798 0.10782 30 12 H 1S 0.10785 0.79152 -0.07553 0.01613 0.01037 31 13 C 1S -0.00220 0.00759 -0.00016 0.23066 -0.28654 32 1PX 0.02398 -0.01459 -0.00525 0.36471 -0.28755 33 1PY 0.02142 0.01422 0.00210 -0.16081 0.22651 34 1PZ -0.00321 -0.00453 0.00881 0.27282 -0.33026 35 14 H 1S -0.01229 -0.01902 -0.02610 -0.00819 0.00980 36 15 H 1S -0.05375 -0.00096 0.00061 -0.00106 -0.03056 37 16 C 1S -0.28656 -0.19497 -0.25475 0.00184 -0.00220 38 1PX -0.28760 -0.25899 -0.37730 -0.00061 0.02398 39 1PY -0.22642 -0.01943 -0.14797 0.00160 -0.02142 40 1PZ -0.33033 -0.17802 -0.16603 -0.00418 -0.00320 41 17 H 1S 0.00980 0.00405 -0.00426 0.02360 -0.01228 42 18 H 1S -0.03055 0.01007 0.02295 0.01365 -0.05375 43 19 O 1S -0.00868 -0.00213 0.00100 0.00098 0.00556 44 1PX 0.07239 -0.02505 -0.04952 -0.00505 -0.01159 45 1PY 0.01543 -0.00147 -0.00073 -0.00112 -0.00927 46 1PZ -0.07949 0.03575 0.06455 -0.00028 -0.01181 47 20 O 1S 0.00556 -0.00218 -0.00367 -0.00319 -0.00868 48 1PX -0.01158 0.00686 0.00858 0.02940 0.07240 49 1PY 0.00928 -0.00543 -0.00698 0.00035 -0.01539 50 1PZ -0.01182 0.00824 0.01188 -0.03081 -0.07953 51 21 C 1S 0.00595 -0.00223 -0.00307 0.00132 0.00595 52 1PX -0.00964 0.00287 0.00490 -0.00253 -0.00964 53 1PY 0.01646 -0.00204 -0.00653 -0.00309 -0.01645 54 1PZ -0.01565 0.00379 0.00974 -0.00274 -0.01565 55 22 H 1S 0.01064 -0.00528 -0.00824 0.00345 0.01064 56 23 H 1S -0.00745 0.00220 0.00562 -0.00283 -0.00745 11 12 13 14 15 11 1PY 1.04873 12 1PZ 0.01329 0.96769 13 4 C 1S 0.23487 0.41974 1.10352 14 1PX 0.03491 -0.48040 0.00867 1.05080 15 1PY -0.04036 -0.34675 -0.03653 -0.00558 1.00040 16 1PZ -0.35668 -0.26899 0.06192 0.01675 -0.03282 17 5 H 1S 0.02142 0.06558 -0.01696 0.00945 -0.02020 18 6 H 1S -0.01480 -0.01280 0.57301 0.34502 -0.39880 19 7 C 1S -0.00831 0.00432 -0.00669 -0.05328 -0.00726 20 1PX -0.00808 0.00817 0.01039 0.17166 0.02097 21 1PY 0.01012 -0.01085 -0.00120 -0.03156 -0.00527 22 1PZ -0.00245 0.00914 -0.00914 -0.18263 -0.01634 23 8 H 1S 0.01972 -0.03006 0.00339 0.02469 0.00320 24 9 C 1S 0.05930 -0.08632 0.00077 -0.00696 -0.00367 25 1PX -0.12211 0.20729 0.00511 0.01422 0.00435 26 1PY -0.02075 0.05693 -0.00076 0.01643 0.00613 27 1PZ 0.10815 -0.19158 -0.00098 0.03725 0.00144 28 10 H 1S -0.00573 -0.00654 0.00536 -0.05433 -0.00675 29 11 H 1S -0.79150 -0.07573 -0.01643 -0.00515 0.00645 30 12 H 1S 0.01199 -0.01095 0.04544 -0.00742 0.06505 31 13 C 1S 0.19505 -0.25471 -0.00175 0.01259 -0.00195 32 1PX 0.25911 -0.37725 -0.00044 -0.03505 -0.00280 33 1PY -0.01955 0.14805 -0.00033 -0.01367 0.00410 34 1PZ 0.17806 -0.16594 -0.01259 0.01534 0.01464 35 14 H 1S -0.00405 -0.00426 0.03664 -0.04718 -0.02823 36 15 H 1S -0.01007 0.02295 0.00108 0.07279 0.00576 37 16 C 1S -0.00758 -0.00016 -0.02084 0.01556 -0.00963 38 1PX 0.01460 -0.00526 -0.01591 0.03026 -0.01762 39 1PY 0.01422 -0.00209 0.00972 0.03499 -0.00808 40 1PZ 0.00453 0.00881 -0.01037 0.02628 -0.00879 41 17 H 1S 0.01902 -0.02609 0.00532 -0.00108 0.00189 42 18 H 1S 0.00097 0.00061 0.00436 -0.00756 0.00185 43 19 O 1S 0.00218 -0.00367 0.00008 -0.00267 -0.00045 44 1PX -0.00686 0.00859 -0.00262 -0.04422 -0.00521 45 1PY -0.00543 0.00697 0.00037 0.00369 0.00146 46 1PZ -0.00824 0.01187 0.00472 0.06600 0.00834 47 20 O 1S 0.00213 0.00100 -0.00274 -0.00654 0.00010 48 1PX 0.02506 -0.04953 0.00422 0.02544 0.00115 49 1PY -0.00145 0.00071 -0.00295 -0.00973 0.00066 50 1PZ -0.03577 0.06457 -0.00007 0.00222 0.00070 51 21 C 1S 0.00223 -0.00307 -0.00459 -0.01088 -0.00006 52 1PX -0.00287 0.00489 -0.00135 -0.00179 -0.00058 53 1PY -0.00204 0.00652 -0.00208 -0.00807 0.00072 54 1PZ -0.00379 0.00974 -0.00618 -0.00309 0.00337 55 22 H 1S 0.00529 -0.00824 0.00275 0.00433 0.00038 56 23 H 1S -0.00220 0.00562 0.00284 0.01003 0.00154 16 17 18 19 20 16 1PZ 1.01972 17 5 H 1S -0.00455 0.85669 18 6 H 1S 0.59709 -0.01381 0.85669 19 7 C 1S 0.03003 0.00788 0.00332 1.12966 20 1PX -0.09446 -0.01739 -0.00546 -0.11541 0.88917 21 1PY 0.01673 0.00339 0.00023 0.02265 -0.09274 22 1PZ 0.09807 0.01892 0.00300 -0.07090 -0.10937 23 8 H 1S -0.01307 0.00035 0.00312 0.61446 -0.24216 24 9 C 1S -0.00021 0.00331 0.00787 0.32546 -0.06842 25 1PX -0.01319 -0.00546 -0.01740 -0.06852 0.40118 26 1PY -0.00797 -0.00024 -0.00340 0.49077 0.02119 27 1PZ -0.01401 0.00300 0.01893 0.05573 -0.26845 28 10 H 1S 0.02254 0.00312 0.00035 -0.04439 0.00524 29 11 H 1S 0.02333 -0.01228 -0.01397 0.00797 0.01121 30 12 H 1S 0.00130 -0.01397 -0.01228 -0.00294 0.00961 31 13 C 1S 0.00955 0.00805 0.03988 -0.01116 0.02415 32 1PX 0.04288 0.00656 0.05576 -0.00911 0.02778 33 1PY -0.01008 0.00361 -0.02269 -0.00331 0.00133 34 1PZ 0.01669 0.00253 0.04142 -0.00592 0.01601 35 14 H 1S -0.02638 0.00776 -0.00976 0.00241 -0.00351 36 15 H 1S -0.03994 0.00077 0.00081 0.00449 -0.01258 37 16 C 1S 0.00630 0.03987 0.00805 -0.01589 0.00051 38 1PX -0.01072 0.05575 0.00655 -0.01304 0.00013 39 1PY -0.03426 0.02267 -0.00362 -0.00637 0.00137 40 1PZ -0.01235 0.04142 0.00253 0.01649 -0.00611 41 17 H 1S -0.00035 -0.00976 0.00776 -0.01118 0.00858 42 18 H 1S -0.00022 0.00081 0.00077 0.02582 -0.03687 43 19 O 1S 0.00146 0.00046 0.00056 0.08770 0.24103 44 1PX 0.02398 0.00213 -0.00047 -0.34558 -0.38860 45 1PY -0.00174 0.00127 -0.00073 -0.16199 -0.28730 46 1PZ -0.03518 -0.00411 -0.00172 -0.18272 -0.40628 47 20 O 1S 0.00281 0.00056 0.00046 0.01849 -0.03477 48 1PX -0.01374 -0.00047 0.00213 0.00775 -0.10086 49 1PY 0.00625 0.00073 -0.00127 -0.06708 -0.02390 50 1PZ -0.00453 -0.00172 -0.00411 -0.02773 0.06383 51 21 C 1S 0.00064 -0.00111 -0.00111 0.02047 0.02565 52 1PX 0.00127 -0.00259 -0.00259 0.00005 0.01306 53 1PY 0.00356 0.00226 -0.00225 0.04268 -0.05693 54 1PZ -0.00558 -0.00282 -0.00282 -0.00422 0.01430 55 22 H 1S 0.00440 0.01145 0.01145 0.02195 0.02798 56 23 H 1S -0.00332 0.00080 0.00080 0.03210 0.04840 21 22 23 24 25 21 1PY 0.97598 22 1PZ -0.04777 0.99904 23 8 H 1S 0.50187 -0.49907 0.82534 24 9 C 1S -0.49083 0.05544 -0.04439 1.12964 25 1PX -0.02110 -0.26841 0.00528 -0.11536 0.88919 26 1PY -0.61326 -0.08062 -0.02986 -0.02259 0.09280 27 1PZ 0.08027 0.43135 -0.04028 -0.07097 -0.10933 28 10 H 1S 0.02989 -0.04022 0.01516 0.61449 -0.24237 29 11 H 1S -0.01298 -0.01061 -0.00183 -0.00294 0.00961 30 12 H 1S 0.00464 0.00241 0.00999 0.00798 0.01122 31 13 C 1S -0.00375 -0.02463 0.00112 -0.01588 0.00051 32 1PX -0.00622 -0.03054 -0.00005 -0.01303 0.00014 33 1PY -0.00256 -0.00695 -0.00102 0.00637 -0.00138 34 1PZ 0.00044 -0.01718 0.00531 0.01649 -0.00612 35 14 H 1S -0.00068 0.00328 -0.00322 -0.01117 0.00859 36 15 H 1S 0.00007 0.00696 0.00821 0.02580 -0.03688 37 16 C 1S -0.01168 0.00279 -0.00529 -0.01116 0.02417 38 1PX -0.01518 -0.01846 0.00012 -0.00910 0.02779 39 1PY -0.00278 0.00530 0.00261 0.00331 -0.00134 40 1PZ 0.01202 0.00301 -0.00929 -0.00592 0.01602 41 17 H 1S -0.00758 -0.02463 0.02590 0.00241 -0.00351 42 18 H 1S 0.01443 0.03784 0.00427 0.00449 -0.01258 43 19 O 1S 0.09826 0.15510 -0.00810 0.01849 -0.03477 44 1PX -0.24670 -0.43709 0.00770 0.00773 -0.10084 45 1PY 0.02772 -0.17269 0.03742 0.06710 0.02387 46 1PZ -0.12234 -0.03824 0.02356 -0.02767 0.06381 47 20 O 1S -0.03308 -0.01745 0.02159 0.08772 0.24102 48 1PX -0.02474 0.05855 -0.05722 -0.34558 -0.38846 49 1PY 0.04237 -0.00789 0.04116 0.16209 0.28743 50 1PZ -0.05318 -0.12614 -0.00638 -0.18271 -0.40625 51 21 C 1S 0.05031 0.03118 0.04625 0.02047 0.02565 52 1PX -0.02224 0.00049 -0.04689 0.00005 0.01306 53 1PY -0.01922 -0.04432 0.07265 -0.04267 0.05692 54 1PZ -0.02569 -0.01057 -0.03713 -0.00422 0.01432 55 22 H 1S 0.00717 0.02284 -0.00525 0.02194 0.02800 56 23 H 1S 0.01117 0.02817 -0.00002 0.03211 0.04838 26 27 28 29 30 26 1PY 0.97597 27 1PZ 0.04774 0.99908 28 10 H 1S -0.50175 -0.49906 0.82532 29 11 H 1S -0.00463 0.00240 0.01000 0.86794 30 12 H 1S 0.01300 -0.01062 -0.00183 0.00767 0.86794 31 13 C 1S 0.01167 0.00279 -0.00528 -0.02348 0.03433 32 1PX 0.01518 -0.01845 0.00013 -0.02838 0.00282 33 1PY -0.00278 -0.00530 -0.00260 0.00581 0.06312 34 1PZ -0.01202 0.00302 -0.00930 -0.01894 0.00264 35 14 H 1S 0.00759 -0.02462 0.02590 -0.00582 -0.00775 36 15 H 1S -0.01444 0.03784 0.00427 0.00517 -0.00392 37 16 C 1S 0.00376 -0.02465 0.00111 0.03433 -0.02348 38 1PX 0.00623 -0.03057 -0.00006 0.00280 -0.02838 39 1PY -0.00257 0.00696 0.00102 -0.06312 -0.00580 40 1PZ -0.00044 -0.01720 0.00531 0.00263 -0.01895 41 17 H 1S 0.00068 0.00328 -0.00321 -0.00774 -0.00581 42 18 H 1S -0.00007 0.00697 0.00820 -0.00393 0.00515 43 19 O 1S 0.03308 -0.01743 0.02159 -0.00010 -0.00037 44 1PX 0.02473 0.05855 -0.05721 -0.00079 0.00048 45 1PY 0.04234 0.00794 -0.04116 0.00183 0.00397 46 1PZ 0.05323 -0.12612 -0.00642 0.00678 0.00528 47 20 O 1S -0.09833 0.15508 -0.00810 -0.00037 -0.00010 48 1PX 0.24686 -0.43705 0.00772 0.00047 -0.00080 49 1PY 0.02759 0.17276 -0.03743 -0.00397 -0.00183 50 1PZ 0.12242 -0.03813 0.02354 0.00528 0.00678 51 21 C 1S -0.05033 0.03117 0.04626 -0.00043 -0.00043 52 1PX 0.02223 0.00050 -0.04690 0.00020 0.00020 53 1PY -0.01924 0.04431 -0.07263 -0.00156 0.00156 54 1PZ 0.02568 -0.01055 -0.03716 0.00087 0.00087 55 22 H 1S -0.00718 0.02283 -0.00525 -0.00063 -0.00063 56 23 H 1S -0.01118 0.02817 -0.00002 0.00032 0.00032 31 32 33 34 35 31 13 C 1S 1.08631 32 1PX -0.02860 1.07750 33 1PY -0.02410 0.01951 1.00092 34 1PZ -0.02398 -0.05633 0.01449 1.09981 35 14 H 1S 0.50988 0.08086 -0.27747 -0.79231 0.87074 36 15 H 1S 0.50299 -0.73368 -0.25442 0.32327 0.02118 37 16 C 1S 0.20037 0.02267 0.43805 0.01299 -0.00622 38 1PX 0.02255 0.07802 0.01327 0.01291 -0.00949 39 1PY -0.43805 -0.01349 -0.74642 -0.00562 0.01088 40 1PZ 0.01299 0.01291 0.00562 0.07246 0.00351 41 17 H 1S -0.00622 -0.00949 -0.01088 0.00352 -0.02456 42 18 H 1S -0.00454 0.00346 -0.00143 -0.00839 0.04076 43 19 O 1S -0.00041 -0.00103 0.00142 -0.00004 -0.00024 44 1PX -0.00935 -0.00962 -0.00329 -0.00504 -0.00021 45 1PY -0.00097 0.00031 -0.00189 -0.00110 0.00041 46 1PZ 0.00590 0.00927 0.00043 0.00587 -0.00089 47 20 O 1S 0.00485 0.00754 -0.00206 -0.00078 0.00339 48 1PX -0.00955 -0.01269 0.00413 0.00150 -0.01060 49 1PY 0.00547 0.00837 -0.00329 -0.00309 0.00498 50 1PZ -0.00378 0.00117 0.00149 0.00176 0.00485 51 21 C 1S -0.00202 -0.00303 0.00148 0.00005 -0.00039 52 1PX 0.00286 0.00375 -0.00132 -0.00074 0.00117 53 1PY 0.00406 0.00719 -0.00284 -0.00219 0.00326 54 1PZ 0.00228 0.00375 -0.00061 -0.00122 0.00169 55 22 H 1S 0.00005 -0.00102 -0.00060 -0.00043 -0.00057 56 23 H 1S 0.00280 0.00358 -0.00063 0.00093 0.00129 36 37 38 39 40 36 15 H 1S 0.85782 37 16 C 1S -0.00454 1.08632 38 1PX 0.00346 -0.02859 1.07751 39 1PY 0.00143 0.02410 -0.01953 1.00094 40 1PZ -0.00839 -0.02398 -0.05633 -0.01448 1.09980 41 17 H 1S 0.04077 0.50987 0.08105 0.27745 -0.79230 42 18 H 1S -0.03023 0.50300 -0.73366 0.25462 0.32316 43 19 O 1S 0.00166 0.00486 0.00755 0.00206 -0.00078 44 1PX 0.00203 -0.00956 -0.01270 -0.00413 0.00150 45 1PY -0.00137 -0.00547 -0.00838 -0.00330 0.00309 46 1PZ -0.00318 -0.00379 0.00116 -0.00149 0.00177 47 20 O 1S -0.00378 -0.00041 -0.00103 -0.00143 -0.00004 48 1PX 0.01611 -0.00935 -0.00963 0.00330 -0.00504 49 1PY -0.00635 0.00097 -0.00032 -0.00189 0.00110 50 1PZ -0.00863 0.00591 0.00928 -0.00043 0.00588 51 21 C 1S 0.00110 -0.00202 -0.00303 -0.00148 0.00005 52 1PX -0.00247 0.00286 0.00375 0.00132 -0.00074 53 1PY -0.00561 -0.00407 -0.00720 -0.00284 0.00218 54 1PZ -0.00349 0.00228 0.00375 0.00061 -0.00122 55 22 H 1S 0.00154 0.00005 -0.00102 0.00060 -0.00043 56 23 H 1S -0.00223 0.00280 0.00358 0.00063 0.00093 41 42 43 44 45 41 17 H 1S 0.87074 42 18 H 1S 0.02118 0.85782 43 19 O 1S 0.00339 -0.00379 1.85724 44 1PX -0.01061 0.01612 0.09305 1.45279 45 1PY -0.00498 0.00635 0.25198 0.00779 1.40148 46 1PZ 0.00484 -0.00862 0.02953 -0.30468 0.06692 47 20 O 1S -0.00024 0.00166 0.02559 0.03800 0.00502 48 1PX -0.00021 0.00204 0.03800 -0.01383 -0.01994 49 1PY -0.00041 0.00137 -0.00504 0.01996 0.16330 50 1PZ -0.00089 -0.00318 0.03846 -0.02586 -0.02519 51 21 C 1S -0.00039 0.00110 0.06169 0.15619 -0.33904 52 1PX 0.00117 -0.00247 -0.11722 -0.05277 0.39046 53 1PY -0.00327 0.00561 0.23988 0.29543 -0.45654 54 1PZ 0.00169 -0.00349 -0.10042 -0.13720 0.33686 55 22 H 1S -0.00057 0.00154 0.00455 0.04895 0.03788 56 23 H 1S 0.00129 -0.00223 -0.00215 -0.03679 0.04612 46 47 48 49 50 46 1PZ 1.71438 47 20 O 1S 0.03847 1.85724 48 1PX -0.02585 0.09304 1.45281 49 1PY 0.02524 -0.25200 -0.00770 1.40152 50 1PZ 0.02803 0.02948 -0.30469 -0.06697 1.71427 51 21 C 1S 0.13020 0.06169 0.15621 0.33899 0.13030 52 1PX -0.13664 -0.11723 -0.05282 -0.39044 -0.13678 53 1PY 0.29137 -0.23984 -0.29542 -0.45631 -0.29148 54 1PZ -0.01236 -0.10050 -0.13732 -0.33699 -0.01255 55 22 H 1S -0.07381 0.00455 0.04894 -0.03787 -0.07381 56 23 H 1S 0.05990 -0.00214 -0.03680 -0.04614 0.05988 51 52 53 54 55 51 21 C 1S 1.12671 52 1PX 0.10468 0.96820 53 1PY -0.00002 0.00001 0.68783 54 1PZ 0.09255 -0.10659 -0.00005 1.00382 55 22 H 1S 0.56385 -0.15174 -0.00012 0.78529 0.87367 56 23 H 1S 0.55895 0.75645 0.00002 -0.26913 -0.05730 56 56 23 H 1S 0.87190 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10352 2 1PX 0.00000 1.05085 3 1PY 0.00000 0.00000 1.00039 4 1PZ 0.00000 0.00000 0.00000 1.01974 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12079 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95946 7 1PY 0.00000 1.04872 8 1PZ 0.00000 0.00000 0.96765 9 3 C 1S 0.00000 0.00000 0.00000 1.12079 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95951 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04873 12 1PZ 0.00000 0.96769 13 4 C 1S 0.00000 0.00000 1.10352 14 1PX 0.00000 0.00000 0.00000 1.05080 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00040 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01972 17 5 H 1S 0.00000 0.85669 18 6 H 1S 0.00000 0.00000 0.85669 19 7 C 1S 0.00000 0.00000 0.00000 1.12966 20 1PX 0.00000 0.00000 0.00000 0.00000 0.88917 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97598 22 1PZ 0.00000 0.99904 23 8 H 1S 0.00000 0.00000 0.82534 24 9 C 1S 0.00000 0.00000 0.00000 1.12964 25 1PX 0.00000 0.00000 0.00000 0.00000 0.88919 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.97597 27 1PZ 0.00000 0.99908 28 10 H 1S 0.00000 0.00000 0.82532 29 11 H 1S 0.00000 0.00000 0.00000 0.86794 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86794 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08631 32 1PX 0.00000 1.07750 33 1PY 0.00000 0.00000 1.00092 34 1PZ 0.00000 0.00000 0.00000 1.09981 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.87074 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.85782 37 16 C 1S 0.00000 1.08632 38 1PX 0.00000 0.00000 1.07751 39 1PY 0.00000 0.00000 0.00000 1.00094 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.09980 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.87074 42 18 H 1S 0.00000 0.85782 43 19 O 1S 0.00000 0.00000 1.85724 44 1PX 0.00000 0.00000 0.00000 1.45279 45 1PY 0.00000 0.00000 0.00000 0.00000 1.40148 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.71438 47 20 O 1S 0.00000 1.85724 48 1PX 0.00000 0.00000 1.45281 49 1PY 0.00000 0.00000 0.00000 1.40152 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.71427 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12671 52 1PX 0.00000 0.96820 53 1PY 0.00000 0.00000 0.68783 54 1PZ 0.00000 0.00000 0.00000 1.00382 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87367 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87190 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05085 3 1PY 1.00039 4 1PZ 1.01974 5 2 C 1S 1.12079 6 1PX 0.95946 7 1PY 1.04872 8 1PZ 0.96765 9 3 C 1S 1.12079 10 1PX 0.95951 11 1PY 1.04873 12 1PZ 0.96769 13 4 C 1S 1.10352 14 1PX 1.05080 15 1PY 1.00040 16 1PZ 1.01972 17 5 H 1S 0.85669 18 6 H 1S 0.85669 19 7 C 1S 1.12966 20 1PX 0.88917 21 1PY 0.97598 22 1PZ 0.99904 23 8 H 1S 0.82534 24 9 C 1S 1.12964 25 1PX 0.88919 26 1PY 0.97597 27 1PZ 0.99908 28 10 H 1S 0.82532 29 11 H 1S 0.86794 30 12 H 1S 0.86794 31 13 C 1S 1.08631 32 1PX 1.07750 33 1PY 1.00092 34 1PZ 1.09981 35 14 H 1S 0.87074 36 15 H 1S 0.85782 37 16 C 1S 1.08632 38 1PX 1.07751 39 1PY 1.00094 40 1PZ 1.09980 41 17 H 1S 0.87074 42 18 H 1S 0.85782 43 19 O 1S 1.85724 44 1PX 1.45279 45 1PY 1.40148 46 1PZ 1.71438 47 20 O 1S 1.85724 48 1PX 1.45281 49 1PY 1.40152 50 1PZ 1.71427 51 21 C 1S 1.12671 52 1PX 0.96820 53 1PY 0.68783 54 1PZ 1.00382 55 22 H 1S 0.87367 56 23 H 1S 0.87190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174503 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096614 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096708 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174434 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856686 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856691 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993850 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825336 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993882 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825320 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867938 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867944 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 4.264543 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870738 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857821 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264564 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870736 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857823 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425897 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425845 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786553 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873672 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871903 Mulliken charges: 1 1 C -0.174503 2 C -0.096614 3 C -0.096708 4 C -0.174434 5 H 0.143314 6 H 0.143309 7 C 0.006150 8 H 0.174664 9 C 0.006118 10 H 0.174680 11 H 0.132062 12 H 0.132056 13 C -0.264543 14 H 0.129262 15 H 0.142179 16 C -0.264564 17 H 0.129264 18 H 0.142177 19 O -0.425897 20 O -0.425845 21 C 0.213447 22 H 0.126328 23 H 0.128097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031188 2 C 0.035442 3 C 0.035353 4 C -0.031125 7 C 0.180814 9 C 0.180798 13 C 0.006898 16 C 0.006878 19 O -0.425897 20 O -0.425845 21 C 0.467871 APT charges: 1 1 C -0.174503 2 C -0.096614 3 C -0.096708 4 C -0.174434 5 H 0.143314 6 H 0.143309 7 C 0.006150 8 H 0.174664 9 C 0.006118 10 H 0.174680 11 H 0.132062 12 H 0.132056 13 C -0.264543 14 H 0.129262 15 H 0.142179 16 C -0.264564 17 H 0.129264 18 H 0.142177 19 O -0.425897 20 O -0.425845 21 C 0.213447 22 H 0.126328 23 H 0.128097 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031188 2 C 0.035442 3 C 0.035353 4 C -0.031125 7 C 0.180814 9 C 0.180798 13 C 0.006898 16 C 0.006878 19 O -0.425897 20 O -0.425845 21 C 0.467871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0000 Z= -0.8204 Tot= 1.4154 N-N= 3.821422452047D+02 E-N=-6.880770293131D+02 KE=-3.752893616992D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165563 -1.023686 2 O -1.086769 -1.118408 3 O -1.057418 -0.868343 4 O -0.964276 -0.969614 5 O -0.953676 -0.967476 6 O -0.944926 -0.984038 7 O -0.867810 -0.803185 8 O -0.801065 -0.736000 9 O -0.787718 -0.817653 10 O -0.765503 -0.794924 11 O -0.658267 -0.633345 12 O -0.634237 -0.606765 13 O -0.621558 -0.602767 14 O -0.602478 -0.640957 15 O -0.583670 -0.555583 16 O -0.567808 -0.543473 17 O -0.552639 -0.507343 18 O -0.528807 -0.499504 19 O -0.502933 -0.527584 20 O -0.499279 -0.493995 21 O -0.493850 -0.487799 22 O -0.486210 -0.342748 23 O -0.463799 -0.415817 24 O -0.461719 -0.470802 25 O -0.443940 -0.403940 26 O -0.429387 -0.448087 27 O -0.423917 -0.445394 28 O -0.388793 -0.382056 29 O -0.308446 -0.370857 30 O -0.298954 -0.302324 31 V 0.016326 -0.300421 32 V 0.017882 -0.285183 33 V 0.061143 -0.190744 34 V 0.083466 -0.151132 35 V 0.089342 -0.257396 36 V 0.113459 -0.133734 37 V 0.143963 -0.214548 38 V 0.148814 -0.227471 39 V 0.162429 -0.159853 40 V 0.168108 -0.154103 41 V 0.173744 -0.219009 42 V 0.184888 -0.270748 43 V 0.185583 -0.196646 44 V 0.188629 -0.267247 45 V 0.192293 -0.245692 46 V 0.199761 -0.225999 47 V 0.207498 -0.259822 48 V 0.208362 -0.240236 49 V 0.212162 -0.257048 50 V 0.217983 -0.270278 51 V 0.219139 -0.261652 52 V 0.227081 -0.263243 53 V 0.230031 -0.261824 54 V 0.236028 -0.243489 55 V 0.239533 -0.246722 56 V 0.241072 -0.215541 Total kinetic energy from orbitals=-3.752893616992D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.127 -0.001 83.075 -0.858 0.007 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 -0.000002063 0.000002052 -0.000001368 2 6 -0.000003866 -0.000002847 0.000007371 3 6 -0.000004840 -0.000001711 0.000003810 4 6 -0.000000623 0.000000458 -0.000001425 5 1 0.000000066 -0.000000035 -0.000000505 6 1 0.000000520 0.000000102 0.000000104 7 6 0.000013090 -0.000005522 -0.000012380 8 1 -0.000004297 0.000002235 0.000000461 9 6 -0.000005652 0.000000998 0.000002722 10 1 0.000004568 0.000000308 0.000001343 11 1 -0.000000382 0.000000263 -0.000000067 12 1 0.000001549 0.000000190 -0.000001112 13 6 0.000000748 -0.000000292 -0.000000144 14 1 0.000000361 0.000000150 -0.000000120 15 1 -0.000000431 -0.000000364 -0.000000598 16 6 0.000000252 -0.000000798 -0.000000245 17 1 -0.000001114 0.000000530 -0.000000094 18 1 -0.000000092 -0.000000302 0.000000924 19 8 0.000004631 0.000002131 0.000004438 20 8 -0.000005299 -0.000002628 -0.000006039 21 6 0.000002466 0.000005502 0.000003811 22 1 0.000000215 -0.000000382 0.000000126 23 1 0.000000191 -0.000000035 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013090 RMS 0.000003300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 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 -0.636721 0.698206 1.451578 2 6 0 -1.015892 1.352744 0.274255 3 6 0 -1.016164 -1.352802 0.274113 4 6 0 -0.636799 -0.698496 1.451469 5 1 0 -0.186969 1.251717 2.270620 6 1 0 -0.187058 -1.252179 2.270404 7 6 0 0.571896 0.706840 -0.948344 8 1 0 0.272116 1.407798 -1.706264 9 6 0 0.571941 -0.706577 -0.948631 10 1 0 0.271788 -1.407371 -1.706535 11 1 0 -0.872699 -2.429034 0.184586 12 1 0 -0.872420 2.429008 0.185023 13 6 0 -2.119691 -0.771269 -0.578332 14 1 0 -2.060340 -1.156470 -1.613371 15 1 0 -3.090990 -1.137508 -0.183372 16 6 0 -2.119490 0.771514 -0.578329 17 1 0 -2.059880 1.156693 -1.613363 18 1 0 -3.090746 1.138018 -0.183524 19 8 0 1.711325 1.163823 -0.248485 20 8 0 1.711257 -1.163864 -0.248848 21 6 0 2.365249 -0.000128 0.323571 22 1 0 2.199567 -0.000298 1.408880 23 1 0 3.410834 -0.000102 -0.009035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399385 0.000000 3 C 2.395211 2.705545 0.000000 4 C 1.396702 2.395230 1.399357 0.000000 5 H 1.086039 2.163976 3.384837 2.162565 0.000000 6 H 2.162562 3.384848 2.163959 1.086041 2.503896 7 C 2.687091 2.105472 2.873753 3.032329 3.351790 8 H 3.361766 2.363145 3.633521 3.903061 4.006336 9 C 3.032372 2.873581 2.105893 2.687303 3.843753 10 H 3.902886 3.633165 2.363211 3.361700 4.806139 11 H 3.382393 3.785549 1.089437 2.157638 4.285987 12 H 2.157636 1.089446 3.785589 3.382409 2.491099 13 C 2.911888 2.541005 1.510832 2.514827 3.993045 14 H 3.854922 3.309102 2.165974 3.410198 4.939055 15 H 3.473664 3.273653 2.135543 2.981357 4.490413 16 C 2.514856 1.510846 2.541004 2.911938 3.475880 17 H 3.410198 2.165975 3.308999 3.854878 4.313021 18 H 2.981482 2.135577 3.273760 3.473880 3.803639 19 O 2.936040 2.783283 3.747760 3.445542 3.155493 20 O 3.445542 3.747572 2.783525 2.936156 3.973162 21 C 3.282057 3.642089 3.642270 3.282098 3.445567 22 H 2.921346 3.668416 3.668499 2.921347 2.829434 23 H 4.359326 4.637494 4.637702 4.359376 4.439376 6 7 8 9 10 6 H 0.000000 7 C 3.843709 0.000000 8 H 4.806268 1.075013 0.000000 9 C 3.352006 1.413416 2.265940 0.000000 10 H 4.006328 2.266011 2.815170 1.074999 0.000000 11 H 2.491129 3.633743 4.428001 2.517543 2.435155 12 H 4.285986 2.517227 2.435118 3.633627 4.427754 13 C 3.475865 3.092952 3.426559 2.717754 2.719676 14 H 4.313009 3.292848 3.467629 2.751942 2.347435 15 H 3.803549 4.171754 4.484225 3.766747 3.701503 16 C 3.993107 2.717472 2.719720 3.092843 3.426164 17 H 4.939005 2.751520 2.347315 3.292434 3.466956 18 H 4.490680 3.766406 3.701401 4.171714 4.483883 19 O 3.973125 1.413130 2.062999 2.299303 3.287737 20 O 3.155634 2.299341 3.287649 1.413099 2.063060 21 C 3.445586 2.309478 3.237853 2.309442 3.237938 22 H 2.829383 2.950570 3.924529 2.950569 3.924537 23 H 4.439410 3.072725 3.835924 3.072663 3.836081 11 12 13 14 15 11 H 0.000000 12 H 4.858042 0.000000 13 C 2.210253 3.518547 0.000000 14 H 2.502511 4.183423 1.105987 0.000000 15 H 2.593116 4.216374 1.110651 1.762809 0.000000 16 C 3.518527 2.210244 1.542783 2.189048 2.178111 17 H 4.183236 2.502606 2.189042 2.313163 2.893341 18 H 4.216527 2.592963 2.178118 2.893246 2.275526 19 O 4.446723 2.909357 4.304656 4.633802 5.325654 20 O 2.909527 4.446612 3.865081 4.010850 4.802766 21 C 4.050087 4.049987 4.639265 4.967364 5.596532 22 H 4.103227 4.103226 4.816575 5.349536 5.640789 23 H 4.928067 4.927930 5.612976 5.817630 6.602863 16 17 18 19 20 16 C 0.000000 17 H 1.105989 0.000000 18 H 1.110646 1.762803 0.000000 19 O 3.864951 4.010602 4.802580 0.000000 20 O 4.304517 4.633396 5.325614 2.327687 0.000000 21 C 4.639153 4.967063 5.596464 1.452462 1.452464 22 H 4.816529 5.349343 5.640827 2.083367 2.083361 23 H 5.612840 5.817280 6.602750 2.073738 2.073744 21 22 23 21 C 0.000000 22 H 1.097882 0.000000 23 H 1.097212 1.864846 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): 1.9574747 1.0844355 0.9968043 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 382.3010650350 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.071445 0.000003 -0.007986 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736574139739E-02 A.U. after 16 cycles NFock= 15 Conv=0.23D-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=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.79D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-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 0.001366349 -0.005094083 0.003336974 2 6 0.010136584 -0.002755186 -0.011297651 3 6 0.010130529 0.002750626 -0.011297142 4 6 0.001368023 0.005095729 0.003337709 5 1 -0.000798910 0.000160722 0.000279991 6 1 -0.000798582 -0.000160585 0.000280735 7 6 -0.010690717 0.007288750 0.009108451 8 1 0.001149480 -0.000726628 -0.000907790 9 6 -0.010705504 -0.007293085 0.009120060 10 1 0.001158228 0.000728809 -0.000907263 11 1 0.000011789 0.000075636 0.000065022 12 1 0.000013415 -0.000075232 0.000064167 13 6 -0.000691203 -0.000109864 0.000138276 14 1 -0.000225598 0.000029876 -0.000024602 15 1 0.000087735 -0.000050445 0.000176759 16 6 -0.000692056 0.000108873 0.000137948 17 1 -0.000227261 -0.000029192 -0.000024643 18 1 0.000088119 0.000049758 0.000178404 19 8 0.000028442 -0.000482202 -0.000686929 20 8 0.000018139 0.000482200 -0.000698450 21 6 -0.000656611 0.000005960 -0.000316303 22 1 -0.000007607 -0.000000440 -0.000017398 23 1 -0.000062783 0.000000000 -0.000046325 ------------------------------------------------------------------- Cartesian Forces: Max 0.011297651 RMS 0.003928946 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 = 0.000015328 at pt 45 Maximum DWI gradient std dev = 0.025509968 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 0.25789 # 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 -0.635180 0.692339 1.455349 2 6 0 -1.003940 1.349434 0.261169 3 6 0 -1.004216 -1.349495 0.261028 4 6 0 -0.635257 -0.692628 1.455241 5 1 0 -0.198055 1.254431 2.275162 6 1 0 -0.198143 -1.254888 2.274949 7 6 0 0.559453 0.714999 -0.937511 8 1 0 0.287538 1.400057 -1.721820 9 6 0 0.559481 -0.714740 -0.937781 10 1 0 0.287281 -1.399626 -1.722116 11 1 0 -0.872862 -2.428549 0.185678 12 1 0 -0.872567 2.428518 0.186106 13 6 0 -2.120558 -0.771399 -0.578149 14 1 0 -2.063481 -1.155955 -1.613901 15 1 0 -3.089966 -1.138244 -0.181040 16 6 0 -2.120359 0.771643 -0.578144 17 1 0 -2.063044 1.156187 -1.613889 18 1 0 -3.089719 1.138744 -0.181168 19 8 0 1.711395 1.163411 -0.249083 20 8 0 1.711321 -1.163450 -0.249453 21 6 0 2.364450 -0.000123 0.323192 22 1 0 2.199467 -0.000302 1.408640 23 1 0 3.410013 -0.000103 -0.009675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412028 0.000000 3 C 2.394092 2.698929 0.000000 4 C 1.384967 2.394108 1.412002 0.000000 5 H 1.085872 2.171323 3.389257 2.157418 0.000000 6 H 2.157415 3.389264 2.171309 1.085876 2.509319 7 C 2.674592 2.069672 2.853715 3.022252 3.344559 8 H 3.383294 2.367007 3.627720 3.914664 4.029004 9 C 3.022277 2.853520 2.070073 2.674778 3.843760 10 H 3.914529 3.627396 2.367137 3.383270 4.822634 11 H 3.377647 3.781010 1.089628 2.163716 4.287848 12 H 2.163712 1.089640 3.781048 3.377658 2.489499 13 C 2.912729 2.539532 1.511500 2.519325 3.992667 14 H 3.857010 3.303859 2.162141 3.416742 4.941111 15 H 3.471998 3.276522 2.142522 2.983552 4.485640 16 C 2.519353 1.511516 2.539529 2.912777 3.474147 17 H 3.416748 2.162148 3.303766 3.856974 4.314226 18 H 2.983659 2.142551 3.276613 3.472195 3.795874 19 O 2.938267 2.769116 3.734897 3.443309 3.166401 20 O 3.443308 3.734697 2.769358 2.938381 3.983158 21 C 3.280101 3.629215 3.629404 3.280142 3.456953 22 H 2.918417 3.660641 3.660727 2.918415 2.841359 23 H 4.357678 4.623591 4.623804 4.357726 4.451122 6 7 8 9 10 6 H 0.000000 7 C 3.843735 0.000000 8 H 4.822736 1.076282 0.000000 9 C 3.344755 1.429738 2.271791 0.000000 10 H 4.029034 2.271854 2.799683 1.076263 0.000000 11 H 2.489534 3.632488 4.432076 2.500181 2.458514 12 H 4.287842 2.499869 2.458405 3.632348 4.431844 13 C 3.474134 3.085608 3.438333 2.704654 2.738798 14 H 4.314212 3.292074 3.474497 2.744401 2.365833 15 H 3.795804 4.162333 4.497167 3.751063 3.721428 16 C 3.992729 2.704394 2.738771 3.085484 3.437994 17 H 4.941072 2.744016 2.365662 3.291675 3.473891 18 H 4.485888 3.750743 3.721258 4.162274 4.496884 19 O 3.983119 1.414912 2.062117 2.308389 3.281324 20 O 3.166547 2.308418 3.281248 1.414876 2.062136 21 C 3.456974 2.314905 3.233596 2.314874 3.233655 22 H 2.841304 2.950546 3.926354 2.950537 3.926346 23 H 4.451155 3.081873 3.826453 3.081822 3.826563 11 12 13 14 15 11 H 0.000000 12 H 4.857067 0.000000 13 C 2.210503 3.518670 0.000000 14 H 2.505105 4.184106 1.106310 0.000000 15 H 2.591316 4.215856 1.109965 1.762690 0.000000 16 C 3.518650 2.210498 1.543042 2.188986 2.178416 17 H 4.183934 2.505203 2.188984 2.312142 2.893448 18 H 4.215994 2.591172 2.178420 2.893360 2.276988 19 O 4.446299 2.909767 4.305303 4.635933 5.324970 20 O 2.909951 4.446169 3.865882 4.013839 4.801840 21 C 4.049240 4.049119 4.639243 4.969390 5.594659 22 H 4.102587 4.102578 4.817109 5.352010 5.639157 23 H 4.927325 4.927172 5.612956 5.819680 6.601095 16 17 18 19 20 16 C 0.000000 17 H 1.106312 0.000000 18 H 1.109961 1.762684 0.000000 19 O 3.865760 4.013619 4.801658 0.000000 20 O 4.305159 4.635540 5.324917 2.326861 0.000000 21 C 4.639131 4.969108 5.594582 1.451823 1.451836 22 H 4.817064 5.351835 5.639184 2.083384 2.083380 23 H 5.612822 5.819352 6.600977 2.072772 2.072782 21 22 23 21 C 0.000000 22 H 1.097915 0.000000 23 H 1.097271 1.864682 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): 1.9604737 1.0870562 0.9989959 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 382.4161861408 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= 0.000036 0.000000 -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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111982840865E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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=5.17D-04 Max=7.05D-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=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-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 0.002605820 -0.008975650 0.006240121 2 6 0.021197916 -0.005907348 -0.022589557 3 6 0.021191124 0.005907374 -0.022585017 4 6 0.002606532 0.008975065 0.006241797 5 1 -0.001689849 0.000392348 0.000633857 6 1 -0.001690103 -0.000392092 0.000634131 7 6 -0.021891939 0.014005345 0.018810679 8 1 0.002282983 -0.001351878 -0.001988153 9 6 -0.021897654 -0.014009296 0.018813921 10 1 0.002285066 0.001352696 -0.001988592 11 1 -0.000001553 0.000134911 0.000148797 12 1 -0.000001557 -0.000135087 0.000148784 13 6 -0.001430580 -0.000198706 0.000263801 14 1 -0.000490608 0.000086916 -0.000078971 15 1 0.000188973 -0.000130001 0.000379520 16 6 -0.001432281 0.000198246 0.000265745 17 1 -0.000491858 -0.000086546 -0.000078753 18 1 0.000189115 0.000129489 0.000380770 19 8 0.000054581 -0.000990636 -0.001415294 20 8 0.000051301 0.000993527 -0.001419643 21 6 -0.001486708 0.000001464 -0.000688186 22 1 -0.000018175 -0.000000132 -0.000032362 23 1 -0.000130546 -0.000000010 -0.000097395 ------------------------------------------------------------------- Cartesian Forces: Max 0.022589557 RMS 0.007933588 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 = 0.000013082 at pt 13 Maximum DWI gradient std dev = 0.010877187 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.51572 # 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 -0.633700 0.687313 1.458893 2 6 0 -0.991625 1.346025 0.248146 3 6 0 -0.991905 -1.346085 0.248007 4 6 0 -0.633776 -0.687602 1.458786 5 1 0 -0.209792 1.257368 2.279785 6 1 0 -0.209882 -1.257824 2.279574 7 6 0 0.546827 0.722960 -0.926585 8 1 0 0.302720 1.391449 -1.736165 9 6 0 0.546852 -0.722703 -0.926854 10 1 0 0.302472 -1.391016 -1.736467 11 1 0 -0.872901 -2.427850 0.186640 12 1 0 -0.872607 2.427819 0.187068 13 6 0 -2.121356 -0.771503 -0.577993 14 1 0 -2.066910 -1.155324 -1.614475 15 1 0 -3.088587 -1.139216 -0.178329 16 6 0 -2.121158 0.771746 -0.577987 17 1 0 -2.066481 1.155558 -1.614462 18 1 0 -3.088339 1.139713 -0.178450 19 8 0 1.711404 1.162972 -0.249692 20 8 0 1.711329 -1.163010 -0.250064 21 6 0 2.363555 -0.000123 0.322793 22 1 0 2.199333 -0.000303 1.408413 23 1 0 3.409093 -0.000103 -0.010368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424051 0.000000 3 C 2.393588 2.692110 0.000000 4 C 1.374914 2.393605 1.424023 0.000000 5 H 1.085598 2.178688 3.393787 2.153302 0.000000 6 H 2.153298 3.393796 2.178672 1.085602 2.515191 7 C 2.661846 2.033480 2.833427 3.012226 3.337496 8 H 3.403099 2.369574 3.620371 3.925199 4.050741 9 C 3.012248 2.833226 2.033882 2.662028 3.843921 10 H 3.925073 3.620051 2.369719 3.403086 4.838040 11 H 3.373439 3.776243 1.090020 2.168871 4.289732 12 H 2.168865 1.090034 3.776281 3.373448 2.487718 13 C 2.913790 2.538252 1.512641 2.523570 3.992153 14 H 3.859403 3.298839 2.158904 3.423094 4.943200 15 H 3.470327 3.279565 2.149566 2.984995 4.480334 16 C 2.523597 1.512659 2.538245 2.913837 3.472177 17 H 3.423102 2.158911 3.298746 3.859370 4.315416 18 H 2.985098 2.149595 3.279648 3.470519 3.787188 19 O 2.940243 2.754582 3.721687 3.441423 3.177761 20 O 3.441423 3.721483 2.754826 2.940357 3.993629 21 C 3.278236 3.615926 3.616119 3.278277 3.468893 22 H 2.915723 3.652538 3.652626 2.915721 2.853929 23 H 4.356081 4.609253 4.609470 4.356129 4.463448 6 7 8 9 10 6 H 0.000000 7 C 3.843900 0.000000 8 H 4.838136 1.077908 0.000000 9 C 3.337691 1.445663 2.276889 0.000000 10 H 4.050782 2.276952 2.782465 1.077885 0.000000 11 H 2.487756 3.630771 4.434671 2.482558 2.480900 12 H 4.289725 2.482249 2.480782 3.630630 4.434444 13 C 3.472165 3.078009 3.449039 2.691360 2.756955 14 H 4.315400 3.291317 3.480806 2.737104 2.384199 15 H 3.787122 4.152568 4.509110 3.734995 3.740385 16 C 3.992215 2.691105 2.756918 3.077883 3.448710 17 H 4.943165 2.736730 2.384024 3.290923 3.480210 18 H 4.480577 3.734679 3.740205 4.152507 4.508836 19 O 3.993593 1.417052 2.060629 2.317434 3.273903 20 O 3.177910 2.317462 3.273826 1.417012 2.060645 21 C 3.468917 2.320409 3.228439 2.320377 3.228498 22 H 2.853875 2.950611 3.927147 2.950598 3.927141 23 H 4.463483 3.091091 3.816326 3.091040 3.816432 11 12 13 14 15 11 H 0.000000 12 H 4.855669 0.000000 13 C 2.210609 3.518572 0.000000 14 H 2.507787 4.184595 1.106606 0.000000 15 H 2.589024 4.215189 1.109269 1.762554 0.000000 16 C 3.518553 2.210604 1.543249 2.188801 2.178857 17 H 4.184426 2.507886 2.188799 2.310882 2.893642 18 H 4.215325 2.588878 2.178861 2.893558 2.278928 19 O 4.445562 2.909933 4.305813 4.638188 5.324009 20 O 2.910116 4.445432 3.866561 4.017060 4.800511 21 C 4.048092 4.047971 4.639060 4.971571 5.592361 22 H 4.101748 4.101741 4.817564 5.354695 5.637107 23 H 4.926281 4.926129 5.612765 5.821882 6.598912 16 17 18 19 20 16 C 0.000000 17 H 1.106608 0.000000 18 H 1.109265 1.762548 0.000000 19 O 3.866442 4.016848 4.800328 0.000000 20 O 4.305668 4.637800 5.323953 2.325983 0.000000 21 C 4.638949 4.971295 5.592282 1.451148 1.451162 22 H 4.817520 5.354527 5.637131 2.083410 2.083407 23 H 5.612631 5.821562 6.598792 2.071755 2.071766 21 22 23 21 C 0.000000 22 H 1.097971 0.000000 23 H 1.097336 1.864526 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): 1.9634995 1.0897748 1.0012176 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 382.5424905679 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= 0.000018 0.000000 -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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173219209693E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.70D-08 Max=4.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-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 0.003404424 -0.010452055 0.007908608 2 6 0.030324092 -0.008574431 -0.030992723 3 6 0.030316911 0.008576115 -0.030987554 4 6 0.003404632 0.010451145 0.007911275 5 1 -0.002460682 0.000604762 0.000906507 6 1 -0.002461150 -0.000604462 0.000906913 7 6 -0.030720334 0.018559679 0.026388792 8 1 0.003035738 -0.001938788 -0.002579587 9 6 -0.030725025 -0.018564419 0.026390830 10 1 0.003037160 0.001939036 -0.002580878 11 1 0.000032036 0.000206626 0.000163408 12 1 0.000031543 -0.000206827 0.000163661 13 6 -0.001777349 -0.000214820 0.000292306 14 1 -0.000747580 0.000140966 -0.000124989 15 1 0.000339717 -0.000227460 0.000612371 16 6 -0.001779214 0.000214530 0.000294380 17 1 -0.000748854 -0.000140598 -0.000124832 18 1 0.000339829 0.000226937 0.000613618 19 8 -0.000146871 -0.001447850 -0.001979631 20 8 -0.000148756 0.001450985 -0.001983161 21 6 -0.002321197 0.000001020 -0.001006812 22 1 -0.000030554 -0.000000106 -0.000044991 23 1 -0.000198516 0.000000015 -0.000147510 ------------------------------------------------------------------- Cartesian Forces: Max 0.030992723 RMS 0.010983744 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 = 0.000017667 at pt 28 Maximum DWI gradient std dev = 0.006646562 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77357 # 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 -0.632327 0.683260 1.462033 2 6 0 -0.978798 1.342374 0.235277 3 6 0 -0.979080 -1.342433 0.235140 4 6 0 -0.632403 -0.683549 1.461927 5 1 0 -0.222242 1.260555 2.284411 6 1 0 -0.222335 -1.261009 2.284202 7 6 0 0.533961 0.730476 -0.915475 8 1 0 0.317192 1.382035 -1.748877 9 6 0 0.533983 -0.730221 -0.915743 10 1 0 0.316950 -1.381600 -1.749186 11 1 0 -0.872550 -2.426835 0.187236 12 1 0 -0.872259 2.426803 0.187666 13 6 0 -2.122027 -0.771576 -0.577889 14 1 0 -2.070804 -1.154603 -1.615107 15 1 0 -3.086660 -1.140470 -0.175002 16 6 0 -2.121830 0.771819 -0.577883 17 1 0 -2.070380 1.154839 -1.615094 18 1 0 -3.086412 1.140964 -0.175117 19 8 0 1.711307 1.162504 -0.250313 20 8 0 1.711231 -1.162541 -0.250685 21 6 0 2.362529 -0.000123 0.322362 22 1 0 2.199163 -0.000303 1.408184 23 1 0 3.408048 -0.000102 -0.011132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435063 0.000000 3 C 2.393520 2.684807 0.000000 4 C 1.366809 2.393538 1.435033 0.000000 5 H 1.085239 2.185869 3.398215 2.150407 0.000000 6 H 2.150404 3.398225 2.185852 1.085243 2.521564 7 C 2.648585 1.996770 2.812501 3.001985 3.330480 8 H 3.420499 2.370239 3.611007 3.934162 4.071015 9 C 3.002004 2.812296 1.997172 2.648764 3.843963 10 H 3.934044 3.610691 2.370396 3.420496 4.851970 11 H 3.369793 3.771012 1.090674 2.172914 4.291606 12 H 2.172906 1.090689 3.771048 3.369801 2.485758 13 C 2.914968 2.537123 1.514339 2.527366 3.991428 14 H 3.862092 3.294131 2.156515 3.429145 4.945343 15 H 3.468375 3.282670 2.156594 2.985246 4.474206 16 C 2.527394 1.514359 2.537113 2.915015 3.469873 17 H 3.429154 2.156523 3.294036 3.862060 4.316588 18 H 2.985346 2.156623 3.282746 3.468562 3.777175 19 O 2.941840 2.739492 3.707905 3.439862 3.189522 20 O 3.439862 3.707697 2.739738 2.941955 4.004551 21 C 3.276435 3.601993 3.602188 3.276477 3.481377 22 H 2.913330 3.643889 3.643978 2.913328 2.867183 23 H 4.354518 4.594277 4.594496 4.354566 4.476358 6 7 8 9 10 6 H 0.000000 7 C 3.843947 0.000000 8 H 4.852061 1.079850 0.000000 9 C 3.330676 1.460698 2.280951 0.000000 10 H 4.071067 2.281016 2.763635 1.079826 0.000000 11 H 2.485799 3.628065 4.435257 2.464426 2.501431 12 H 4.291599 2.464122 2.501306 3.627924 4.435036 13 C 3.469862 3.069918 3.458185 2.677732 2.773567 14 H 4.316570 3.290564 3.486395 2.730225 2.402265 15 H 3.777112 4.142177 4.519548 3.718340 3.757760 16 C 3.991491 2.677480 2.773521 3.069791 3.457863 17 H 4.945311 2.729861 2.402086 3.290176 3.485807 18 H 4.474446 3.718027 3.757573 4.142116 4.519281 19 O 4.004516 1.419589 2.058505 2.326219 3.265473 20 O 3.189675 2.326247 3.265393 1.419547 2.058521 21 C 3.481404 2.325872 3.222390 2.325840 3.222450 22 H 2.867131 2.950648 3.926793 2.950634 3.926791 23 H 4.476396 3.100316 3.805713 3.100265 3.805818 11 12 13 14 15 11 H 0.000000 12 H 4.853637 0.000000 13 C 2.210541 3.518184 0.000000 14 H 2.510543 4.184850 1.106868 0.000000 15 H 2.586162 4.214324 1.108565 1.762403 0.000000 16 C 3.518166 2.210535 1.543395 2.188502 2.179463 17 H 4.184684 2.510643 2.188501 2.309443 2.893982 18 H 4.214460 2.586013 2.179466 2.893901 2.281434 19 O 4.444223 2.909483 4.306091 4.640691 5.322578 20 O 2.909663 4.444093 3.867013 4.020635 4.798539 21 C 4.046348 4.046229 4.638625 4.974039 5.589403 22 H 4.100511 4.100505 4.817887 5.357734 5.634393 23 H 4.924622 4.924471 5.612318 5.824382 6.596099 16 17 18 19 20 16 C 0.000000 17 H 1.106869 0.000000 18 H 1.108561 1.762397 0.000000 19 O 3.866895 4.020428 4.798356 0.000000 20 O 4.305945 4.640307 5.322521 2.325045 0.000000 21 C 4.638514 4.973767 5.589322 1.450430 1.450445 22 H 4.817843 5.357570 5.634415 2.083443 2.083440 23 H 5.612185 5.824067 6.595978 2.070698 2.070709 21 22 23 21 C 0.000000 22 H 1.098042 0.000000 23 H 1.097419 1.864366 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): 1.9668112 1.0926908 1.0035438 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 382.6921018088 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000006 0.000000 -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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250388194213E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.30D-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 0.003723314 -0.009911022 0.008211446 2 6 0.037036043 -0.010708811 -0.036079425 3 6 0.037030618 0.010712065 -0.036075505 4 6 0.003722851 0.009910257 0.008214950 5 1 -0.003053415 0.000770749 0.001065032 6 1 -0.003054054 -0.000770394 0.001065556 7 6 -0.036726222 0.020581151 0.031572315 8 1 0.003345330 -0.002414851 -0.002668549 9 6 -0.036732561 -0.020587828 0.031574884 10 1 0.003346831 0.002415182 -0.002670025 11 1 0.000140487 0.000308722 0.000090803 12 1 0.000139714 -0.000308884 0.000091197 13 6 -0.001671923 -0.000167292 0.000204053 14 1 -0.000989757 0.000179642 -0.000156114 15 1 0.000536587 -0.000331556 0.000874674 16 6 -0.001673791 0.000167136 0.000206115 17 1 -0.000991067 -0.000179254 -0.000156004 18 1 0.000536689 0.000330995 0.000875942 19 8 -0.000622735 -0.001817414 -0.002361921 20 8 -0.000623632 0.001820697 -0.002364974 21 6 -0.003110415 0.000000749 -0.001268720 22 1 -0.000045027 -0.000000081 -0.000055172 23 1 -0.000263866 0.000000043 -0.000190557 ------------------------------------------------------------------- Cartesian Forces: Max 0.037036043 RMS 0.012957396 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 = 0.000015460 at pt 45 Maximum DWI gradient std dev = 0.004612461 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.03141 # 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 -0.631065 0.680081 1.464736 2 6 0 -0.965484 1.338481 0.222592 3 6 0 -0.965768 -1.338539 0.222456 4 6 0 -0.631141 -0.680370 1.464631 5 1 0 -0.235368 1.263958 2.288947 6 1 0 -0.235463 -1.264411 2.288740 7 6 0 0.520902 0.737488 -0.904191 8 1 0 0.330575 1.371956 -1.759711 9 6 0 0.520922 -0.737236 -0.904458 10 1 0 0.330340 -1.371520 -1.760026 11 1 0 -0.871672 -2.425467 0.187339 12 1 0 -0.871385 2.425434 0.187771 13 6 0 -2.122524 -0.771618 -0.577842 14 1 0 -2.075207 -1.153845 -1.615770 15 1 0 -3.084094 -1.141996 -0.170951 16 6 0 -2.122328 0.771861 -0.577834 17 1 0 -2.074788 1.154083 -1.615756 18 1 0 -3.083846 1.142489 -0.171061 19 8 0 1.711070 1.162006 -0.250941 20 8 0 1.710994 -1.162042 -0.251315 21 6 0 2.361360 -0.000122 0.321899 22 1 0 2.198950 -0.000303 1.407945 23 1 0 3.406863 -0.000102 -0.011971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445078 0.000000 3 C 2.393765 2.677020 0.000000 4 C 1.360451 2.393785 1.445047 0.000000 5 H 1.084810 2.192817 3.402478 2.148614 0.000000 6 H 2.148611 3.402491 2.192799 1.084813 2.528369 7 C 2.634794 1.959637 2.790951 2.991462 3.323439 8 H 3.435186 2.368631 3.599482 3.941234 4.089448 9 C 2.991478 2.790743 1.960037 2.634970 3.843772 10 H 3.941123 3.599172 2.368801 3.435193 4.864149 11 H 3.366609 3.765282 1.091559 2.175935 4.293424 12 H 2.175926 1.091574 3.765316 3.366617 2.483643 13 C 2.916163 2.536130 1.516562 2.530661 3.990414 14 H 3.865016 3.289795 2.155004 3.434877 4.947483 15 H 3.465948 3.285750 2.163494 2.984160 4.467097 16 C 2.530688 1.516584 2.536116 2.916210 3.467161 17 H 3.434887 2.155013 3.289698 3.864987 4.317666 18 H 2.984257 2.163523 3.285819 3.466132 3.765664 19 O 2.943025 2.723843 3.693546 3.438530 3.201569 20 O 3.438530 3.693337 2.724090 2.943141 4.015810 21 C 3.274654 3.587425 3.587621 3.274697 3.494306 22 H 2.911207 3.634700 3.634789 2.911205 2.881045 23 H 4.352950 4.578673 4.578894 4.352999 4.489757 6 7 8 9 10 6 H 0.000000 7 C 3.843761 0.000000 8 H 4.864235 1.081983 0.000000 9 C 3.323634 1.474724 2.283939 0.000000 10 H 4.089512 2.284005 2.743475 1.081959 0.000000 11 H 2.483686 3.624222 4.433601 2.445703 2.519498 12 H 4.293416 2.445405 2.519367 3.624081 4.433386 13 C 3.467151 3.061308 3.465461 2.663770 2.788187 14 H 4.317648 3.289873 3.491157 2.723860 2.419679 15 H 3.765603 4.131114 4.528143 3.701082 3.773089 16 C 3.990477 2.663523 2.788132 3.061181 3.465146 17 H 4.947456 2.723506 2.419497 3.289490 3.490576 18 H 4.467334 3.700772 3.772895 4.131052 4.527882 19 O 4.015778 1.422480 2.055780 2.334664 3.256148 20 O 3.201727 2.334691 3.256065 1.422438 2.055796 21 C 3.494335 2.331234 3.215554 2.331202 3.215616 22 H 2.880995 2.950619 3.925298 2.950602 3.925300 23 H 4.489798 3.109481 3.794824 3.109430 3.794928 11 12 13 14 15 11 H 0.000000 12 H 4.850901 0.000000 13 C 2.210283 3.517479 0.000000 14 H 2.513309 4.184876 1.107083 0.000000 15 H 2.582728 4.213233 1.107861 1.762242 0.000000 16 C 3.517462 2.210275 1.543480 2.188122 2.180229 17 H 4.184712 2.513409 2.188120 2.307928 2.894501 18 H 4.213368 2.582576 2.180233 2.894423 2.284485 19 O 4.442139 2.908228 4.306067 4.643470 5.320566 20 O 2.908406 4.442011 3.867159 4.024565 4.795804 21 C 4.043872 4.043755 4.637883 4.976823 5.585674 22 H 4.098782 4.098778 4.818030 5.361149 5.630891 23 H 4.922193 4.922045 5.611557 5.827211 6.592551 16 17 18 19 20 16 C 0.000000 17 H 1.107084 0.000000 18 H 1.107857 1.762236 0.000000 19 O 3.867041 4.024364 4.795621 0.000000 20 O 4.305921 4.643090 5.320507 2.324047 0.000000 21 C 4.637773 4.976556 5.585592 1.449678 1.449692 22 H 4.817986 5.360990 5.630912 2.083481 2.083478 23 H 5.611424 5.826901 6.592430 2.069618 2.069628 21 22 23 21 C 0.000000 22 H 1.098122 0.000000 23 H 1.097518 1.864193 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): 1.9704928 1.0958354 1.0060015 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 382.8697535900 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000033 0.000000 -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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337319185883E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-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=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003718374 -0.008410556 0.007609936 2 6 0.041694719 -0.012340263 -0.038689166 3 6 0.041692734 0.012345262 -0.038687706 4 6 0.003717193 0.008410130 0.007614002 5 1 -0.003490865 0.000890512 0.001127398 6 1 -0.003491654 -0.000890094 0.001127989 7 6 -0.040430491 0.020808877 0.034865314 8 1 0.003307377 -0.002754105 -0.002428992 9 6 -0.040439991 -0.020817838 0.034869775 10 1 0.003309062 0.002754572 -0.002430506 11 1 0.000303547 0.000422611 -0.000042693 12 1 0.000302581 -0.000422722 -0.000042208 13 6 -0.001220566 -0.000088043 0.000055292 14 1 -0.001209021 0.000197851 -0.000171060 15 1 0.000757665 -0.000427964 0.001148101 16 6 -0.001222460 0.000088016 0.000057352 17 1 -0.001210335 -0.000197425 -0.000170988 18 1 0.000757731 0.000427345 0.001149377 19 8 -0.001312448 -0.002103941 -0.002595718 20 8 -0.001312431 0.002107299 -0.002598238 21 6 -0.003834696 0.000000473 -0.001477387 22 1 -0.000061525 -0.000000054 -0.000063481 23 1 -0.000324498 0.000000055 -0.000226391 ------------------------------------------------------------------- Cartesian Forces: Max 0.041694719 RMS 0.014121062 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 = 0.000011434 at pt 45 Maximum DWI gradient std dev = 0.003375585 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.28924 # 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 -0.629911 0.677633 1.466999 2 6 0 -0.951732 1.334368 0.210106 3 6 0 -0.952015 -1.334424 0.209970 4 6 0 -0.629988 -0.677923 1.466895 5 1 0 -0.249148 1.267539 2.293309 6 1 0 -0.249246 -1.267990 2.293105 7 6 0 0.507714 0.743975 -0.892757 8 1 0 0.342577 1.361381 -1.768576 9 6 0 0.507731 -0.743726 -0.893022 10 1 0 0.342348 -1.360943 -1.768897 11 1 0 -0.870164 -2.423742 0.186868 12 1 0 -0.869881 2.423709 0.187302 13 6 0 -2.122809 -0.771631 -0.577847 14 1 0 -2.080133 -1.153101 -1.616426 15 1 0 -3.080828 -1.143771 -0.166105 16 6 0 -2.122613 0.771874 -0.577839 17 1 0 -2.079719 1.153340 -1.616412 18 1 0 -3.080580 1.144260 -0.166210 19 8 0 1.710664 1.161477 -0.251575 20 8 0 1.710588 -1.161513 -0.251949 21 6 0 2.360040 -0.000122 0.321404 22 1 0 2.198682 -0.000304 1.407693 23 1 0 3.405528 -0.000102 -0.012884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454183 0.000000 3 C 2.394211 2.668792 0.000000 4 C 1.355556 2.394233 1.454152 0.000000 5 H 1.084324 2.199506 3.406543 2.147747 0.000000 6 H 2.147744 3.406558 2.199489 1.084327 2.535528 7 C 2.620503 1.922200 2.768855 2.980624 3.316320 8 H 3.447055 2.364561 3.585802 3.946254 4.105832 9 C 2.980635 2.768646 1.922595 2.620676 3.843274 10 H 3.946150 3.585498 2.364740 3.447072 4.874454 11 H 3.363775 3.759067 1.092633 2.178082 4.295149 12 H 2.178070 1.092650 3.759099 3.363782 2.481392 13 C 2.917277 2.535256 1.519259 2.533430 3.989030 14 H 3.868105 3.285880 2.154356 3.440289 4.949549 15 H 3.462879 3.288732 2.170167 2.981664 4.458873 16 C 2.533456 1.519282 2.535239 2.917324 3.463964 17 H 3.440299 2.154366 3.285781 3.868078 4.318559 18 H 2.981759 2.170196 3.288796 3.463060 3.752525 19 O 2.943789 2.707654 3.678642 3.437322 3.213806 20 O 3.437321 3.678432 2.707901 2.943906 4.027306 21 C 3.272850 3.572266 3.572462 3.272893 3.507596 22 H 2.909305 3.625006 3.625095 2.909304 2.895447 23 H 4.351339 4.562483 4.562704 4.351388 4.503565 6 7 8 9 10 6 H 0.000000 7 C 3.843268 0.000000 8 H 4.874536 1.084214 0.000000 9 C 3.316514 1.487702 2.285902 0.000000 10 H 4.105909 2.285968 2.722324 1.084189 0.000000 11 H 2.481438 3.619195 4.429634 2.426357 2.534708 12 H 4.295141 2.426067 2.534572 3.619055 4.429425 13 C 3.463954 3.052193 3.470692 2.649500 2.800515 14 H 4.318539 3.289308 3.495038 2.718077 2.436156 15 H 3.752466 4.119374 4.534689 3.683232 3.786059 16 C 3.989094 2.649259 2.800452 3.052064 3.470383 17 H 4.949524 2.717732 2.435971 3.288929 3.494464 18 H 4.459106 3.682927 3.785858 4.119311 4.534433 19 O 4.027276 1.425661 2.052539 2.342713 3.246099 20 O 3.213968 2.342739 3.246014 1.425618 2.052556 21 C 3.507630 2.336446 3.208094 2.336413 3.208158 22 H 2.895399 2.950490 3.922754 2.950471 3.922759 23 H 4.503610 3.118518 3.783882 3.118469 3.783985 11 12 13 14 15 11 H 0.000000 12 H 4.847451 0.000000 13 C 2.209837 3.516459 0.000000 14 H 2.516033 4.184700 1.107243 0.000000 15 H 2.578750 4.211900 1.107168 1.762076 0.000000 16 C 3.516443 2.209827 1.543506 2.187692 2.181146 17 H 4.184538 2.516134 2.187690 2.306441 2.895225 18 H 4.212036 2.578595 2.181149 2.895150 2.288031 19 O 4.439223 2.906037 4.305679 4.646529 5.317882 20 O 2.906212 4.439096 3.866931 4.028826 4.792219 21 C 4.040575 4.040461 4.636789 4.979928 5.581097 22 H 4.096496 4.096495 4.817946 5.364932 5.626507 23 H 4.918890 4.918746 5.610433 5.830372 6.588192 16 17 18 19 20 16 C 0.000000 17 H 1.107244 0.000000 18 H 1.107163 1.762070 0.000000 19 O 3.866814 4.028629 4.792035 0.000000 20 O 4.305534 4.646153 5.317822 2.322990 0.000000 21 C 4.636679 4.979666 5.581015 1.448899 1.448913 22 H 4.817903 5.364776 5.626527 2.083522 2.083519 23 H 5.610300 5.830066 6.588071 2.068527 2.068538 21 22 23 21 C 0.000000 22 H 1.098207 0.000000 23 H 1.097631 1.864005 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): 1.9745883 1.0992262 1.0086086 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 383.0783124278 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000063 0.000000 -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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429621703934E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003530342 -0.006710028 0.006541246 2 6 0.044683320 -0.013480256 -0.039618290 3 6 0.044686105 0.013487203 -0.039620224 4 6 0.003528532 0.006710038 0.006545529 5 1 -0.003806252 0.000969542 0.001117940 6 1 -0.003807167 -0.000969074 0.001118573 7 6 -0.042361716 0.019973293 0.036732663 8 1 0.003033570 -0.002960368 -0.002018406 9 6 -0.042375129 -0.019984755 0.036739924 10 1 0.003035360 0.002960916 -0.002019777 11 1 0.000495571 0.000529820 -0.000206778 12 1 0.000494477 -0.000529834 -0.000206233 13 6 -0.000535197 -0.000000479 -0.000101071 14 1 -0.001397748 0.000195068 -0.000169436 15 1 0.000984129 -0.000507312 0.001415058 16 6 -0.000537237 0.000000576 -0.000098993 17 1 -0.001399032 -0.000194589 -0.000169383 18 1 0.000984123 0.000506621 0.001416306 19 8 -0.002146087 -0.002319781 -0.002716903 20 8 -0.002145497 0.002323125 -0.002718926 21 6 -0.004484393 0.000000241 -0.001636443 22 1 -0.000080034 -0.000000022 -0.000070210 23 1 -0.000380038 0.000000056 -0.000256165 ------------------------------------------------------------------- Cartesian Forces: Max 0.044686105 RMS 0.014710788 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 = 0.000008364 at pt 45 Maximum DWI gradient std dev = 0.002543764 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54708 # 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 -0.628861 0.675766 1.468836 2 6 0 -0.937599 1.330071 0.197824 3 6 0 -0.937881 -1.330125 0.197687 4 6 0 -0.628939 -0.676055 1.468734 5 1 0 -0.263581 1.271262 2.297433 6 1 0 -0.263683 -1.271711 2.297231 7 6 0 0.494464 0.749948 -0.881199 8 1 0 0.353005 1.350475 -1.775516 9 6 0 0.494476 -0.749703 -0.881461 10 1 0 0.352783 -1.350035 -1.775842 11 1 0 -0.867962 -2.421684 0.185786 12 1 0 -0.867683 2.421651 0.186222 13 6 0 -2.122849 -0.771618 -0.577898 14 1 0 -2.085577 -1.152420 -1.617036 15 1 0 -3.076818 -1.145758 -0.160418 16 6 0 -2.122654 0.771861 -0.577890 17 1 0 -2.085168 1.152662 -1.617022 18 1 0 -3.076570 1.146245 -0.160518 19 8 0 1.710063 1.160919 -0.252211 20 8 0 1.709987 -1.160953 -0.252586 21 6 0 2.358561 -0.000122 0.320879 22 1 0 2.198349 -0.000304 1.407425 23 1 0 3.404030 -0.000102 -0.013876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462500 0.000000 3 C 2.394767 2.660196 0.000000 4 C 1.351821 2.394792 1.462468 0.000000 5 H 1.083798 2.205928 3.410400 2.147620 0.000000 6 H 2.147617 3.410417 2.205910 1.083801 2.542973 7 C 2.605768 1.884579 2.746326 2.969462 3.309093 8 H 3.456171 2.357996 3.570088 3.949203 4.120117 9 C 2.969468 2.746116 1.884965 2.605936 3.842436 10 H 3.949105 3.569792 2.358182 3.456198 4.882896 11 H 3.361188 3.752421 1.093861 2.179520 4.296764 12 H 2.179507 1.093878 3.752450 3.361194 2.479022 13 C 2.918226 2.534494 1.522371 2.535667 3.987200 14 H 3.871291 3.282428 2.154531 3.445388 4.951462 15 H 3.459033 3.291554 2.176530 2.977729 4.449418 16 C 2.535693 1.522395 2.534472 2.918273 3.460208 17 H 3.445399 2.154543 3.282326 3.871266 4.319167 18 H 2.977822 2.176557 3.291612 3.459211 3.737655 19 O 2.944137 2.690959 3.663238 3.436140 3.226163 20 O 3.436138 3.663030 2.691202 2.944256 4.038965 21 C 3.270982 3.556576 3.556770 3.271027 3.521194 22 H 2.907569 3.614859 3.614945 2.907569 2.910342 23 H 4.349649 4.545759 4.545977 4.349699 4.517730 6 7 8 9 10 6 H 0.000000 7 C 3.842435 0.000000 8 H 4.882974 1.086484 0.000000 9 C 3.309287 1.499651 2.286940 0.000000 10 H 4.120205 2.287004 2.700510 1.086459 0.000000 11 H 2.479071 3.613019 4.423421 2.406403 2.546887 12 H 4.296755 2.406122 2.546746 3.612881 4.423217 13 C 3.460197 3.042611 3.473819 2.634961 2.810407 14 H 4.319145 3.288932 3.498040 2.712918 2.451503 15 H 3.737597 4.106980 4.539098 3.664820 3.796510 16 C 3.987265 2.634726 2.810336 3.042479 3.473517 17 H 4.951441 2.712585 2.451313 3.288556 3.497473 18 H 4.449650 3.664522 3.796303 4.106914 4.538849 19 O 4.038937 1.429056 2.048901 2.350336 3.235514 20 O 3.226330 2.350360 3.235428 1.429014 2.048919 21 C 3.521231 2.341464 3.200194 2.341433 3.200258 22 H 2.910298 2.950237 3.919312 2.950217 3.919321 23 H 4.517778 3.127362 3.773087 3.127317 3.773189 11 12 13 14 15 11 H 0.000000 12 H 4.843335 0.000000 13 C 2.209225 3.515151 0.000000 14 H 2.518687 4.184375 1.107343 0.000000 15 H 2.574274 4.210326 1.106494 1.761914 0.000000 16 C 3.515136 2.209214 1.543478 2.187249 2.182195 17 H 4.184214 2.518788 2.187247 2.305082 2.896170 18 H 4.210462 2.574116 2.182198 2.896097 2.292003 19 O 4.435436 2.902834 4.304879 4.649856 5.314453 20 O 2.903005 4.435312 3.866271 4.033374 4.787717 21 C 4.036417 4.036307 4.635304 4.983339 5.575615 22 H 4.093623 4.093624 4.817591 5.369056 5.621173 23 H 4.914656 4.914515 5.608899 5.833845 6.582963 16 17 18 19 20 16 C 0.000000 17 H 1.107344 0.000000 18 H 1.106490 1.761909 0.000000 19 O 3.866154 4.033181 4.787534 0.000000 20 O 4.304734 4.649484 5.314393 2.321872 0.000000 21 C 4.635195 4.983081 5.575532 1.448102 1.448116 22 H 4.817549 5.368903 5.621191 2.083567 2.083564 23 H 5.608767 5.833544 6.582841 2.067437 2.067447 21 22 23 21 C 0.000000 22 H 1.098294 0.000000 23 H 1.097755 1.863803 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): 1.9791076 1.1028714 1.0113763 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 383.3190822089 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524167552454E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-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=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003242958 -0.005165497 0.005279645 2 6 0.046264226 -0.014139631 -0.039361115 3 6 0.046272794 0.014148762 -0.039367146 4 6 0.003240686 0.005165972 0.005283841 5 1 -0.004024822 0.001013768 0.001056642 6 1 -0.004025848 -0.001013261 0.001057273 7 6 -0.042878913 0.018540651 0.037469713 8 1 0.002616478 -0.003049685 -0.001545194 9 6 -0.042896695 -0.018554722 0.037480361 10 1 0.002618246 0.003050238 -0.001546261 11 1 0.000696005 0.000617860 -0.000377339 12 1 0.000694804 -0.000617746 -0.000376738 13 6 0.000296040 0.000082046 -0.000232574 14 1 -0.001550909 0.000173598 -0.000151947 15 1 0.001202803 -0.000564807 0.001662440 16 6 0.000293667 -0.000081816 -0.000230431 17 1 -0.001552121 -0.000173056 -0.000151902 18 1 0.001202678 0.000564029 0.001663617 19 8 -0.003062902 -0.002473155 -0.002752167 20 8 -0.003062013 0.002476374 -0.002753676 21 6 -0.005056175 0.000000023 -0.001750380 22 1 -0.000100472 0.000000014 -0.000075650 23 1 -0.000430515 0.000000044 -0.000281013 ------------------------------------------------------------------- Cartesian Forces: Max 0.046272794 RMS 0.014867326 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 = 0.000006539 at pt 45 Maximum DWI gradient std dev = 0.002017632 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80492 # 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 -0.627909 0.674342 1.470273 2 6 0 -0.923143 1.325633 0.185748 3 6 0 -0.923421 -1.325684 0.185608 4 6 0 -0.627987 -0.674632 1.470173 5 1 0 -0.278695 1.275102 2.301269 6 1 0 -0.278801 -1.275550 2.301070 7 6 0 0.481215 0.755430 -0.869546 8 1 0 0.361765 1.339372 -1.780665 9 6 0 0.481221 -0.755190 -0.869804 10 1 0 0.361549 -1.338930 -1.780994 11 1 0 -0.865025 -2.419335 0.184088 12 1 0 -0.864751 2.419303 0.184527 13 6 0 -2.122617 -0.771580 -0.577984 14 1 0 -2.091529 -1.151848 -1.617560 15 1 0 -3.072027 -1.147920 -0.153853 16 6 0 -2.122423 0.771823 -0.577975 17 1 0 -2.091124 1.152091 -1.617546 18 1 0 -3.071779 1.148404 -0.153950 19 8 0 1.709242 1.160331 -0.252849 20 8 0 1.709167 -1.160365 -0.253223 21 6 0 2.356914 -0.000122 0.320323 22 1 0 2.197936 -0.000303 1.407139 23 1 0 3.402352 -0.000102 -0.014955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470152 0.000000 3 C 2.395370 2.651317 0.000000 4 C 1.348974 2.395396 1.470121 0.000000 5 H 1.083244 2.212080 3.414056 2.148066 0.000000 6 H 2.148064 3.414076 2.212063 1.083246 2.550652 7 C 2.590654 1.846889 2.723488 2.957988 3.301756 8 H 3.462704 2.349033 3.552528 3.950160 4.132373 9 C 2.957988 2.723280 1.847262 2.590815 3.841258 10 H 3.950068 3.552240 2.349223 3.462739 4.889576 11 H 3.358770 3.745419 1.095210 2.180410 4.298268 12 H 2.180396 1.095228 3.745446 3.358776 2.476541 13 C 2.918939 2.533837 1.525836 2.537373 3.984853 14 H 3.874516 3.279475 2.155484 3.450186 4.953148 15 H 3.454293 3.294161 2.182508 2.972337 4.438622 16 C 2.537399 1.525860 2.533811 2.918986 3.455816 17 H 3.450198 2.155496 3.279369 3.874492 4.319391 18 H 2.972429 2.182531 3.294215 3.454468 3.720950 19 O 2.944080 2.673788 3.647386 3.434899 3.238609 20 O 3.434897 3.647182 2.674027 2.944201 4.050744 21 C 3.269015 3.540412 3.540602 3.269060 3.535079 22 H 2.905948 3.604309 3.604392 2.905949 2.925719 23 H 4.347848 4.528550 4.528764 4.347899 4.532234 6 7 8 9 10 6 H 0.000000 7 C 3.841264 0.000000 8 H 4.889652 1.088758 0.000000 9 C 3.301946 1.510621 2.287166 0.000000 10 H 4.132470 2.287226 2.678302 1.088734 0.000000 11 H 2.476593 3.605779 4.415104 2.385884 2.556034 12 H 4.298259 2.385616 2.555889 3.605643 4.414906 13 C 3.455806 3.032608 3.474869 2.620191 2.817836 14 H 4.319368 3.288806 3.500204 2.708416 2.465623 15 H 3.720893 4.093957 4.541372 3.645873 3.804407 16 C 3.984918 2.619964 2.817758 3.032473 3.474572 17 H 4.953130 2.708094 2.465430 3.288434 3.499643 18 H 4.438851 3.645583 3.804195 4.093889 4.541128 19 O 4.050720 1.432588 2.044987 2.357518 3.224563 20 O 3.238780 2.357539 3.224477 1.432546 2.045005 21 C 3.535119 2.346251 3.192024 2.346222 3.192088 22 H 2.925679 2.949840 3.915143 2.949819 3.915154 23 H 4.532287 3.135952 3.762591 3.135910 3.762691 11 12 13 14 15 11 H 0.000000 12 H 4.838638 0.000000 13 C 2.208481 3.513600 0.000000 14 H 2.521264 4.183972 1.107379 0.000000 15 H 2.569349 4.208521 1.105847 1.761769 0.000000 16 C 3.513585 2.208469 1.543403 2.186825 2.183355 17 H 4.183812 2.521365 2.186822 2.303939 2.897347 18 H 4.208657 2.569188 2.183358 2.897276 2.296324 19 O 4.430775 2.898577 4.303619 4.653436 5.310212 20 O 2.898743 4.430654 3.865125 4.038165 4.782242 21 C 4.031382 4.031276 4.633390 4.987034 5.569172 22 H 4.090147 4.090150 4.816925 5.373488 5.614822 23 H 4.909462 4.909326 5.606912 5.837601 6.576804 16 17 18 19 20 16 C 0.000000 17 H 1.107380 0.000000 18 H 1.105843 1.761764 0.000000 19 O 3.865010 4.037975 4.782059 0.000000 20 O 4.303474 4.653067 5.310152 2.320695 0.000000 21 C 4.633282 4.986780 5.569090 1.447293 1.447306 22 H 4.816883 5.373338 5.614840 2.083615 2.083612 23 H 5.606781 5.837304 6.576683 2.066354 2.066363 21 22 23 21 C 0.000000 22 H 1.098381 0.000000 23 H 1.097885 1.863590 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): 1.9840371 1.1067756 1.0143120 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 383.5924235442 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618528370191E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-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=5.92D-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=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002898194 -0.003889007 0.003978866 2 6 0.046588044 -0.014325243 -0.038178929 3 6 0.046603134 0.014336757 -0.038189568 4 6 0.002895684 0.003889958 0.003982655 5 1 -0.004162337 0.001028245 0.000958776 6 1 -0.004163459 -0.001027719 0.000959362 7 6 -0.042194354 0.016768237 0.037233957 8 1 0.002126915 -0.003041130 -0.001078331 9 6 -0.042216691 -0.016784917 0.037248376 10 1 0.002128517 0.003041587 -0.001078967 11 1 0.000889140 0.000678694 -0.000536932 12 1 0.000887838 -0.000678415 -0.000536270 13 6 0.001206097 0.000152548 -0.000321417 14 1 -0.001665184 0.000136854 -0.000120020 15 1 0.001404204 -0.000598345 0.001880594 16 6 0.001203162 -0.000152169 -0.000319163 17 1 -0.001666287 -0.000136244 -0.000119968 18 1 0.001403909 0.000597465 0.001881650 19 8 -0.004010094 -0.002567337 -0.002719212 20 8 -0.004009187 0.002570299 -0.002720188 21 6 -0.005548771 -0.000000187 -0.001823608 22 1 -0.000122621 0.000000051 -0.000080002 23 1 -0.000475854 0.000000018 -0.000301662 ------------------------------------------------------------------- Cartesian Forces: Max 0.046603134 RMS 0.014662316 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= -0.0010638353 Current lowest Hessian eigenvalue = 0.0005782240 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685960 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06277 # 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 -0.627050 0.673252 1.471335 2 6 0 -0.908414 1.321101 0.173880 3 6 0 -0.908686 -1.321147 0.173736 4 6 0 -0.627129 -0.673541 1.471236 5 1 0 -0.294564 1.279046 2.304785 6 1 0 -0.294674 -1.279492 2.304588 7 6 0 0.468030 0.760450 -0.857827 8 1 0 0.368839 1.328157 -1.784210 9 6 0 0.468028 -0.760216 -0.858080 10 1 0 0.368628 -1.327713 -1.784542 11 1 0 -0.861318 -2.416748 0.181785 12 1 0 -0.861048 2.416718 0.182227 13 6 0 -2.122083 -0.771521 -0.578092 14 1 0 -2.097983 -1.151425 -1.617957 15 1 0 -3.066405 -1.150217 -0.146365 16 6 0 -2.121890 0.771765 -0.578082 17 1 0 -2.097582 1.151671 -1.617942 18 1 0 -3.066159 1.150698 -0.146457 19 8 0 1.708176 1.159713 -0.253487 20 8 0 1.708101 -1.159746 -0.253862 21 6 0 2.355083 -0.000122 0.319737 22 1 0 2.197426 -0.000303 1.406832 23 1 0 3.400472 -0.000102 -0.016130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477248 0.000000 3 C 2.395978 2.642247 0.000000 4 C 1.346793 2.396007 1.477218 0.000000 5 H 1.082669 2.217958 3.417531 2.148954 0.000000 6 H 2.148952 3.417553 2.217943 1.082672 2.558539 7 C 2.575229 1.809240 2.700466 2.946225 3.294330 8 H 3.466882 2.337850 3.533332 3.949263 4.142753 9 C 2.946219 2.700262 1.809594 2.575382 3.839773 10 H 3.949174 3.533054 2.338039 3.466924 4.894652 11 H 3.356475 3.738154 1.096655 2.180894 4.299679 12 H 2.180878 1.096672 3.738178 3.356481 2.473956 13 C 2.919357 2.533283 1.529597 2.538549 3.981914 14 H 3.877734 3.277062 2.157174 3.454692 4.954535 15 H 3.448543 3.296497 2.188020 2.965454 4.426349 16 C 2.538575 1.529621 2.533253 2.919404 3.450707 17 H 3.454705 2.157187 3.276952 3.877712 4.319131 18 H 2.965546 2.188040 3.296548 3.448717 3.702270 19 O 2.943626 2.656168 3.631136 3.433532 3.251148 20 O 3.433529 3.630939 2.656401 2.943749 4.062641 21 C 3.266914 3.523821 3.524005 3.266960 3.549270 22 H 2.904394 3.593400 3.593478 2.904395 2.941610 23 H 4.345905 4.510895 4.511103 4.345958 4.547104 6 7 8 9 10 6 H 0.000000 7 C 3.839785 0.000000 8 H 4.894727 1.091016 0.000000 9 C 3.294515 1.520666 2.286669 0.000000 10 H 4.142858 2.286724 2.655870 1.090992 0.000000 11 H 2.474010 3.597576 4.404854 2.364863 2.562266 12 H 4.299670 2.364611 2.562121 3.597442 4.404662 13 C 3.450696 3.022230 3.473911 2.605225 2.822855 14 H 4.319106 3.288995 3.501596 2.704602 2.478507 15 H 3.702212 4.080326 4.541561 3.626411 3.809801 16 C 3.981979 2.605009 2.822773 3.022092 3.473619 17 H 4.954520 2.704292 2.478311 3.288625 3.501042 18 H 4.426576 3.626132 3.809585 4.080255 4.541322 19 O 4.062619 1.436175 2.040909 2.364239 3.213379 20 O 3.251324 2.364256 3.213293 1.436135 2.040927 21 C 3.549314 2.350765 3.183722 2.350738 3.183785 22 H 2.941574 2.949277 3.910407 2.949256 3.910420 23 H 4.547161 3.144218 3.752489 3.144182 3.752587 11 12 13 14 15 11 H 0.000000 12 H 4.833466 0.000000 13 C 2.207650 3.511860 0.000000 14 H 2.523779 4.183576 1.107351 0.000000 15 H 2.564019 4.206495 1.105234 1.761654 0.000000 16 C 3.511845 2.207637 1.543286 2.186451 2.184606 17 H 4.183418 2.523880 2.186448 2.303095 2.898766 18 H 4.206631 2.563856 2.184608 2.898697 2.300915 19 O 4.425250 2.893237 4.301850 4.657250 5.305080 20 O 2.893398 4.425132 3.863438 4.043155 4.775725 21 C 4.025462 4.025360 4.631001 4.990987 5.561699 22 H 4.086057 4.086064 4.815897 5.378194 5.607374 23 H 4.903284 4.903154 5.604418 5.841609 6.569644 16 17 18 19 20 16 C 0.000000 17 H 1.107352 0.000000 18 H 1.105231 1.761650 0.000000 19 O 3.863323 4.042969 4.775543 0.000000 20 O 4.301707 4.656886 5.305021 2.319460 0.000000 21 C 4.630893 4.990737 5.561617 1.446476 1.446489 22 H 4.815856 5.378048 5.607392 2.083665 2.083663 23 H 5.604288 5.841317 6.569524 2.065278 2.065287 21 22 23 21 C 0.000000 22 H 1.098467 0.000000 23 H 1.098019 1.863367 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): 1.9893499 1.1109449 1.0174235 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 383.8983718025 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000163 0.000000 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710605765296E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-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= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-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 0.002513354 -0.002880118 0.002724193 2 6 0.045720871 -0.014034464 -0.036189043 3 6 0.045742889 0.014048489 -0.036204542 4 6 0.002510847 0.002881541 0.002727274 5 1 -0.004226949 0.001016601 0.000836101 6 1 -0.004228149 -0.001016076 0.000836589 7 6 -0.040415835 0.014784900 0.036087347 8 1 0.001617651 -0.002952554 -0.000659986 9 6 -0.040442665 -0.014804062 0.036105695 10 1 0.001618966 0.002952821 -0.000660115 11 1 0.001062645 0.000706865 -0.000673156 12 1 0.001061236 -0.000706400 -0.000672417 13 6 0.002142221 0.000207177 -0.000357227 14 1 -0.001737932 0.000088440 -0.000075392 15 1 0.001580372 -0.000606975 0.002061567 16 6 0.002138475 -0.000206621 -0.000354798 17 1 -0.001738891 -0.000087761 -0.000075327 18 1 0.001579846 0.000605981 0.002062453 19 8 -0.004939109 -0.002601680 -0.002628908 20 8 -0.004938423 0.002604238 -0.002629310 21 6 -0.005959554 -0.000000410 -0.001859298 22 1 -0.000146209 0.000000091 -0.000083378 23 1 -0.000515653 -0.000000022 -0.000318323 ------------------------------------------------------------------- Cartesian Forces: Max 0.045742889 RMS 0.014125010 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 = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001487406 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32063 # 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 -0.626285 0.672410 1.472043 2 6 0 -0.893453 1.316524 0.162229 3 6 0 -0.893717 -1.316566 0.162079 4 6 0 -0.626364 -0.672699 1.471944 5 1 0 -0.311316 1.283094 2.307960 6 1 0 -0.311431 -1.283537 2.307764 7 6 0 0.454972 0.765028 -0.846075 8 1 0 0.374261 1.316862 -1.786369 9 6 0 0.454960 -0.764800 -0.846321 10 1 0 0.374055 -1.316418 -1.786700 11 1 0 -0.856797 -2.413987 0.178892 12 1 0 -0.856534 2.413959 0.179336 13 6 0 -2.121212 -0.771444 -0.578207 14 1 0 -2.104954 -1.151193 -1.618179 15 1 0 -3.059882 -1.152612 -0.137876 16 6 0 -2.121020 0.771688 -0.578196 17 1 0 -2.104556 1.151441 -1.618163 18 1 0 -3.059639 1.153088 -0.137966 19 8 0 1.706832 1.159065 -0.254127 20 8 0 1.706757 -1.159098 -0.254502 21 6 0 2.353040 -0.000122 0.319117 22 1 0 2.196795 -0.000303 1.406498 23 1 0 3.398355 -0.000102 -0.017421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483872 0.000000 3 C 2.396571 2.633090 0.000000 4 C 1.345109 2.396602 1.483843 0.000000 5 H 1.082080 2.223548 3.420852 2.150187 0.000000 6 H 2.150185 3.420876 2.223537 1.082082 2.566631 7 C 2.559563 1.771743 2.677380 2.934205 3.286872 8 H 3.468956 2.324679 3.512714 3.946671 4.151468 9 C 2.934191 2.677182 1.772073 2.559707 3.838038 10 H 3.946584 3.512447 2.324862 3.469002 4.898310 11 H 3.354284 3.730729 1.098171 2.181093 4.301033 12 H 2.181077 1.098188 3.730749 3.354291 2.471267 13 C 2.919426 2.532835 1.533599 2.539181 3.978293 14 H 3.880910 3.275242 2.159574 3.458908 4.955548 15 H 3.441649 3.298502 2.192972 2.957000 4.412414 16 C 2.539207 1.533622 2.532802 2.919473 3.444774 17 H 3.458921 2.159588 3.275126 3.880890 4.318274 18 H 2.957092 2.192987 3.298551 3.441822 3.681404 19 O 2.942776 2.638111 3.614530 3.431980 3.263831 20 O 3.431976 3.614341 2.638333 2.942899 4.074694 21 C 3.264646 3.506834 3.507009 3.264693 3.563837 22 H 2.902864 3.582161 3.582233 2.902866 2.958101 23 H 4.343788 4.492816 4.493014 4.343842 4.562417 6 7 8 9 10 6 H 0.000000 7 C 3.838059 0.000000 8 H 4.898385 1.093247 0.000000 9 C 3.287050 1.529828 2.285502 0.000000 10 H 4.151579 2.285551 2.633281 1.093225 0.000000 11 H 2.471323 3.588513 4.392834 2.343413 2.565776 12 H 4.301025 2.343179 2.565633 3.588383 4.392648 13 C 3.444761 3.011515 3.471032 2.590095 2.825563 14 H 4.318248 3.289569 3.502297 2.701522 2.490217 15 H 3.681343 4.066090 4.539733 3.606440 3.812791 16 C 3.978358 2.589891 2.825478 3.011372 3.470745 17 H 4.955535 2.701226 2.490019 3.289201 3.501749 18 H 4.412640 3.606175 3.812575 4.066014 4.539498 19 O 4.074675 1.439730 2.036765 2.370471 3.202045 20 O 3.264012 2.370482 3.201959 1.439694 2.036781 21 C 3.563885 2.354949 3.175387 2.354927 3.175449 22 H 2.958069 2.948519 3.905247 2.948498 3.905260 23 H 4.562478 3.152078 3.742822 3.152049 3.742917 11 12 13 14 15 11 H 0.000000 12 H 4.827946 0.000000 13 C 2.206783 3.509997 0.000000 14 H 2.526264 4.183290 1.107255 0.000000 15 H 2.558319 4.204259 1.104664 1.761587 0.000000 16 C 3.509981 2.206770 1.543132 2.186159 2.185927 17 H 4.183132 2.526364 2.186155 2.302634 2.900442 18 H 4.204395 2.558154 2.185929 2.900373 2.305701 19 O 4.418868 2.886779 4.299513 4.661291 5.298956 20 O 2.886934 4.418756 3.861141 4.048310 4.768071 21 C 4.018638 4.018543 4.628072 4.995175 5.553089 22 H 4.081337 4.081348 4.814447 5.383146 5.598711 23 H 4.896090 4.895966 5.601345 5.845840 6.561373 16 17 18 19 20 16 C 0.000000 17 H 1.107256 0.000000 18 H 1.104661 1.761582 0.000000 19 O 3.861027 4.048127 4.767890 0.000000 20 O 4.299371 4.660931 5.298898 2.318163 0.000000 21 C 4.627966 4.994929 5.553009 1.445651 1.445663 22 H 4.814407 5.383003 5.598731 2.083716 2.083714 23 H 5.601217 5.845550 6.561255 2.064206 2.064215 21 22 23 21 C 0.000000 22 H 1.098550 0.000000 23 H 1.098154 1.863140 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): 1.9950120 1.1153918 1.0207227 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 384.2371086216 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000198 0.000000 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798405339281E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 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=6.65D-09 Max=5.22D-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 0.002091303 -0.002097507 0.001566173 2 6 0.043667369 -0.013253534 -0.033424865 3 6 0.043696249 0.013270026 -0.033445124 4 6 0.002089058 0.002099403 0.001568240 5 1 -0.004220774 0.000980535 0.000697966 6 1 -0.004222025 -0.000980041 0.000698306 7 6 -0.037579737 0.012646262 0.034026927 8 1 0.001127600 -0.002798328 -0.000315198 9 6 -0.037610579 -0.012667577 0.034049042 10 1 0.001128536 0.002798310 -0.000314789 11 1 0.001206146 0.000698454 -0.000776912 12 1 0.001204623 -0.000697786 -0.000776087 13 6 0.003059397 0.000243043 -0.000331885 14 1 -0.001766188 0.000031841 -0.000019739 15 1 0.001723432 -0.000589857 0.002197477 16 6 0.003054580 -0.000242276 -0.000329219 17 1 -0.001766977 -0.000031096 -0.000019653 18 1 0.001722616 0.000588737 0.002198143 19 8 -0.005801583 -0.002572046 -0.002487087 20 8 -0.005801340 0.002574037 -0.002486869 21 6 -0.006281710 -0.000000656 -0.001858475 22 1 -0.000170997 0.000000131 -0.000085758 23 1 -0.000548997 -0.000000074 -0.000330615 ------------------------------------------------------------------- Cartesian Forces: Max 0.043696249 RMS 0.013259091 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401579 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57848 # 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 -0.625620 0.671754 1.472409 2 6 0 -0.878291 1.311966 0.150811 3 6 0 -0.878543 -1.312001 0.150653 4 6 0 -0.625701 -0.672042 1.472311 5 1 0 -0.329171 1.287256 2.310786 6 1 0 -0.329292 -1.287698 2.310591 7 6 0 0.442113 0.769167 -0.834328 8 1 0 0.378098 1.305464 -1.787371 9 6 0 0.442090 -0.768947 -0.834566 10 1 0 0.377895 -1.305021 -1.787700 11 1 0 -0.851395 -2.411124 0.175415 12 1 0 -0.851139 2.411099 0.175863 13 6 0 -2.119952 -0.771353 -0.578309 14 1 0 -2.112480 -1.151199 -1.618166 15 1 0 -3.052345 -1.155064 -0.128259 16 6 0 -2.119762 0.771596 -0.578297 17 1 0 -2.112085 1.151451 -1.618150 18 1 0 -3.052106 1.155536 -0.128346 19 8 0 1.705167 1.158385 -0.254771 20 8 0 1.705092 -1.158417 -0.255146 21 6 0 2.350741 -0.000123 0.318456 22 1 0 2.196007 -0.000302 1.406132 23 1 0 3.395950 -0.000102 -0.018852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490079 0.000000 3 C 2.397142 2.623967 0.000000 4 C 1.343795 2.397175 1.490053 0.000000 5 H 1.081481 2.228819 3.424051 2.151701 0.000000 6 H 2.151700 3.424077 2.228812 1.081483 2.574954 7 C 2.543734 1.734531 2.654351 2.921967 3.279488 8 H 3.469180 2.309785 3.490875 3.942546 4.158781 9 C 2.921944 2.654161 1.734830 2.543865 3.836151 10 H 3.942460 3.490623 2.309956 3.469227 4.900758 11 H 3.352208 3.723268 1.099737 2.181120 4.302388 12 H 2.181103 1.099753 3.723286 3.352216 2.468475 13 C 2.919080 2.532500 1.537785 2.539231 3.973870 14 H 3.884014 3.274093 2.162678 3.462824 4.956099 15 H 3.433423 3.300095 2.197233 2.946818 4.396538 16 C 2.539257 1.537806 2.532463 2.919127 3.437866 17 H 3.462838 2.162692 3.273971 3.883995 4.316685 18 H 2.946913 2.197241 3.300144 3.433596 3.658017 19 O 2.941518 2.619607 3.597601 3.430192 3.276770 20 O 3.430188 3.597424 2.619815 2.941643 4.086998 21 C 3.262170 3.489460 3.489622 3.262218 3.578919 22 H 2.901315 3.570600 3.570664 2.901318 2.975354 23 H 4.341460 4.474309 4.474494 4.341514 4.578322 6 7 8 9 10 6 H 0.000000 7 C 3.836180 0.000000 8 H 4.900835 1.095446 0.000000 9 C 3.279657 1.538114 2.283662 0.000000 10 H 4.158894 2.283702 2.610484 1.095427 0.000000 11 H 2.468533 3.578686 4.379178 2.321618 2.566795 12 H 4.302381 2.321406 2.566660 3.578561 4.379001 13 C 3.437851 3.000487 3.466302 2.574826 2.826069 14 H 4.316657 3.290616 3.502399 2.699253 2.500874 15 H 3.657950 4.051227 4.535944 3.585949 3.813499 16 C 3.973934 2.574638 2.825983 3.000339 3.466019 17 H 4.956088 2.698972 2.500674 3.290250 3.501857 18 H 4.396763 3.585702 3.813285 4.051146 4.535714 19 O 4.086983 1.443150 2.032635 2.376160 3.190593 20 O 3.276956 2.376163 3.190507 1.443118 2.032650 21 C 3.578971 2.358724 3.167078 2.358708 3.167139 22 H 2.975327 2.947522 3.899779 2.947502 3.899793 23 H 4.578388 3.159419 3.733576 3.159399 3.733669 11 12 13 14 15 11 H 0.000000 12 H 4.822222 0.000000 13 C 2.205943 3.508085 0.000000 14 H 2.528770 4.183239 1.107087 0.000000 15 H 2.552270 4.201823 1.104145 1.761586 0.000000 16 C 3.508068 2.205931 1.542949 2.185983 2.187297 17 H 4.183079 2.528870 2.185979 2.302650 2.902392 18 H 4.201958 2.552105 2.187299 2.902324 2.310600 19 O 4.411628 2.879138 4.296522 4.665560 5.291689 20 O 2.879285 4.411522 3.858136 4.053607 4.759130 21 C 4.010868 4.010780 4.624509 4.999582 5.543174 22 H 4.075952 4.075968 4.812487 5.388321 5.588651 23 H 4.887812 4.887695 5.597588 5.850267 6.551825 16 17 18 19 20 16 C 0.000000 17 H 1.107088 0.000000 18 H 1.104142 1.761582 0.000000 19 O 3.858025 4.053426 4.758953 0.000000 20 O 4.296381 4.665203 5.291634 2.316802 0.000000 21 C 4.624405 4.999338 5.543098 1.444817 1.444828 22 H 4.812447 5.388179 5.588673 2.083766 2.083764 23 H 5.597461 5.849981 6.551710 2.063128 2.063135 21 22 23 21 C 0.000000 22 H 1.098628 0.000000 23 H 1.098288 1.862913 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): 2.0009856 1.1201406 1.0242297 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 384.6094062293 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000234 0.000000 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879904150757E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-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=7.91D-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=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001625286 -0.001491617 0.000540169 2 6 0.040390237 -0.011960033 -0.029874192 3 6 0.040425206 0.011978675 -0.029898583 4 6 0.001623576 0.001493994 0.000540947 5 1 -0.004140331 0.000919512 0.000552175 6 1 -0.004141596 -0.000919082 0.000552311 7 6 -0.033677663 0.010370044 0.031005835 8 1 0.000685429 -0.002587967 -0.000058399 9 6 -0.033711427 -0.010392886 0.031031066 10 1 0.000685942 0.002587588 -0.000057474 11 1 0.001310015 0.000650362 -0.000840798 12 1 0.001308376 -0.000649497 -0.000839882 13 6 0.003914734 0.000256807 -0.000235959 14 1 -0.001745832 -0.000029533 0.000045356 15 1 0.001823838 -0.000545624 0.002278953 16 6 0.003908611 -0.000255788 -0.000232986 17 1 -0.001746438 0.000030336 0.000045467 18 1 0.001822675 0.000544372 0.002279354 19 8 -0.006544045 -0.002470192 -0.002295441 20 8 -0.006544417 0.002471437 -0.002294546 21 6 -0.006501135 -0.000000938 -0.001819029 22 1 -0.000196829 0.000000169 -0.000086934 23 1 -0.000574210 -0.000000139 -0.000337408 ------------------------------------------------------------------- Cartesian Forces: Max 0.040425206 RMS 0.012053598 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 = 0.000005701 at pt 19 Maximum DWI gradient std dev = 0.001440269 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83633 # 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 -0.625078 0.671238 1.472435 2 6 0 -0.862950 1.307507 0.139664 3 6 0 -0.863187 -1.307534 0.139496 4 6 0 -0.625159 -0.671525 1.472337 5 1 0 -0.348492 1.291559 2.313265 6 1 0 -0.348618 -1.291999 2.313071 7 6 0 0.429554 0.772846 -0.822647 8 1 0 0.380424 1.293873 -1.787464 9 6 0 0.429517 -0.772636 -0.822875 10 1 0 0.380223 -1.293433 -1.787787 11 1 0 -0.844992 -2.408251 0.171344 12 1 0 -0.844744 2.408230 0.171796 13 6 0 -2.118223 -0.771250 -0.578367 14 1 0 -2.120645 -1.151507 -1.617833 15 1 0 -3.043608 -1.157523 -0.117293 16 6 0 -2.118035 0.771494 -0.578354 17 1 0 -2.120253 1.151763 -1.617817 18 1 0 -3.043376 1.157988 -0.117379 19 8 0 1.703113 1.157670 -0.255424 20 8 0 1.703038 -1.157702 -0.255798 21 6 0 2.348116 -0.000123 0.317744 22 1 0 2.195001 -0.000301 1.405723 23 1 0 3.393173 -0.000103 -0.020464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495894 0.000000 3 C 2.397699 2.615041 0.000000 4 C 1.342763 2.397734 1.495871 0.000000 5 H 1.080876 2.233711 3.427166 2.153463 0.000000 6 H 2.153462 3.427194 2.233707 1.080877 2.583557 7 C 2.527841 1.697785 2.631517 2.909567 3.272364 8 H 3.467802 2.293467 3.468006 3.937041 4.165010 9 C 2.909534 2.631340 1.698045 2.527956 3.834263 10 H 3.936955 3.467771 2.293619 3.467849 4.902228 11 H 3.350292 3.715936 1.101327 2.181084 4.303827 12 H 2.181068 1.101343 3.715951 3.350301 2.465586 13 C 2.918226 2.532293 1.542090 2.538616 3.968459 14 H 3.887014 3.273736 2.166506 3.466412 4.956070 15 H 3.423578 3.301162 2.200609 2.934623 4.378272 16 C 2.538643 1.542109 2.532254 2.918273 3.429755 17 H 3.466426 2.166519 3.273608 3.886996 4.314173 18 H 2.934723 2.200610 3.301213 3.423753 3.631566 19 O 2.939827 2.600620 3.580376 3.428114 3.290163 20 O 3.428110 3.580216 2.600811 2.939952 4.099724 21 C 3.259436 3.471679 3.471824 3.259483 3.594752 22 H 2.899701 3.558698 3.558750 2.899704 2.993642 23 H 4.338870 4.455342 4.455510 4.338923 4.595077 6 7 8 9 10 6 H 0.000000 7 C 3.834301 0.000000 8 H 4.902307 1.097613 0.000000 9 C 3.272520 1.545482 2.281074 0.000000 10 H 4.165123 2.281104 2.587306 1.097596 0.000000 11 H 2.465644 3.568174 4.363977 2.299583 2.565573 12 H 4.303823 2.299399 2.565450 3.568056 4.363808 13 C 3.429737 2.989159 3.459752 2.559446 2.824465 14 H 4.314142 3.292259 3.502000 2.697930 2.510650 15 H 3.631490 4.035680 4.530211 3.564910 3.812039 16 C 3.968523 2.559276 2.824381 2.989005 3.459472 17 H 4.956061 2.697664 2.510450 3.291895 3.501464 18 H 4.378497 3.564686 3.811831 4.035594 4.529984 19 O 4.099712 1.446300 2.028596 2.381203 3.179007 20 O 3.290351 2.381196 3.178919 1.446274 2.028609 21 C 3.594808 2.361959 3.158818 2.361950 3.158878 22 H 2.993620 2.946217 3.894100 2.946198 3.894113 23 H 4.595147 3.166068 3.724690 3.166059 3.724783 11 12 13 14 15 11 H 0.000000 12 H 4.816481 0.000000 13 C 2.205211 3.506221 0.000000 14 H 2.531372 4.183591 1.106838 0.000000 15 H 2.545888 4.199187 1.103692 1.761681 0.000000 16 C 3.506203 2.205199 1.542744 2.185968 2.188691 17 H 4.183430 2.531471 2.185964 2.303271 2.904645 18 H 4.199322 2.545724 2.188693 2.904576 2.315511 19 O 4.403494 2.870190 4.292741 4.670073 5.283045 20 O 2.870327 4.403397 3.854274 4.059030 4.748666 21 C 4.002056 4.001977 4.620155 5.004195 5.531683 22 H 4.069825 4.069846 4.809873 5.393697 5.576896 23 H 4.878321 4.878214 5.592978 5.854870 6.540730 16 17 18 19 20 16 C 0.000000 17 H 1.106839 0.000000 18 H 1.103690 1.761678 0.000000 19 O 3.854165 4.058851 4.748496 0.000000 20 O 4.292603 4.669719 5.282994 2.315373 0.000000 21 C 4.620053 5.003954 5.531612 1.443965 1.443976 22 H 4.809835 5.393557 5.576923 2.083809 2.083808 23 H 5.592855 5.854588 6.540622 2.062026 2.062032 21 22 23 21 C 0.000000 22 H 1.098701 0.000000 23 H 1.098421 1.862693 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): 2.0072276 1.1252359 1.0279789 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 385.0171011971 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000273 0.000000 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952983447246E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=6.89D-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=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.92D-09 Max=3.97D-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 0.001100619 -0.001017347 -0.000321325 2 6 0.035831886 -0.010130371 -0.025509551 3 6 0.035871125 0.010150415 -0.025536664 4 6 0.001099718 0.001020210 -0.000322043 5 1 -0.003975735 0.000830217 0.000405845 6 1 -0.003976963 -0.000829879 0.000405724 7 6 -0.028685581 0.007963019 0.026951586 8 1 0.000312872 -0.002325058 0.000102567 9 6 -0.028720283 -0.007986331 0.026978551 10 1 0.000312981 0.002324288 0.000103917 11 1 0.001364067 0.000560311 -0.000857698 12 1 0.001362327 -0.000559287 -0.000856701 13 6 0.004660704 0.000243389 -0.000055615 14 1 -0.001670574 -0.000091976 0.000118317 15 1 0.001868570 -0.000471854 0.002292998 16 6 0.004653089 -0.000242071 -0.000052271 17 1 -0.001670994 0.000092822 0.000118449 18 1 0.001867012 0.000470473 0.002293105 19 8 -0.007099940 -0.002282043 -0.002051814 20 8 -0.007101018 0.002282354 -0.002050176 21 6 -0.006591824 -0.000001272 -0.001734253 22 1 -0.000223642 0.000000203 -0.000086463 23 1 -0.000588416 -0.000000212 -0.000336484 ------------------------------------------------------------------- Cartesian Forces: Max 0.035871125 RMS 0.010492847 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 = 0.000006139 at pt 19 Maximum DWI gradient std dev = 0.001655536 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.09417 # 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 -0.624711 0.670834 1.472103 2 6 0 -0.847446 1.303276 0.128862 3 6 0 -0.847664 -1.303293 0.128680 4 6 0 -0.624793 -0.671119 1.472004 5 1 0 -0.369883 1.296032 2.315417 6 1 0 -0.370017 -1.296470 2.315221 7 6 0 0.417455 0.776000 -0.811143 8 1 0 0.381301 1.281929 -1.786931 9 6 0 0.417402 -0.775800 -0.811357 10 1 0 0.381099 -1.281494 -1.787246 11 1 0 -0.837368 -2.405502 0.166638 12 1 0 -0.837130 2.405487 0.167097 13 6 0 -2.115883 -0.771143 -0.578326 14 1 0 -2.129598 -1.152217 -1.617039 15 1 0 -3.033372 -1.159904 -0.104603 16 6 0 -2.115700 0.771388 -0.578311 17 1 0 -2.129208 1.152478 -1.617022 18 1 0 -3.033149 1.160361 -0.104690 19 8 0 1.700560 1.156920 -0.256091 20 8 0 1.700484 -1.156952 -0.256464 21 6 0 2.345041 -0.000124 0.316964 22 1 0 2.193671 -0.000300 1.405254 23 1 0 3.389888 -0.000105 -0.022313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501296 0.000000 3 C 2.398264 2.606569 0.000000 4 C 1.341952 2.398299 1.501278 0.000000 5 H 1.080273 2.238112 3.430245 2.155460 0.000000 6 H 2.155459 3.430275 2.238114 1.080274 2.592502 7 C 2.512047 1.661807 2.609071 2.897100 3.265840 8 H 3.465083 2.276079 3.444313 3.930302 4.170580 9 C 2.897057 2.608909 1.662020 2.512143 3.832626 10 H 3.930215 3.444100 2.276204 3.465124 4.903005 11 H 3.348626 3.708983 1.102910 2.181113 4.305478 12 H 2.181097 1.102923 3.708994 3.348638 2.462619 13 C 2.916701 2.532244 1.546422 2.537165 3.961752 14 H 3.889858 3.274374 2.171109 3.469594 4.955273 15 H 3.411634 3.301520 2.202794 2.919907 4.356867 16 C 2.537194 1.546436 2.532203 2.916748 3.420057 17 H 3.469608 2.171120 3.274239 3.889839 4.310442 18 H 2.920015 2.202787 3.301575 3.411812 3.601154 19 O 2.937655 2.581074 3.562884 3.425682 3.304352 20 O 3.425679 3.562744 2.581242 2.937780 4.113165 21 C 3.256372 3.453434 3.453558 3.256418 3.611737 22 H 2.897959 3.546389 3.546427 2.897963 3.013417 23 H 4.335948 4.435837 4.435983 4.336001 4.613115 6 7 8 9 10 6 H 0.000000 7 C 3.832675 0.000000 8 H 4.903088 1.099743 0.000000 9 C 3.265979 1.551800 2.277563 0.000000 10 H 4.170688 2.277582 2.563423 1.099729 0.000000 11 H 2.462677 3.557047 4.347267 2.277465 2.562366 12 H 4.305476 2.277315 2.562261 3.556938 4.347110 13 C 3.420034 2.977525 3.451342 2.543984 2.820792 14 H 4.310407 3.294688 3.501221 2.697781 2.519779 15 H 3.601064 4.019344 4.522474 3.543286 3.808502 16 C 3.961815 2.543837 2.820714 2.977365 3.451066 17 H 4.955264 2.697530 2.519580 3.294324 3.500691 18 H 4.357094 3.543089 3.808305 4.019254 4.522250 19 O 4.113156 1.448979 2.024732 2.385418 3.167219 20 O 3.304543 2.385400 3.167130 1.448960 2.024742 21 C 3.611798 2.364440 3.150604 2.364439 3.150663 22 H 3.013402 2.944486 3.888294 2.944469 3.888306 23 H 4.613189 3.171742 3.716057 3.171746 3.716148 11 12 13 14 15 11 H 0.000000 12 H 4.810989 0.000000 13 C 2.204700 3.504546 0.000000 14 H 2.534183 4.184600 1.106495 0.000000 15 H 2.539196 4.196346 1.103329 1.761910 0.000000 16 C 3.504527 2.204689 1.542531 2.186185 2.190071 17 H 4.184437 2.534281 2.186180 2.304695 2.907238 18 H 4.196481 2.539037 2.190072 2.907167 2.320265 19 O 4.394386 2.859698 4.287948 4.674869 5.272640 20 O 2.859823 4.394299 3.849299 4.064568 4.736292 21 C 3.992013 3.991946 4.614743 5.009000 5.518164 22 H 4.062802 4.062831 4.806354 5.399242 5.562942 23 H 4.867374 4.867281 5.587232 5.859628 6.527647 16 17 18 19 20 16 C 0.000000 17 H 1.106495 0.000000 18 H 1.103327 1.761908 0.000000 19 O 3.849194 4.064391 4.736131 0.000000 20 O 4.287813 4.674519 5.272595 2.313872 0.000000 21 C 4.614646 5.008762 5.518101 1.443086 1.443096 22 H 4.806319 5.399104 5.562977 2.083838 2.083839 23 H 5.587113 5.859349 6.527547 2.060871 2.060876 21 22 23 21 C 0.000000 22 H 1.098766 0.000000 23 H 1.098551 1.862493 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): 2.0136780 1.1307573 1.0320294 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 385.4636612445 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000319 0.000000 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101543808312 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=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=5.65D-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=5.70D-09 Max=4.33D-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 0.000494399 -0.000637450 -0.000978308 2 6 0.029951513 -0.007758086 -0.020326589 3 6 0.029991798 0.007778165 -0.020354019 4 6 0.000494566 0.000640813 -0.000980624 5 1 -0.003708102 0.000705524 0.000265960 6 1 -0.003709215 -0.000705307 0.000265551 7 6 -0.022611750 0.005452295 0.021792476 8 1 0.000027786 -0.002005884 0.000164497 9 6 -0.022644166 -0.005474394 0.021818791 10 1 0.000027572 0.002004734 0.000166108 11 1 0.001355883 0.000427730 -0.000819360 12 1 0.001354097 -0.000426627 -0.000818326 13 6 0.005234438 0.000194768 0.000230491 14 1 -0.001530414 -0.000150563 0.000197239 15 1 0.001838411 -0.000364798 0.002219649 16 6 0.005225284 -0.000193125 0.000234232 17 1 -0.001530682 0.000151434 0.000197392 18 1 0.001836451 0.000363312 0.002219464 19 8 -0.007375250 -0.001984668 -0.001749757 20 8 -0.007377029 0.001983838 -0.001747322 21 6 -0.006507607 -0.000001647 -0.001590340 22 1 -0.000251322 0.000000226 -0.000083449 23 1 -0.000586659 -0.000000291 -0.000323754 ------------------------------------------------------------------- Cartesian Forces: Max 0.029991798 RMS 0.008571587 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 = 0.002174920 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 3.35196 # 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 -0.624645 0.670525 1.471364 2 6 0 -0.831799 1.299504 0.118559 3 6 0 -0.831994 -1.299510 0.118362 4 6 0 -0.624726 -0.670808 1.471264 5 1 0 -0.394412 1.300693 2.317303 6 1 0 -0.394552 -1.301130 2.317103 7 6 0 0.406115 0.778481 -0.800061 8 1 0 0.380761 1.269391 -1.786157 9 6 0 0.406044 -0.778293 -0.800261 10 1 0 0.380556 -1.268966 -1.786461 11 1 0 -0.828110 -2.403103 0.161222 12 1 0 -0.827884 2.403097 0.161688 13 6 0 -2.112670 -0.771049 -0.578061 14 1 0 -2.139591 -1.153501 -1.615515 15 1 0 -3.021133 -1.162031 -0.089532 16 6 0 -2.112493 0.771295 -0.578044 17 1 0 -2.139202 1.153768 -1.615497 18 1 0 -3.020925 1.162477 -0.089621 19 8 0 1.697316 1.156141 -0.256780 20 8 0 1.697240 -1.156174 -0.257152 21 6 0 2.341295 -0.000125 0.316094 22 1 0 2.191798 -0.000298 1.404700 23 1 0 3.385852 -0.000107 -0.024484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506191 0.000000 3 C 2.398885 2.599015 0.000000 4 C 1.341333 2.398921 1.506177 0.000000 5 H 1.079690 2.241826 3.433347 2.157694 0.000000 6 H 2.157694 3.433378 2.241834 1.079690 2.601823 7 C 2.496696 1.627194 2.587366 2.884785 3.260599 8 H 3.461347 2.258130 3.420120 3.922520 4.176153 9 C 2.884731 2.587224 1.627351 2.496770 3.831725 10 H 3.922432 3.419933 2.258221 3.461380 4.903528 11 H 3.347396 3.702855 1.104432 2.181381 4.307538 12 H 2.181367 1.104442 3.702863 3.347410 2.459648 13 C 2.914190 2.532410 1.550615 2.534514 3.953184 14 H 3.892423 3.276365 2.176570 3.472177 4.953360 15 H 3.396736 3.300854 2.203281 2.901749 4.330996 16 C 2.534546 1.550625 2.532369 2.914237 3.408093 17 H 3.472192 2.176578 3.276222 3.892404 4.304973 18 H 2.901870 2.203267 3.300918 3.396920 3.565243 19 O 2.934929 2.560831 3.545189 3.422828 3.319958 20 O 3.422827 3.545074 2.560973 2.935051 4.127834 21 C 3.252879 3.434616 3.434715 3.252924 3.630572 22 H 2.895997 3.533523 3.533545 2.896001 3.035441 23 H 4.332597 4.415658 4.415777 4.332648 4.633189 6 7 8 9 10 6 H 0.000000 7 C 3.831783 0.000000 8 H 4.903614 1.101826 0.000000 9 C 3.260716 1.556774 2.272805 0.000000 10 H 4.176250 2.272812 2.538357 1.101816 0.000000 11 H 2.459703 3.545399 4.329072 2.255569 2.557462 12 H 4.307539 2.255458 2.557383 3.545302 4.328932 13 C 3.408063 2.965570 3.440943 2.528507 2.815018 14 H 4.304932 3.298202 3.500242 2.699199 2.528576 15 H 3.565132 4.002057 4.512563 3.521069 3.802958 16 C 3.953245 2.528385 2.814951 2.965406 3.440673 17 H 4.953349 2.698965 2.528380 3.297840 3.499721 18 H 4.331226 3.520906 3.802779 4.001964 4.512345 19 O 4.127828 1.450856 2.021172 2.388471 3.155142 20 O 3.320149 2.388439 3.155050 1.450844 2.021179 21 C 3.630635 2.365788 3.142423 2.365796 3.142481 22 H 3.035432 2.942131 3.882465 2.942116 3.882476 23 H 4.633265 3.175933 3.707518 3.175950 3.707609 11 12 13 14 15 11 H 0.000000 12 H 4.806200 0.000000 13 C 2.204594 3.503299 0.000000 14 H 2.537377 4.186694 1.106031 0.000000 15 H 2.532289 4.193279 1.103101 1.762332 0.000000 16 C 3.503279 2.204586 1.542345 2.186760 2.191352 17 H 4.186529 2.537472 2.186755 2.307269 2.910205 18 H 4.193414 2.532137 2.191352 2.910130 2.324508 19 O 4.384144 2.847218 4.281738 4.680006 5.259815 20 O 2.847325 4.384072 3.842749 4.070187 4.721353 21 C 3.980379 3.980328 4.607781 5.013953 5.501835 22 H 4.054572 4.054611 4.801442 5.404859 5.545899 23 H 4.854519 4.854443 5.579834 5.864488 6.511817 16 17 18 19 20 16 C 0.000000 17 H 1.106032 0.000000 18 H 1.103100 1.762331 0.000000 19 O 3.842650 4.070011 4.721205 0.000000 20 O 4.281609 4.679660 5.259780 2.312315 0.000000 21 C 4.607689 5.013718 5.501786 1.442166 1.442174 22 H 4.801411 5.404722 5.545946 2.083837 2.083839 23 H 5.579721 5.864211 6.511731 2.059617 2.059620 21 22 23 21 C 0.000000 22 H 1.098823 0.000000 23 H 1.098678 1.862346 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): 2.0202190 1.1368454 1.0364826 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 385.9545946137 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106512349729 A.U. after 11 cycles NFock= 10 Conv=0.71D-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=4.56D-09 Max=4.68D-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 -0.000223968 -0.000323251 -0.001369999 2 6 0.022811602 -0.004901773 -0.014422337 3 6 0.022848010 0.004919742 -0.014446492 4 6 -0.000222531 0.000327090 -0.001373764 5 1 -0.003304036 0.000532965 0.000139325 6 1 -0.003304924 -0.000532866 0.000138629 7 6 -0.015603911 0.002942412 0.015520917 8 1 -0.000152669 -0.001617358 0.000129942 9 6 -0.015629494 -0.002960896 0.015543045 10 1 -0.000153029 0.001615949 0.000131541 11 1 0.001268405 0.000256934 -0.000715000 12 1 0.001266682 -0.000255889 -0.000714016 13 6 0.005535757 0.000099396 0.000653151 14 1 -0.001309324 -0.000196894 0.000278873 15 1 0.001703727 -0.000220286 0.002026176 16 6 0.005525278 -0.000097452 0.000657248 17 1 -0.001309510 0.000197758 0.000279039 18 1 0.001701435 0.000218763 0.002025771 19 8 -0.007220085 -0.001542266 -0.001377990 20 8 -0.007222358 0.001540081 -0.001374727 21 6 -0.006165818 -0.000002023 -0.001361621 22 1 -0.000279184 0.000000226 -0.000076238 23 1 -0.000560055 -0.000000362 -0.000291476 ------------------------------------------------------------------- Cartesian Forces: Max 0.022848010 RMS 0.006329373 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 = 0.000006691 at pt 19 Maximum DWI gradient std dev = 0.003329359 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.60964 # 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 -0.625223 0.670319 1.470124 2 6 0 -0.816096 1.296697 0.109134 3 6 0 -0.816264 -1.296690 0.108920 4 6 0 -0.625302 -0.670598 1.470019 5 1 0 -0.424002 1.305428 2.319106 6 1 0 -0.424149 -1.305866 2.318898 7 6 0 0.396190 0.779997 -0.790084 8 1 0 0.378823 1.256029 -1.785829 9 6 0 0.396102 -0.779823 -0.790268 10 1 0 0.378615 -1.255618 -1.786119 11 1 0 -0.816429 -2.401520 0.155020 12 1 0 -0.816219 2.401522 0.155494 13 6 0 -2.108050 -0.771018 -0.577255 14 1 0 -2.150965 -1.155682 -1.612685 15 1 0 -3.006089 -1.163448 -0.070943 16 6 0 -2.107882 0.771266 -0.577235 17 1 0 -2.150578 1.155958 -1.612665 18 1 0 -3.005904 1.163879 -0.071037 19 8 0 1.693041 1.155382 -0.257491 20 8 0 1.692963 -1.155417 -0.257860 21 6 0 2.336456 -0.000127 0.315112 22 1 0 2.188880 -0.000296 1.404026 23 1 0 3.380618 -0.000111 -0.027062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510323 0.000000 3 C 2.399687 2.593386 0.000000 4 C 1.340917 2.399721 1.510314 0.000000 5 H 1.079177 2.244502 3.436540 2.160127 0.000000 6 H 2.160128 3.436570 2.244514 1.079177 2.611294 7 C 2.482711 1.595371 2.567271 2.873280 3.258198 8 H 3.457223 2.240619 3.396274 3.914168 4.182996 9 C 2.873219 2.567155 1.595469 2.482760 3.832629 10 H 3.914082 3.396120 2.240668 3.457244 4.904693 11 H 3.346976 3.698501 1.105791 2.182164 4.310305 12 H 2.182154 1.105798 3.698505 3.346991 2.456923 13 C 2.909981 2.532927 1.554309 2.529814 3.941643 14 H 3.894339 3.280351 2.182941 3.473618 4.949590 15 H 3.377294 3.298607 2.201236 2.878474 4.298238 16 C 2.529850 1.554313 2.532888 2.910028 3.392575 17 H 3.473635 2.182943 3.280202 3.894319 4.296769 18 H 2.878614 2.201218 3.298682 3.377488 3.521226 19 O 2.931601 2.539715 3.527538 3.419534 3.338148 20 O 3.419536 3.527453 2.539824 2.931718 4.144642 21 C 3.248861 3.415079 3.415148 3.248901 3.652478 22 H 2.893660 3.519775 3.519777 2.893662 3.060954 23 H 4.328719 4.394619 4.394705 4.328765 4.656616 6 7 8 9 10 6 H 0.000000 7 C 3.832695 0.000000 8 H 4.904779 1.103819 0.000000 9 C 3.258290 1.559820 2.266304 0.000000 10 H 4.183076 2.266301 2.511647 1.103814 0.000000 11 H 2.456972 3.533513 4.309662 2.234659 2.551321 12 H 4.310309 2.234591 2.551277 3.533432 4.309543 13 C 3.392534 2.953330 3.428426 2.513211 2.807079 14 H 4.296719 3.303260 3.499451 2.702811 2.537487 15 H 3.521085 3.983672 4.500259 3.498500 3.795596 16 C 3.941702 2.513116 2.807026 2.953166 3.428166 17 H 4.949578 2.702594 2.537296 3.302902 3.498943 18 H 4.298475 3.498376 3.795442 3.983581 4.500049 19 O 4.144637 1.451342 2.018197 2.389754 3.142824 20 O 3.338336 2.389710 3.142726 1.451337 2.018198 21 C 3.652542 2.365309 3.134360 2.365326 3.134417 22 H 3.060952 2.938829 3.876833 2.938817 3.876843 23 H 4.656692 3.177669 3.698908 3.177699 3.699000 11 12 13 14 15 11 H 0.000000 12 H 4.803042 0.000000 13 C 2.205232 3.502964 0.000000 14 H 2.541235 4.190670 1.105407 0.000000 15 H 2.525568 4.189966 1.103099 1.763028 0.000000 16 C 3.502943 2.205226 1.542283 2.187954 2.192310 17 H 4.190502 2.541325 2.187948 2.311640 2.913494 18 H 4.190104 2.525430 2.192310 2.913412 2.327327 19 O 4.372545 2.831926 4.273354 4.685505 5.243434 20 O 2.832011 4.372491 3.833729 4.075700 4.702775 21 C 3.966485 3.966454 4.598285 5.018831 5.481346 22 H 4.044474 4.044525 4.794069 5.410149 5.524144 23 H 4.838917 4.838864 5.569783 5.869238 6.491942 16 17 18 19 20 16 C 0.000000 17 H 1.105408 0.000000 18 H 1.103098 1.763026 0.000000 19 O 3.833640 4.075525 4.702650 0.000000 20 O 4.273234 4.685164 5.243414 2.310800 0.000000 21 C 4.598203 5.018599 5.481317 1.441200 1.441207 22 H 4.794044 5.410013 5.524210 2.083767 2.083772 23 H 5.569680 5.868966 6.491877 2.058198 2.058198 21 22 23 21 C 0.000000 22 H 1.098869 0.000000 23 H 1.098798 1.862325 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): 2.0265140 1.1437364 1.0415000 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 386.4949629015 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000464 0.000000 0.000356 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110044124531 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=9.30D-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=2.86D-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=5.04D-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=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-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 -0.001075474 -0.000058719 -0.001395022 2 6 0.014824283 -0.001827115 -0.008204055 3 6 0.014850773 0.001840207 -0.008220723 4 6 -0.001072727 0.000062910 -0.001399623 5 1 -0.002708045 0.000295399 0.000029822 6 1 -0.002708545 -0.000295364 0.000028942 7 6 -0.008237319 0.000744922 0.008401177 8 1 -0.000209545 -0.001136885 0.000015467 9 6 -0.008251119 -0.000756954 0.008414928 10 1 -0.000209784 0.001135518 0.000016664 11 1 0.001077638 0.000067358 -0.000531984 12 1 0.001076182 -0.000066562 -0.000531205 13 6 0.005375546 -0.000052578 0.001239558 14 1 -0.000984037 -0.000213084 0.000354810 15 1 0.001420505 -0.000041274 0.001659668 16 6 0.005364560 0.000054661 0.001243778 17 1 -0.000984292 0.000213893 0.000354989 18 1 0.001418133 0.000039860 0.001659252 19 8 -0.006375044 -0.000910480 -0.000925283 20 8 -0.006377300 0.000906778 -0.000921267 21 6 -0.005418306 -0.000002277 -0.001003867 22 1 -0.000303986 0.000000181 -0.000061692 23 1 -0.000492097 -0.000000394 -0.000224334 ------------------------------------------------------------------- Cartesian Forces: Max 0.014850773 RMS 0.003947124 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 = 0.000005909 at pt 28 Maximum DWI gradient std dev = 0.006054067 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 = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86684 # 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 -0.627477 0.670257 1.468302 2 6 0 -0.800812 1.296007 0.101596 3 6 0 -0.800952 -1.295986 0.101365 4 6 0 -0.627552 -0.670531 1.468192 5 1 0 -0.461374 1.309457 2.321392 6 1 0 -0.461524 -1.309895 2.321172 7 6 0 0.389235 0.780125 -0.783370 8 1 0 0.375832 1.242524 -1.787452 9 6 0 0.389136 -0.779962 -0.783542 10 1 0 0.375623 -1.242130 -1.787728 11 1 0 -0.801094 -2.401757 0.148377 12 1 0 -0.800904 2.401770 0.148861 13 6 0 -2.101035 -0.771194 -0.574965 14 1 0 -2.163570 -1.159207 -1.607273 15 1 0 -2.987609 -1.162946 -0.047571 16 6 0 -2.100881 0.771445 -0.574938 17 1 0 -2.163190 1.159495 -1.607249 18 1 0 -2.987458 1.163356 -0.047669 19 8 0 1.687308 1.154883 -0.258174 20 8 0 1.687229 -1.154923 -0.258539 21 6 0 2.329810 -0.000130 0.314102 22 1 0 2.183646 -0.000294 1.403239 23 1 0 3.373527 -0.000117 -0.029748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513107 0.000000 3 C 2.400984 2.591992 0.000000 4 C 1.340788 2.401015 1.513102 0.000000 5 H 1.078855 2.245638 3.439792 2.162387 0.000000 6 H 2.162390 3.439819 2.245651 1.078854 2.619353 7 C 2.473015 1.570194 2.551379 2.864924 3.262403 8 H 3.454570 2.226175 3.375867 3.907144 4.193804 9 C 2.864864 2.551293 1.570239 2.473042 3.837923 10 H 3.907066 3.375749 2.226185 3.454576 4.908770 11 H 3.348077 3.698060 1.106770 2.183843 4.313991 12 H 2.183836 1.106773 3.698061 3.348092 2.455263 13 C 2.902429 2.534094 1.556613 2.521066 3.925109 14 H 3.894315 3.287160 2.189722 3.472267 4.942285 15 H 3.350930 3.294053 2.195758 2.847785 4.255189 16 C 2.521109 1.556613 2.534062 2.902477 3.371375 17 H 3.472287 2.189717 3.287010 3.894292 4.284026 18 H 2.847951 2.195746 3.294144 3.351140 3.466251 19 O 2.928108 2.517954 3.511049 3.416292 3.360787 20 O 3.416303 3.510997 2.518029 2.928215 4.164818 21 C 3.244556 3.394985 3.395021 3.244587 3.678986 22 H 2.890724 3.504520 3.504500 2.890721 3.091049 23 H 4.324534 4.372904 4.372955 4.324570 4.685009 6 7 8 9 10 6 H 0.000000 7 C 3.837988 0.000000 8 H 4.908849 1.105519 0.000000 9 C 3.262468 1.560088 2.257978 0.000000 10 H 4.193860 2.257972 2.484654 1.105518 0.000000 11 H 2.455302 3.522699 4.291080 2.217056 2.545172 12 H 4.313997 2.217029 2.545165 3.522640 4.290990 13 C 3.371320 2.941338 3.414682 2.498907 2.797572 14 H 4.283964 3.310082 3.499905 2.708998 2.546947 15 H 3.466070 3.964846 4.486224 3.477175 3.787578 16 C 3.925165 2.498839 2.797537 2.941185 3.414442 17 H 4.942271 2.708795 2.546762 3.309737 3.499421 18 H 4.255435 3.477093 3.787457 3.964768 4.486032 19 O 4.164809 1.449575 2.016518 2.388491 3.131409 20 O 3.360962 2.388440 3.131307 1.449575 2.016515 21 C 3.679043 2.362006 3.127099 2.362027 3.127155 22 H 3.091048 2.934318 3.872118 2.934307 3.872128 23 H 4.685078 3.175330 3.690509 3.175366 3.690598 11 12 13 14 15 11 H 0.000000 12 H 4.803527 0.000000 13 C 2.207216 3.504563 0.000000 14 H 2.546090 4.197788 1.104593 0.000000 15 H 2.520693 4.186582 1.103462 1.764009 0.000000 16 C 3.504545 2.207213 1.542639 2.190220 2.192321 17 H 4.197623 2.546172 2.190213 2.318702 2.916504 18 H 4.186724 2.520578 2.192321 2.916412 2.326303 19 O 4.359716 2.812758 4.261652 4.690879 5.222216 20 O 2.812815 4.359684 3.820774 4.080166 4.679603 21 C 3.949410 3.949405 4.584470 5.022510 5.455080 22 H 4.031176 4.031243 4.781848 5.413368 5.495315 23 H 4.819447 4.819423 5.555416 5.872948 6.466571 16 17 18 19 20 16 C 0.000000 17 H 1.104595 0.000000 18 H 1.103461 1.764007 0.000000 19 O 3.820700 4.079995 4.679511 0.000000 20 O 4.261546 4.690551 5.222220 2.309806 0.000000 21 C 4.584402 5.022287 5.455082 1.440265 1.440269 22 H 4.781835 5.413236 5.495411 2.083526 2.083532 23 H 5.555329 5.872686 6.466539 2.056584 2.056580 21 22 23 21 C 0.000000 22 H 1.098901 0.000000 23 H 1.098899 1.862598 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): 2.0313765 1.1516179 1.0471732 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 387.0632876915 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000580 0.000000 0.000476 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112168300051 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=2.87D-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=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.16D-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 -0.001931889 0.000135144 -0.000933665 2 6 0.007448656 0.000590630 -0.002940234 3 6 0.007461788 -0.000584213 -0.002947446 4 6 -0.001928226 -0.000131012 -0.000937668 5 1 -0.001869854 0.000003842 -0.000069656 6 1 -0.001869789 -0.000003731 -0.000070416 7 6 -0.002232137 -0.000416451 0.001722922 8 1 -0.000134679 -0.000566725 -0.000119257 9 6 -0.002233295 0.000412187 0.001726448 10 1 -0.000134528 0.000565942 -0.000118836 11 1 0.000766941 -0.000076286 -0.000277737 12 1 0.000766019 0.000076689 -0.000277356 13 6 0.004400172 -0.000226843 0.001886400 14 1 -0.000550834 -0.000161775 0.000394431 15 1 0.000955747 0.000121202 0.001075994 16 6 0.004390616 0.000228615 0.001890269 17 1 -0.000551371 0.000162451 0.000394659 18 1 0.000953889 -0.000122272 0.001075977 19 8 -0.004482721 -0.000132011 -0.000437924 20 8 -0.004484064 0.000126985 -0.000433537 21 6 -0.004069042 -0.000002121 -0.000470838 22 1 -0.000313209 0.000000081 -0.000035007 23 1 -0.000358190 -0.000000328 -0.000097522 ------------------------------------------------------------------- Cartesian Forces: Max 0.007461788 RMS 0.001986828 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 = 0.000003542 at pt 33 Maximum DWI gradient std dev = 0.012524063 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 = 0.25524 NET REACTION COORDINATE UP TO THIS POINT = 4.12208 # 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 -0.633363 0.670362 1.466413 2 6 0 -0.787421 1.298495 0.097465 3 6 0 -0.787538 -1.298464 0.097222 4 6 0 -0.633427 -0.670626 1.466294 5 1 0 -0.504095 1.310645 2.324902 6 1 0 -0.504234 -1.311078 2.324666 7 6 0 0.387164 0.779325 -0.784220 8 1 0 0.373752 1.233536 -1.792961 9 6 0 0.387069 -0.779167 -0.784390 10 1 0 0.373554 -1.233151 -1.793233 11 1 0 -0.782685 -2.404612 0.143414 12 1 0 -0.782514 2.404634 0.143904 13 6 0 -2.091603 -0.771796 -0.569409 14 1 0 -2.174108 -1.163162 -1.598139 15 1 0 -2.968753 -1.159489 -0.022431 16 6 0 -2.091471 0.772050 -0.569373 17 1 0 -2.173750 1.163468 -1.598103 18 1 0 -2.968640 1.159871 -0.022521 19 8 0 1.681033 1.155225 -0.258760 20 8 0 1.680952 -1.155275 -0.259117 21 6 0 2.321353 -0.000135 0.313751 22 1 0 2.173898 -0.000293 1.402755 23 1 0 3.365198 -0.000125 -0.029864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514035 0.000000 3 C 2.403067 2.596959 0.000000 4 C 1.340988 2.403090 1.514031 0.000000 5 H 1.078738 2.245416 3.442433 2.163184 0.000000 6 H 2.163188 3.442454 2.245424 1.078737 2.621723 7 C 2.473599 1.557741 2.544419 2.865096 3.277694 8 H 3.457595 2.219517 3.366364 3.906787 4.211099 9 C 2.865053 2.544362 1.557758 2.473616 3.850868 10 H 3.906729 3.366279 2.219509 3.457595 4.919370 11 H 3.350834 3.703395 1.107123 2.186092 4.317364 12 H 2.186086 1.107124 3.703395 3.350845 2.455826 13 C 2.889784 2.536083 1.556394 2.506113 3.903047 14 H 3.889368 3.295107 2.194341 3.465117 4.929392 15 H 3.319497 3.288506 2.188911 2.812302 4.205481 16 C 2.506161 1.556394 2.536063 2.889835 3.344648 17 H 3.465142 2.194332 3.294969 3.889348 4.266073 18 H 2.812484 2.188911 3.288610 3.319716 3.406921 19 O 2.927070 2.498137 3.498736 3.415592 3.387366 20 O 3.415619 3.498714 2.498183 2.927162 4.187164 21 C 3.241688 3.376047 3.376055 3.241703 3.707564 22 H 2.886961 3.487125 3.487085 2.886946 3.120987 23 H 4.321676 4.352800 4.352821 4.321697 4.715344 6 7 8 9 10 6 H 0.000000 7 C 3.850915 0.000000 8 H 4.919428 1.106366 0.000000 9 C 3.277741 1.558492 2.251303 0.000000 10 H 4.211137 2.251300 2.466687 1.106367 0.000000 11 H 2.455852 3.516604 4.280539 2.207083 2.541616 12 H 4.317370 2.207077 2.541627 3.516567 4.280476 13 C 3.344583 2.931963 3.405351 2.487989 2.790626 14 H 4.266000 3.315996 3.503385 2.714639 2.556079 15 H 3.406714 3.949873 4.475901 3.462191 3.783145 16 C 3.903102 2.487939 2.790603 2.931836 3.405145 17 H 4.929380 2.714453 2.555905 3.315683 3.502945 18 H 4.205732 3.462141 3.783051 3.949823 4.475739 19 O 4.187139 1.446204 2.017148 2.385897 3.125452 20 O 3.387513 2.385853 3.125358 1.446203 2.017143 21 C 3.707600 2.356732 3.123031 2.356748 3.123080 22 H 3.120972 2.929690 3.869814 2.929677 3.869821 23 H 4.715391 3.169429 3.684993 3.169459 3.685072 11 12 13 14 15 11 H 0.000000 12 H 4.809246 0.000000 13 C 2.210763 3.508879 0.000000 14 H 2.551522 4.207186 1.103748 0.000000 15 H 2.521256 4.184529 1.104030 1.764746 0.000000 16 C 3.508869 2.210761 1.543845 2.193224 2.190801 17 H 4.207035 2.551592 2.193218 2.326630 2.917345 18 H 4.184671 2.521166 2.190803 2.917248 2.319360 19 O 4.347883 2.791456 4.247669 4.693715 5.199448 20 O 2.791483 4.347878 3.804669 4.080995 4.655727 21 C 3.930086 3.930109 4.566138 5.021665 5.426080 22 H 4.013486 4.013571 4.762263 5.409508 5.460930 23 H 4.797553 4.797559 5.537442 5.873334 6.439186 16 17 18 19 20 16 C 0.000000 17 H 1.103751 0.000000 18 H 1.104028 1.764744 0.000000 19 O 3.804614 4.080841 4.655673 0.000000 20 O 4.247589 4.693419 5.199479 2.310500 0.000000 21 C 4.566091 5.021465 5.426115 1.439665 1.439667 22 H 4.762265 5.409394 5.461053 2.082972 2.082978 23 H 5.537378 5.873097 6.439189 2.055149 2.055144 21 22 23 21 C 0.000000 22 H 1.098942 0.000000 23 H 1.098946 1.863221 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): 2.0322271 1.1593878 1.0526305 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 387.5237156118 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000621 0.000000 0.000615 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113278995201 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002086644 0.000170355 -0.000246533 2 6 0.003199205 0.000958851 -0.000591022 3 6 0.003204288 -0.000956569 -0.000593155 4 6 -0.002083084 -0.000167008 -0.000248644 5 1 -0.000988221 -0.000159958 -0.000141134 6 1 -0.000987691 0.000160138 -0.000141408 7 6 0.000043536 -0.000202727 -0.001410148 8 1 -0.000016903 -0.000113777 -0.000151175 9 6 0.000046265 0.000202497 -0.001411367 10 1 -0.000016523 0.000113747 -0.000151275 11 1 0.000421889 -0.000071472 -0.000071284 12 1 0.000421498 0.000071621 -0.000071248 13 6 0.002525680 -0.000248781 0.001958416 14 1 -0.000176849 -0.000044083 0.000315666 15 1 0.000452163 0.000116981 0.000481259 16 6 0.002519660 0.000249753 0.001961788 17 1 -0.000177658 0.000044555 0.000316088 18 1 0.000451411 -0.000117687 0.000481790 19 8 -0.001957528 0.000286371 -0.000240707 20 8 -0.001957730 -0.000291192 -0.000236915 21 6 -0.002371801 -0.000001456 0.000123057 22 1 -0.000284665 0.000000003 -0.000000538 23 1 -0.000180298 -0.000000165 0.000068490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003204288 RMS 0.001034723 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 = 0.000000571 at pt 24 Maximum DWI gradient std dev = 0.022130251 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 = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37526 # 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 -0.642634 0.670480 1.465458 2 6 0 -0.776085 1.301513 0.095493 3 6 0 -0.776183 -1.301472 0.095242 4 6 0 -0.642681 -0.670728 1.465333 5 1 0 -0.544144 1.309685 2.328635 6 1 0 -0.544248 -1.310106 2.328387 7 6 0 0.388287 0.779050 -0.791481 8 1 0 0.374207 1.232006 -1.800796 9 6 0 0.388202 -0.778892 -0.791658 10 1 0 0.374029 -1.231617 -1.801076 11 1 0 -0.764701 -2.407609 0.141109 12 1 0 -0.764545 2.407640 0.141597 13 6 0 -2.083076 -0.772587 -0.560731 14 1 0 -2.180326 -1.164826 -1.587221 15 1 0 -2.954248 -1.156517 -0.001085 16 6 0 -2.082967 0.772844 -0.560676 17 1 0 -2.180021 1.165162 -1.587158 18 1 0 -2.954162 1.156862 -0.001130 19 8 0 1.677210 1.155976 -0.260384 20 8 0 1.677129 -1.156041 -0.260728 21 6 0 2.312338 -0.000141 0.315887 22 1 0 2.156781 -0.000293 1.403869 23 1 0 3.358421 -0.000132 -0.020818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514205 0.000000 3 C 2.404979 2.602985 0.000000 4 C 1.341208 2.404993 1.514203 0.000000 5 H 1.078591 2.245170 3.443839 2.162646 0.000000 6 H 2.162648 3.443852 2.245174 1.078589 2.619791 7 C 2.483618 1.554172 2.543785 2.873667 3.299413 8 H 3.466655 2.218990 3.367027 3.914341 4.231029 9 C 2.873652 2.543754 1.554180 2.483632 3.868805 10 H 3.914309 3.366969 2.218984 3.466658 4.935156 11 H 3.353123 3.709420 1.107147 2.187513 4.318819 12 H 2.187509 1.107147 3.709420 3.353129 2.457075 13 C 2.874501 2.537862 1.554988 2.487980 3.879768 14 H 3.879652 3.299431 2.195671 3.453487 4.912660 15 H 3.291235 3.285670 2.185007 2.780236 4.161532 16 C 2.488023 1.554988 2.537853 2.874550 3.317272 17 H 3.453511 2.195664 3.299320 3.879640 4.246224 18 H 2.780398 2.185012 3.285770 3.291435 3.355495 19 O 2.931879 2.483242 3.490654 3.420065 3.414830 20 O 3.420116 3.490662 2.483265 2.931951 4.209354 21 C 3.240849 3.358755 3.358737 3.240842 3.731794 22 H 2.879314 3.465292 3.465235 2.879279 3.141056 23 H 4.320553 4.336121 4.336117 4.320551 4.739785 6 7 8 9 10 6 H 0.000000 7 C 3.868821 0.000000 8 H 4.935185 1.106383 0.000000 9 C 3.299444 1.557943 2.249949 0.000000 10 H 4.231058 2.249948 2.463623 1.106384 0.000000 11 H 2.457092 3.514812 4.279592 2.202716 2.540028 12 H 4.318821 2.202716 2.540032 3.514794 4.279546 13 C 3.317215 2.927193 3.405055 2.482052 2.790435 14 H 4.246156 3.318076 3.509425 2.716469 2.564161 15 H 3.355313 3.942548 4.474664 3.455370 3.784578 16 C 3.879822 2.482016 2.790418 2.927100 3.404891 17 H 4.912656 2.716319 2.564019 3.317822 3.509057 18 H 4.161762 3.455338 3.784506 3.942522 4.474538 19 O 4.209296 1.444113 2.019026 2.384850 3.126118 20 O 3.414933 2.384825 3.126049 1.444111 2.019022 21 C 3.731789 2.352738 3.123281 2.352745 3.123317 22 H 3.141003 2.924810 3.868593 2.924795 3.868596 23 H 4.739791 3.165871 3.686735 3.165890 3.686796 11 12 13 14 15 11 H 0.000000 12 H 4.815249 0.000000 13 C 2.214495 3.513634 0.000000 14 H 2.556487 4.213758 1.103173 0.000000 15 H 2.525780 4.185495 1.104331 1.764894 0.000000 16 C 3.513632 2.214493 1.545431 2.194957 2.189682 17 H 4.213636 2.556543 2.194954 2.329988 2.916376 18 H 4.185621 2.525715 2.189684 2.916289 2.313379 19 O 4.338579 2.773161 4.236663 4.693315 5.183171 20 O 2.773163 4.338601 3.791593 4.079169 4.638649 21 C 3.910834 3.910882 4.548054 5.016208 5.401352 22 H 3.990588 3.990692 4.736293 5.395670 5.425252 23 H 4.777269 4.777300 5.522506 5.872635 6.417741 16 17 18 19 20 16 C 0.000000 17 H 1.103176 0.000000 18 H 1.104329 1.764893 0.000000 19 O 3.791556 4.079050 4.638623 0.000000 20 O 4.236612 4.693080 5.183219 2.312016 0.000000 21 C 4.548030 5.016054 5.401405 1.439472 1.439473 22 H 4.736311 5.395589 5.425382 2.082471 2.082475 23 H 5.522467 5.872450 6.417766 2.054372 2.054367 21 22 23 21 C 0.000000 22 H 1.099047 0.000000 23 H 1.098935 1.863779 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): 2.0299632 1.1649151 1.0565730 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 387.7799573365 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000579 0.000000 0.000714 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113820646769 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-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=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.99D-09 Max=3.33D-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 -0.001128299 0.000107872 0.000068814 2 6 0.001183288 0.000246419 -0.000121776 3 6 0.001185221 -0.000245363 -0.000122354 4 6 -0.001126052 -0.000105753 0.000067930 5 1 -0.000396286 -0.000115906 -0.000148455 6 1 -0.000395808 0.000115919 -0.000148334 7 6 0.000224929 -0.000018450 -0.000966527 8 1 0.000011330 0.000005764 -0.000072697 9 6 0.000226239 0.000018519 -0.000967298 10 1 0.000011542 -0.000005706 -0.000072770 11 1 0.000163412 -0.000002466 -0.000011339 12 1 0.000163274 0.000002530 -0.000011403 13 6 0.000759528 -0.000108296 0.001071400 14 1 -0.000053165 0.000008573 0.000153460 15 1 0.000149576 0.000027339 0.000168699 16 6 0.000756458 0.000108614 0.001074382 17 1 -0.000053864 -0.000008296 0.000154069 18 1 0.000149547 -0.000027877 0.000169297 19 8 -0.000220340 0.000043921 -0.000503018 20 8 -0.000220567 -0.000046499 -0.000500742 21 6 -0.001096145 -0.000000779 0.000535093 22 1 -0.000228232 0.000000006 0.000009993 23 1 -0.000065587 -0.000000083 0.000173576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185221 RMS 0.000446585 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 = 0.032181924 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 = 0.25506 NET REACTION COORDINATE UP TO THIS POINT = 4.63033 # 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 -0.650798 0.670537 1.465624 2 6 0 -0.768239 1.302415 0.094439 3 6 0 -0.768325 -1.302366 0.094185 4 6 0 -0.650830 -0.670767 1.465494 5 1 0 -0.573951 1.309331 2.331036 6 1 0 -0.574017 -1.309733 2.330780 7 6 0 0.390378 0.779062 -0.797975 8 1 0 0.374311 1.232913 -1.806736 9 6 0 0.390303 -0.778906 -0.798154 10 1 0 0.374153 -1.232524 -1.807019 11 1 0 -0.752233 -2.408453 0.139793 12 1 0 -0.752085 2.408492 0.140269 13 6 0 -2.079160 -0.773070 -0.552257 14 1 0 -2.186455 -1.165144 -1.577448 15 1 0 -2.945560 -1.155755 0.015854 16 6 0 -2.079080 0.773328 -0.552163 17 1 0 -2.186253 1.165534 -1.577318 18 1 0 -2.945487 1.156034 0.015923 19 8 0 1.679495 1.154904 -0.267742 20 8 0 1.679411 -1.154984 -0.268068 21 6 0 2.300878 -0.000147 0.326061 22 1 0 2.118177 -0.000291 1.410160 23 1 0 3.354851 -0.000144 0.014796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514335 0.000000 3 C 2.405620 2.604781 0.000000 4 C 1.341304 2.405623 1.514335 0.000000 5 H 1.078378 2.245030 3.444161 2.162374 0.000000 6 H 2.162374 3.444163 2.245031 1.078377 2.619064 7 C 2.493934 1.553285 2.543794 2.882605 3.316900 8 H 3.474976 2.219171 3.368495 3.922040 4.245727 9 C 2.882615 2.543785 1.553287 2.493944 3.883600 10 H 3.922035 3.368459 2.219169 3.474982 4.948072 11 H 3.353849 3.711180 1.107144 2.187994 4.319172 12 H 2.187993 1.107144 3.711180 3.353850 2.457508 13 C 2.862877 2.538576 1.554455 2.474249 3.862049 14 H 3.871467 3.300817 2.196425 3.444133 4.898922 15 H 3.271561 3.284738 2.183572 2.757255 4.130526 16 C 2.474272 1.554455 2.538573 2.862909 3.296293 17 H 3.444146 2.196422 3.300754 3.871463 4.230298 18 H 2.757343 2.183575 3.284797 3.271683 3.317745 19 O 2.944391 2.478778 3.487262 3.430394 3.443184 20 O 3.430465 3.487293 2.478782 2.944440 4.231528 21 C 3.234317 3.342124 3.342087 3.234288 3.741563 22 H 2.849616 3.429222 3.429152 2.849562 3.132200 23 H 4.312765 4.324682 4.324658 4.312742 4.745016 6 7 8 9 10 6 H 0.000000 7 C 3.883584 0.000000 8 H 4.948071 1.106272 0.000000 9 C 3.316914 1.557968 2.250535 0.000000 10 H 4.245747 2.250535 2.465436 1.106272 0.000000 11 H 2.457513 3.513577 4.279909 2.200127 2.538037 12 H 4.319172 2.200128 2.538027 3.513573 4.279876 13 C 3.296265 2.927133 3.408402 2.481682 2.793612 14 H 4.230261 3.320781 3.515789 2.719589 2.571761 15 H 3.317651 3.941360 4.477624 3.454361 3.788041 16 C 3.862087 2.481669 2.793618 2.927080 3.408292 17 H 4.898927 2.719515 2.571704 3.320631 3.515554 18 H 4.130671 3.454350 3.788015 3.941347 4.477537 19 O 4.231438 1.443686 2.019429 2.383899 3.126197 20 O 3.443239 2.383892 3.126154 1.443684 2.019426 21 C 3.741515 2.349602 3.127446 2.349600 3.127467 22 H 3.132106 2.910075 3.861383 2.910059 3.861380 23 H 4.744977 3.171097 3.704325 3.171104 3.704367 11 12 13 14 15 11 H 0.000000 12 H 4.816945 0.000000 13 C 2.216787 3.516114 0.000000 14 H 2.559634 4.216496 1.102838 0.000000 15 H 2.528893 4.186964 1.104467 1.764919 0.000000 16 C 3.516114 2.216786 1.546398 2.195544 2.189700 17 H 4.216428 2.559665 2.195542 2.330678 2.916012 18 H 4.187037 2.528858 2.189702 2.915961 2.311789 19 O 4.333233 2.765961 4.233855 4.695054 5.177906 20 O 2.765941 4.333275 3.788598 4.081605 4.633678 21 C 3.893086 3.893153 4.533606 5.011658 5.381149 22 H 3.956303 3.956420 4.697436 5.367732 5.377790 23 H 4.762743 4.762793 5.517920 5.882053 6.405515 16 17 18 19 20 16 C 0.000000 17 H 1.102839 0.000000 18 H 1.104467 1.764920 0.000000 19 O 3.788587 4.081558 4.633674 0.000000 20 O 4.233834 4.694923 5.177947 2.309888 0.000000 21 C 4.533605 5.011587 5.381197 1.439743 1.439742 22 H 4.697464 5.367708 5.377888 2.083812 2.083814 23 H 5.517908 5.881961 6.405545 2.054454 2.054451 21 22 23 21 C 0.000000 22 H 1.099386 0.000000 23 H 1.098975 1.864511 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): 2.0281872 1.1668973 1.0586593 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 387.8800074052 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000820 0.000000 0.001003 Rot= 1.000000 0.000000 0.000157 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008324482 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=9.16D-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=9.96D-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=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.90D-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 -0.000105245 0.000052181 0.000077013 2 6 0.000132972 -0.000001937 0.000036385 3 6 0.000133200 0.000002157 0.000036464 4 6 -0.000105242 -0.000051612 0.000076803 5 1 -0.000051933 -0.000052895 -0.000091596 6 1 -0.000051880 0.000052805 -0.000091403 7 6 0.000049283 0.000006659 -0.000128751 8 1 -0.000007288 0.000000472 -0.000007752 9 6 0.000049535 -0.000006835 -0.000128700 10 1 -0.000007239 -0.000000512 -0.000007747 11 1 0.000016086 0.000010175 0.000003715 12 1 0.000016077 -0.000010185 0.000003674 13 6 0.000030024 -0.000020738 0.000179750 14 1 -0.000009839 0.000005675 0.000041669 15 1 0.000026800 0.000004945 0.000016025 16 6 0.000028986 0.000021005 0.000181320 17 1 -0.000010134 -0.000005618 0.000042251 18 1 0.000027085 -0.000005248 0.000016224 19 8 0.000303752 -0.000197024 -0.000396460 20 8 0.000303649 0.000196508 -0.000395548 21 6 -0.000458674 -0.000000018 0.000508306 22 1 -0.000121767 0.000000056 -0.000159334 23 1 -0.000188209 -0.000000013 0.000187693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508306 RMS 0.000141064 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 = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.087887640 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 = 0.24031 NET REACTION COORDINATE UP TO THIS POINT = 4.87064 # 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 -0.649264 0.670562 1.465675 2 6 0 -0.765442 1.302399 0.094354 3 6 0 -0.765534 -1.302352 0.094096 4 6 0 -0.649306 -0.670794 1.465542 5 1 0 -0.575790 1.309363 2.331136 6 1 0 -0.575874 -1.309772 2.330875 7 6 0 0.390677 0.779390 -0.801501 8 1 0 0.372266 1.233740 -1.809832 9 6 0 0.390609 -0.779244 -0.801672 10 1 0 0.372134 -1.233372 -1.810102 11 1 0 -0.748826 -2.408421 0.139736 12 1 0 -0.748660 2.408458 0.140214 13 6 0 -2.078455 -0.773143 -0.548310 14 1 0 -2.189176 -1.165163 -1.573063 15 1 0 -2.942958 -1.155774 0.022692 16 6 0 -2.078393 0.773408 -0.548170 17 1 0 -2.189064 1.165621 -1.572855 18 1 0 -2.942877 1.156005 0.022883 19 8 0 1.683337 1.152294 -0.276913 20 8 0 1.683250 -1.152375 -0.277203 21 6 0 2.285116 -0.000142 0.342873 22 1 0 2.064026 -0.000267 1.420132 23 1 0 3.349301 -0.000148 0.068829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514344 0.000000 3 C 2.405647 2.604751 0.000000 4 C 1.341355 2.405646 1.514344 0.000000 5 H 1.078187 2.244818 3.444039 2.162332 0.000000 6 H 2.162331 3.444038 2.244818 1.078187 2.619135 7 C 2.496679 1.553289 2.544123 2.885148 3.320895 8 H 3.477016 2.219238 3.369167 3.924147 4.248781 9 C 2.885158 2.544122 1.553289 2.496686 3.887248 10 H 3.924148 3.369150 2.219238 3.477021 4.951153 11 H 3.353828 3.711135 1.107136 2.187924 4.319038 12 H 2.187924 1.107136 3.711135 3.353827 2.457241 13 C 2.860595 2.538680 1.554512 2.471546 3.858243 14 H 3.869774 3.300934 2.196587 3.442197 4.895821 15 H 3.267834 3.284711 2.183520 2.752792 4.124233 16 C 2.471551 1.554513 2.538677 2.860602 3.291727 17 H 3.442199 2.196587 3.300917 3.869771 4.226637 18 H 2.752811 2.183521 3.284724 3.267863 3.309781 19 O 2.951221 2.481308 3.487105 3.435262 3.454019 20 O 3.435308 3.487129 2.481310 2.951254 4.238732 21 C 3.212649 3.326301 3.326275 3.212630 3.721932 22 H 2.795358 3.385338 3.385292 2.795324 3.084426 23 H 4.288305 4.316063 4.316045 4.288290 4.715845 6 7 8 9 10 6 H 0.000000 7 C 3.887235 0.000000 8 H 4.951148 1.106121 0.000000 9 C 3.320903 1.558634 2.251406 0.000000 10 H 4.248793 2.251406 2.467112 1.106121 0.000000 11 H 2.457240 3.513763 4.280537 2.199722 2.537550 12 H 4.319038 2.199723 2.537541 3.513763 4.280518 13 C 3.291721 2.927640 3.409553 2.482037 2.794516 14 H 4.226628 3.321481 3.517355 2.720160 2.573160 15 H 3.309761 3.941735 4.478686 3.454566 3.788798 16 C 3.858251 2.482040 2.794535 2.927621 3.409505 17 H 4.895821 2.720152 2.573171 3.321436 3.517270 18 H 4.124268 3.454567 3.788807 3.941728 4.478645 19 O 4.238674 1.444029 2.018757 2.382721 3.124312 20 O 3.454053 2.382719 3.124288 1.444027 2.018754 21 C 3.721901 2.346520 3.132985 2.346516 3.132995 22 H 3.084367 2.888531 3.849349 2.888519 3.849345 23 H 4.715821 3.180976 3.730226 3.180978 3.730248 11 12 13 14 15 11 H 0.000000 12 H 4.816879 0.000000 13 C 2.217083 3.516391 0.000000 14 H 2.560074 4.216773 1.102750 0.000000 15 H 2.529237 4.187184 1.104452 1.764853 0.000000 16 C 3.516390 2.217082 1.546551 2.195618 2.189771 17 H 4.216756 2.560080 2.195617 2.330785 2.915991 18 H 4.187201 2.529228 2.189771 2.915979 2.311779 19 O 4.332171 2.768854 4.234624 4.695420 5.178759 20 O 2.768841 4.332200 3.790481 4.083517 4.635920 21 C 3.878901 3.878946 4.520231 5.004735 5.363838 22 H 3.918003 3.918080 4.651048 5.329721 5.325216 23 H 4.753888 4.753921 5.517148 5.893030 6.397666 16 17 18 19 20 16 C 0.000000 17 H 1.102751 0.000000 18 H 1.104452 1.764854 0.000000 19 O 3.790481 4.083519 4.635919 0.000000 20 O 4.234622 4.695385 5.178777 2.304669 0.000000 21 C 4.520238 5.004728 5.363859 1.440271 1.440270 22 H 4.651067 5.329731 5.325256 2.086453 2.086453 23 H 5.517150 5.893015 6.397680 2.055018 2.055016 21 22 23 21 C 0.000000 22 H 1.099713 0.000000 23 H 1.098904 1.864928 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): 2.0267732 1.1684976 1.0611342 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 387.9874019004 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000698 0.000000 0.000952 Rot= 1.000000 0.000000 0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056270464 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=2.44D-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=1.93D-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=3.38D-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 0.000016298 0.000007963 -0.000003201 2 6 0.000014401 0.000001365 -0.000009746 3 6 0.000014345 -0.000001415 -0.000009799 4 6 0.000016236 -0.000008143 -0.000003250 5 1 0.000001812 -0.000000785 -0.000002517 6 1 0.000001795 0.000000775 -0.000002534 7 6 0.000032596 0.000007686 -0.000036157 8 1 -0.000004119 -0.000003688 -0.000000877 9 6 0.000032591 -0.000007710 -0.000036055 10 1 -0.000004086 0.000003659 -0.000000883 11 1 0.000000616 0.000000609 -0.000000575 12 1 0.000000634 -0.000000623 -0.000000563 13 6 -0.000000755 -0.000001519 0.000021950 14 1 -0.000000956 0.000000845 0.000005011 15 1 0.000003544 0.000000712 0.000001658 16 6 -0.000000803 0.000001734 0.000022184 17 1 -0.000000965 -0.000000847 0.000005167 18 1 0.000003662 -0.000000761 0.000001639 19 8 0.000126629 -0.000216239 0.000144644 20 8 0.000126506 0.000215880 0.000145101 21 6 -0.000051018 0.000000345 0.000036673 22 1 0.000056007 0.000000102 -0.000373320 23 1 -0.000384971 0.000000055 0.000095450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384971 RMS 0.000083270 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 = 0.000000812 at pt 21 Maximum DWI gradient std dev = 0.426759104 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 = 0.25109 NET REACTION COORDINATE UP TO THIS POINT = 5.12173 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000337 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 -0.639473 0.709457 1.445354 2 6 0 -1.040693 1.360594 0.299674 3 6 0 -1.040952 -1.360651 0.299520 4 6 0 -0.639551 -0.709745 1.445244 5 1 0 -0.165627 1.246600 2.261900 6 1 0 -0.165712 -1.247064 2.261680 7 6 0 0.597381 0.692774 -0.971304 8 1 0 0.242814 1.421375 -1.674742 9 6 0 0.597414 -0.692512 -0.971581 10 1 0 0.242496 -1.420939 -1.675012 11 1 0 -0.875757 -2.431171 0.184642 12 1 0 -0.875470 2.431145 0.185073 13 6 0 -2.118235 -0.771048 -0.578362 14 1 0 -2.052660 -1.157279 -1.612017 15 1 0 -3.094116 -1.135793 -0.189730 16 6 0 -2.118033 0.771292 -0.578359 17 1 0 -2.052194 1.157502 -1.612007 18 1 0 -3.093873 1.136303 -0.189886 19 8 0 1.711478 1.164642 -0.247159 20 8 0 1.711411 -1.164685 -0.247520 21 6 0 2.366973 -0.000129 0.324473 22 1 0 2.199911 -0.000296 1.409522 23 1 0 3.412531 -0.000103 -0.007823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377512 0.000000 3 C 2.399889 2.721245 0.000000 4 C 1.419202 2.399906 1.377492 0.000000 5 H 1.086186 2.151526 3.378592 2.172283 0.000000 6 H 2.172282 3.378600 2.151515 1.086187 2.493664 7 C 2.714833 2.178223 2.918164 3.055612 3.367864 8 H 3.319677 2.355717 3.644919 3.880020 3.961631 9 C 3.055647 2.918001 2.178612 2.715037 3.846789 10 H 3.879837 3.644569 2.355770 3.319609 4.773008 11 H 3.392458 3.797093 1.089265 2.146677 4.283140 12 H 2.146675 1.089271 3.797130 3.392474 2.494039 13 C 2.911024 2.544787 1.509586 2.507040 3.993829 14 H 3.850886 3.319386 2.172301 3.397648 4.934244 15 H 3.479040 3.269252 2.122595 2.979857 4.501371 16 C 2.507066 1.509596 2.544790 2.911074 3.479207 17 H 3.397644 2.172304 3.319284 3.850839 4.309783 18 H 2.979982 2.122622 3.269371 3.479259 3.820739 19 O 2.932364 2.812804 3.775160 3.450346 3.134584 20 O 3.450345 3.774988 2.813034 2.932481 3.954081 21 C 3.286123 3.669383 3.669549 3.286163 3.423743 22 H 2.926967 3.685824 3.685900 2.926967 2.806611 23 H 4.362789 4.666611 4.666804 4.362839 4.416913 6 7 8 9 10 6 H 0.000000 7 C 3.846747 0.000000 8 H 4.773141 1.073034 0.000000 9 C 3.368066 1.385286 2.255813 0.000000 10 H 3.961617 2.255866 2.842314 1.073027 0.000000 11 H 2.494066 3.642166 4.421608 2.555390 2.393610 12 H 4.283138 2.555079 2.393555 3.642042 4.421348 13 C 3.479192 3.109943 3.403427 2.745093 2.682918 14 H 4.309776 3.294833 3.452910 2.765693 2.311109 15 H 3.820647 4.193049 4.458639 3.799366 3.663379 16 C 3.993888 2.744821 2.682958 3.109823 3.403032 17 H 4.934187 2.765270 2.310979 3.294407 3.452236 18 H 4.501638 3.799038 3.663269 4.192996 4.458301 19 O 3.954041 1.410056 2.064189 2.283626 3.298773 20 O 3.134719 2.283655 3.298704 1.410036 2.064246 21 C 3.423757 2.300132 3.244932 2.300107 3.245003 22 H 2.806559 2.952420 3.919702 2.952425 3.919700 23 H 4.416942 3.055068 3.853093 3.055019 3.853234 11 12 13 14 15 11 H 0.000000 12 H 4.862316 0.000000 13 C 2.209510 3.518712 0.000000 14 H 2.497175 4.182355 1.105404 0.000000 15 H 2.596011 4.217335 1.111943 1.762950 0.000000 16 C 3.518691 2.209503 1.542339 2.189088 2.177324 17 H 4.182167 2.497267 2.189083 2.314781 2.892693 18 H 4.217485 2.595866 2.177331 2.892594 2.272096 19 O 4.450855 2.912585 4.303869 4.628487 5.328136 20 O 2.912764 4.450740 3.864013 4.003766 4.805961 21 C 4.055221 4.055116 4.639668 4.962071 5.601574 22 H 4.107215 4.107207 4.815820 5.343470 5.645678 23 H 4.933209 4.933064 5.613309 5.812126 6.607521 16 17 18 19 20 16 C 0.000000 17 H 1.105405 0.000000 18 H 1.111939 1.762944 0.000000 19 O 3.863881 4.003509 4.805776 0.000000 20 O 4.303732 4.628077 5.328098 2.329327 0.000000 21 C 4.639556 4.961764 5.601508 1.453661 1.453660 22 H 4.815772 5.343270 5.645717 2.083325 2.083319 23 H 5.613172 5.811770 6.607409 2.075450 2.075455 21 22 23 21 C 0.000000 22 H 1.097835 0.000000 23 H 1.097092 1.865292 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): 1.9491014 1.0783993 0.9917575 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 381.9774685962 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= 0.005470 0.000000 -0.004293 Rot= 1.000000 0.000001 -0.000502 0.000001 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710861669614E-02 A.U. after 18 cycles NFock= 17 Conv=0.50D-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=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-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 -0.000548346 0.002546863 -0.000939578 2 6 -0.008162791 0.003127840 0.007037710 3 6 -0.008159347 -0.003131702 0.007030077 4 6 -0.000546752 -0.002543842 -0.000939787 5 1 0.000527556 -0.000159431 -0.000256353 6 1 0.000528065 0.000159465 -0.000255816 7 6 0.007935604 -0.002541354 -0.007705433 8 1 -0.000604320 0.000106684 0.000967682 9 6 0.007912575 0.002536672 -0.007687414 10 1 -0.000594986 -0.000103982 0.000968324 11 1 -0.000201174 -0.000070353 0.000083992 12 1 -0.000199055 0.000070743 0.000082823 13 6 0.000331208 0.000036851 0.000156894 14 1 0.000264092 -0.000025975 0.000064218 15 1 -0.000121522 0.000067186 -0.000233530 16 6 0.000331074 -0.000038067 0.000156997 17 1 0.000262802 0.000026624 0.000064343 18 1 -0.000121199 -0.000067816 -0.000232140 19 8 0.000233576 0.000325547 0.000616747 20 8 0.000224358 -0.000326517 0.000607235 21 6 0.000647623 0.000004951 0.000361582 22 1 0.000015935 -0.000000330 0.000020101 23 1 0.000045024 -0.000000057 0.000031327 ------------------------------------------------------------------- Cartesian Forces: Max 0.008162791 RMS 0.002770610 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 = 0.000018991 at pt 19 Maximum DWI gradient std dev = 0.030132948 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.25779 # 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 -0.640534 0.713972 1.443401 2 6 0 -1.053960 1.365420 0.311733 3 6 0 -1.054211 -1.365479 0.311570 4 6 0 -0.640611 -0.714256 1.443290 5 1 0 -0.155185 1.244145 2.257775 6 1 0 -0.155267 -1.244606 2.257555 7 6 0 0.610598 0.687683 -0.983760 8 1 0 0.230336 1.427236 -1.660387 9 6 0 0.610598 -0.687425 -0.984007 10 1 0 0.230107 -1.426791 -1.660688 11 1 0 -0.880433 -2.433374 0.186851 12 1 0 -0.880119 2.433340 0.187267 13 6 0 -2.117863 -0.771001 -0.578073 14 1 0 -2.047436 -1.157563 -1.611085 15 1 0 -3.096944 -1.134527 -0.194704 16 6 0 -2.117663 0.771244 -0.578066 17 1 0 -2.046993 1.157796 -1.611066 18 1 0 -3.096700 1.135026 -0.194835 19 8 0 1.711884 1.165076 -0.246397 20 8 0 1.711811 -1.165117 -0.246764 21 6 0 2.368008 -0.000126 0.325044 22 1 0 2.200242 -0.000299 1.409949 23 1 0 3.413544 -0.000105 -0.007159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369664 0.000000 3 C 2.403390 2.730899 0.000000 4 C 1.428228 2.403400 1.369652 0.000000 5 H 1.086211 2.146994 3.377292 2.175859 0.000000 6 H 2.175857 3.377292 2.146991 1.086212 2.488751 7 C 2.730776 2.215488 2.943627 3.069451 3.376925 8 H 3.301615 2.354251 3.652113 3.870058 3.941338 9 C 3.069455 2.943445 2.215822 2.730937 3.850525 10 H 3.869916 3.651810 2.354364 3.301596 4.757805 11 H 3.397389 3.804805 1.089106 2.142783 4.282390 12 H 2.142779 1.089113 3.804837 3.397399 2.495340 13 C 2.911014 2.547143 1.508716 2.504277 3.994366 14 H 3.848624 3.324104 2.174012 3.391886 4.931217 15 H 3.483430 3.268026 2.117171 2.982152 4.508513 16 C 2.504300 1.508725 2.547149 2.911061 3.480942 17 H 3.391884 2.174024 3.324013 3.848582 4.307473 18 H 2.982256 2.117186 3.268139 3.483629 3.831411 19 O 2.931345 2.828699 3.790292 3.452704 3.124592 20 O 3.452703 3.790122 2.828914 2.931458 3.944989 21 C 3.288158 3.684394 3.684555 3.288198 3.413233 22 H 2.929388 3.696092 3.696162 2.929384 2.795619 23 H 4.364583 4.682408 4.682591 4.364629 4.406122 6 7 8 9 10 6 H 0.000000 7 C 3.850508 0.000000 8 H 4.757909 1.072083 0.000000 9 C 3.377088 1.375108 2.252528 0.000000 10 H 3.941362 2.252555 2.854027 1.072069 0.000000 11 H 2.495366 3.651643 4.421583 2.577289 2.379056 12 H 4.282381 2.576987 2.378903 3.651478 4.421329 13 C 3.480930 3.120392 3.393772 2.759759 2.667410 14 H 4.307465 3.296001 3.445557 2.771174 2.293937 15 H 3.831339 4.205821 4.447656 3.816906 3.647437 16 C 3.994420 2.759526 2.667367 3.120243 3.393442 17 H 4.931165 2.770796 2.293743 3.295578 3.444958 18 H 4.508757 3.816619 3.647245 4.205732 4.447389 19 O 3.944945 1.408700 2.064722 2.277862 3.303582 20 O 3.124726 2.277871 3.303542 1.408682 2.064728 21 C 3.413245 2.296636 3.247913 2.296624 3.247942 22 H 2.795561 2.954679 3.917314 2.954680 3.917285 23 H 4.406146 3.046851 3.860476 3.046825 3.860552 11 12 13 14 15 11 H 0.000000 12 H 4.866714 0.000000 13 C 2.209032 3.519312 0.000000 14 H 2.494426 4.182259 1.105217 0.000000 15 H 2.597212 4.217807 1.112530 1.762989 0.000000 16 C 3.519291 2.209031 1.542245 2.189145 2.176676 17 H 4.182089 2.494516 2.189145 2.315359 2.891924 18 H 4.217937 2.597085 2.176679 2.891831 2.269553 19 O 4.456080 2.918053 4.304110 4.624880 5.330635 20 O 2.918257 4.455937 3.864129 3.999171 4.809134 21 C 4.061054 4.060919 4.640356 4.958266 5.605596 22 H 4.111737 4.111712 4.815833 5.339352 5.649918 23 H 4.939299 4.939129 5.613972 5.808149 6.611244 16 17 18 19 20 16 C 0.000000 17 H 1.105218 0.000000 18 H 1.112527 1.762984 0.000000 19 O 3.864005 3.998941 4.808954 0.000000 20 O 4.303966 4.624484 5.330584 2.330193 0.000000 21 C 4.640244 4.957977 5.605521 1.454214 1.454223 22 H 4.815785 5.339168 5.649946 2.083284 2.083282 23 H 5.613837 5.807815 6.611128 2.076181 2.076188 21 22 23 21 C 0.000000 22 H 1.097799 0.000000 23 H 1.097044 1.865555 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): 1.9431916 1.0746794 0.9887031 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 381.7326332645 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.943261159284E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=7.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-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=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-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 -0.000814152 0.003501729 -0.001256434 2 6 -0.012850606 0.004903207 0.010919639 3 6 -0.012843038 -0.004902191 0.010913096 4 6 -0.000813828 -0.003500839 -0.001257966 5 1 0.000811865 -0.000217808 -0.000355444 6 1 0.000811934 0.000217809 -0.000355596 7 6 0.012484991 -0.003633680 -0.012141506 8 1 -0.000830802 0.000272467 0.001218951 9 6 0.012470296 0.003633834 -0.012127253 10 1 -0.000829934 -0.000273240 0.001216993 11 1 -0.000468197 -0.000197852 0.000241049 12 1 -0.000467563 0.000197531 0.000240657 13 6 0.000217232 0.000012213 0.000396277 14 1 0.000462406 -0.000024582 0.000099108 15 1 -0.000251241 0.000119021 -0.000451145 16 6 0.000215982 -0.000013199 0.000399389 17 1 0.000461920 0.000024865 0.000099567 18 1 -0.000251386 -0.000119404 -0.000450480 19 8 0.000651487 0.000535473 0.000984522 20 8 0.000650462 -0.000534853 0.000984272 21 6 0.001066063 -0.000000419 0.000591009 22 1 0.000032109 0.000000060 0.000033604 23 1 0.000084001 -0.000000138 0.000057692 ------------------------------------------------------------------- Cartesian Forces: Max 0.012850606 RMS 0.004325256 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 = 0.000015872 at pt 45 Maximum DWI gradient std dev = 0.018952646 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51555 # 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 -0.641420 0.717632 1.442067 2 6 0 -1.067623 1.370563 0.323407 3 6 0 -1.067866 -1.370621 0.323237 4 6 0 -0.641497 -0.717916 1.441955 5 1 0 -0.144950 1.241730 2.253756 6 1 0 -0.145032 -1.242190 2.253534 7 6 0 0.623969 0.683724 -0.996648 8 1 0 0.220010 1.432408 -1.647754 9 6 0 0.623955 -0.683466 -0.996883 10 1 0 0.219792 -1.431960 -1.648066 11 1 0 -0.887395 -2.436319 0.190701 12 1 0 -0.887075 2.436283 0.191114 13 6 0 -2.117810 -0.771005 -0.577574 14 1 0 -2.041284 -1.157754 -1.609961 15 1 0 -3.100643 -1.133018 -0.200940 16 6 0 -2.117611 0.771246 -0.577564 17 1 0 -2.040845 1.157989 -1.609936 18 1 0 -3.100400 1.133513 -0.201064 19 8 0 1.712535 1.165514 -0.245603 20 8 0 1.712462 -1.165555 -0.245970 21 6 0 2.369164 -0.000126 0.325680 22 1 0 2.200687 -0.000298 1.410424 23 1 0 3.414710 -0.000106 -0.006384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363586 0.000000 3 C 2.407165 2.741185 0.000000 4 C 1.435549 2.407173 1.363578 0.000000 5 H 1.086278 2.143402 3.376841 2.178484 0.000000 6 H 2.178482 3.376840 2.143400 1.086279 2.483920 7 C 2.747670 2.252949 2.970645 3.084279 3.386404 8 H 3.286330 2.355271 3.660656 3.861656 3.923179 9 C 3.084271 2.970461 2.253255 2.747814 3.855418 10 H 3.861523 3.660366 2.355389 3.286321 4.744035 11 H 3.402033 3.813455 1.088966 2.139862 4.281993 12 H 2.139858 1.088971 3.813484 3.402041 2.496438 13 C 2.911137 2.549701 1.507774 2.502162 3.994960 14 H 3.845981 3.328410 2.174881 3.386303 4.927668 15 H 3.488862 3.267419 2.112676 2.986438 4.516756 16 C 2.502184 1.507781 2.549707 2.911181 3.482689 17 H 3.386300 2.174894 3.328320 3.845937 4.304596 18 H 2.986540 2.112687 3.267534 3.489056 3.843506 19 O 2.930859 2.845189 3.806073 3.454943 3.114941 20 O 3.454942 3.805911 2.845395 2.930971 3.936195 21 C 3.290154 3.700041 3.700194 3.290193 3.403006 22 H 2.931553 3.707117 3.707182 2.931549 2.784934 23 H 4.366389 4.698810 4.698984 4.366434 4.395631 6 7 8 9 10 6 H 0.000000 7 C 3.855410 0.000000 8 H 4.744131 1.071284 0.000000 9 C 3.386550 1.367189 2.250272 0.000000 10 H 3.923212 2.250294 2.864368 1.071275 0.000000 11 H 2.496462 3.664517 4.424173 2.601351 2.369739 12 H 4.281982 2.601056 2.369565 3.664339 4.423917 13 C 3.482677 3.131965 3.386106 2.775024 2.654655 14 H 4.304590 3.297084 3.438578 2.775664 2.277961 15 H 3.843436 4.219767 4.438628 3.835134 3.634395 16 C 3.995011 2.774806 2.654603 3.131805 3.385786 17 H 4.927613 2.775298 2.277762 3.296657 3.437989 18 H 4.516993 3.834865 3.634195 4.219664 4.438371 19 O 3.936151 1.407539 2.065161 2.273358 3.307878 20 O 3.115073 2.273360 3.307842 1.407525 2.065165 21 C 3.403017 2.293885 3.250455 2.293879 3.250480 22 H 2.784875 2.957688 3.915122 2.957690 3.915094 23 H 4.395653 3.039158 3.866820 3.039141 3.866888 11 12 13 14 15 11 H 0.000000 12 H 4.872602 0.000000 13 C 2.208492 3.520268 0.000000 14 H 2.491700 4.182483 1.105103 0.000000 15 H 2.598161 4.218234 1.113045 1.763007 0.000000 16 C 3.520246 2.208491 1.542251 2.189226 2.175872 17 H 4.182318 2.491786 2.189227 2.315743 2.890875 18 H 4.218361 2.598042 2.175875 2.890782 2.266531 19 O 4.463541 2.926354 4.304864 4.620628 5.334035 20 O 2.926565 4.463392 3.864791 3.993888 4.813426 21 C 4.069205 4.069065 4.641450 4.953671 5.610665 22 H 4.118030 4.118000 4.816175 5.334487 5.655409 23 H 4.947937 4.947763 5.615097 5.803402 6.615978 16 17 18 19 20 16 C 0.000000 17 H 1.105104 0.000000 18 H 1.113043 1.763002 0.000000 19 O 3.864669 3.993660 4.813248 0.000000 20 O 4.304720 4.620235 5.333983 2.331069 0.000000 21 C 4.641338 4.953384 5.610591 1.454732 1.454739 22 H 4.816127 5.334304 5.655435 2.083228 2.083226 23 H 5.614963 5.803072 6.615864 2.076848 2.076854 21 22 23 21 C 0.000000 22 H 1.097749 0.000000 23 H 1.097011 1.865797 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): 1.9364979 1.0705300 0.9853548 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 381.4398830397 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000086 0.000000 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124576498349E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-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 -0.000802401 0.003333577 -0.000937372 2 6 -0.015281547 0.005902431 0.012426177 3 6 -0.015272908 -0.005900867 0.012418651 4 6 -0.000801988 -0.003332773 -0.000938888 5 1 0.000915955 -0.000235092 -0.000388743 6 1 0.000915985 0.000235023 -0.000388902 7 6 0.014694734 -0.003235176 -0.014507502 8 1 -0.000759543 0.000307647 0.001162645 9 6 0.014681049 0.003235296 -0.014495150 10 1 -0.000758710 -0.000307569 0.001161779 11 1 -0.000777129 -0.000312071 0.000450022 12 1 -0.000776728 0.000311899 0.000449759 13 6 -0.000157631 -0.000043634 0.000696968 14 1 0.000623304 -0.000012432 0.000129259 15 1 -0.000375500 0.000156425 -0.000650118 16 6 -0.000159202 0.000042688 0.000700298 17 1 0.000623021 0.000012653 0.000129803 18 1 -0.000375696 -0.000156797 -0.000649695 19 8 0.001160338 0.000629884 0.001177279 20 8 0.001159778 -0.000630193 0.001178273 21 6 0.001362174 -0.000000863 0.000753059 22 1 0.000048541 0.000000105 0.000044273 23 1 0.000114104 -0.000000160 0.000078123 ------------------------------------------------------------------- Cartesian Forces: Max 0.015281547 RMS 0.005054756 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 = 0.000010547 at pt 45 Maximum DWI gradient std dev = 0.010362109 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.77333 # 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 -0.642148 0.720524 1.441272 2 6 0 -1.081566 1.375876 0.334726 3 6 0 -1.081800 -1.375932 0.334549 4 6 0 -0.642224 -0.720808 1.441158 5 1 0 -0.135147 1.239438 2.249910 6 1 0 -0.135229 -1.239899 2.249686 7 6 0 0.637431 0.680808 -1.009875 8 1 0 0.212335 1.436813 -1.637488 9 6 0 0.637406 -0.680550 -1.010099 10 1 0 0.212124 -1.436363 -1.637807 11 1 0 -0.896995 -2.440038 0.196471 12 1 0 -0.896672 2.440001 0.196881 13 6 0 -2.118145 -0.771059 -0.576851 14 1 0 -2.034155 -1.157781 -1.608633 15 1 0 -3.105236 -1.131359 -0.208537 16 6 0 -2.117948 0.771299 -0.576838 17 1 0 -2.033718 1.158018 -1.608602 18 1 0 -3.104995 1.131850 -0.208658 19 8 0 1.713467 1.165946 -0.244801 20 8 0 1.713393 -1.165987 -0.245168 21 6 0 2.370442 -0.000127 0.326381 22 1 0 2.201251 -0.000297 1.410951 23 1 0 3.416046 -0.000108 -0.005470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359050 0.000000 3 C 2.411071 2.751808 0.000000 4 C 1.441332 2.411077 1.359044 0.000000 5 H 1.086378 2.140620 3.377117 2.180314 0.000000 6 H 2.180312 3.377115 2.140620 1.086378 2.479337 7 C 2.765325 2.290419 2.998902 3.099937 3.396342 8 H 3.274443 2.359560 3.670866 3.855342 3.907885 9 C 3.099918 2.998718 2.290700 2.765454 3.861457 10 H 3.855214 3.670587 2.359678 3.274440 4.732320 11 H 3.406410 3.822876 1.088824 2.137734 4.282005 12 H 2.137730 1.088829 3.822901 3.406417 2.497238 13 C 2.911393 2.552410 1.506829 2.500646 3.995617 14 H 3.842868 3.332190 2.174977 3.380776 4.923540 15 H 3.495446 3.267507 2.109277 2.992737 4.526153 16 C 2.500666 1.506834 2.552417 2.911435 3.484416 17 H 3.380770 2.174990 3.332100 3.842822 4.301084 18 H 2.992837 2.109285 3.267624 3.495637 3.856959 19 O 2.930899 2.862190 3.822344 3.457106 3.105859 20 O 3.457106 3.822191 2.862387 2.931009 3.927923 21 C 3.292115 3.716155 3.716300 3.292152 3.393296 22 H 2.933500 3.718736 3.718795 2.933496 2.774806 23 H 4.368217 4.715674 4.715838 4.368261 4.385680 6 7 8 9 10 6 H 0.000000 7 C 3.861458 0.000000 8 H 4.732411 1.070583 0.000000 9 C 3.396474 1.361359 2.248895 0.000000 10 H 3.907921 2.248911 2.873177 1.070577 0.000000 11 H 2.497261 3.680953 4.429898 2.627926 2.366872 12 H 4.281994 2.627639 2.366683 3.680765 4.429639 13 C 3.484405 3.144619 3.380945 2.790871 2.645452 14 H 4.301080 3.297923 3.432123 2.779070 2.263677 15 H 3.856888 4.234814 4.432120 3.853972 3.625013 16 C 3.995664 2.790667 2.645394 3.144449 3.380631 17 H 4.923481 2.778712 2.263474 3.297491 3.431542 18 H 4.526385 3.853718 3.624809 4.234698 4.431870 19 O 3.927879 1.406609 2.065513 2.270052 3.311572 20 O 3.105988 2.270050 3.311541 1.406598 2.065516 21 C 3.393305 2.291851 3.252538 2.291848 3.252559 22 H 2.774748 2.961390 3.913317 2.961391 3.913289 23 H 4.385700 3.032026 3.871950 3.032017 3.872011 11 12 13 14 15 11 H 0.000000 12 H 4.880039 0.000000 13 C 2.207878 3.521585 0.000000 14 H 2.489119 4.183035 1.105072 0.000000 15 H 2.598653 4.218617 1.113472 1.763004 0.000000 16 C 3.521565 2.207877 1.542358 2.189286 2.174969 17 H 4.182874 2.489201 2.189287 2.315799 2.889564 18 H 4.218741 2.598541 2.174971 2.889470 2.263208 19 O 4.473517 2.937877 4.306216 4.615671 5.338429 20 O 2.938091 4.473365 3.866093 3.987885 4.818893 21 C 4.079974 4.079831 4.643014 4.948223 5.616838 22 H 4.126309 4.126275 4.816909 5.328820 5.662229 23 H 4.959472 4.959296 5.616771 5.797848 6.621789 16 17 18 19 20 16 C 0.000000 17 H 1.105072 0.000000 18 H 1.113470 1.762999 0.000000 19 O 3.865972 3.987658 4.818719 0.000000 20 O 4.306073 4.615279 5.338376 2.331933 0.000000 21 C 4.642903 4.947938 5.616765 1.455195 1.455201 22 H 4.816860 5.328636 5.662255 2.083163 2.083162 23 H 5.616639 5.797519 6.621677 2.077436 2.077440 21 22 23 21 C 0.000000 22 H 1.097687 0.000000 23 H 1.097002 1.866005 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): 1.9291584 1.0659582 0.9817268 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 381.1006396236 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000091 0.000000 0.000151 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157716375485E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-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=6.99D-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=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.84D-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 -0.000712887 0.002770390 -0.000527894 2 6 -0.016174718 0.006190664 0.012703212 3 6 -0.016165977 -0.006188779 0.012695724 4 6 -0.000712377 -0.002769770 -0.000529563 5 1 0.000907684 -0.000227030 -0.000383519 6 1 0.000907678 0.000226931 -0.000383678 7 6 0.015444176 -0.002473351 -0.015421494 8 1 -0.000543544 0.000282178 0.000937090 9 6 0.015432311 0.002474191 -0.015410489 10 1 -0.000543007 -0.000282119 0.000936448 11 1 -0.001065761 -0.000401181 0.000656945 12 1 -0.001065574 0.000401076 0.000656814 13 6 -0.000635730 -0.000099158 0.000974948 14 1 0.000739650 0.000006838 0.000155605 15 1 -0.000468945 0.000171244 -0.000806979 16 6 -0.000637574 0.000098267 0.000978357 17 1 0.000739501 -0.000006658 0.000156183 18 1 -0.000469188 -0.000171601 -0.000806729 19 8 0.001639007 0.000633194 0.001209609 20 8 0.001638489 -0.000634237 0.001211394 21 6 0.001549593 -0.000001030 0.000850069 22 1 0.000060675 0.000000119 0.000051272 23 1 0.000136519 -0.000000176 0.000096678 ------------------------------------------------------------------- Cartesian Forces: Max 0.016174718 RMS 0.005287713 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 = 0.000006424 at pt 34 Maximum DWI gradient std dev = 0.007218668 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03112 # 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 -0.642764 0.722787 1.440869 2 6 0 -1.095649 1.381162 0.345761 3 6 0 -1.095876 -1.381217 0.345578 4 6 0 -0.642839 -0.723069 1.440754 5 1 0 -0.125951 1.237310 2.246264 6 1 0 -0.126033 -1.237773 2.246038 7 6 0 0.650926 0.678698 -1.023288 8 1 0 0.207449 1.440444 -1.629861 9 6 0 0.650892 -0.678439 -1.023504 10 1 0 0.207243 -1.439992 -1.630185 11 1 0 -0.909229 -2.444431 0.204173 12 1 0 -0.908905 2.444393 0.204582 13 6 0 -2.118894 -0.771152 -0.575913 14 1 0 -2.026120 -1.157612 -1.607084 15 1 0 -3.110589 -1.129692 -0.217390 16 6 0 -2.118699 0.771392 -0.575897 17 1 0 -2.025685 1.157851 -1.607048 18 1 0 -3.110351 1.130179 -0.217509 19 8 0 1.714674 1.166350 -0.244032 20 8 0 1.714600 -1.166392 -0.244397 21 6 0 2.371831 -0.000128 0.327137 22 1 0 2.201901 -0.000296 1.411520 23 1 0 3.417557 -0.000110 -0.004380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355664 0.000000 3 C 2.414913 2.762379 0.000000 4 C 1.445856 2.414919 1.355659 0.000000 5 H 1.086504 2.138438 3.377876 2.181538 0.000000 6 H 2.181536 3.377873 2.138439 1.086504 2.475083 7 C 2.783460 2.327720 3.027930 3.116133 3.406693 8 H 3.266080 2.367417 3.682769 3.851293 3.895737 9 C 3.116105 3.027746 2.327978 2.783576 3.868457 10 H 3.851168 3.682500 2.367533 3.266081 4.722904 11 H 3.410526 3.832748 1.088694 2.136160 4.282391 12 H 2.136156 1.088698 3.832770 3.410531 2.497705 13 C 2.911739 2.555185 1.505952 2.499599 3.996302 14 H 3.839218 3.335380 2.174452 3.375146 4.918799 15 H 3.503093 3.268258 2.106956 3.000762 4.536557 16 C 2.499619 1.505956 2.555192 2.911779 3.486075 17 H 3.375137 2.174465 3.335290 3.839169 4.296895 18 H 3.000862 2.106962 3.268377 3.503281 3.871472 19 O 2.931409 2.879569 3.838871 3.459231 3.097501 20 O 3.459232 3.838726 2.879757 2.931517 3.920307 21 C 3.294054 3.732523 3.732659 3.294089 3.384260 22 H 2.935273 3.730698 3.730753 2.935269 2.765386 23 H 4.370072 4.732815 4.732970 4.370114 4.376420 6 7 8 9 10 6 H 0.000000 7 C 3.868465 0.000000 8 H 4.722992 1.069982 0.000000 9 C 3.406812 1.357137 2.248105 0.000000 10 H 3.895776 2.248116 2.880437 1.069976 0.000000 11 H 2.497725 3.700632 4.438795 2.657046 2.370712 12 H 4.282379 2.656768 2.370515 3.700437 4.438536 13 C 3.486064 3.158182 3.378437 2.807249 2.640029 14 H 4.296895 3.298398 3.426258 2.781468 2.251263 15 H 3.871399 4.250734 4.428324 3.873266 3.619432 16 C 3.996346 2.807058 2.639968 3.158004 3.378128 17 H 4.918736 2.781116 2.251058 3.297961 3.425681 18 H 4.536785 3.873025 3.619227 4.250609 4.428077 19 O 3.920263 1.405918 2.065763 2.267698 3.314632 20 O 3.097627 2.267693 3.314606 1.405909 2.065766 21 C 3.384268 2.290408 3.254173 2.290408 3.254191 22 H 2.765330 2.965611 3.911978 2.965611 3.911950 23 H 4.376439 3.025426 3.875846 3.025422 3.875902 11 12 13 14 15 11 H 0.000000 12 H 4.888823 0.000000 13 C 2.207189 3.523205 0.000000 14 H 2.486765 4.183867 1.105112 0.000000 15 H 2.598507 4.218952 1.113799 1.762981 0.000000 16 C 3.523186 2.207188 1.542544 2.189286 2.174050 17 H 4.183710 2.486843 2.189288 2.315463 2.888082 18 H 4.219075 2.598400 2.174052 2.887987 2.259871 19 O 4.485922 2.952595 4.308167 4.610017 5.343752 20 O 2.952809 4.485769 3.868048 3.981204 4.825405 21 C 4.093299 4.093157 4.645061 4.941959 5.623999 22 H 4.136498 4.136461 4.818027 5.322361 5.670224 23 H 4.973859 4.973684 5.619025 5.791554 6.628576 16 17 18 19 20 16 C 0.000000 17 H 1.105112 0.000000 18 H 1.113798 1.762976 0.000000 19 O 3.867929 3.980976 4.825234 0.000000 20 O 4.308025 4.609626 5.343699 2.332742 0.000000 21 C 4.644952 4.941673 5.623928 1.455597 1.455601 22 H 4.817978 5.322174 5.670250 2.083100 2.083100 23 H 5.618894 5.791226 6.628466 2.077949 2.077952 21 22 23 21 C 0.000000 22 H 1.097617 0.000000 23 H 1.097017 1.866170 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): 1.9214308 1.0610206 0.9778725 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 380.7238899695 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000095 0.000000 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191377406144E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=6.60D-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=7.88D-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=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-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 -0.000620577 0.002158351 -0.000195823 2 6 -0.016121961 0.005980959 0.012355254 3 6 -0.016113683 -0.005979035 0.012348226 4 6 -0.000619946 -0.002157855 -0.000197542 5 1 0.000835426 -0.000205198 -0.000356803 6 1 0.000835402 0.000205089 -0.000356957 7 6 0.015347046 -0.001756525 -0.015397984 8 1 -0.000283103 0.000231954 0.000647826 9 6 0.015337080 0.001757885 -0.015388393 10 1 -0.000282726 -0.000231892 0.000647350 11 1 -0.001303705 -0.000457340 0.000833665 12 1 -0.001303692 0.000457284 0.000833644 13 6 -0.001110717 -0.000137655 0.001196373 14 1 0.000813615 0.000028414 0.000178555 15 1 -0.000525301 0.000164199 -0.000913941 16 6 -0.001112744 0.000136837 0.001199745 17 1 0.000813543 -0.000028271 0.000179146 18 1 -0.000525558 -0.000164542 -0.000913803 19 8 0.002034756 0.000570111 0.001115288 20 8 0.002034034 -0.000571648 0.001117571 21 6 0.001654179 -0.000001053 0.000899283 22 1 0.000066170 0.000000119 0.000054897 23 1 0.000152463 -0.000000186 0.000114423 ------------------------------------------------------------------- Cartesian Forces: Max 0.016121961 RMS 0.005232731 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 = 0.000003881 at pt 34 Maximum DWI gradient std dev = 0.005228752 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.28893 # 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 -0.643308 0.724550 1.440740 2 6 0 -1.109778 1.386264 0.356569 3 6 0 -1.109998 -1.386318 0.356379 4 6 0 -0.643383 -0.724833 1.440623 5 1 0 -0.117498 1.235377 2.242850 6 1 0 -0.117581 -1.235840 2.242623 7 6 0 0.664424 0.677179 -1.036753 8 1 0 0.205308 1.443343 -1.624951 9 6 0 0.664381 -0.676919 -1.036960 10 1 0 0.205107 -1.442889 -1.625279 11 1 0 -0.923982 -2.449359 0.213725 12 1 0 -0.923658 2.449320 0.214135 13 6 0 -2.120059 -0.771271 -0.574780 14 1 0 -2.017285 -1.157233 -1.605297 15 1 0 -3.116537 -1.128157 -0.227333 16 6 0 -2.119865 0.771510 -0.574761 17 1 0 -2.016849 1.157473 -1.605254 18 1 0 -3.116302 1.128641 -0.227451 19 8 0 1.716146 1.166707 -0.243338 20 8 0 1.716071 -1.166750 -0.243702 21 6 0 2.373324 -0.000129 0.327944 22 1 0 2.202588 -0.000294 1.412124 23 1 0 3.419243 -0.000112 -0.003076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353103 0.000000 3 C 2.418554 2.772582 0.000000 4 C 1.449383 2.418559 1.353099 0.000000 5 H 1.086646 2.136690 3.378921 2.182325 0.000000 6 H 2.182324 3.378918 2.136691 1.086646 2.471217 7 C 2.801853 2.364728 3.057353 3.132633 3.417423 8 H 3.261177 2.378893 3.696306 3.849546 3.886816 9 C 3.132598 3.057170 2.364966 2.801957 3.876257 10 H 3.849425 3.696045 2.379006 3.261180 4.715888 11 H 3.414387 3.842776 1.088581 2.134948 4.283111 12 H 2.134944 1.088584 3.842795 3.414392 2.497847 13 C 2.912146 2.557936 1.505179 2.498915 3.996989 14 H 3.835004 3.337943 2.173435 3.369303 4.913451 15 H 3.511673 3.269608 2.105603 3.010189 4.547782 16 C 2.498934 1.505182 2.557943 2.912184 3.487632 17 H 3.369290 2.173447 3.337852 3.834951 4.292028 18 H 3.010290 2.105608 3.269729 3.511860 3.886721 19 O 2.932345 2.897230 3.855475 3.461362 3.090000 20 O 3.461363 3.855338 2.897409 2.932451 3.913455 21 C 3.295990 3.748987 3.749115 3.296024 3.376024 22 H 2.936894 3.742795 3.742845 2.936890 2.756772 23 H 4.371964 4.750096 4.750242 4.372004 4.367969 6 7 8 9 10 6 H 0.000000 7 C 3.876271 0.000000 8 H 4.715974 1.069472 0.000000 9 C 3.417532 1.354098 2.247663 0.000000 10 H 3.886857 2.247671 2.886231 1.069468 0.000000 11 H 2.497866 3.723167 4.450747 2.688616 2.381126 12 H 4.283098 2.688347 2.380923 3.722967 4.450488 13 C 3.487621 3.172502 3.378565 2.824114 2.638373 14 H 4.292032 3.298465 3.421008 2.782991 2.240764 15 H 3.886645 4.267325 4.427256 3.892872 3.617544 16 C 3.997030 2.823933 2.638312 3.172318 3.378260 17 H 4.913382 2.782643 2.240557 3.298022 3.420434 18 H 4.548006 3.892644 3.617339 4.267191 4.427013 19 O 3.913411 1.405441 2.065917 2.266054 3.317075 20 O 3.090123 2.266047 3.317053 1.405434 2.065919 21 C 3.376031 2.289429 3.255411 2.289431 3.255426 22 H 2.756717 2.970171 3.911143 2.970171 3.911116 23 H 4.367987 3.019311 3.878584 3.019312 3.878636 11 12 13 14 15 11 H 0.000000 12 H 4.898679 0.000000 13 C 2.206427 3.525049 0.000000 14 H 2.484702 4.184922 1.105212 0.000000 15 H 2.597577 4.219236 1.114027 1.762948 0.000000 16 C 3.525031 2.206426 1.542781 2.189195 2.173199 17 H 4.184768 2.484776 2.189197 2.314706 2.886535 18 H 4.219358 2.597476 2.173201 2.886436 2.256797 19 O 4.500568 2.970344 4.310693 4.603708 5.349904 20 O 2.970557 4.500416 3.870647 3.973912 4.832790 21 C 4.109014 4.108874 4.647586 4.934952 5.631993 22 H 4.148435 4.148398 4.819488 5.315135 5.679171 23 H 4.990933 4.990760 5.621868 5.784624 6.636203 16 17 18 19 20 16 C 0.000000 17 H 1.105212 0.000000 18 H 1.114026 1.762943 0.000000 19 O 3.870530 3.973683 4.832624 0.000000 20 O 4.310552 4.603318 5.349852 2.333457 0.000000 21 C 4.647478 4.934665 5.631925 1.455937 1.455941 22 H 4.819439 5.314946 5.679198 2.083044 2.083044 23 H 5.621738 5.784296 6.636096 2.078396 2.078398 21 22 23 21 C 0.000000 22 H 1.097541 0.000000 23 H 1.097051 1.866290 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): 1.9135325 1.0557712 0.9738396 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 380.3183377166 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000100 0.000000 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224235499709E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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=6.26D-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=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-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 -0.000550650 0.001628569 0.000030321 2 6 -0.015521931 0.005467563 0.011696252 3 6 -0.015514387 -0.005465774 0.011689895 4 6 -0.000549906 -0.001628148 0.000028625 5 1 0.000731586 -0.000176825 -0.000318700 6 1 0.000731561 0.000176720 -0.000318845 7 6 0.014780634 -0.001204405 -0.014794827 8 1 -0.000035597 0.000177822 0.000359574 9 6 0.014772536 0.001206108 -0.014786701 10 1 -0.000035333 -0.000177759 0.000359225 11 1 -0.001478095 -0.000480994 0.000966728 12 1 -0.001478218 0.000480980 0.000966791 13 6 -0.001524268 -0.000154210 0.001350235 14 1 0.000849531 0.000048647 0.000198204 15 1 -0.000547235 0.000141296 -0.000972221 16 6 -0.001526380 0.000153468 0.001353497 17 1 0.000849495 -0.000048534 0.000198794 18 1 -0.000547479 -0.000141622 -0.000972147 19 8 0.002335348 0.000466759 0.000929805 20 8 0.002334329 -0.000468578 0.000932429 21 6 0.001697263 -0.000001005 0.000915647 22 1 0.000064076 0.000000111 0.000055729 23 1 0.000163122 -0.000000189 0.000131688 ------------------------------------------------------------------- Cartesian Forces: Max 0.015521931 RMS 0.005015215 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 = 0.000002341 at pt 34 Maximum DWI gradient std dev = 0.003920374 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54674 # 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 -0.643817 0.725927 1.440801 2 6 0 -1.123894 1.391068 0.367185 3 6 0 -1.124107 -1.391120 0.366990 4 6 0 -0.643891 -0.726209 1.440682 5 1 0 -0.109876 1.233658 2.239699 6 1 0 -0.109959 -1.234123 2.239470 7 6 0 0.677912 0.676083 -1.050157 8 1 0 0.205736 1.445589 -1.622670 9 6 0 0.677863 -0.675821 -1.050358 10 1 0 0.205537 -1.445134 -1.623001 11 1 0 -0.941048 -2.454663 0.224969 12 1 0 -0.940726 2.454624 0.225380 13 6 0 -2.121626 -0.771400 -0.573475 14 1 0 -2.007783 -1.156646 -1.603255 15 1 0 -3.122910 -1.126861 -0.238166 16 6 0 -2.121434 0.771638 -0.573453 17 1 0 -2.007348 1.156887 -1.603206 18 1 0 -3.122678 1.127342 -0.238283 19 8 0 1.717872 1.167002 -0.242762 20 8 0 1.717796 -1.167046 -0.243124 21 6 0 2.374911 -0.000130 0.328797 22 1 0 2.203246 -0.000293 1.412750 23 1 0 3.421105 -0.000114 -0.001517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351124 0.000000 3 C 2.421908 2.782188 0.000000 4 C 1.452136 2.421913 1.351121 0.000000 5 H 1.086794 2.135256 3.380113 2.182815 0.000000 6 H 2.182814 3.380110 2.135258 1.086794 2.467782 7 C 2.820341 2.401368 3.086893 3.149264 3.428506 8 H 3.259525 2.393828 3.711353 3.850026 3.881033 9 C 3.149223 3.086711 2.401587 2.820434 3.884729 10 H 3.849907 3.711100 2.393937 3.259529 4.711248 11 H 3.418004 3.852701 1.088487 2.133967 4.284122 12 H 2.133963 1.088490 3.852717 3.418007 2.497709 13 C 2.912596 2.560582 1.504517 2.498514 3.997667 14 H 3.830243 3.339871 2.172033 3.363188 4.907535 15 H 3.521031 3.271465 2.105056 3.020693 4.559631 16 C 2.498532 1.504520 2.560589 2.912632 3.489076 17 H 3.363171 2.172043 3.339779 3.830186 4.286515 18 H 3.020796 2.105061 3.271588 3.521216 3.902393 19 O 2.933684 2.915111 3.872031 3.463546 3.083459 20 O 3.463548 3.871902 2.915281 2.933787 3.907451 21 C 3.297943 3.765440 3.765559 3.297975 3.368671 22 H 2.938358 3.754857 3.754903 2.938354 2.749002 23 H 4.373900 4.767425 4.767562 4.373939 4.360398 6 7 8 9 10 6 H 0.000000 7 C 3.884749 0.000000 8 H 4.711331 1.069046 0.000000 9 C 3.428605 1.351904 2.247404 0.000000 10 H 3.881075 2.247409 2.890722 1.069043 0.000000 11 H 2.497727 3.748140 4.465518 2.722427 2.397666 12 H 4.284109 2.722167 2.397460 3.747936 4.465259 13 C 3.489065 3.187451 3.381192 2.841424 2.640286 14 H 4.286523 3.298146 3.416382 2.783807 2.232129 15 H 3.902314 4.284412 4.428796 3.912667 3.619064 16 C 3.997705 2.841253 2.640225 3.187262 3.380891 17 H 4.907461 2.783461 2.231920 3.297699 3.415811 18 H 4.559852 3.912449 3.618860 4.284270 4.428554 19 O 3.907409 1.405135 2.065989 2.264912 3.318955 20 O 3.083579 2.264903 3.318936 1.405130 2.065992 21 C 3.368677 2.288795 3.256324 2.288798 3.256337 22 H 2.748949 2.974902 3.910805 2.974901 3.910779 23 H 4.360414 3.013635 3.880308 3.013640 3.880357 11 12 13 14 15 11 H 0.000000 12 H 4.909288 0.000000 13 C 2.205596 3.527028 0.000000 14 H 2.482978 4.186142 1.105360 0.000000 15 H 2.595780 4.219460 1.114161 1.762914 0.000000 16 C 3.527012 2.205595 1.543038 2.188992 2.172481 17 H 4.185990 2.483048 2.188994 2.313533 2.885017 18 H 4.219582 2.595684 2.172482 2.884916 2.254203 19 O 4.517199 2.990865 4.313759 4.596823 5.356771 20 O 2.991074 4.517049 3.873865 3.966108 4.840876 21 C 4.126875 4.126737 4.650569 4.927308 5.640656 22 H 4.161892 4.161854 4.821226 5.307185 5.688815 23 H 5.010438 5.010269 5.625290 5.777193 6.644524 16 17 18 19 20 16 C 0.000000 17 H 1.105361 0.000000 18 H 1.114160 1.762909 0.000000 19 O 3.873750 3.965876 4.840714 0.000000 20 O 4.313619 4.596432 5.356718 2.334048 0.000000 21 C 4.650462 4.927019 5.640590 1.456220 1.456223 22 H 4.821177 5.306992 5.688843 2.083000 2.083001 23 H 5.625163 5.776865 6.644419 2.078789 2.078789 21 22 23 21 C 0.000000 22 H 1.097463 0.000000 23 H 1.097101 1.866369 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): 1.9056323 1.0502579 0.9696671 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 379.8915808226 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000106 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255564813423E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=5.96D-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=6.43D-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=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-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 -0.000507403 0.001209447 0.000172044 2 6 -0.014630265 0.004802355 0.010889253 3 6 -0.014623559 -0.004800787 0.010883645 4 6 -0.000506571 -0.001209065 0.000170423 5 1 0.000617168 -0.000146492 -0.000275708 6 1 0.000617153 0.000146399 -0.000275842 7 6 0.013967184 -0.000813491 -0.013856698 8 1 0.000172179 0.000129870 0.000107163 9 6 0.013960783 0.000815369 -0.013850004 10 1 0.000172367 -0.000129799 0.000106907 11 1 -0.001587548 -0.000476235 0.001052989 12 1 -0.001587771 0.000476254 0.001053113 13 6 -0.001851776 -0.000151209 0.001438446 14 1 0.000852869 0.000065147 0.000214371 15 1 -0.000542005 0.000110316 -0.000988258 16 6 -0.001853881 0.000150538 0.001441545 17 1 0.000852839 -0.000065059 0.000214947 18 1 -0.000542220 -0.000110622 -0.000988210 19 8 0.002551307 0.000347731 0.000686850 20 8 0.002549971 -0.000349652 0.000689699 21 6 0.001694909 -0.000000926 0.000910384 22 1 0.000054716 0.000000102 0.000054408 23 1 0.000169555 -0.000000191 0.000148533 ------------------------------------------------------------------- Cartesian Forces: Max 0.014630265 RMS 0.004711378 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 = 0.000001394 at pt 34 Maximum DWI gradient std dev = 0.003065020 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80457 # 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 -0.644320 0.727006 1.440996 2 6 0 -1.137967 1.395498 0.377635 3 6 0 -1.138174 -1.395548 0.377434 4 6 0 -0.644393 -0.727288 1.440876 5 1 0 -0.103126 1.232167 2.236834 6 1 0 -0.103209 -1.232633 2.236603 7 6 0 0.691388 0.675285 -1.063414 8 1 0 0.208480 1.447284 -1.622812 9 6 0 0.691333 -0.675021 -1.063609 10 1 0 0.208283 -1.446827 -1.623145 11 1 0 -0.960166 -2.460178 0.237699 12 1 0 -0.959847 2.460139 0.238111 13 6 0 -2.123575 -0.771525 -0.572022 14 1 0 -1.997771 -1.155870 -1.600948 15 1 0 -3.129561 -1.125870 -0.249681 16 6 0 -2.123386 0.771763 -0.571997 17 1 0 -1.997337 1.156113 -1.600891 18 1 0 -3.129331 1.126347 -0.249797 19 8 0 1.719846 1.167227 -0.242342 20 8 0 1.719770 -1.167273 -0.242701 21 6 0 2.376583 -0.000131 0.329694 22 1 0 2.203799 -0.000292 1.413390 23 1 0 3.423143 -0.000116 0.000342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349558 0.000000 3 C 2.424931 2.791046 0.000000 4 C 1.454294 2.424936 1.349555 0.000000 5 H 1.086939 2.134056 3.381358 2.183113 0.000000 6 H 2.183112 3.381355 2.134058 1.086939 2.464801 7 C 2.838813 2.437595 3.116359 3.165910 3.439914 8 H 3.260826 2.411926 3.727755 3.852575 3.878175 9 C 3.165864 3.116179 2.437798 2.838897 3.893772 10 H 3.852459 3.727509 2.412031 3.260831 4.708867 11 H 3.421377 3.862309 1.088416 2.133133 4.285378 12 H 2.133129 1.088418 3.862322 3.421380 2.497354 13 C 2.913080 2.563057 1.503958 2.498339 3.998334 14 H 3.824980 3.341187 2.170333 3.356785 4.901119 15 H 3.531000 3.273724 2.105142 3.031981 4.571915 16 C 2.498356 1.503960 2.563064 2.913114 3.490409 17 H 3.356764 2.170343 3.341094 3.824919 4.280415 18 H 3.032085 2.105147 3.273848 3.531183 3.918220 19 O 2.935422 2.933185 3.888472 3.465838 3.077948 20 O 3.465840 3.888350 2.933346 2.935521 3.902353 21 C 3.299935 3.781817 3.781929 3.299966 3.362246 22 H 2.939643 3.766751 3.766792 2.939638 2.742065 23 H 4.375894 4.784748 4.784877 4.375930 4.353734 6 7 8 9 10 6 H 0.000000 7 C 3.893797 0.000000 8 H 4.708948 1.068694 0.000000 9 C 3.440004 1.350307 2.247228 0.000000 10 H 3.878217 2.247232 2.894111 1.068692 0.000000 11 H 2.497370 3.775136 4.482799 2.758194 2.419689 12 H 4.285366 2.757943 2.419483 3.774931 4.482543 13 C 3.490398 3.202927 3.386112 2.859139 2.645460 14 H 4.280427 3.297522 3.412394 2.784103 2.225270 15 H 3.918139 4.301857 4.432734 3.932553 3.623620 16 C 3.998369 2.858977 2.645399 3.202734 3.385814 17 H 4.901040 2.783759 2.225059 3.297070 3.411825 18 H 4.572132 3.932343 3.623417 4.301708 4.432492 19 O 3.902311 1.404953 2.066000 2.264111 3.320349 20 O 3.078064 2.264102 3.320332 1.404949 2.066002 21 C 3.362251 2.288410 3.256986 2.288414 3.256998 22 H 2.742012 2.979656 3.910920 2.979654 3.910894 23 H 4.353748 3.008361 3.881193 3.008368 3.881238 11 12 13 14 15 11 H 0.000000 12 H 4.920317 0.000000 13 C 2.204704 3.529056 0.000000 14 H 2.481625 4.187475 1.105547 0.000000 15 H 2.593104 4.219605 1.114214 1.762887 0.000000 16 C 3.529041 2.204702 1.543288 2.188672 2.171932 17 H 4.187326 2.481693 2.188674 2.311983 2.883600 18 H 4.219727 2.593013 2.171933 2.883497 2.252218 19 O 4.535523 3.013837 4.317330 4.589473 5.364243 20 O 3.014041 4.535377 3.877676 3.957913 4.849512 21 C 4.146587 4.146454 4.653984 4.919155 5.649830 22 H 4.176597 4.176560 4.823156 5.298564 5.698900 23 H 5.032061 5.031898 5.629277 5.769420 6.653403 16 17 18 19 20 16 C 0.000000 17 H 1.105548 0.000000 18 H 1.114212 1.762882 0.000000 19 O 3.877563 3.957679 4.849355 0.000000 20 O 4.317191 4.589083 5.364189 2.334500 0.000000 21 C 4.653878 4.918865 5.649766 1.456452 1.456455 22 H 4.823107 5.298368 5.698928 2.082969 2.082971 23 H 5.629152 5.769092 6.653301 2.079136 2.079136 21 22 23 21 C 0.000000 22 H 1.097384 0.000000 23 H 1.097161 1.866416 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): 1.8978508 1.0445192 0.9653825 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 379.4496807175 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284986655955E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=5.71D-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=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-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 -0.000489562 0.000891679 0.000257674 2 6 -0.013603772 0.004090660 0.010024422 3 6 -0.013597904 -0.004089333 0.010019566 4 6 -0.000488665 -0.000891320 0.000256174 5 1 0.000505095 -0.000117128 -0.000232250 6 1 0.000505098 0.000117052 -0.000232379 7 6 0.013035502 -0.000547151 -0.012748066 8 1 0.000332129 0.000091660 -0.000094734 9 6 0.013030571 0.000549072 -0.012742750 10 1 0.000332270 -0.000091576 -0.000094924 11 1 -0.001637208 -0.000449041 0.001095507 12 1 -0.001637503 0.000449077 0.001095673 13 6 -0.002089574 -0.000134455 0.001469607 14 1 0.000829649 0.000076689 0.000226859 15 1 -0.000517929 0.000078162 -0.000970623 16 6 -0.002091601 0.000133852 0.001472514 17 1 0.000829607 -0.000076622 0.000227409 18 1 -0.000518107 -0.000078446 -0.000970574 19 8 0.002701411 0.000232471 0.000415118 20 8 0.002699800 -0.000234361 0.000418129 21 6 0.001658850 -0.000000846 0.000891234 22 1 0.000039218 0.000000093 0.000051475 23 1 0.000172626 -0.000000186 0.000164938 ------------------------------------------------------------------- Cartesian Forces: Max 0.013603772 RMS 0.004367968 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 = 0.000000799 at pt 34 Maximum DWI gradient std dev = 0.002547711 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06242 # 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 -0.644848 0.727855 1.441294 2 6 0 -1.151989 1.399511 0.387934 3 6 0 -1.152190 -1.399560 0.387729 4 6 0 -0.644920 -0.728136 1.441172 5 1 0 -0.097251 1.230906 2.234268 6 1 0 -0.097334 -1.231373 2.234036 7 6 0 0.704855 0.674698 -1.076462 8 1 0 0.213265 1.448534 -1.625105 9 6 0 0.704796 -0.674432 -1.076652 10 1 0 0.213070 -1.448076 -1.625440 11 1 0 -0.981039 -2.465741 0.251690 12 1 0 -0.980724 2.465703 0.252104 13 6 0 -2.125882 -0.771635 -0.570447 14 1 0 -1.987412 -1.154938 -1.598366 15 1 0 -3.136373 -1.125202 -0.261679 16 6 0 -2.125695 0.771873 -0.570419 17 1 0 -1.986978 1.155182 -1.598303 18 1 0 -3.136145 1.125676 -0.261795 19 8 0 1.722073 1.167382 -0.242113 20 8 0 1.721995 -1.167430 -0.242469 21 6 0 2.378331 -0.000132 0.330636 22 1 0 2.204165 -0.000291 1.414032 23 1 0 3.425360 -0.000119 0.002550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348288 0.000000 3 C 2.427610 2.799071 0.000000 4 C 1.455990 2.427614 1.348286 0.000000 5 H 1.087074 2.133038 3.382596 2.183297 0.000000 6 H 2.183296 3.382593 2.133040 1.087074 2.462278 7 C 2.857205 2.473394 3.145635 3.182502 3.451619 8 H 3.264742 2.432827 3.745344 3.856997 3.877956 9 C 3.182451 3.145457 2.473583 2.857281 3.903304 10 H 3.856884 3.745105 2.432928 3.264747 4.708565 11 H 3.424505 3.871429 1.088366 2.132397 4.286828 12 H 2.132393 1.088368 3.871440 3.424507 2.496842 13 C 2.913595 2.565315 1.503485 2.498350 3.998993 14 H 3.819283 3.341935 2.168411 3.350110 4.894287 15 H 3.541416 3.276271 2.105703 3.043797 4.584458 16 C 2.498366 1.503487 2.565322 2.913626 3.491642 17 H 3.350085 2.168419 3.341840 3.819216 4.273804 18 H 3.043901 2.105709 3.276397 3.541598 3.933990 19 O 2.937577 2.951452 3.904776 3.468298 3.073506 20 O 3.468300 3.904660 2.951605 2.937672 3.898192 21 C 3.301990 3.798084 3.798189 3.302019 3.356751 22 H 2.940717 3.778371 3.778409 2.940711 2.735900 23 H 4.377958 4.802041 4.802162 4.377993 4.347962 6 7 8 9 10 6 H 0.000000 7 C 3.903333 0.000000 8 H 4.708645 1.068406 0.000000 9 C 3.451702 1.349130 2.247085 0.000000 10 H 3.877997 2.247087 2.896610 1.068404 0.000000 11 H 2.496857 3.803759 4.502252 2.795589 2.446457 12 H 4.286817 2.795346 2.446253 3.803553 4.501997 13 C 3.491632 3.218852 3.393091 2.877226 2.653541 14 H 4.273820 3.296704 3.409071 2.784072 2.220087 15 H 3.933906 4.319554 4.438820 3.952461 3.630821 16 C 3.999026 2.877071 2.653482 3.218656 3.392796 17 H 4.894202 2.783729 2.219875 3.296248 3.408504 18 H 4.584672 3.952258 3.630620 4.319399 4.438578 19 O 3.898150 1.404852 2.065965 2.263535 3.321341 20 O 3.073617 2.263526 3.321327 1.404849 2.065968 21 C 3.356755 2.288196 3.257463 2.288201 3.257473 22 H 2.735848 2.984309 3.911410 2.984306 3.911385 23 H 4.347975 3.003463 3.881418 3.003472 3.881460 11 12 13 14 15 11 H 0.000000 12 H 4.931444 0.000000 13 C 2.203763 3.531053 0.000000 14 H 2.480665 4.188878 1.105763 0.000000 15 H 2.589605 4.219644 1.114198 1.762875 0.000000 16 C 3.531040 2.203761 1.543508 2.188240 2.171562 17 H 4.188731 2.480730 2.188243 2.310120 2.882329 18 H 4.219766 2.589518 2.171564 2.882223 2.250878 19 O 4.555243 3.038913 4.321383 4.581798 5.372227 20 O 3.039111 4.555101 3.882059 3.949470 4.858589 21 C 4.167833 4.167704 4.657801 4.910636 5.659380 22 H 4.192256 4.192221 4.825188 5.289336 5.709184 23 H 5.055464 5.055307 5.633813 5.761479 6.662729 16 17 18 19 20 16 C 0.000000 17 H 1.105764 0.000000 18 H 1.114197 1.762870 0.000000 19 O 3.881949 3.949235 4.858437 0.000000 20 O 4.321245 4.581407 5.372172 2.334812 0.000000 21 C 4.657697 4.910344 5.659317 1.456642 1.456644 22 H 4.825140 5.289136 5.709213 2.082952 2.082954 23 H 5.633691 5.761150 6.662630 2.079448 2.079447 21 22 23 21 C 0.000000 22 H 1.097306 0.000000 23 H 1.097228 1.866440 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): 1.8902684 1.0385840 0.9610032 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 378.9971636462 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312326379403E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=5.57D-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=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495208 0.000655829 0.000309507 2 6 -0.012534825 0.003399052 0.009153794 3 6 -0.012529736 -0.003397965 0.009149641 4 6 -0.000494275 -0.000655481 0.000308127 5 1 0.000402592 -0.000090553 -0.000191292 6 1 0.000402617 0.000090495 -0.000191413 7 6 0.012060159 -0.000368532 -0.011576865 8 1 0.000446128 0.000063256 -0.000244191 9 6 0.012056452 0.000370390 -0.011572766 10 1 0.000446238 -0.000063165 -0.000244343 11 1 -0.001635601 -0.000405982 0.001100607 12 1 -0.001635938 0.000406031 0.001100795 13 6 -0.002245340 -0.000110494 0.001455790 14 1 0.000786036 0.000082980 0.000235555 15 1 -0.000482441 0.000049559 -0.000928057 16 6 -0.002247238 0.000109943 0.001458483 17 1 0.000785972 -0.000082926 0.000236071 18 1 -0.000482581 -0.000049819 -0.000927989 19 8 0.002804367 0.000133475 0.000136877 20 8 0.002802517 -0.000135234 0.000139950 21 6 0.001597944 -0.000000760 0.000863500 22 1 0.000019135 0.000000086 0.000047385 23 1 0.000173028 -0.000000183 0.000180833 ------------------------------------------------------------------- Cartesian Forces: Max 0.012534825 RMS 0.004013405 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002303523 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32027 # 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 -0.645435 0.728525 1.441678 2 6 0 -1.165961 1.403091 0.398095 3 6 0 -1.166157 -1.403139 0.397885 4 6 0 -0.645506 -0.728806 1.441555 5 1 0 -0.092225 1.229866 2.232001 6 1 0 -0.092307 -1.230334 2.231767 7 6 0 0.718319 0.674261 -1.089259 8 1 0 0.219822 1.449438 -1.629251 9 6 0 0.718256 -0.673993 -1.089445 10 1 0 0.219629 -1.448979 -1.629588 11 1 0 -1.003359 -2.471207 0.266712 12 1 0 -1.003049 2.471169 0.267129 13 6 0 -2.128524 -0.771724 -0.568771 14 1 0 -1.976870 -1.153889 -1.595506 15 1 0 -3.143261 -1.124840 -0.273978 16 6 0 -2.128339 0.771961 -0.568740 17 1 0 -1.976437 1.154133 -1.595437 18 1 0 -3.143035 1.125310 -0.274093 19 8 0 1.724564 1.167474 -0.242103 20 8 0 1.724484 -1.167523 -0.242457 21 6 0 2.380147 -0.000133 0.331624 22 1 0 2.204262 -0.000290 1.414667 23 1 0 3.427756 -0.000121 0.005161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347239 0.000000 3 C 2.429947 2.806230 0.000000 4 C 1.457330 2.429952 1.347238 0.000000 5 H 1.087196 2.132166 3.383789 2.183420 0.000000 6 H 2.183419 3.383787 2.132168 1.087196 2.460200 7 C 2.875485 2.508770 3.174656 3.199005 3.463589 8 H 3.270931 2.456150 3.763963 3.863080 3.880059 9 C 3.198952 3.174481 2.508947 2.875554 3.913255 10 H 3.862970 3.763730 2.456247 3.270937 4.710131 11 H 3.427380 3.879934 1.088338 2.131731 4.288411 12 H 2.131727 1.088339 3.879943 3.427382 2.496228 13 C 2.914139 2.567329 1.503083 2.498519 3.999651 14 H 3.813226 3.342180 2.166331 3.343197 4.887125 15 H 3.552122 3.278998 2.106606 3.055924 4.597107 16 C 2.498534 1.503085 2.567336 2.914169 3.492791 17 H 3.343168 2.166338 3.342084 3.813155 4.266764 18 H 3.056029 2.106613 3.279124 3.552301 3.949542 19 O 2.940185 2.969933 3.920957 3.470996 3.070148 20 O 3.470997 3.920846 2.970077 2.940276 3.894977 21 C 3.304135 3.814229 3.814327 3.304163 3.352157 22 H 2.941543 3.789631 3.789665 2.941537 2.730416 23 H 4.380113 4.819299 4.819412 4.380146 4.343035 6 7 8 9 10 6 H 0.000000 7 C 3.913287 0.000000 8 H 4.710209 1.068172 0.000000 9 C 3.463665 1.348254 2.246951 0.000000 10 H 3.880100 2.246952 2.898417 1.068170 0.000000 11 H 2.496242 3.833641 4.523528 2.834271 2.477217 12 H 4.288400 2.834038 2.477015 3.833435 4.523277 13 C 3.492781 3.235166 3.401898 2.895653 2.664175 14 H 4.266784 3.295825 3.406451 2.783900 2.216494 15 H 3.949457 4.337424 4.446797 3.972349 3.640298 16 C 3.999681 2.895504 2.664117 3.234968 3.401606 17 H 4.887036 2.783559 2.216281 3.295367 3.405886 18 H 4.597318 3.972153 3.640099 4.337264 4.446554 19 O 3.894937 1.404799 2.065897 2.263105 3.322013 20 O 3.070254 2.263097 3.322001 1.404797 2.065899 21 C 3.352159 2.288097 3.257805 2.288101 3.257814 22 H 2.730365 2.988761 3.912180 2.988757 3.912156 23 H 4.343045 2.998933 3.881156 2.998943 3.881195 11 12 13 14 15 11 H 0.000000 12 H 4.942376 0.000000 13 C 2.202787 3.532956 0.000000 14 H 2.480102 4.190320 1.105999 0.000000 15 H 2.585388 4.219548 1.114130 1.762881 0.000000 16 C 3.532944 2.202785 1.543685 2.187713 2.171360 17 H 4.190175 2.480165 2.187715 2.308022 2.881223 18 H 4.219670 2.585304 2.171361 2.881115 2.250150 19 O 4.576074 3.065747 4.325909 4.573952 5.380654 20 O 3.065937 4.575936 3.887005 3.940933 4.868034 21 C 4.190291 4.190168 4.661994 4.901896 5.669194 22 H 4.208571 4.208538 4.827233 5.279565 5.719453 23 H 5.080301 5.080151 5.638885 5.753547 6.672419 16 17 18 19 20 16 C 0.000000 17 H 1.106000 0.000000 18 H 1.114128 1.762876 0.000000 19 O 3.886898 3.940697 4.867886 0.000000 20 O 4.325772 4.573561 5.380597 2.334997 0.000000 21 C 4.661891 4.901604 5.669132 1.456797 1.456799 22 H 4.827184 5.279362 5.719482 2.082948 2.082950 23 H 5.638764 5.753218 6.672322 2.079731 2.079730 21 22 23 21 C 0.000000 22 H 1.097232 0.000000 23 H 1.097298 1.866452 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): 1.8829340 1.0324721 0.9565370 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 378.5371889661 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000134 0.000000 0.000029 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337531363550E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=5.61D-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=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-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=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-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 -0.000522614 0.000482677 0.000342222 2 6 -0.011475298 0.002765426 0.008307298 3 6 -0.011470911 -0.002764550 0.008303776 4 6 -0.000521669 -0.000482336 0.000340975 5 1 0.000312926 -0.000067767 -0.000154561 6 1 0.000312973 0.000067727 -0.000154679 7 6 0.011084593 -0.000249164 -0.010411425 8 1 0.000520548 0.000043130 -0.000346371 9 6 0.011081866 0.000250893 -0.010408380 10 1 0.000520644 -0.000043031 -0.000346504 11 1 -0.001592588 -0.000353401 0.001075793 12 1 -0.001592947 0.000353449 0.001075990 13 6 -0.002331729 -0.000084921 0.001410077 14 1 0.000727940 0.000084449 0.000240532 15 1 -0.000441330 0.000026848 -0.000868354 16 6 -0.002333471 0.000084415 0.001412548 17 1 0.000727851 -0.000084406 0.000241009 18 1 -0.000441437 -0.000027083 -0.000868260 19 8 0.002874974 0.000056565 -0.000132138 20 8 0.002872949 -0.000058137 -0.000129063 21 6 0.001519269 -0.000000687 0.000830910 22 1 -0.000003868 0.000000080 0.000042525 23 1 0.000171329 -0.000000176 0.000196081 ------------------------------------------------------------------- Cartesian Forces: Max 0.011475298 RMS 0.003664499 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271135 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57813 # 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 -0.646118 0.729056 1.442143 2 6 0 -1.179893 1.406240 0.408128 3 6 0 -1.180083 -1.406287 0.407914 4 6 0 -0.646188 -0.729336 1.442018 5 1 0 -0.088004 1.229033 2.230025 6 1 0 -0.088085 -1.229501 2.229789 7 6 0 0.731786 0.673932 -1.101780 8 1 0 0.227906 1.450081 -1.634962 9 6 0 0.731720 -0.673662 -1.101962 10 1 0 0.227715 -1.449620 -1.635301 11 1 0 -1.026820 -2.476450 0.282546 12 1 0 -1.026515 2.476413 0.282966 13 6 0 -2.131481 -0.771788 -0.567010 14 1 0 -1.966301 -1.152765 -1.592367 15 1 0 -3.150170 -1.124743 -0.286415 16 6 0 -2.131297 0.772024 -0.566976 17 1 0 -1.965869 1.153010 -1.592291 18 1 0 -3.149946 1.125210 -0.286528 19 8 0 1.727339 1.167511 -0.242341 20 8 0 1.727258 -1.167561 -0.242691 21 6 0 2.382023 -0.000133 0.332660 22 1 0 2.204009 -0.000288 1.415285 23 1 0 3.430337 -0.000124 0.008236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346358 0.000000 3 C 2.431961 2.812527 0.000000 4 C 1.458391 2.431965 1.346357 0.000000 5 H 1.087303 2.131416 3.384913 2.183514 0.000000 6 H 2.183514 3.384911 2.131418 1.087303 2.458534 7 C 2.893649 2.543740 3.203393 3.215413 3.475791 8 H 3.279081 2.481539 3.783466 3.870621 3.884172 9 C 3.215358 3.203221 2.543906 2.893712 3.923562 10 H 3.870513 3.783239 2.481633 3.279087 4.713344 11 H 3.429995 3.887735 1.088328 2.131118 4.290065 12 H 2.131115 1.088329 3.887744 3.429996 2.495556 13 C 2.914709 2.569089 1.502739 2.498818 4.000311 14 H 3.806886 3.341994 2.164148 3.336088 4.879718 15 H 3.562970 3.281807 2.107748 3.068184 4.609728 16 C 2.498832 1.502741 2.569096 2.914736 3.493869 17 H 3.336055 2.164153 3.341897 3.806811 4.259373 18 H 3.068288 2.107756 3.281933 3.563147 3.964758 19 O 2.943302 2.988662 3.937051 3.474007 3.067874 20 O 3.474009 3.936946 2.988797 2.943388 3.892707 21 C 3.306404 3.830251 3.830343 3.306429 3.348414 22 H 2.942089 3.800457 3.800487 2.942082 2.725501 23 H 4.382383 4.836527 4.836633 4.382413 4.338883 6 7 8 9 10 6 H 0.000000 7 C 3.923595 0.000000 8 H 4.713419 1.067982 0.000000 9 C 3.475861 1.347594 2.246821 0.000000 10 H 3.884212 2.246821 2.899702 1.067981 0.000000 11 H 2.495568 3.864448 4.546298 2.873912 2.511250 12 H 4.290055 2.873688 2.511051 3.864245 4.546051 13 C 3.493860 3.251827 3.412321 2.914398 2.677033 14 H 4.259397 3.295022 3.404581 2.783766 2.214423 15 H 3.964672 4.355414 4.456422 3.992200 3.651732 16 C 4.000339 2.914255 2.676976 3.251628 3.412031 17 H 4.879623 2.783426 2.214210 3.294562 3.404019 18 H 4.609936 3.992008 3.651534 4.355250 4.456179 19 O 3.892667 1.404772 2.065802 2.262770 3.322437 20 O 3.067975 2.262763 3.322428 1.404770 2.065805 21 C 3.348414 2.288070 3.258048 2.288074 3.258056 22 H 2.725449 2.992930 3.913127 2.992925 3.913103 23 H 4.338890 2.994773 3.880562 2.994784 3.880599 11 12 13 14 15 11 H 0.000000 12 H 4.952863 0.000000 13 C 2.201794 3.534716 0.000000 14 H 2.479933 4.191778 1.106248 0.000000 15 H 2.580590 4.219293 1.114019 1.762907 0.000000 16 C 3.534705 2.201792 1.543812 2.187113 2.171299 17 H 4.191635 2.479994 2.187115 2.305775 2.880284 18 H 4.219416 2.580510 2.171300 2.880174 2.249953 19 O 4.597756 3.094008 4.330910 4.566096 5.389478 20 O 3.094190 4.597622 3.892516 3.932457 4.877812 21 C 4.213653 4.213536 4.666538 4.893078 5.679187 22 H 4.225249 4.225219 4.829200 5.269312 5.729521 23 H 5.106240 5.106099 5.644483 5.745800 6.682415 16 17 18 19 20 16 C 0.000000 17 H 1.106249 0.000000 18 H 1.114018 1.762902 0.000000 19 O 3.892413 3.932221 4.877669 0.000000 20 O 4.330773 4.565704 5.389419 2.335073 0.000000 21 C 4.666437 4.892785 5.679126 1.456925 1.456927 22 H 4.829151 5.269107 5.729550 2.082953 2.082955 23 H 5.644366 5.745472 6.682319 2.079991 2.079989 21 22 23 21 C 0.000000 22 H 1.097163 0.000000 23 H 1.097367 1.866459 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): 1.8758738 1.0261962 0.9519846 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 378.0717858254 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360623283328E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-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=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000569772 0.000356119 0.000364809 2 6 -0.010452497 0.002208110 0.007500936 3 6 -0.010448722 -0.002207415 0.007497967 4 6 -0.000568841 -0.000355783 0.000363689 5 1 0.000236751 -0.000049129 -0.000122767 6 1 0.000236815 0.000049104 -0.000122882 7 6 0.010134450 -0.000169091 -0.009293028 8 1 0.000563079 0.000029296 -0.000409511 9 6 0.010132490 0.000170651 -0.009290847 10 1 0.000563169 -0.000029194 -0.000409636 11 1 -0.001518117 -0.000296833 0.001028506 12 1 -0.001518480 0.000296876 0.001028701 13 6 -0.002362656 -0.000061655 0.001344868 14 1 0.000660650 0.000082011 0.000242003 15 1 -0.000398649 0.000010481 -0.000797926 16 6 -0.002364236 0.000061189 0.001347117 17 1 0.000660537 -0.000081975 0.000242437 18 1 -0.000398730 -0.000010695 -0.000797806 19 8 0.002923216 0.000002420 -0.000381724 20 8 0.002921074 -0.000003775 -0.000378721 21 6 0.001428734 -0.000000619 0.000796145 22 1 -0.000028223 0.000000075 0.000037184 23 1 0.000167960 -0.000000170 0.000210485 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452497 RMS 0.003330747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387132 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83599 # 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 -0.646942 0.729476 1.442689 2 6 0 -1.193790 1.408973 0.418039 3 6 0 -1.193976 -1.409019 0.417821 4 6 0 -0.647011 -0.729756 1.442563 5 1 0 -0.084542 1.228384 2.228326 6 1 0 -0.084622 -1.228853 2.228088 7 6 0 0.745261 0.673681 -1.114011 8 1 0 0.237308 1.450531 -1.641976 9 6 0 0.745193 -0.673409 -1.114191 10 1 0 0.237118 -1.450068 -1.642318 11 1 0 -1.051129 -2.481373 0.298987 12 1 0 -1.050830 2.481336 0.299410 13 6 0 -2.134737 -0.771827 -0.565174 14 1 0 -1.955851 -1.151606 -1.588949 15 1 0 -3.157069 -1.124862 -0.298846 16 6 0 -2.134556 0.772062 -0.565137 17 1 0 -1.955421 1.151852 -1.588866 18 1 0 -3.156846 1.125326 -0.298957 19 8 0 1.730427 1.167506 -0.242849 20 8 0 1.730343 -1.167558 -0.243197 21 6 0 2.383950 -0.000134 0.333749 22 1 0 2.203323 -0.000287 1.415877 23 1 0 3.433109 -0.000127 0.011839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345610 0.000000 3 C 2.433672 2.817992 0.000000 4 C 1.459233 2.433676 1.345609 0.000000 5 H 1.087395 2.130770 3.385951 2.183600 0.000000 6 H 2.183599 3.385950 2.130772 1.087395 2.457237 7 C 2.911711 2.578323 3.231840 3.231738 3.488192 8 H 3.288917 2.508671 3.803730 3.879440 3.890010 9 C 3.231681 3.231671 2.578480 2.911768 3.934170 10 H 3.879335 3.803509 2.508762 3.288924 4.717992 11 H 3.432342 3.894780 1.088333 2.130549 4.291728 12 H 2.130545 1.088335 3.894788 3.432343 2.494858 13 C 2.915298 2.570599 1.502440 2.499222 4.000973 14 H 3.800335 3.341452 2.161907 3.328826 4.872139 15 H 3.573829 3.284616 2.109050 3.080423 4.622205 16 C 2.499235 1.502442 2.570606 2.915323 3.494885 17 H 3.328790 2.161911 3.341355 3.800256 4.251705 18 H 3.080527 2.109058 3.284742 3.574003 3.979551 19 O 2.946997 3.007677 3.953112 3.477416 3.066679 20 O 3.477417 3.953011 3.007804 2.947077 3.891371 21 C 3.308834 3.846155 3.846242 3.308858 3.345464 22 H 2.942327 3.810784 3.810811 2.942319 2.721036 23 H 4.384799 4.853736 4.853834 4.384826 4.335426 6 7 8 9 10 6 H 0.000000 7 C 3.934205 0.000000 8 H 4.718064 1.067829 0.000000 9 C 3.488257 1.347091 2.246692 0.000000 10 H 3.890050 2.246693 2.900599 1.067828 0.000000 11 H 2.494869 3.895889 4.570260 2.914203 2.547908 12 H 4.291719 2.913987 2.547713 3.895688 4.570017 13 C 3.494876 3.268809 3.424175 2.933446 2.691829 14 H 4.251733 3.294427 3.403509 2.783829 2.213829 15 H 3.979464 4.373492 4.467487 4.012012 3.664857 16 C 4.000999 2.933307 2.691773 3.268609 3.423889 17 H 4.872040 2.783490 2.213614 3.293966 3.402950 18 H 4.622409 4.011825 3.664661 4.373324 4.467243 19 O 3.891332 1.404755 2.065687 2.262497 3.322676 20 O 3.066774 2.262491 3.322668 1.404754 2.065689 21 C 3.345462 2.288086 3.258219 2.288090 3.258226 22 H 2.720984 2.996751 3.914149 2.996746 3.914126 23 H 4.335430 2.991000 3.879775 2.991011 3.879809 11 12 13 14 15 11 H 0.000000 12 H 4.962709 0.000000 13 C 2.200802 3.536302 0.000000 14 H 2.480142 4.193237 1.106503 0.000000 15 H 2.575366 4.218864 1.113879 1.762954 0.000000 16 C 3.536292 2.200800 1.543889 2.186465 2.171351 17 H 4.193096 2.480202 2.186467 2.303458 2.879502 18 H 4.218987 2.575288 2.171351 2.879390 2.250187 19 O 4.620060 3.123393 4.336404 4.558389 5.398676 20 O 3.123565 4.619932 3.898604 3.924197 4.887915 21 C 4.237632 4.237522 4.671414 4.884314 5.689295 22 H 4.242015 4.241989 4.831005 5.258635 5.739229 23 H 5.132974 5.132842 5.650608 5.738407 6.692682 16 17 18 19 20 16 C 0.000000 17 H 1.106504 0.000000 18 H 1.113877 1.762949 0.000000 19 O 3.898505 3.923962 4.887776 0.000000 20 O 4.336267 4.557997 5.398614 2.335064 0.000000 21 C 4.671315 4.884021 5.689235 1.457032 1.457033 22 H 4.830957 5.258428 5.739257 2.082966 2.082968 23 H 5.650493 5.738080 6.692588 2.080230 2.080228 21 22 23 21 C 0.000000 22 H 1.097100 0.000000 23 H 1.097433 1.866466 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): 1.8690977 1.0197633 0.9473410 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 377.6020988160 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381669894279E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=5.69D-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=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 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 -0.000633951 0.000263749 0.000382500 2 6 -0.009479489 0.001732826 0.006742135 3 6 -0.009476244 -0.001732280 0.006739638 4 6 -0.000633047 -0.000263417 0.000381497 5 1 0.000173121 -0.000034540 -0.000095832 6 1 0.000173200 0.000034528 -0.000095943 7 6 0.009225052 -0.000115007 -0.008245085 8 1 0.000581073 0.000019923 -0.000442341 9 6 0.009223679 0.000116385 -0.008243590 10 1 0.000581161 -0.000019822 -0.000442466 11 1 -0.001421403 -0.000240683 0.000965394 12 1 -0.001421759 0.000240717 0.000965580 13 6 -0.002351166 -0.000042782 0.001270616 14 1 0.000588577 0.000076814 0.000240289 15 1 -0.000357024 -0.000000262 -0.000721728 16 6 -0.002352588 0.000042351 0.001272650 17 1 0.000588444 -0.000076783 0.000240678 18 1 -0.000357085 0.000000070 -0.000721586 19 8 0.002954851 -0.000031511 -0.000605835 20 8 0.002952648 0.000030377 -0.000602957 21 6 0.001331290 -0.000000559 0.000761037 22 1 -0.000052579 0.000000069 0.000031568 23 1 0.000163240 -0.000000162 0.000223781 ------------------------------------------------------------------- Cartesian Forces: Max 0.009479489 RMS 0.003017149 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 = 0.002593084 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.09386 # 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 -0.647955 0.729810 1.443324 2 6 0 -1.207656 1.411315 0.427829 3 6 0 -1.207837 -1.411360 0.427608 4 6 0 -0.648022 -0.730089 1.443196 5 1 0 -0.081799 1.227894 2.226889 6 1 0 -0.081877 -1.228362 2.226649 7 6 0 0.758751 0.673489 -1.125947 8 1 0 0.247849 1.450838 -1.650069 9 6 0 0.758680 -0.673215 -1.126124 10 1 0 0.247660 -1.450373 -1.650412 11 1 0 -1.076012 -2.485902 0.315845 12 1 0 -1.075720 2.485865 0.316272 13 6 0 -2.138285 -0.771844 -0.563264 14 1 0 -1.945654 -1.150448 -1.585256 15 1 0 -3.163943 -1.125145 -0.311138 16 6 0 -2.138106 0.772078 -0.563224 17 1 0 -1.945226 1.150694 -1.585166 18 1 0 -3.163721 1.125606 -0.311247 19 8 0 1.733857 1.167471 -0.243652 20 8 0 1.733771 -1.167523 -0.243996 21 6 0 2.385922 -0.000135 0.334896 22 1 0 2.202130 -0.000286 1.416436 23 1 0 3.436076 -0.000130 0.016038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344970 0.000000 3 C 2.435108 2.822674 0.000000 4 C 1.459898 2.435112 1.344969 0.000000 5 H 1.087472 2.130215 3.386891 2.183685 0.000000 6 H 2.183685 3.386890 2.130216 1.087471 2.456256 7 C 2.929700 2.612539 3.259999 3.248005 3.500770 8 H 3.300216 2.537265 3.824648 3.889385 3.897329 9 C 3.247948 3.259833 2.612687 2.929753 3.945037 10 H 3.889283 3.824433 2.537354 3.300223 4.723888 11 H 3.434420 3.901047 1.088352 2.130017 4.293347 12 H 2.130014 1.088353 3.901053 3.434421 2.494159 13 C 2.915895 2.571870 1.502179 2.499702 4.001629 14 H 3.793637 3.340625 2.159645 3.321456 4.864454 15 H 3.584577 3.287364 2.110454 3.092510 4.634435 16 C 2.499714 1.502180 2.571877 2.915918 3.495840 17 H 3.321416 2.159648 3.340527 3.793555 4.243829 18 H 3.092612 2.110462 3.287489 3.584747 3.993850 19 O 2.951349 3.027019 3.969197 3.481313 3.066566 20 O 3.481313 3.969099 3.027138 2.951424 3.890962 21 C 3.311471 3.861946 3.862027 3.311492 3.343252 22 H 2.942235 3.820550 3.820574 2.942227 2.716908 23 H 4.387398 4.870934 4.871026 4.387423 4.332591 6 7 8 9 10 6 H 0.000000 7 C 3.945072 0.000000 8 H 4.723957 1.067706 0.000000 9 C 3.500830 1.346704 2.246568 0.000000 10 H 3.897369 2.246568 2.901211 1.067705 0.000000 11 H 2.494169 3.927705 4.595143 2.954861 2.586619 12 H 4.293338 2.954654 2.586428 3.927508 4.594905 13 C 3.495831 3.286094 3.437309 2.952786 2.708326 14 H 4.243860 3.294164 3.403284 2.784237 2.214684 15 H 3.993763 4.391642 4.479816 4.031801 3.679465 16 C 4.001653 2.952652 2.708270 3.285894 3.437026 17 H 4.864351 2.783900 2.214470 3.293702 3.402728 18 H 4.634635 4.031616 3.679270 4.391471 4.479571 19 O 3.890924 1.404740 2.065557 2.262267 3.322779 20 O 3.066654 2.262262 3.322773 1.404739 2.065559 21 C 3.343247 2.288125 3.258337 2.288129 3.258343 22 H 2.716856 3.000171 3.915153 3.000165 3.915132 23 H 4.332592 2.987635 3.878919 2.987646 3.878951 11 12 13 14 15 11 H 0.000000 12 H 4.971767 0.000000 13 C 2.199829 3.537697 0.000000 14 H 2.480705 4.194683 1.106759 0.000000 15 H 2.569868 4.218260 1.113716 1.763021 0.000000 16 C 3.537688 2.199828 1.543922 2.185794 2.171485 17 H 4.194544 2.480764 2.185797 2.301142 2.878864 18 H 4.218383 2.569793 2.171485 2.878751 2.250751 19 O 4.642794 3.153633 4.342416 4.550983 5.408243 20 O 3.153795 4.642670 3.905293 3.916304 4.898357 21 C 4.261970 4.261866 4.676609 4.875731 5.699474 22 H 4.258615 4.258593 4.832568 5.247584 5.748440 23 H 5.160222 5.160098 5.657264 5.731526 6.703205 16 17 18 19 20 16 C 0.000000 17 H 1.106760 0.000000 18 H 1.113715 1.763017 0.000000 19 O 3.905197 3.916069 4.898223 0.000000 20 O 4.342279 4.550592 5.408178 2.334994 0.000000 21 C 4.676511 4.875437 5.699415 1.457123 1.457125 22 H 4.832520 5.247374 5.748467 2.082985 2.082988 23 H 5.657151 5.731201 6.703113 2.080452 2.080450 21 22 23 21 C 0.000000 22 H 1.097045 0.000000 23 H 1.097495 1.866477 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): 1.8626053 1.0131763 0.9425977 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 377.1286151780 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400767860717E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=4.19D-04 Max=5.72D-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=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-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 -0.000711543 0.000196335 0.000398327 2 6 -0.008561658 0.001337659 0.006033313 3 6 -0.008558865 -0.001337235 0.006031217 4 6 -0.000710679 -0.000196008 0.000397426 5 1 0.000120328 -0.000023552 -0.000073165 6 1 0.000120415 0.000023549 -0.000073272 7 6 0.008365580 -0.000078211 -0.007279614 8 1 0.000580844 0.000013569 -0.000452697 9 6 0.008364645 0.000079407 -0.007278638 10 1 0.000580932 -0.000013472 -0.000452823 11 1 -0.001310444 -0.000188138 0.000892018 12 1 -0.001310782 0.000188161 0.000892190 13 6 -0.002308540 -0.000028899 0.001195203 14 1 0.000515166 0.000069991 0.000235732 15 1 -0.000317972 -0.000006606 -0.000643439 16 6 -0.002309819 0.000028500 0.001197033 17 1 0.000515020 -0.000069962 0.000236077 18 1 -0.000318020 0.000006433 -0.000643281 19 8 0.002972529 -0.000049329 -0.000801213 20 8 0.002970319 0.000048405 -0.000798508 21 6 0.001230995 -0.000000506 0.000726658 22 1 -0.000075831 0.000000064 0.000025793 23 1 0.000157382 -0.000000154 0.000235663 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561658 RMS 0.002726030 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002845928 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.35173 # 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 -0.649212 0.730073 1.444059 2 6 0 -1.221486 1.413295 0.437494 3 6 0 -1.221662 -1.413339 0.437269 4 6 0 -0.649278 -0.730351 1.443930 5 1 0 -0.079748 1.227535 2.225708 6 1 0 -0.079825 -1.228003 2.225466 7 6 0 0.772258 0.673341 -1.137585 8 1 0 0.259382 1.451040 -1.659048 9 6 0 0.772186 -0.673065 -1.137761 10 1 0 0.259195 -1.450573 -1.659394 11 1 0 -1.101214 -2.489990 0.332943 12 1 0 -1.100927 2.489955 0.333373 13 6 0 -2.142119 -0.771842 -0.561274 14 1 0 -1.935837 -1.149316 -1.581292 15 1 0 -3.170790 -1.125549 -0.323168 16 6 0 -2.141942 0.772076 -0.561231 17 1 0 -1.935412 1.149562 -1.581195 18 1 0 -3.170569 1.126007 -0.323273 19 8 0 1.737666 1.167416 -0.244770 20 8 0 1.737577 -1.167470 -0.245111 21 6 0 2.387933 -0.000136 0.336108 22 1 0 2.200356 -0.000285 1.416952 23 1 0 3.439247 -0.000133 0.020904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344419 0.000000 3 C 2.436296 2.826635 0.000000 4 C 1.460424 2.436300 1.344419 0.000000 5 H 1.087535 2.129737 3.387727 2.183772 0.000000 6 H 2.183772 3.387726 2.129739 1.087535 2.455538 7 C 2.947657 2.646397 3.287874 3.264251 3.513514 8 H 3.312795 2.567076 3.846129 3.900334 3.905930 9 C 3.264194 3.287713 2.646537 2.947706 3.956134 10 H 3.900236 3.845919 2.567162 3.312803 4.730873 11 H 3.436232 3.906537 1.088379 2.129523 4.294874 12 H 2.129520 1.088380 3.906543 3.436233 2.493480 13 C 2.916484 2.572922 1.501948 2.500228 4.002268 14 H 3.786852 3.339576 2.157393 3.314020 4.856720 15 H 3.595105 3.290003 2.111916 3.104326 4.646322 16 C 2.500239 1.501950 2.572928 2.916506 3.496729 17 H 3.313977 2.157395 3.339476 3.786766 4.235809 18 H 3.104427 2.111925 3.290128 3.595272 4.007591 19 O 2.956451 3.046723 3.985361 3.485790 3.067551 20 O 3.485789 3.985267 3.046833 2.956520 3.891486 21 C 3.314364 3.877624 3.877700 3.314383 3.341737 22 H 2.941802 3.829693 3.829715 2.941793 2.713025 23 H 4.390224 4.888124 4.888209 4.390246 4.330318 6 7 8 9 10 6 H 0.000000 7 C 3.956168 0.000000 8 H 4.730938 1.067606 0.000000 9 C 3.513570 1.346405 2.246448 0.000000 10 H 3.905971 2.246448 2.901613 1.067605 0.000000 11 H 2.493489 3.959673 4.620711 2.995633 2.626882 12 H 4.294866 2.995434 2.626695 3.959480 4.620478 13 C 3.496721 3.303677 3.451597 2.972418 2.726326 14 H 4.235844 3.294348 3.403951 2.785125 2.216985 15 H 4.007505 4.409865 4.493269 4.051588 3.695395 16 C 4.002290 2.972288 2.726270 3.303478 3.451318 17 H 4.856613 2.784790 2.216770 3.293887 3.403398 18 H 4.646518 4.051407 3.695200 4.409690 4.493024 19 O 3.891448 1.404722 2.065418 2.262069 3.322786 20 O 3.067631 2.262064 3.322781 1.404721 2.065420 21 C 3.341729 2.288176 3.258418 2.288179 3.258423 22 H 2.712971 3.003147 3.916057 3.003142 3.916037 23 H 4.330315 2.984710 3.878103 2.984721 3.878132 11 12 13 14 15 11 H 0.000000 12 H 4.979945 0.000000 13 C 2.198895 3.538897 0.000000 14 H 2.481592 4.196106 1.107012 0.000000 15 H 2.564241 4.217493 1.113538 1.763109 0.000000 16 C 3.538890 2.198894 1.543919 2.185120 2.171678 17 H 4.195969 2.481651 2.185123 2.298877 2.878354 18 H 4.217616 2.564168 2.171678 2.878240 2.251556 19 O 4.665792 3.184489 4.348981 4.544025 5.418190 20 O 3.184641 4.665673 3.912611 3.908923 4.909167 21 C 4.286435 4.286339 4.682114 4.867445 5.709694 22 H 4.274819 4.274800 4.833816 5.236204 5.757035 23 H 5.187730 5.187616 5.664461 5.725310 6.713981 16 17 18 19 20 16 C 0.000000 17 H 1.107012 0.000000 18 H 1.113537 1.763104 0.000000 19 O 3.912519 3.908690 4.909038 0.000000 20 O 4.348844 4.543634 5.418122 2.334886 0.000000 21 C 4.682018 4.867152 5.709634 1.457204 1.457205 22 H 4.833767 5.235992 5.757061 2.083009 2.083012 23 H 5.664350 5.724988 6.713890 2.080656 2.080654 21 22 23 21 C 0.000000 22 H 1.096999 0.000000 23 H 1.097550 1.866494 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): 1.8563891 1.0064358 0.9377439 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 376.6513583461 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418031854338E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=5.75D-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=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-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=3.30D-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 -0.000798154 0.000147097 0.000414141 2 6 -0.007700600 0.001016350 0.005374323 3 6 -0.007698190 -0.001016026 0.005372558 4 6 -0.000797341 -0.000146777 0.000413340 5 1 0.000076448 -0.000015606 -0.000053955 6 1 0.000076539 0.000015612 -0.000054057 7 6 0.007561400 -0.000053053 -0.006401521 8 1 0.000567477 0.000009213 -0.000446980 9 6 0.007560783 0.000054080 -0.006400923 10 1 0.000567564 -0.000009122 -0.000447103 11 1 -0.001191832 -0.000141258 0.000812823 12 1 -0.001192147 0.000141270 0.000812979 13 6 -0.002243976 -0.000019579 0.001123705 14 1 0.000442949 0.000062489 0.000228680 15 1 -0.000282335 -0.000009830 -0.000565685 16 6 -0.002245125 0.000019210 0.001125340 17 1 0.000442795 -0.000062463 0.000228982 18 1 -0.000282376 0.000009675 -0.000565517 19 8 0.002976903 -0.000055468 -0.000966357 20 8 0.002974737 0.000054733 -0.000963856 21 6 0.001131066 -0.000000461 0.000693385 22 1 -0.000097107 0.000000058 0.000019900 23 1 0.000150523 -0.000000145 0.000245800 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700600 RMS 0.002458167 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114133 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.60959 # 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 -0.650773 0.730279 1.444910 2 6 0 -1.235266 1.414949 0.447020 3 6 0 -1.235438 -1.414992 0.446793 4 6 0 -0.650838 -0.730557 1.444779 5 1 0 -0.078383 1.227280 2.224784 6 1 0 -0.078458 -1.227748 2.224540 7 6 0 0.785787 0.673226 -1.148930 8 1 0 0.271781 1.451165 -1.668752 9 6 0 0.785714 -0.672948 -1.149105 10 1 0 0.271596 -1.450697 -1.669101 11 1 0 -1.126495 -2.493615 0.350112 12 1 0 -1.126215 2.493580 0.350545 13 6 0 -2.146240 -0.771827 -0.559194 14 1 0 -1.926521 -1.148227 -1.577067 15 1 0 -3.177618 -1.126036 -0.334814 16 6 0 -2.146065 0.772060 -0.559148 17 1 0 -1.926100 1.148473 -1.576964 18 1 0 -3.177397 1.126491 -0.334916 19 8 0 1.741890 1.167353 -0.246223 20 8 0 1.741797 -1.167407 -0.246561 21 6 0 2.389978 -0.000137 0.337392 22 1 0 2.197935 -0.000284 1.417415 23 1 0 3.442626 -0.000136 0.026504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343945 0.000000 3 C 2.437265 2.829941 0.000000 4 C 1.460836 2.437268 1.343944 0.000000 5 H 1.087587 2.129329 3.388456 2.183859 0.000000 6 H 2.183859 3.388455 2.129330 1.087587 2.455028 7 C 2.965630 2.679900 3.315469 3.280522 3.526431 8 H 3.326511 2.597883 3.868088 3.912188 3.915657 9 C 3.280466 3.315311 2.680033 2.965676 3.967450 10 H 3.912095 3.867884 2.597968 3.326520 4.738817 11 H 3.437788 3.911277 1.088413 2.129065 4.296277 12 H 2.129063 1.088414 3.911282 3.437788 2.492838 13 C 2.917049 2.573777 1.501743 2.500768 4.002874 14 H 3.780034 3.338357 2.155173 3.306565 4.848992 15 H 3.605311 3.292507 2.113402 3.115762 4.657778 16 C 2.500778 1.501744 2.573783 2.917069 3.497544 17 H 3.306519 2.155174 3.338258 3.779945 4.227713 18 H 3.115861 2.113411 3.292630 3.605474 4.020710 19 O 2.962398 3.066813 4.001657 3.490945 3.069668 20 O 3.490943 4.001565 3.066915 2.962461 3.892959 21 C 3.317570 3.893184 3.893254 3.317587 3.340900 22 H 2.941023 3.838153 3.838172 2.941013 2.709314 23 H 4.393324 4.905300 4.905379 4.393344 4.328567 6 7 8 9 10 6 H 0.000000 7 C 3.967483 0.000000 8 H 4.738879 1.067524 0.000000 9 C 3.526482 1.346174 2.246334 0.000000 10 H 3.915697 2.246334 2.901862 1.067524 0.000000 11 H 2.492846 3.991595 4.646750 3.036285 2.668250 12 H 4.296270 3.036094 2.668068 3.991406 4.646522 13 C 3.497537 3.321558 3.466936 2.992345 2.745668 14 H 4.227751 3.295088 3.405551 2.786622 2.220738 15 H 4.020626 4.428171 4.507739 4.071407 3.712520 16 C 4.002893 2.992218 2.745612 3.321360 3.466660 17 H 4.848881 2.786288 2.220524 3.294628 3.405003 18 H 4.657969 4.071228 3.712326 4.427995 4.507494 19 O 3.892922 1.404697 2.065274 2.261896 3.322729 20 O 3.069741 2.261892 3.322725 1.404696 2.065276 21 C 3.340888 2.288231 3.258474 2.288234 3.258479 22 H 2.709259 3.005645 3.916785 3.005640 3.916767 23 H 4.328560 2.982257 3.877425 2.982267 3.877452 11 12 13 14 15 11 H 0.000000 12 H 4.987195 0.000000 13 C 2.198015 3.539909 0.000000 14 H 2.482767 4.197491 1.107257 0.000000 15 H 2.558613 4.216585 1.113351 1.763215 0.000000 16 C 3.539903 2.198014 1.543888 2.184459 2.171911 17 H 4.197356 2.482825 2.184461 2.296700 2.877955 18 H 4.216708 2.558542 2.171911 2.877841 2.252527 19 O 4.688916 3.215748 4.356136 4.537652 5.428539 20 O 3.215890 4.688802 3.920594 3.902201 4.920381 21 C 4.310821 4.310732 4.687926 4.859571 5.719933 22 H 4.290416 4.290401 4.834679 5.224542 5.764911 23 H 5.215269 5.215164 5.672211 5.719903 6.725015 16 17 18 19 20 16 C 0.000000 17 H 1.107258 0.000000 18 H 1.113349 1.763211 0.000000 19 O 3.920507 3.901971 4.920256 0.000000 20 O 4.355999 4.537262 5.428467 2.334760 0.000000 21 C 4.687832 4.859279 5.719874 1.457277 1.457279 22 H 4.834631 5.224329 5.764936 2.083037 2.083040 23 H 5.672103 5.719583 6.724925 2.080845 2.080843 21 22 23 21 C 0.000000 22 H 1.096964 0.000000 23 H 1.097597 1.866518 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): 1.8504375 0.9995409 0.9327678 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 376.1700463113 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000196 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433587281464E-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=3.85D-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=5.53D-07 Max=5.05D-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 -0.000888939 0.000111111 0.000431132 2 6 -0.006896353 0.000760402 0.004763957 3 6 -0.006894269 -0.000760157 0.004762472 4 6 -0.000888184 -0.000110799 0.000430419 5 1 0.000039736 -0.000010095 -0.000037385 6 1 0.000039827 0.000010105 -0.000037480 7 6 0.006815372 -0.000035818 -0.005611265 8 1 0.000544914 0.000006176 -0.000430144 9 6 0.006814972 0.000036694 -0.005610922 10 1 0.000544999 -0.000006091 -0.000430261 11 1 -0.001070755 -0.000101153 0.000731256 12 1 -0.001071044 0.000101156 0.000731395 13 6 -0.002164689 -0.000013891 0.001058681 14 1 0.000373696 0.000054980 0.000219440 15 1 -0.000250485 -0.000011012 -0.000490313 16 6 -0.002165725 0.000013550 0.001060135 17 1 0.000373540 -0.000054953 0.000219702 18 1 -0.000250523 0.000010872 -0.000490143 19 8 0.002967502 -0.000053990 -0.001100844 20 8 0.002965423 0.000053417 -0.001098574 21 6 0.001033987 -0.000000419 0.000661015 22 1 -0.000115743 0.000000054 0.000013869 23 1 0.000142741 -0.000000137 0.000253857 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896353 RMS 0.002213446 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 = 0.003374254 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.86746 # 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 -0.652699 0.730440 1.445896 2 6 0 -1.248972 1.416311 0.456389 3 6 0 -1.249141 -1.416354 0.456158 4 6 0 -0.652762 -0.730717 1.445764 5 1 0 -0.077716 1.227105 2.224133 6 1 0 -0.077789 -1.227573 2.223887 7 6 0 0.799340 0.673136 -1.159986 8 1 0 0.284937 1.451234 -1.679041 9 6 0 0.799266 -0.672857 -1.160161 10 1 0 0.284754 -1.450764 -1.679393 11 1 0 -1.151631 -2.496770 0.367188 12 1 0 -1.151358 2.496735 0.367625 13 6 0 -2.150653 -0.771802 -0.557008 14 1 0 -1.917826 -1.147191 -1.572595 15 1 0 -3.184438 -1.126578 -0.345957 16 6 0 -2.150480 0.772035 -0.556959 17 1 0 -1.917409 1.147438 -1.572486 18 1 0 -3.184218 1.127029 -0.346054 19 8 0 1.746562 1.167288 -0.248029 20 8 0 1.746467 -1.167343 -0.248364 21 6 0 2.392056 -0.000138 0.338754 22 1 0 2.194808 -0.000282 1.417815 23 1 0 3.446217 -0.000139 0.032900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343535 0.000000 3 C 2.438042 2.832666 0.000000 4 C 1.461157 2.438045 1.343534 0.000000 5 H 1.087628 2.128981 3.389078 2.183942 0.000000 6 H 2.183942 3.389077 2.128983 1.087628 2.454678 7 C 2.983676 2.713035 3.342778 3.296868 3.539544 8 H 3.341248 2.629478 3.890442 3.924869 3.926388 9 C 3.296814 3.342624 2.713162 2.983720 3.978995 10 H 3.924780 3.890244 2.629562 3.341259 4.747619 11 H 3.439102 3.915308 1.088449 2.128647 4.297532 12 H 2.128645 1.088450 3.915312 3.439103 2.492246 13 C 2.917571 2.574459 1.501559 2.501292 4.003429 14 H 3.773239 3.337017 2.153005 3.299141 4.841325 15 H 3.615100 3.294855 2.114884 3.126715 4.668715 16 C 2.501301 1.501560 2.574465 2.917589 3.498273 17 H 3.299092 2.153005 3.336917 3.773146 4.219613 18 H 3.126812 2.114893 3.294977 3.615260 4.033142 19 O 2.969289 3.087304 4.018124 3.496873 3.072972 20 O 3.496869 4.018034 3.087397 2.969345 3.895416 21 C 3.321150 3.908612 3.908678 3.321165 3.340741 22 H 2.939905 3.845868 3.845884 2.939894 2.705734 23 H 4.396751 4.922446 4.922519 4.396767 4.327324 6 7 8 9 10 6 H 0.000000 7 C 3.979026 0.000000 8 H 4.747675 1.067457 0.000000 9 C 3.539593 1.345993 2.246227 0.000000 10 H 3.926429 2.246226 2.901998 1.067457 0.000000 11 H 2.492254 4.023289 4.673063 3.076598 2.710318 12 H 4.297526 3.076415 2.710139 4.023106 4.672841 13 C 3.498267 3.339743 3.483238 3.012575 2.766215 14 H 4.219653 3.296487 3.408124 2.788850 2.225965 15 H 4.033059 4.446582 4.523139 4.091294 3.730742 16 C 4.003447 3.012450 2.766159 3.339546 3.482966 17 H 4.841211 2.788519 2.225752 3.296029 3.407581 18 H 4.668902 4.091117 3.730549 4.446404 4.522895 19 O 3.895379 1.404664 2.065132 2.261744 3.322631 20 O 3.073037 2.261740 3.322628 1.404664 2.065133 21 C 3.340727 2.288288 3.258516 2.288291 3.258520 22 H 2.705677 3.007638 3.917273 3.007633 3.917256 23 H 4.327312 2.980308 3.876973 2.980317 3.876997 11 12 13 14 15 11 H 0.000000 12 H 4.993505 0.000000 13 C 2.197202 3.540744 0.000000 14 H 2.484185 4.198824 1.107493 0.000000 15 H 2.553097 4.215567 1.113157 1.763341 0.000000 16 C 3.540739 2.197201 1.543837 2.183820 2.172170 17 H 4.198691 2.484243 2.183823 2.294629 2.877653 18 H 4.215690 2.553028 2.172169 2.877539 2.253607 19 O 4.712041 3.247214 4.363923 4.532000 5.439317 20 O 3.247345 4.711932 3.929282 3.896285 4.932039 21 C 4.334939 4.334857 4.694045 4.852223 5.730181 22 H 4.305220 4.305209 4.835101 5.212649 5.771977 23 H 5.242625 5.242530 5.680529 5.715444 6.736318 16 17 18 19 20 16 C 0.000000 17 H 1.107494 0.000000 18 H 1.113156 1.763337 0.000000 19 O 3.929198 3.896057 4.931919 0.000000 20 O 4.363784 4.531611 5.439241 2.334631 0.000000 21 C 4.693951 4.851932 5.730121 1.457346 1.457347 22 H 4.835053 5.212436 5.772000 2.083070 2.083073 23 H 5.680423 5.715127 6.736229 2.081017 2.081015 21 22 23 21 C 0.000000 22 H 1.096941 0.000000 23 H 1.097635 1.866551 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): 1.8447360 0.9924909 0.9276582 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 375.6842240038 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000211 0.000000 0.000080 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447565184928E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=4.18D-04 Max=5.79D-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=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-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 -0.000978954 0.000084681 0.000450027 2 6 -0.006148533 0.000560432 0.004200801 3 6 -0.006146729 -0.000560251 0.004199548 4 6 -0.000978258 -0.000084383 0.000449396 5 1 0.000008817 -0.000006434 -0.000022780 6 1 0.000008905 0.000006448 -0.000022868 7 6 0.006128544 -0.000024026 -0.004906418 8 1 0.000516158 0.000004019 -0.000405937 9 6 0.006128293 0.000024772 -0.004906244 10 1 0.000516234 -0.000003942 -0.000406041 11 1 -0.000951139 -0.000068197 0.000649942 12 1 -0.000951402 0.000068191 0.000650066 13 6 -0.002076075 -0.000010793 0.001000661 14 1 0.000308582 0.000047863 0.000208320 15 1 -0.000222536 -0.000010955 -0.000418624 16 6 -0.002077010 0.000010481 0.001001943 17 1 0.000308427 -0.000047836 0.000208545 18 1 -0.000222575 0.000010828 -0.000418455 19 8 0.002943370 -0.000048217 -0.001204991 20 8 0.002941414 0.000047778 -0.001202963 21 6 0.000941632 -0.000000382 0.000628909 22 1 -0.000131242 0.000000051 0.000007645 23 1 0.000134078 -0.000000129 0.000259516 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148533 RMS 0.001991231 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 = 0.003606362 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12532 # 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 -0.655052 0.730563 1.447043 2 6 0 -1.262573 1.417419 0.465572 3 6 0 -1.262737 -1.417462 0.465339 4 6 0 -0.655113 -0.730841 1.446909 5 1 0 -0.077775 1.226987 2.223781 6 1 0 -0.077845 -1.227455 2.223532 7 6 0 0.812917 0.673066 -1.170762 8 1 0 0.298748 1.451262 -1.689788 9 6 0 0.812843 -0.672785 -1.170937 10 1 0 0.298567 -1.450790 -1.690143 11 1 0 -1.176405 -2.499466 0.384009 12 1 0 -1.176139 2.499431 0.384449 13 6 0 -2.155364 -0.771771 -0.554699 14 1 0 -1.909873 -1.146214 -1.567895 15 1 0 -3.191268 -1.127151 -0.356473 16 6 0 -2.155193 0.772003 -0.554647 17 1 0 -1.909459 1.146462 -1.567780 18 1 0 -3.191049 1.127599 -0.356566 19 8 0 1.751715 1.167227 -0.250202 20 8 0 1.751617 -1.167283 -0.250533 21 6 0 2.394162 -0.000138 0.340196 22 1 0 2.190930 -0.000281 1.418135 23 1 0 3.450019 -0.000143 0.040142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.438655 2.834881 0.000000 4 C 1.461404 2.438657 1.343181 0.000000 5 H 1.087661 2.128687 3.389596 2.184019 0.000000 6 H 2.184019 3.389596 2.128688 1.087661 2.454442 7 C 3.001857 2.745780 3.369789 3.313348 3.552898 8 H 3.356911 2.661662 3.913104 3.938311 3.938031 9 C 3.313295 3.369639 2.745902 3.001897 3.990795 10 H 3.938226 3.912913 2.661745 3.356923 4.757196 11 H 3.440195 3.918682 1.088486 2.128272 4.298628 12 H 2.128270 1.088486 3.918685 3.440196 2.491718 13 C 2.918033 2.574992 1.501392 2.501772 4.003918 14 H 3.766526 3.335595 2.150907 3.291808 4.833784 15 H 3.624385 3.297038 2.116338 3.137089 4.679051 16 C 2.501780 1.501393 2.574996 2.918049 3.498905 17 H 3.291757 2.150906 3.335495 3.766430 4.211589 18 H 3.137184 2.116347 3.297158 3.624540 4.044817 19 O 2.977221 3.108193 4.034791 3.503665 3.077531 20 O 3.503661 4.034703 3.108278 2.977271 3.898901 21 C 3.325168 3.923888 3.923949 3.325180 3.341287 22 H 2.938466 3.852782 3.852796 2.938453 2.702271 23 H 4.400557 4.939534 4.939601 4.400571 4.326598 6 7 8 9 10 6 H 0.000000 7 C 3.990823 0.000000 8 H 4.757249 1.067402 0.000000 9 C 3.552942 1.345852 2.246125 0.000000 10 H 3.938072 2.246125 2.902052 1.067401 0.000000 11 H 2.491725 4.054587 4.699464 3.116365 2.752702 12 H 4.298622 3.116189 2.752528 4.054409 4.699248 13 C 3.498899 3.358241 3.500424 3.033117 2.787844 14 H 4.211632 3.298648 3.411707 2.791933 2.232693 15 H 4.044736 4.465126 4.539400 4.111290 3.749982 16 C 4.003934 3.032996 2.787788 3.358045 3.500157 17 H 4.833666 2.791605 2.232480 3.298193 3.411168 18 H 4.679233 4.111114 3.749789 4.464946 4.539156 19 O 3.898865 1.404623 2.064993 2.261610 3.322511 20 O 3.077588 2.261606 3.322508 1.404623 2.064995 21 C 3.341269 2.288348 3.258552 2.288350 3.258555 22 H 2.702213 3.009104 3.917463 3.009099 3.917448 23 H 4.326581 2.978893 3.876821 2.978902 3.876843 11 12 13 14 15 11 H 0.000000 12 H 4.998897 0.000000 13 C 2.196465 3.541418 0.000000 14 H 2.485798 4.200087 1.107718 0.000000 15 H 2.547789 4.214476 1.112962 1.763485 0.000000 16 C 3.541413 2.196464 1.543774 2.183210 2.172444 17 H 4.199956 2.485856 2.183213 2.292675 2.877432 18 H 4.214599 2.547722 2.172443 2.877317 2.254751 19 O 4.735055 3.278701 4.372379 4.527201 5.450554 20 O 3.278821 4.734950 3.938711 3.891322 4.944182 21 C 4.358613 4.358538 4.700472 4.845515 5.740430 22 H 4.319061 4.319053 4.835032 5.200588 5.778159 23 H 5.269598 5.269512 5.689425 5.712066 6.747899 16 17 18 19 20 16 C 0.000000 17 H 1.107719 0.000000 18 H 1.112961 1.763481 0.000000 19 O 3.938632 3.891098 4.944067 0.000000 20 O 4.372239 4.526812 5.450474 2.334510 0.000000 21 C 4.700381 4.845226 5.740370 1.457412 1.457413 22 H 4.834984 5.200375 5.778181 2.083107 2.083109 23 H 5.689322 5.711753 6.747811 2.081174 2.081172 21 22 23 21 C 0.000000 22 H 1.096931 0.000000 23 H 1.097664 1.866593 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): 1.8392687 0.9852858 0.9224055 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 375.1933780718 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000228 0.000000 0.000099 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460098494444E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-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=2.69D-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 -0.001063503 0.000065063 0.000471095 2 6 -0.005456712 0.000407021 0.003683576 3 6 -0.005455139 -0.000406892 0.003682513 4 6 -0.001062873 -0.000064779 0.000470543 5 1 -0.000017289 -0.000004120 -0.000009677 6 1 -0.000017208 0.000004135 -0.000009755 7 6 0.005500588 -0.000016000 -0.004282677 8 1 0.000483477 0.000002460 -0.000377175 9 6 0.005500420 0.000016632 -0.004282607 10 1 0.000483546 -0.000002389 -0.000377269 11 1 -0.000835896 -0.000042252 0.000570883 12 1 -0.000836130 0.000042239 0.000570989 13 6 -0.001982077 -0.000009292 0.000948828 14 1 0.000248403 0.000041312 0.000195589 15 1 -0.000198399 -0.000010217 -0.000351547 16 6 -0.001982923 0.000009008 0.000949961 17 1 0.000248255 -0.000041285 0.000195780 18 1 -0.000198439 0.000010104 -0.000351389 19 8 0.002903498 -0.000040627 -0.001279634 20 8 0.002901697 0.000040298 -0.001277844 21 6 0.000855370 -0.000000348 0.000596172 22 1 -0.000143240 0.000000046 0.000001168 23 1 0.000124572 -0.000000119 0.000262477 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500588 RMS 0.001790540 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 = 0.003791938 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.38318 # 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 -0.657889 0.730658 1.448378 2 6 0 -1.276026 1.418307 0.474537 3 6 0 -1.276186 -1.418350 0.474302 4 6 0 -0.657949 -0.730934 1.448244 5 1 0 -0.078598 1.226908 2.223762 6 1 0 -0.078665 -1.227375 2.223510 7 6 0 0.826518 0.673012 -1.181266 8 1 0 0.313118 1.451260 -1.700877 9 6 0 0.826444 -0.672730 -1.181441 10 1 0 0.312939 -1.450786 -1.701235 11 1 0 -1.200609 -2.501726 0.400412 12 1 0 -1.200350 2.501691 0.400855 13 6 0 -2.160381 -0.771737 -0.552250 14 1 0 -1.902780 -1.145296 -1.562994 15 1 0 -3.198128 -1.127738 -0.366242 16 6 0 -2.160212 0.771969 -0.552195 17 1 0 -1.902371 1.145545 -1.562873 18 1 0 -3.197910 1.128183 -0.366330 19 8 0 1.757374 1.167174 -0.252750 20 8 0 1.757272 -1.167231 -0.253078 21 6 0 2.396298 -0.000139 0.341718 22 1 0 2.186271 -0.000280 1.418358 23 1 0 3.454026 -0.000146 0.048263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342878 0.000000 3 C 2.439129 2.836657 0.000000 4 C 1.461592 2.439131 1.342877 0.000000 5 H 1.087687 2.128439 3.390017 2.184084 0.000000 6 H 2.184084 3.390016 2.128440 1.087686 2.454282 7 C 3.020235 2.778101 3.396479 3.330020 3.566546 8 H 3.373416 2.694233 3.935982 3.952456 3.950515 9 C 3.329969 3.396333 2.778217 3.020274 4.002890 10 H 3.952375 3.935796 2.694315 3.373429 4.767488 11 H 3.441087 3.921459 1.088520 2.127941 4.299561 12 H 2.127939 1.088520 3.921462 3.441088 2.491263 13 C 2.918422 2.575397 1.501238 2.502187 4.004328 14 H 3.759963 3.334129 2.148896 3.284638 4.826439 15 H 3.633083 3.299050 2.117741 3.146795 4.688704 16 C 2.502194 1.501239 2.575402 2.918436 3.499433 17 H 3.284585 2.148894 3.334028 3.759865 4.203733 18 H 3.146887 2.117751 3.299169 3.633235 4.055667 19 O 2.986282 3.129462 4.051670 3.511407 3.083419 20 O 3.511401 4.051583 3.129539 2.986326 3.903466 21 C 3.329688 3.938984 3.939041 3.329698 3.342580 22 H 2.936736 3.858845 3.858857 2.936723 2.698943 23 H 4.404798 4.956522 4.956584 4.404809 4.326417 6 7 8 9 10 6 H 0.000000 7 C 4.002915 0.000000 8 H 4.767536 1.067355 0.000000 9 C 3.566588 1.345742 2.246030 0.000000 10 H 3.950556 2.246030 2.902046 1.067354 0.000000 11 H 2.491268 4.085329 4.725768 3.155381 2.795035 12 H 4.299556 3.155213 2.794864 4.085156 4.725558 13 C 3.499427 3.377059 3.518417 3.053982 2.810442 14 H 4.203778 3.301671 3.416331 2.795991 2.240947 15 H 4.055588 4.483832 4.556460 4.131436 3.770167 16 C 4.004342 3.053863 2.810386 3.376865 3.518154 17 H 4.826318 2.795666 2.240736 3.301219 3.415798 18 H 4.688882 4.131262 3.769975 4.483650 4.556217 19 O 3.903430 1.404575 2.064862 2.261491 3.322381 20 O 3.083468 2.261488 3.322379 1.404574 2.064863 21 C 3.342558 2.288410 3.258588 2.288412 3.258591 22 H 2.698883 3.010032 3.917308 3.010028 3.917295 23 H 4.326396 2.978033 3.877033 2.978041 3.877052 11 12 13 14 15 11 H 0.000000 12 H 5.003416 0.000000 13 C 2.195811 3.541949 0.000000 14 H 2.487550 4.201265 1.107929 0.000000 15 H 2.542770 4.213349 1.112769 1.763647 0.000000 16 C 3.541945 2.195810 1.543706 2.182634 2.172725 17 H 4.201136 2.487607 2.182636 2.290842 2.877278 18 H 4.213471 2.542704 2.172724 2.877164 2.255921 19 O 4.757847 3.310025 4.381539 4.523382 5.462280 20 O 3.310134 4.757745 3.948914 3.887459 4.956849 21 C 4.381680 4.381612 4.707214 4.839564 5.750677 22 H 4.331790 4.331786 4.834441 5.188435 5.783400 23 H 5.295993 5.295916 5.698907 5.709894 6.759766 16 17 18 19 20 16 C 0.000000 17 H 1.107930 0.000000 18 H 1.112768 1.763643 0.000000 19 O 3.948840 3.887238 4.956739 0.000000 20 O 4.381398 4.522995 5.462196 2.334404 0.000000 21 C 4.707124 4.839278 5.750618 1.457476 1.457477 22 H 4.834394 5.188221 5.783420 2.083147 2.083149 23 H 5.698806 5.709585 6.759680 2.081315 2.081314 21 22 23 21 C 0.000000 22 H 1.096934 0.000000 23 H 1.097682 1.866645 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): 1.8340186 0.9779278 0.9170030 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 374.6970432249 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000247 0.000000 0.000120 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471319118448E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=5.81D-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=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-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 -0.001138392 0.000050228 0.000494039 2 6 -0.004820572 0.000291328 0.003211286 3 6 -0.004819199 -0.000291238 0.003210381 4 6 -0.001137824 -0.000049966 0.000493558 5 1 -0.000039229 -0.000002729 0.000002178 6 1 -0.000039154 0.000002747 0.000002109 7 6 0.004929993 -0.000010588 -0.003734473 8 1 0.000448624 0.000001315 -0.000346009 9 6 0.004929870 0.000011125 -0.003734441 10 1 0.000448681 -0.000001252 -0.000346086 11 1 -0.000727113 -0.000022808 0.000495582 12 1 -0.000727322 0.000022792 0.000495676 13 6 -0.001885385 -0.000008604 0.000901648 14 1 0.000193695 0.000035368 0.000181539 15 1 -0.000177857 -0.000009158 -0.000289791 16 6 -0.001886148 0.000008348 0.000902631 17 1 0.000193557 -0.000035341 0.000181700 18 1 -0.000177898 0.000009056 -0.000289643 19 8 0.002847156 -0.000032920 -0.001326080 20 8 0.002845513 0.000032677 -0.001324536 21 6 0.000776221 -0.000000311 0.000561818 22 1 -0.000151513 0.000000042 -0.000005595 23 1 0.000114294 -0.000000110 0.000262508 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929993 RMS 0.001610144 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 = 0.003914633 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64103 # 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 -0.661265 0.730729 1.449934 2 6 0 -1.289284 1.419009 0.483248 3 6 0 -1.289441 -1.419051 0.483010 4 6 0 -0.661323 -0.731005 1.449798 5 1 0 -0.080227 1.226851 2.224119 6 1 0 -0.080292 -1.227318 2.223865 7 6 0 0.840140 0.672970 -1.191507 8 1 0 0.327950 1.451238 -1.712201 9 6 0 0.840065 -0.672686 -1.191681 10 1 0 0.327773 -1.450761 -1.712561 11 1 0 -1.224042 -2.503581 0.416239 12 1 0 -1.223790 2.503546 0.416685 13 6 0 -2.165711 -0.771703 -0.549648 14 1 0 -1.896663 -1.144440 -1.557926 15 1 0 -3.205041 -1.128323 -0.375146 16 6 0 -2.165544 0.771934 -0.549591 17 1 0 -1.896258 1.144689 -1.557799 18 1 0 -3.204824 1.128765 -0.375230 19 8 0 1.763555 1.167131 -0.255674 20 8 0 1.763450 -1.167188 -0.255998 21 6 0 2.398464 -0.000140 0.343315 22 1 0 2.180827 -0.000278 1.418460 23 1 0 3.458228 -0.000150 0.057271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342617 0.000000 3 C 2.439488 2.838060 0.000000 4 C 1.461734 2.439490 1.342616 0.000000 5 H 1.087706 2.128233 3.390348 2.184135 0.000000 6 H 2.184135 3.390348 2.128234 1.087706 2.454169 7 C 3.038875 2.809950 3.422816 3.346943 3.580553 8 H 3.390690 2.726991 3.958972 3.967251 3.963782 9 C 3.346894 3.422674 2.810062 3.038911 4.015329 10 H 3.967174 3.958791 2.727071 3.390704 4.778443 11 H 3.441803 3.923705 1.088550 2.127657 4.300334 12 H 2.127656 1.088550 3.923707 3.441803 2.490884 13 C 2.918731 2.575697 1.501096 2.502523 4.004653 14 H 3.753623 3.332651 2.146986 3.277712 4.819369 15 H 3.641124 3.300888 2.119075 3.155754 4.697604 16 C 2.502530 1.501097 2.575701 2.918743 3.499852 17 H 3.277656 2.146984 3.332551 3.753523 4.196144 18 H 3.155843 2.119084 3.301005 3.641272 4.065629 19 O 2.996547 3.151075 4.068756 3.520169 3.090707 20 O 3.520161 4.068671 3.151144 2.996585 3.909162 21 C 3.334774 3.953865 3.953918 3.334781 3.344673 22 H 2.934766 3.864022 3.864032 2.934751 2.695793 23 H 4.409526 4.973363 4.973419 4.409534 4.326827 6 7 8 9 10 6 H 0.000000 7 C 4.015352 0.000000 8 H 4.778487 1.067315 0.000000 9 C 3.580591 1.345656 2.245942 0.000000 10 H 3.963823 2.245941 2.901999 1.067315 0.000000 11 H 2.490889 4.115358 4.751792 3.193450 2.836961 12 H 4.300330 3.193289 2.836795 4.115190 4.751588 13 C 3.499847 3.396204 3.537137 3.075175 2.833893 14 H 4.196191 3.305651 3.422023 2.801137 2.250746 15 H 4.065552 4.502731 4.574262 4.151773 3.791229 16 C 4.004665 3.075059 2.833837 3.396012 3.536878 17 H 4.819247 2.800815 2.250536 3.305202 3.421495 18 H 4.697778 4.151601 3.791038 4.502549 4.574019 19 O 3.909127 1.404519 2.064740 2.261387 3.322251 20 O 3.090748 2.261384 3.322249 1.404519 2.064741 21 C 3.344647 2.288478 3.258630 2.288479 3.258633 22 H 2.695731 3.010420 3.916770 3.010417 3.916759 23 H 4.326800 2.977738 3.877654 2.977745 3.877671 11 12 13 14 15 11 H 0.000000 12 H 5.007128 0.000000 13 C 2.195240 3.542355 0.000000 14 H 2.489379 4.202338 1.108126 0.000000 15 H 2.538106 4.212224 1.112580 1.763826 0.000000 16 C 3.542351 2.195239 1.543637 2.182092 2.173007 17 H 4.202211 2.489437 2.182094 2.289129 2.877180 18 H 4.212346 2.538041 2.173006 2.877067 2.257088 19 O 4.780307 3.341003 4.391427 4.520665 5.474516 20 O 3.341101 4.780208 3.959917 3.884836 4.970071 21 C 4.403986 4.403925 4.714275 4.834486 5.760924 22 H 4.343283 4.343283 4.833315 5.176282 5.787666 23 H 5.321624 5.321557 5.708970 5.709038 6.771921 16 17 18 19 20 16 C 0.000000 17 H 1.108127 0.000000 18 H 1.112579 1.763822 0.000000 19 O 3.959847 3.884619 4.969965 0.000000 20 O 4.391285 4.520279 5.474427 2.334319 0.000000 21 C 4.714186 4.834202 5.760865 1.457539 1.457539 22 H 4.833268 5.176069 5.787685 2.083191 2.083193 23 H 5.708872 5.708733 6.771837 2.081441 2.081440 21 22 23 21 C 0.000000 22 H 1.096951 0.000000 23 H 1.097689 1.866705 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): 1.8289690 0.9704221 0.9114478 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 374.1948997293 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481355549298E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=5.81D-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=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.79D-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 -0.001200166 0.000038718 0.000517954 2 6 -0.004239809 0.000205470 0.002783114 3 6 -0.004238606 -0.000205411 0.002782336 4 6 -0.001199659 -0.000038476 0.000517539 5 1 -0.000057396 -0.000001943 0.000012863 6 1 -0.000057328 0.000001959 0.000012803 7 6 0.004414348 -0.000006977 -0.003255416 8 1 0.000412950 0.000000462 -0.000314076 9 6 0.004414238 0.000007433 -0.003255393 10 1 0.000412995 -0.000000406 -0.000314139 11 1 -0.000626288 -0.000009125 0.000425204 12 1 -0.000626476 0.000009106 0.000425286 13 6 -0.001787663 -0.000008155 0.000857303 14 1 0.000144831 0.000030005 0.000166528 15 1 -0.000160582 -0.000008006 -0.000233862 16 6 -0.001788345 0.000007925 0.000858149 17 1 0.000144704 -0.000029981 0.000166662 18 1 -0.000160622 0.000007916 -0.000233729 19 8 0.002774029 -0.000026123 -0.001346127 20 8 0.002772556 0.000025948 -0.001344813 21 6 0.000704870 -0.000000277 0.000524998 22 1 -0.000155945 0.000000037 -0.000012624 23 1 0.000103364 -0.000000100 0.000259439 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414348 RMS 0.001448618 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 = 0.003964360 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.89888 # 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 -0.665221 0.730781 1.451742 2 6 0 -1.302296 1.419554 0.491664 3 6 0 -1.302448 -1.419596 0.491424 4 6 0 -0.665278 -0.731056 1.451605 5 1 0 -0.082701 1.226807 2.224895 6 1 0 -0.082763 -1.227273 2.224639 7 6 0 0.853774 0.672937 -1.201492 8 1 0 0.343150 1.451201 -1.723658 9 6 0 0.853699 -0.672651 -1.201666 10 1 0 0.342974 -1.450722 -1.724020 11 1 0 -1.246519 -2.505073 0.431340 12 1 0 -1.246273 2.505038 0.431790 13 6 0 -2.171357 -0.771671 -0.546884 14 1 0 -1.891623 -1.143644 -1.552732 15 1 0 -3.212027 -1.128894 -0.383082 16 6 0 -2.171193 0.771901 -0.546824 17 1 0 -1.891223 1.143894 -1.552600 18 1 0 -3.211812 1.129332 -0.383161 19 8 0 1.770262 1.167098 -0.258965 20 8 0 1.770153 -1.167156 -0.259287 21 6 0 2.400665 -0.000141 0.344974 22 1 0 2.174622 -0.000277 1.418414 23 1 0 3.462608 -0.000154 0.067140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342393 0.000000 3 C 2.439752 2.839150 0.000000 4 C 1.461838 2.439754 1.342393 0.000000 5 H 1.087721 2.128063 3.390598 2.184171 0.000000 6 H 2.184171 3.390598 2.128064 1.087721 2.454080 7 C 3.057833 2.841276 3.448761 3.364169 3.594980 8 H 3.408662 2.759736 3.981966 3.982645 3.977785 9 C 3.364122 3.448623 2.841382 3.057867 4.028164 10 H 3.982572 3.981790 2.759815 3.408678 4.790020 11 H 3.442365 3.925487 1.088576 2.127420 4.300958 12 H 2.127418 1.088576 3.925489 3.442366 2.490582 13 C 2.918958 2.575911 1.500964 2.502774 4.004892 14 H 3.747585 3.331193 2.145193 3.271114 4.812661 15 H 3.648450 3.302551 2.120321 3.163902 4.705694 16 C 2.502780 1.500965 2.575914 2.918969 3.500167 17 H 3.271057 2.145190 3.331092 3.747483 4.188926 18 H 3.163990 2.120330 3.302666 3.648594 4.074652 19 O 3.008068 3.172978 4.086028 3.530000 3.099452 20 O 3.529991 4.085944 3.173039 3.008099 3.916030 21 C 3.340485 3.968497 3.968545 3.340490 3.347628 22 H 2.932621 3.868300 3.868307 2.932605 2.692889 23 H 4.414789 4.989999 4.990050 4.414794 4.327881 6 7 8 9 10 6 H 0.000000 7 C 4.028185 0.000000 8 H 4.790060 1.067281 0.000000 9 C 3.595015 1.345588 2.245859 0.000000 10 H 3.977825 2.245859 2.901923 1.067281 0.000000 11 H 2.490587 4.144529 4.777360 3.230386 2.878146 12 H 4.300954 3.230232 2.877984 4.144366 4.777160 13 C 3.500163 3.415673 3.556501 3.096694 2.858080 14 H 4.188974 3.310671 3.428796 2.807468 2.262092 15 H 4.074577 4.521850 4.592746 4.172334 3.813099 16 C 4.004903 3.096580 2.858025 3.415482 3.556245 17 H 4.812536 2.807149 2.261884 3.310225 3.428273 18 H 4.705863 4.172163 3.812910 4.521667 4.592503 19 O 3.915994 1.404458 2.064628 2.261294 3.322126 20 O 3.099485 2.261292 3.322125 1.404458 2.064629 21 C 3.347598 2.288550 3.258681 2.288552 3.258683 22 H 2.692825 3.010277 3.915826 3.010274 3.915817 23 H 4.327849 2.978001 3.878712 2.978007 3.878726 11 12 13 14 15 11 H 0.000000 12 H 5.010110 0.000000 13 C 2.194751 3.542655 0.000000 14 H 2.491223 4.203294 1.108308 0.000000 15 H 2.533845 4.211135 1.112400 1.764020 0.000000 16 C 3.542652 2.194750 1.543571 2.181587 2.173285 17 H 4.203168 2.491280 2.181589 2.287538 2.877128 18 H 4.211257 2.533782 2.173284 2.877015 2.258226 19 O 4.802326 3.371455 4.402055 4.519155 5.487275 20 O 3.371543 4.802231 3.971729 3.883576 4.983865 21 C 4.425392 4.425338 4.721658 4.830386 5.771175 22 H 4.353450 4.353453 4.831664 5.164237 5.790954 23 H 5.346320 5.346262 5.719600 5.709583 6.784357 16 17 18 19 20 16 C 0.000000 17 H 1.108309 0.000000 18 H 1.112398 1.764017 0.000000 19 O 3.971664 3.883363 4.983765 0.000000 20 O 4.401912 4.518771 5.487183 2.334254 0.000000 21 C 4.721572 4.830104 5.771116 1.457600 1.457601 22 H 4.831618 5.164025 5.790972 2.083237 2.083239 23 H 5.719504 5.709283 6.784275 2.081551 2.081550 21 22 23 21 C 0.000000 22 H 1.096982 0.000000 23 H 1.097686 1.866775 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): 1.8241034 0.9627784 0.9057418 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 373.6868568453 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490330768329E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=5.80D-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=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.64D-08 Max=8.98D-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 -0.001246214 0.000029514 0.000541332 2 6 -0.003713978 0.000142756 0.002398347 3 6 -0.003712921 -0.000142719 0.002397680 4 6 -0.001245760 -0.000029296 0.000540976 5 1 -0.000072057 -0.000001515 0.000022338 6 1 -0.000071996 0.000001532 0.000022286 7 6 0.003950473 -0.000004615 -0.002838722 8 1 0.000377517 -0.000000173 -0.000282618 9 6 0.003950370 0.000005007 -0.002838708 10 1 0.000377546 0.000000224 -0.000282661 11 1 -0.000534432 -0.000000301 0.000360619 12 1 -0.000534596 0.000000280 0.000360692 13 6 -0.001689831 -0.000007599 0.000814176 14 1 0.000102051 0.000025182 0.000150927 15 1 -0.000146140 -0.000006895 -0.000184149 16 6 -0.001690441 0.000007391 0.000814900 17 1 0.000101939 -0.000025156 0.000151038 18 1 -0.000146182 0.000006814 -0.000184032 19 8 0.002684385 -0.000020762 -0.001342011 20 8 0.002683087 0.000020636 -0.001340901 21 6 0.000641769 -0.000000250 0.000485083 22 1 -0.000156577 0.000000037 -0.000019813 23 1 0.000091990 -0.000000093 0.000253222 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950473 RMS 0.001304382 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 = 0.003942207 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15672 # 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 -0.669787 0.730819 1.453831 2 6 0 -1.315010 1.419970 0.499751 3 6 0 -1.315160 -1.420012 0.499509 4 6 0 -0.669843 -0.731094 1.453692 5 1 0 -0.086046 1.226766 2.226129 6 1 0 -0.086106 -1.227232 2.225871 7 6 0 0.867410 0.672911 -1.211229 8 1 0 0.358622 1.451154 -1.735157 9 6 0 0.867335 -0.672624 -1.211404 10 1 0 0.358447 -1.450674 -1.735521 11 1 0 -1.267879 -2.506245 0.445584 12 1 0 -1.267640 2.506209 0.446037 13 6 0 -2.177318 -0.771640 -0.543956 14 1 0 -1.887743 -1.142909 -1.547459 15 1 0 -3.219106 -1.129440 -0.389966 16 6 0 -2.177156 0.771870 -0.543894 17 1 0 -1.887347 1.143161 -1.547323 18 1 0 -3.218892 1.129875 -0.390040 19 8 0 1.777486 1.167076 -0.262608 20 8 0 1.777374 -1.167134 -0.262927 21 6 0 2.402908 -0.000142 0.346674 22 1 0 2.167713 -0.000276 1.418192 23 1 0 3.467142 -0.000158 0.077808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342203 0.000000 3 C 2.439941 2.839983 0.000000 4 C 1.461913 2.439943 1.342203 0.000000 5 H 1.087733 2.127924 3.390778 2.184192 0.000000 6 H 2.184192 3.390778 2.127925 1.087732 2.453998 7 C 3.077154 2.872022 3.474272 3.381743 3.609885 8 H 3.427266 2.792281 4.004856 3.998588 3.992476 9 C 3.381697 3.474138 2.872124 3.077185 4.041442 10 H 3.998518 4.004685 2.792357 3.427281 4.802180 11 H 3.442798 3.926871 1.088597 2.127226 4.301446 12 H 2.127225 1.088598 3.926873 3.442798 2.490354 13 C 2.919107 2.576055 1.500841 2.502944 4.005050 14 H 3.741927 3.329781 2.143529 3.264932 4.806396 15 H 3.655020 3.304038 2.121464 3.171198 4.712931 16 C 2.502949 1.500842 2.576058 2.919117 3.500386 17 H 3.264874 2.143526 3.329681 3.741823 4.182178 18 H 3.171284 2.121473 3.304152 3.655161 4.082701 19 O 3.020866 3.195103 4.103450 3.540925 3.109683 20 O 3.540915 4.103368 3.195156 3.020891 3.924091 21 C 3.346873 3.982847 3.982891 3.346876 3.351499 22 H 2.930389 3.871692 3.871697 2.930372 2.690321 23 H 4.420628 5.006374 5.006418 4.420629 4.329639 6 7 8 9 10 6 H 0.000000 7 C 4.041460 0.000000 8 H 4.802216 1.067252 0.000000 9 C 3.609917 1.345536 2.245783 0.000000 10 H 3.992516 2.245782 2.901828 1.067252 0.000000 11 H 2.490358 4.172712 4.802306 3.266024 2.918285 12 H 4.301443 3.265877 2.918129 4.172555 4.802112 13 C 3.500382 3.435456 3.576418 3.118526 2.882884 14 H 4.182228 3.316794 3.436648 2.815059 2.274963 15 H 4.082628 4.541207 4.611848 4.193142 3.835700 16 C 4.005059 3.118415 2.882829 3.435267 3.576165 17 H 4.806269 2.814744 2.274757 3.316352 3.436130 18 H 4.713098 4.192974 3.835514 4.541023 4.611605 19 O 3.924056 1.404393 2.064528 2.261213 3.322011 20 O 3.109709 2.261211 3.322010 1.404393 2.064530 21 C 3.351466 2.288628 3.258740 2.288629 3.258742 22 H 2.690255 3.009622 3.914469 3.009620 3.914461 23 H 4.329603 2.978799 3.880211 2.978804 3.880224 11 12 13 14 15 11 H 0.000000 12 H 5.012454 0.000000 13 C 2.194338 3.542866 0.000000 14 H 2.493018 4.204119 1.108473 0.000000 15 H 2.530024 4.210115 1.112230 1.764228 0.000000 16 C 3.542864 2.194338 1.543510 2.181119 2.173553 17 H 4.203995 2.493075 2.181121 2.286070 2.877111 18 H 4.210235 2.529962 2.173551 2.876999 2.259315 19 O 4.823803 3.401213 4.413418 4.518935 5.500558 20 O 3.401290 4.823711 3.984343 3.883773 4.998237 21 C 4.445786 4.445739 4.729367 4.827354 5.781435 22 H 4.362241 4.362248 4.829527 5.152419 5.793295 23 H 5.369931 5.369881 5.730768 5.711581 6.797058 16 17 18 19 20 16 C 0.000000 17 H 1.108474 0.000000 18 H 1.112228 1.764225 0.000000 19 O 3.984282 3.883564 4.998141 0.000000 20 O 4.413274 4.518552 5.500462 2.334209 0.000000 21 C 4.729281 4.827075 5.781377 1.457661 1.457661 22 H 4.829481 5.152208 5.793312 2.083285 2.083287 23 H 5.730675 5.711285 6.796977 2.081646 2.081645 21 22 23 21 C 0.000000 22 H 1.097026 0.000000 23 H 1.097671 1.866854 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): 1.8194066 0.9550106 0.8998919 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 373.1731070108 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498360349767E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=5.79D-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=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-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 -0.001274933 0.000021993 0.000562264 2 6 -0.003242236 0.000097678 0.002056108 3 6 -0.003241307 -0.000097658 0.002055532 4 6 -0.001274529 -0.000021799 0.000561958 5 1 -0.000083412 -0.000001287 0.000030498 6 1 -0.000083358 0.000001302 0.000030454 7 6 0.003534716 -0.000003103 -0.002477567 8 1 0.000343138 -0.000000644 -0.000252537 9 6 0.003534605 0.000003440 -0.002477541 10 1 0.000343156 0.000000689 -0.000252568 11 1 -0.000452193 0.000004658 0.000302466 12 1 -0.000452340 -0.000004677 0.000302531 13 6 -0.001592257 -0.000006804 0.000770997 14 1 0.000065460 0.000020866 0.000135191 15 1 -0.000134024 -0.000005888 -0.000140875 16 6 -0.001592797 0.000006619 0.000771610 17 1 0.000065363 -0.000020844 0.000135282 18 1 -0.000134063 0.000005817 -0.000140776 19 8 0.002579099 -0.000016970 -0.001316382 20 8 0.002577962 0.000016881 -0.001315458 21 6 0.000587067 -0.000000219 0.000441872 22 1 -0.000153563 0.000000033 -0.000026965 23 1 0.000080444 -0.000000083 0.000243908 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534716 RMS 0.001175742 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 = 0.003871208 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.41456 # 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 -0.674976 0.730846 1.456224 2 6 0 -1.327385 1.420282 0.507479 3 6 0 -1.327530 -1.420324 0.507235 4 6 0 -0.675030 -0.731119 1.456084 5 1 0 -0.090274 1.226725 2.227851 6 1 0 -0.090331 -1.227189 2.227591 7 6 0 0.881036 0.672891 -1.220727 8 1 0 0.374278 1.451100 -1.746618 9 6 0 0.880960 -0.672603 -1.220901 10 1 0 0.374103 -1.450618 -1.746984 11 1 0 -1.287999 -2.507145 0.458867 12 1 0 -1.287766 2.507109 0.459323 13 6 0 -2.183584 -0.771613 -0.540870 14 1 0 -1.885072 -1.142236 -1.542156 15 1 0 -3.226291 -1.129953 -0.395746 16 6 0 -2.183424 0.771841 -0.540806 17 1 0 -1.884680 1.142489 -1.542014 18 1 0 -3.226079 1.130385 -0.395816 19 8 0 1.785203 1.167061 -0.266573 20 8 0 1.785087 -1.167119 -0.266890 21 6 0 2.405205 -0.000143 0.348388 22 1 0 2.160196 -0.000274 1.417762 23 1 0 3.471804 -0.000161 0.089172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.440069 2.840605 0.000000 4 C 1.461965 2.440071 1.342042 0.000000 5 H 1.087741 2.127813 3.390898 2.184197 0.000000 6 H 2.184197 3.390898 2.127813 1.087741 2.453914 7 C 3.096869 2.902138 3.499309 3.399692 3.625308 8 H 3.446433 2.824457 4.027540 4.015026 4.007812 9 C 3.399647 3.499178 2.902235 3.096898 4.055198 10 H 4.014958 4.027372 2.824531 3.446448 4.814885 11 H 3.443123 3.927925 1.088615 2.127073 4.301817 12 H 2.127072 1.088615 3.927926 3.443124 2.490193 13 C 2.919189 2.576144 1.500726 2.503039 4.005136 14 H 3.736716 3.328440 2.142005 3.259243 4.800648 15 H 3.660816 3.305353 2.122494 3.177622 4.719301 16 C 2.503043 1.500726 2.576147 2.919198 3.500522 17 H 3.259182 2.142002 3.328340 3.736611 4.175988 18 H 3.177705 2.122503 3.305465 3.660954 4.089766 19 O 3.034929 3.217371 4.120976 3.552940 3.121398 20 O 3.552929 4.120895 3.217417 3.034948 3.933344 21 C 3.353977 3.996891 3.996931 3.353977 3.356337 22 H 2.928176 3.874250 3.874253 2.928158 2.688193 23 H 4.427075 5.022435 5.022475 4.427074 4.332159 6 7 8 9 10 6 H 0.000000 7 C 4.055213 0.000000 8 H 4.814918 1.067227 0.000000 9 C 3.625337 1.345495 2.245712 0.000000 10 H 4.007850 2.245711 2.901718 1.067227 0.000000 11 H 2.490196 4.199806 4.826492 3.300234 2.957128 12 H 4.301814 3.300094 2.956978 4.199654 4.826303 13 C 3.500519 3.455531 3.596796 3.140649 2.908182 14 H 4.176039 3.324057 3.445556 2.823949 2.289307 15 H 4.089694 4.560809 4.631499 4.214209 3.858952 16 C 4.005145 3.140541 2.908129 3.455344 3.596545 17 H 4.800519 2.823638 2.289103 3.323618 3.445042 18 H 4.719463 4.214044 3.858768 4.560624 4.631257 19 O 3.933309 1.404326 2.064442 2.261142 3.321906 20 O 3.121416 2.261140 3.321905 1.404325 2.064443 21 C 3.356300 2.288709 3.258807 2.288710 3.258809 22 H 2.688125 3.008492 3.912710 3.008490 3.912702 23 H 4.332118 2.980087 3.882133 2.980091 3.882144 11 12 13 14 15 11 H 0.000000 12 H 5.014254 0.000000 13 C 2.193996 3.543006 0.000000 14 H 2.494707 4.204808 1.108623 0.000000 15 H 2.526658 4.209186 1.112073 1.764448 0.000000 16 C 3.543005 2.193995 1.543454 2.180690 2.173807 17 H 4.204685 2.494764 2.180692 2.284725 2.877124 18 H 4.209306 2.526596 2.173805 2.877012 2.260338 19 O 4.844648 3.430130 4.425491 4.520053 5.514348 20 O 3.430197 4.844560 3.997730 3.885484 5.013173 21 C 4.465089 4.465048 4.737397 4.825454 5.791715 22 H 4.369660 4.369670 4.826969 5.140951 5.794759 23 H 5.392343 5.392302 5.742431 5.715040 6.809997 16 17 18 19 20 16 C 0.000000 17 H 1.108624 0.000000 18 H 1.112072 1.764445 0.000000 19 O 3.997674 3.885279 5.013082 0.000000 20 O 4.425345 4.519671 5.514248 2.334180 0.000000 21 C 4.737314 4.825178 5.791657 1.457719 1.457720 22 H 4.826923 5.140740 5.794774 2.083334 2.083335 23 H 5.742340 5.714748 6.809918 2.081727 2.081726 21 22 23 21 C 0.000000 22 H 1.097083 0.000000 23 H 1.097646 1.866941 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): 1.8148649 0.9471376 0.8939101 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 372.6541386331 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000335 0.000000 0.000209 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505550782693E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=5.77D-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=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-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 -0.001285689 0.000015800 0.000578679 2 6 -0.002823239 0.000065852 0.001755258 3 6 -0.002822420 -0.000065843 0.001754757 4 6 -0.001285323 -0.000015631 0.000578414 5 1 -0.000091662 -0.000001160 0.000037225 6 1 -0.000091615 0.000001174 0.000037189 7 6 0.003163077 -0.000002156 -0.002165262 8 1 0.000310427 -0.000000984 -0.000224450 9 6 0.003162959 0.000002448 -0.002165227 10 1 0.000310431 0.000001024 -0.000224467 11 1 -0.000379840 0.000006766 0.000251115 12 1 -0.000379969 -0.000006785 0.000251172 13 6 -0.001495016 -0.000005777 0.000726954 14 1 0.000035019 0.000017047 0.000119783 15 1 -0.000123692 -0.000005009 -0.000104101 16 6 -0.001495483 0.000005612 0.000727461 17 1 0.000034938 -0.000017027 0.000119859 18 1 -0.000123730 0.000004947 -0.000104019 19 8 0.002459652 -0.000014643 -0.001272294 20 8 0.002458664 0.000014581 -0.001271529 21 6 0.000540653 -0.000000192 0.000395572 22 1 -0.000147228 0.000000029 -0.000033801 23 1 0.000069086 -0.000000073 0.000231711 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163077 RMS 0.001060958 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 = 0.003795995 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.67240 # 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 -0.680782 0.730863 1.458936 2 6 0 -1.339387 1.420510 0.514829 3 6 0 -1.339529 -1.420552 0.514583 4 6 0 -0.680834 -0.731136 1.458795 5 1 0 -0.095372 1.226679 2.230076 6 1 0 -0.095427 -1.227143 2.229814 7 6 0 0.894635 0.672876 -1.229991 8 1 0 0.390035 1.451042 -1.757975 9 6 0 0.894559 -0.672587 -1.230165 10 1 0 0.389860 -1.450557 -1.758342 11 1 0 -1.306802 -2.507821 0.471124 12 1 0 -1.306576 2.507785 0.471583 13 6 0 -2.190137 -0.771589 -0.537637 14 1 0 -1.883620 -1.141625 -1.536867 15 1 0 -3.233591 -1.130428 -0.400409 16 6 0 -2.189979 0.771816 -0.537571 17 1 0 -1.883232 1.141878 -1.536722 18 1 0 -3.233379 1.130856 -0.400476 19 8 0 1.793373 1.167053 -0.270824 20 8 0 1.793254 -1.167111 -0.271138 21 6 0 2.407572 -0.000144 0.350080 22 1 0 2.152199 -0.000273 1.417096 23 1 0 3.476569 -0.000165 0.101091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341906 0.000000 3 C 2.440151 2.841062 0.000000 4 C 1.461999 2.440153 1.341906 0.000000 5 H 1.087747 2.127725 3.390969 2.184188 0.000000 6 H 2.184188 3.390969 2.127725 1.087747 2.453821 7 C 3.116991 2.931588 3.523843 3.418029 3.641274 8 H 3.466096 2.856129 4.049933 4.031907 4.023743 9 C 3.417987 3.523716 2.931680 3.117018 4.069452 10 H 4.031842 4.049769 2.856199 3.466111 4.828097 11 H 3.443363 3.928709 1.088629 2.126956 4.302088 12 H 2.126955 1.088629 3.928710 3.443363 2.490090 13 C 2.919216 2.576191 1.500618 2.503073 4.005165 14 H 3.732006 3.327188 2.140627 3.254103 4.795472 15 H 3.665843 3.306502 2.123406 3.183181 4.724809 16 C 2.503077 1.500619 2.576193 2.919223 3.500592 17 H 3.254042 2.140623 3.327088 3.731899 4.170420 18 H 3.183263 2.123415 3.306613 3.665978 4.095861 19 O 3.050209 3.239703 4.138555 3.566007 3.134552 20 O 3.565994 4.138474 3.239741 3.050222 3.943756 21 C 3.361824 4.010623 4.010659 3.361822 3.362172 22 H 2.926104 3.876065 3.876065 2.926085 2.686619 23 H 4.434153 5.038147 5.038182 4.434149 4.335491 6 7 8 9 10 6 H 0.000000 7 C 4.069465 0.000000 8 H 4.828127 1.067207 0.000000 9 C 3.641299 1.345463 2.245646 0.000000 10 H 4.023780 2.245645 2.901599 1.067207 0.000000 11 H 2.490092 4.225748 4.849817 3.332935 2.994492 12 H 4.302086 3.332802 2.994348 4.225601 4.849632 13 C 3.500590 3.475867 3.617540 3.163028 2.933855 14 H 4.170472 3.332459 3.455475 2.834138 2.305038 15 H 4.095791 4.580650 4.651626 4.235532 3.882764 16 C 4.005172 3.162923 2.933804 3.475682 3.617292 17 H 4.795342 2.833830 2.304838 3.332024 3.454965 18 H 4.724969 4.235368 3.882583 4.580465 4.651383 19 O 3.943720 1.404258 2.064370 2.261078 3.321812 20 O 3.134563 2.261076 3.321811 1.404258 2.064372 21 C 3.362132 2.288790 3.258879 2.288791 3.258881 22 H 2.686548 3.006936 3.910577 3.006934 3.910571 23 H 4.335446 2.981803 3.884434 2.981807 3.884443 11 12 13 14 15 11 H 0.000000 12 H 5.015606 0.000000 13 C 2.193714 3.543091 0.000000 14 H 2.496245 4.205358 1.108756 0.000000 15 H 2.523746 4.208366 1.111931 1.764676 0.000000 16 C 3.543090 2.193713 1.543405 2.180299 2.174045 17 H 4.205237 2.496301 2.180302 2.283503 2.877159 18 H 4.208486 2.523686 2.174043 2.877048 2.261284 19 O 4.864799 3.458094 4.438228 4.522513 5.528614 20 O 3.458151 4.864714 4.011841 3.888717 5.028641 21 C 4.483266 4.483231 4.745746 4.824715 5.802025 22 H 4.375768 4.375782 4.824084 5.129952 5.795455 23 H 5.413493 5.413460 5.754531 5.719918 6.823140 16 17 18 19 20 16 C 0.000000 17 H 1.108757 0.000000 18 H 1.111930 1.764674 0.000000 19 O 4.011790 3.888516 5.028554 0.000000 20 O 4.438082 4.522133 5.528510 2.334163 0.000000 21 C 4.745664 4.824441 5.801967 1.457776 1.457776 22 H 4.824039 5.129742 5.795470 2.083382 2.083383 23 H 5.754443 5.719630 6.823063 2.081795 2.081794 21 22 23 21 C 0.000000 22 H 1.097150 0.000000 23 H 1.097611 1.867036 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): 1.8104667 0.9391815 0.8878123 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 372.1307004483 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511998140071E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=3.93D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.76D-08 Max=8.09D-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=2.81D-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 -0.001278799 0.000010768 0.000588720 2 6 -0.002454904 0.000043817 0.001494113 3 6 -0.002454177 -0.000043816 0.001493676 4 6 -0.001278476 -0.000010625 0.000588495 5 1 -0.000097030 -0.000001073 0.000042432 6 1 -0.000096985 0.000001086 0.000042399 7 6 0.002831419 -0.000001577 -0.001895503 8 1 0.000279799 -0.000001217 -0.000198714 9 6 0.002831288 0.000001833 -0.001895452 10 1 0.000279796 0.000001252 -0.000198723 11 1 -0.000317303 0.000006986 0.000206690 12 1 -0.000317417 -0.000007003 0.000206742 13 6 -0.001398111 -0.000004632 0.000681679 14 1 0.000010531 0.000013709 0.000105147 15 1 -0.000114622 -0.000004252 -0.000073688 16 6 -0.001398510 0.000004486 0.000682093 17 1 0.000010465 -0.000013692 0.000105209 18 1 -0.000114655 0.000004198 -0.000073623 19 8 0.002328097 -0.000013498 -0.001213071 20 8 0.002327244 0.000013454 -0.001212447 21 6 0.000502080 -0.000000165 0.000346843 22 1 -0.000138025 0.000000028 -0.000039994 23 1 0.000058297 -0.000000066 0.000216978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831419 RMS 0.000958301 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 = 0.003776461 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.93025 # 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 -0.687181 0.730874 1.461970 2 6 0 -1.351001 1.420673 0.521798 3 6 0 -1.351140 -1.420715 0.521550 4 6 0 -0.687232 -0.731146 1.461828 5 1 0 -0.101308 1.226628 2.232804 6 1 0 -0.101360 -1.227091 2.232540 7 6 0 0.908195 0.672864 -1.239032 8 1 0 0.405824 1.450979 -1.769178 9 6 0 0.908118 -0.672574 -1.239205 10 1 0 0.405650 -1.450493 -1.769545 11 1 0 -1.324272 -2.508319 0.482334 12 1 0 -1.324052 2.508282 0.482796 13 6 0 -2.196952 -0.771567 -0.534274 14 1 0 -1.883354 -1.141074 -1.531633 15 1 0 -3.241004 -1.130860 -0.403985 16 6 0 -2.196796 0.771794 -0.534206 17 1 0 -1.882970 1.141328 -1.531485 18 1 0 -3.240795 1.131286 -0.404048 19 8 0 1.801946 1.167048 -0.275317 20 8 0 1.801824 -1.167106 -0.275628 21 6 0 2.410030 -0.000144 0.351712 22 1 0 2.143879 -0.000272 1.416167 23 1 0 3.481412 -0.000169 0.113397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341791 0.000000 3 C 2.440198 2.841389 0.000000 4 C 1.462020 2.440199 1.341791 0.000000 5 H 1.087752 2.127658 3.391002 2.184168 0.000000 6 H 2.184168 3.391002 2.127658 1.087752 2.453718 7 C 3.137515 2.960356 3.547861 3.436754 3.657785 8 H 3.486192 2.887201 4.071976 4.049178 4.040220 9 C 3.436713 3.547737 2.960443 3.137540 4.084208 10 H 4.049115 4.071815 2.887267 3.486205 4.841774 11 H 3.443536 3.929281 1.088642 2.126869 4.302279 12 H 2.126868 1.088642 3.929282 3.443536 2.490034 13 C 2.919200 2.576206 1.500519 2.503061 4.005150 14 H 3.727825 3.326038 2.139395 3.249548 4.790896 15 H 3.670130 3.307493 2.124198 3.187912 4.729492 16 C 2.503064 1.500519 2.576209 2.919206 3.500612 17 H 3.249485 2.139391 3.325937 3.727716 4.165508 18 H 3.187992 2.124207 3.307603 3.670263 4.101031 19 O 3.066621 3.262023 4.156136 3.580058 3.149062 20 O 3.580045 4.156056 3.262054 3.066630 3.955263 21 C 3.370427 4.024054 4.024086 3.370423 3.369020 22 H 2.924308 3.877263 3.877262 2.924287 2.685711 23 H 4.441874 5.053494 5.053524 4.441868 4.339677 6 7 8 9 10 6 H 0.000000 7 C 4.084219 0.000000 8 H 4.841802 1.067190 0.000000 9 C 3.657807 1.345438 2.245584 0.000000 10 H 4.040254 2.245583 2.901472 1.067190 0.000000 11 H 2.490036 4.250522 4.872226 3.364108 3.030278 12 H 4.302277 3.363983 3.030141 4.250379 4.872044 13 C 3.500610 3.496427 3.638564 3.185622 2.959792 14 H 4.165562 3.341966 3.466339 2.845580 2.322042 15 H 4.100962 4.600715 4.672152 4.257093 3.907046 16 C 4.005156 3.185520 2.959743 3.496243 3.638316 17 H 4.790764 2.845275 2.321844 3.341533 3.465832 18 H 4.729650 4.256931 3.906868 4.600530 4.671907 19 O 3.955227 1.404192 2.064315 2.261021 3.321729 20 O 3.149067 2.261020 3.321728 1.404191 2.064316 21 C 3.368975 2.288867 3.258953 2.288868 3.258954 22 H 2.685637 3.005014 3.908118 3.005012 3.908113 23 H 4.339627 2.983871 3.887050 2.983874 3.887059 11 12 13 14 15 11 H 0.000000 12 H 5.016601 0.000000 13 C 2.193483 3.543134 0.000000 14 H 2.497598 4.205776 1.108875 0.000000 15 H 2.521272 4.207665 1.111806 1.764911 0.000000 16 C 3.543133 2.193483 1.543361 2.179947 2.174263 17 H 4.205655 2.497655 2.179950 2.282402 2.877213 18 H 4.207785 2.521213 2.174262 2.877101 2.262146 19 O 4.884219 3.485041 4.451569 4.526278 5.543310 20 O 3.485088 4.884137 4.026607 3.893426 5.044592 21 C 4.500335 4.500306 4.754403 4.825127 5.812382 22 H 4.380687 4.380705 4.820989 5.119528 5.795529 23 H 5.433372 5.433348 5.767006 5.726125 6.836448 16 17 18 19 20 16 C 0.000000 17 H 1.108876 0.000000 18 H 1.111804 1.764908 0.000000 19 O 4.026560 3.893228 5.044510 0.000000 20 O 4.451422 4.525898 5.543203 2.334153 0.000000 21 C 4.754322 4.824856 5.812325 1.457830 1.457830 22 H 4.820944 5.119318 5.795543 2.083428 2.083429 23 H 5.766920 5.725840 6.836374 2.081850 2.081849 21 22 23 21 C 0.000000 22 H 1.097225 0.000000 23 H 1.097567 1.867138 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): 1.8062016 0.9311665 0.8816171 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 371.6037158302 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000377 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517787283334E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=5.72D-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=8.52D-08 Max=7.84D-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 -0.001255429 0.000006804 0.000591067 2 6 -0.002134309 0.000028880 0.001270355 3 6 -0.002133664 -0.000028884 0.001269970 4 6 -0.001255135 -0.000006684 0.000590871 5 1 -0.000099776 -0.000001005 0.000046079 6 1 -0.000099736 0.000001017 0.000046052 7 6 0.002535625 -0.000001222 -0.001662457 8 1 0.000251509 -0.000001363 -0.000175486 9 6 0.002535490 0.000001447 -0.001662401 10 1 0.000251497 0.000001394 -0.000175487 11 1 -0.000264200 0.000006142 0.000169044 12 1 -0.000264301 -0.000006157 0.000169091 13 6 -0.001301645 -0.000003498 0.000635197 14 1 -0.000008380 0.000010877 0.000091642 15 1 -0.000106360 -0.000003588 -0.000049303 16 6 -0.001301976 0.000003369 0.000635528 17 1 -0.000008431 -0.000010864 0.000091693 18 1 -0.000106389 0.000003542 -0.000049256 19 8 0.002186903 -0.000013191 -0.001142179 20 8 0.002186167 0.000013161 -0.001141668 21 6 0.000470624 -0.000000144 0.000296688 22 1 -0.000126524 0.000000026 -0.000045219 23 1 0.000048441 -0.000000058 0.000200181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535625 RMS 0.000866129 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 = 0.003863080 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.18809 # 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 -0.694137 0.730879 1.465317 2 6 0 -1.362233 1.420788 0.528396 3 6 0 -1.362368 -1.420830 0.528146 4 6 0 -0.694186 -0.731151 1.465174 5 1 0 -0.108028 1.226571 2.236016 6 1 0 -0.108078 -1.227034 2.235751 7 6 0 0.921705 0.672856 -1.247860 8 1 0 0.421595 1.450914 -1.780195 9 6 0 0.921627 -0.672564 -1.248034 10 1 0 0.421419 -1.450426 -1.780563 11 1 0 -1.340450 -2.508679 0.492526 12 1 0 -1.340236 2.508643 0.492992 13 6 0 -2.203997 -0.771548 -0.530804 14 1 0 -1.884199 -1.140582 -1.526486 15 1 0 -3.248526 -1.131249 -0.406543 16 6 0 -2.203842 0.771774 -0.530734 17 1 0 -1.883818 1.140837 -1.526333 18 1 0 -3.248318 1.131672 -0.406604 19 8 0 1.810864 1.167044 -0.280001 20 8 0 1.810740 -1.167102 -0.280311 21 6 0 2.412604 -0.000145 0.353241 22 1 0 2.135415 -0.000270 1.414959 23 1 0 3.486315 -0.000173 0.125899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341695 0.000000 3 C 2.440220 2.841618 0.000000 4 C 1.462030 2.440221 1.341695 0.000000 5 H 1.087755 2.127607 3.391006 2.184137 0.000000 6 H 2.184137 3.391006 2.127608 1.087755 2.453605 7 C 3.158424 2.988455 3.571373 3.455849 3.674826 8 H 3.506659 2.917627 4.093638 4.066792 4.057189 9 C 3.455809 3.571252 2.988537 3.158446 4.099452 10 H 4.066729 4.093479 2.917689 3.506670 4.855876 11 H 3.443658 3.929691 1.088653 2.126806 4.302408 12 H 2.126806 1.088653 3.929692 3.443658 2.490016 13 C 2.919154 2.576200 1.500427 2.503015 4.005104 14 H 3.724177 3.324997 2.138307 3.245580 4.786921 15 H 3.673729 3.308339 2.124875 3.191873 4.733409 16 C 2.503018 1.500427 2.576202 2.919160 3.500597 17 H 3.245516 2.138303 3.324896 3.724067 4.161256 18 H 3.191952 2.124884 3.308448 3.673860 4.105346 19 O 3.084056 3.284271 4.173679 3.595004 3.164812 20 O 3.594991 4.173600 3.284295 3.084060 3.967776 21 C 3.379785 4.037217 4.037245 3.379779 3.376871 22 H 2.922923 3.878007 3.878004 2.922901 2.685575 23 H 4.450242 5.068486 5.068510 4.450233 4.344744 6 7 8 9 10 6 H 0.000000 7 C 4.099461 0.000000 8 H 4.855901 1.067176 0.000000 9 C 3.674845 1.345419 2.245525 0.000000 10 H 4.057221 2.245525 2.901339 1.067176 0.000000 11 H 2.490017 4.274161 4.893715 3.393798 3.064476 12 H 4.302406 3.393679 3.064346 4.274023 4.893537 13 C 3.500595 3.517169 3.659787 3.208386 2.985896 14 H 4.161310 3.352504 3.478060 2.858188 2.340178 15 H 4.105277 4.620978 4.693003 4.278864 3.931705 16 C 4.005109 3.208286 2.985850 3.516986 3.659541 17 H 4.786788 2.857886 2.339983 3.352073 3.477555 18 H 4.733565 4.278705 3.931530 4.620791 4.692756 19 O 3.967739 1.404128 2.064275 2.260970 3.321654 20 O 3.164810 2.260968 3.321654 1.404128 2.064277 21 C 3.376823 2.288937 3.259024 2.288938 3.259025 22 H 2.685499 3.002798 3.905397 3.002797 3.905393 23 H 4.344689 2.986203 3.889905 2.986206 3.889912 11 12 13 14 15 11 H 0.000000 12 H 5.017322 0.000000 13 C 2.193295 3.543147 0.000000 14 H 2.498752 4.206070 1.108981 0.000000 15 H 2.519205 4.207083 1.111696 1.765148 0.000000 16 C 3.543146 2.193295 1.543322 2.179633 2.174462 17 H 4.205950 2.498809 2.179635 2.281419 2.877279 18 H 4.207202 2.519146 2.174461 2.877168 2.262921 19 O 4.902909 3.510960 4.465439 4.531264 5.558380 20 O 3.510997 4.902831 4.041945 3.899516 5.060967 21 C 4.516365 4.516343 4.763360 4.826643 5.822805 22 H 4.384590 4.384612 4.817816 5.109766 5.795153 23 H 5.452035 5.452019 5.779786 5.733527 6.849884 16 17 18 19 20 16 C 0.000000 17 H 1.108982 0.000000 18 H 1.111695 1.765146 0.000000 19 O 4.041901 3.899321 5.060889 0.000000 20 O 4.465290 4.530884 5.558271 2.334146 0.000000 21 C 4.763280 4.826373 5.822749 1.457881 1.457881 22 H 4.817772 5.109555 5.795167 2.083470 2.083471 23 H 5.779702 5.733245 6.849811 2.081895 2.081894 21 22 23 21 C 0.000000 22 H 1.097306 0.000000 23 H 1.097516 1.867246 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): 1.8020615 0.9231164 0.8753433 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 371.0741749655 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000395 0.000000 0.000255 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522991759313E-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=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-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=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-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 -0.001217388 0.000003830 0.000585098 2 6 -0.001857741 0.000018955 0.001080971 3 6 -0.001857166 -0.000018964 0.001080631 4 6 -0.001217119 -0.000003730 0.000584923 5 1 -0.000100206 -0.000000943 0.000048211 6 1 -0.000100168 0.000000953 0.000048186 7 6 0.002271706 -0.000000996 -0.001460870 8 1 0.000225656 -0.000001440 -0.000154751 9 6 0.002271569 0.000001196 -0.001460810 10 1 0.000225641 0.000001467 -0.000154748 11 1 -0.000219855 0.000004863 0.000137788 12 1 -0.000219945 -0.000004876 0.000137831 13 6 -0.001205913 -0.000002498 0.000587858 14 1 -0.000022236 0.000008523 0.000079506 15 1 -0.000098571 -0.000003020 -0.000030435 16 6 -0.001206181 0.000002382 0.000588114 17 1 -0.000022270 -0.000008514 0.000079548 18 1 -0.000098594 0.000002982 -0.000030404 19 8 0.002038854 -0.000013350 -0.001063058 20 8 0.002038218 0.000013331 -0.001062640 21 6 0.000445263 -0.000000123 0.000246367 22 1 -0.000113365 0.000000024 -0.000049210 23 1 0.000039809 -0.000000051 0.000181895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271706 RMS 0.000782958 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 = 0.004066821 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.44595 # 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 -0.701600 0.730881 1.468957 2 6 0 -1.373104 1.420866 0.534650 3 6 0 -1.373236 -1.420908 0.534398 4 6 0 -0.701647 -0.731152 1.468813 5 1 0 -0.115464 1.226510 2.239680 6 1 0 -0.115511 -1.226971 2.239413 7 6 0 0.935159 0.672849 -1.256491 8 1 0 0.437310 1.450846 -1.791011 9 6 0 0.935080 -0.672556 -1.256664 10 1 0 0.437133 -1.450356 -1.791378 11 1 0 -1.355430 -2.508938 0.501770 12 1 0 -1.355222 2.508901 0.502238 13 6 0 -2.211235 -0.771531 -0.527250 14 1 0 -1.886044 -1.140145 -1.521443 15 1 0 -3.256145 -1.131596 -0.408188 16 6 0 -2.211082 0.771757 -0.527179 17 1 0 -1.885665 1.140401 -1.521288 18 1 0 -3.255938 1.132016 -0.408248 19 8 0 1.820065 1.167039 -0.284829 20 8 0 1.819938 -1.167098 -0.285137 21 6 0 2.415322 -0.000146 0.354627 22 1 0 2.126991 -0.000269 1.413462 23 1 0 3.491268 -0.000177 0.138402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341614 0.000000 3 C 2.440224 2.841774 0.000000 4 C 1.462033 2.440225 1.341614 0.000000 5 H 1.087757 2.127572 3.390988 2.184099 0.000000 6 H 2.184099 3.390988 2.127572 1.087757 2.453481 7 C 3.179687 3.015923 3.594411 3.475289 3.692365 8 H 3.527443 2.947405 4.114921 4.084702 4.074599 9 C 3.475250 3.594292 3.016000 3.179707 4.115157 10 H 4.084641 4.114764 2.947463 3.527452 4.870359 11 H 3.443744 3.929981 1.088664 2.126764 4.302489 12 H 2.126763 1.088664 3.929982 3.443744 2.490027 13 C 2.919090 2.576180 1.500343 2.502949 4.005038 14 H 3.721040 3.324065 2.137354 3.242176 4.783519 15 H 3.676710 3.309055 2.125445 3.195145 4.736638 16 C 2.502952 1.500344 2.576182 2.919095 3.500561 17 H 3.242110 2.137349 3.323963 3.720929 4.157632 18 H 3.195224 2.125454 3.309164 3.676840 4.108896 19 O 3.102385 3.306403 4.191155 3.610737 3.181659 20 O 3.610723 4.191077 3.306420 3.102383 3.981185 21 C 3.389887 4.050167 4.050192 3.389878 3.385703 22 H 2.922086 3.878480 3.878474 2.922062 2.686304 23 H 4.459256 5.083158 5.083178 4.459244 4.350706 6 7 8 9 10 6 H 0.000000 7 C 4.115163 0.000000 8 H 4.870383 1.067166 0.000000 9 C 3.692380 1.345405 2.245470 0.000000 10 H 4.074628 2.245470 2.901202 1.067166 0.000000 11 H 2.490028 4.296748 4.914331 3.422108 3.097160 12 H 4.302488 3.421996 3.097038 4.296614 4.914156 13 C 3.500559 3.538053 3.681147 3.231275 3.012088 14 H 4.157687 3.363976 3.490541 2.871845 2.359290 15 H 4.108828 4.641408 4.714108 4.300814 3.956656 16 C 4.005042 3.231178 3.012045 3.537870 3.680900 17 H 4.783384 2.871544 2.359097 3.363546 3.490037 18 H 4.736793 4.300656 3.956485 4.641220 4.713860 19 O 3.981148 1.404069 2.064253 2.260923 3.321588 20 O 3.181650 2.260922 3.321588 1.404069 2.064254 21 C 3.385651 2.288996 3.259090 2.288997 3.259091 22 H 2.686226 3.000367 3.902487 3.000366 3.902483 23 H 4.350647 2.988710 3.892911 2.988712 3.892918 11 12 13 14 15 11 H 0.000000 12 H 5.017838 0.000000 13 C 2.193141 3.543140 0.000000 14 H 2.499707 4.206257 1.109074 0.000000 15 H 2.517502 4.206614 1.111602 1.765385 0.000000 16 C 3.543139 2.193140 1.543288 2.179353 2.174642 17 H 4.206136 2.499764 2.179356 2.280546 2.877355 18 H 4.206733 2.517443 2.174640 2.877244 2.263611 19 O 4.920905 3.535890 4.479755 4.537352 5.573764 20 O 3.535918 4.920830 4.057764 3.906851 5.077698 21 C 4.531474 4.531458 4.772606 4.829181 5.833318 22 H 4.387694 4.387719 4.814709 5.100729 5.794520 23 H 5.469589 5.469581 5.792808 5.741960 6.863414 16 17 18 19 20 16 C 0.000000 17 H 1.109075 0.000000 18 H 1.111601 1.765383 0.000000 19 O 4.057724 3.906657 5.077624 0.000000 20 O 4.479605 4.536971 5.573652 2.334137 0.000000 21 C 4.772528 4.828911 5.833263 1.457929 1.457929 22 H 4.814664 5.100519 5.794534 2.083508 2.083509 23 H 5.792726 5.741680 6.863343 2.081931 2.081931 21 22 23 21 C 0.000000 22 H 1.097391 0.000000 23 H 1.097458 1.867359 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): 1.7980393 0.9150529 0.8690091 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 370.5430259564 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527674421173E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-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=8.12D-08 Max=7.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-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 -0.001166956 0.000001725 0.000570964 2 6 -0.001620797 0.000012483 0.000922358 3 6 -0.001620283 -0.000012495 0.000922058 4 6 -0.001166704 -0.000001644 0.000570804 5 1 -0.000098657 -0.000000884 0.000048941 6 1 -0.000098621 0.000000892 0.000048917 7 6 0.002035930 -0.000000833 -0.001286062 8 1 0.000202225 -0.000001462 -0.000136385 9 6 0.002035792 0.000001011 -0.001286003 10 1 0.000202206 0.000001486 -0.000136378 11 1 -0.000183378 0.000003565 0.000112329 12 1 -0.000183460 -0.000003576 0.000112370 13 6 -0.001111438 -0.000001693 0.000540218 14 1 -0.000031673 0.000006617 0.000068844 15 1 -0.000091047 -0.000002523 -0.000016428 16 6 -0.001111641 0.000001590 0.000540404 17 1 -0.000031693 -0.000006612 0.000068879 18 1 -0.000091063 0.000002493 -0.000016412 19 8 0.001886832 -0.000013657 -0.000978973 20 8 0.001886284 0.000013645 -0.000978629 21 6 0.000424789 -0.000000106 0.000197244 22 1 -0.000099220 0.000000022 -0.000051802 23 1 0.000032574 -0.000000044 0.000162741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035930 RMS 0.000707507 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 = 0.004356137 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.70381 # 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 -0.709513 0.730880 1.472865 2 6 0 -1.383655 1.420918 0.540597 3 6 0 -1.383784 -1.420961 0.540342 4 6 0 -0.709559 -0.731151 1.472720 5 1 0 -0.123535 1.226443 2.243752 6 1 0 -0.123579 -1.226904 2.243483 7 6 0 0.948556 0.672845 -1.264941 8 1 0 0.452954 1.450777 -1.801624 9 6 0 0.948477 -0.672550 -1.265113 10 1 0 0.452775 -1.450285 -1.801990 11 1 0 -1.369347 -2.509122 0.510167 12 1 0 -1.369146 2.509084 0.510639 13 6 0 -2.218632 -0.771517 -0.523637 14 1 0 -1.888755 -1.139760 -1.516514 15 1 0 -3.263846 -1.131902 -0.409051 16 6 0 -2.218480 0.771741 -0.523564 17 1 0 -1.888376 1.140015 -1.516356 18 1 0 -3.263641 1.132320 -0.409110 19 8 0 1.829487 1.167033 -0.289751 20 8 0 1.829358 -1.167092 -0.290058 21 6 0 2.418214 -0.000147 0.355833 22 1 0 2.118791 -0.000268 1.411675 23 1 0 3.496270 -0.000180 0.150715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.440217 2.841879 0.000000 4 C 1.462031 2.440217 1.341546 0.000000 5 H 1.087759 2.127548 3.390955 2.184053 0.000000 6 H 2.184054 3.390955 2.127548 1.087759 2.453348 7 C 3.201272 3.042826 3.617026 3.495044 3.710361 8 H 3.548500 2.976579 4.135853 4.102873 4.092399 9 C 3.495007 3.616910 3.042898 3.201288 4.131286 10 H 4.102812 4.135698 2.976630 3.548506 4.885185 11 H 3.443803 3.930184 1.088675 2.126737 4.302535 12 H 2.126736 1.088675 3.930185 3.443803 2.490059 13 C 2.919016 2.576150 1.500267 2.502872 4.004961 14 H 3.718372 3.323236 2.136522 3.239287 4.780639 15 H 3.679155 3.309659 2.125921 3.197819 4.739273 16 C 2.502875 1.500267 2.576152 2.919020 3.500512 17 H 3.239221 2.136517 3.323134 3.718258 4.154581 18 H 3.197898 2.125930 3.309768 3.679286 4.111787 19 O 3.121469 3.328396 4.208548 3.627142 3.199448 20 O 3.627128 4.208472 3.328407 3.121462 3.995371 21 C 3.400711 4.062976 4.062997 3.400701 3.395475 22 H 2.921922 3.878876 3.878868 2.921897 2.687974 23 H 4.468908 5.097568 5.097583 4.468894 4.357568 6 7 8 9 10 6 H 0.000000 7 C 4.131290 0.000000 8 H 4.885208 1.067159 0.000000 9 C 3.710372 1.345395 2.245418 0.000000 10 H 4.092424 2.245418 2.901062 1.067159 0.000000 11 H 2.490061 4.318402 4.934162 3.449192 3.128472 12 H 4.302534 3.449088 3.128358 4.318272 4.933990 13 C 3.500511 3.559044 3.702595 3.254253 3.038310 14 H 4.154638 3.376264 3.503679 2.886411 2.379219 15 H 4.111720 4.661973 4.735408 4.322906 3.981824 16 C 4.004965 3.254157 3.038270 3.558861 3.702348 17 H 4.780502 2.886112 2.379028 3.375833 3.503174 18 H 4.739428 4.322750 3.981656 4.661784 4.735157 19 O 3.995333 1.404014 2.064246 2.260880 3.321529 20 O 3.199433 2.260879 3.321529 1.404014 2.064247 21 C 3.395419 2.289043 3.259148 2.289044 3.259149 22 H 2.687893 2.997799 3.899465 2.997798 3.899462 23 H 4.357504 2.991302 3.895982 2.991304 3.895988 11 12 13 14 15 11 H 0.000000 12 H 5.018206 0.000000 13 C 2.193013 3.543119 0.000000 14 H 2.500475 4.206353 1.109156 0.000000 15 H 2.516112 4.206246 1.111522 1.765620 0.000000 16 C 3.543119 2.193013 1.543258 2.179106 2.174802 17 H 4.206232 2.500532 2.179109 2.279775 2.877438 18 H 4.206366 2.516054 2.174800 2.877326 2.264223 19 O 4.938272 3.559914 4.494435 4.544399 5.589399 20 O 3.559933 4.938200 4.073973 3.915265 5.094715 21 C 4.545811 4.545801 4.782136 4.832637 5.843948 22 H 4.390236 4.390265 4.811808 5.092461 5.793827 23 H 5.486185 5.486186 5.806016 5.751242 6.877013 16 17 18 19 20 16 C 0.000000 17 H 1.109157 0.000000 18 H 1.111520 1.765618 0.000000 19 O 4.073937 3.915073 5.094645 0.000000 20 O 4.494284 4.544017 5.589285 2.334125 0.000000 21 C 4.782058 4.832367 5.843894 1.457973 1.457974 22 H 4.811764 5.092249 5.793841 2.083540 2.083541 23 H 5.805935 5.750964 6.876944 2.081961 2.081961 21 22 23 21 C 0.000000 22 H 1.097477 0.000000 23 H 1.097396 1.867476 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): 1.7941288 0.9069948 0.8626303 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 370.0110981450 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000419 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531888642873E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=5.63D-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=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-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 -0.001106663 0.000000356 0.000549480 2 6 -0.001418651 0.000008309 0.000790508 3 6 -0.001418187 -0.000008322 0.000790240 4 6 -0.001106425 -0.000000292 0.000549329 5 1 -0.000095488 -0.000000825 0.000048449 6 1 -0.000095453 0.000000833 0.000048428 7 6 0.001824832 -0.000000709 -0.001133975 8 1 0.000181111 -0.000001450 -0.000120196 9 6 0.001824696 0.000000869 -0.001133912 10 1 0.000181091 0.000001470 -0.000120188 11 1 -0.000153739 0.000002468 0.000091938 12 1 -0.000153812 -0.000002478 0.000091975 13 6 -0.001018908 -0.000001111 0.000492945 14 1 -0.000037410 0.000005113 0.000059639 15 1 -0.000083691 -0.000002089 -0.000006528 16 6 -0.001019050 0.000001019 0.000493071 17 1 -0.000037415 -0.000005113 0.000059668 18 1 -0.000083701 0.000002067 -0.000006527 19 8 0.001733702 -0.000013864 -0.000892825 20 8 0.001733227 0.000013856 -0.000892544 21 6 0.000407884 -0.000000089 0.000150610 22 1 -0.000084739 0.000000021 -0.000052950 23 1 0.000026788 -0.000000039 0.000143364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824832 RMS 0.000638724 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 = 0.004678238 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.96168 # 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 -0.717819 0.730877 1.477008 2 6 0 -1.393936 1.420952 0.546281 3 6 0 -1.394061 -1.420994 0.546025 4 6 0 -0.717863 -0.731147 1.476862 5 1 0 -0.132158 1.226373 2.248180 6 1 0 -0.132199 -1.226834 2.247909 7 6 0 0.961902 0.672842 -1.273229 8 1 0 0.468522 1.450707 -1.812044 9 6 0 0.961822 -0.672546 -1.273401 10 1 0 0.468342 -1.450213 -1.812410 11 1 0 -1.382364 -2.509253 0.517842 12 1 0 -1.382170 2.509215 0.518317 13 6 0 -2.226152 -0.771504 -0.519985 14 1 0 -1.892183 -1.139419 -1.511698 15 1 0 -3.271614 -1.132174 -0.409273 16 6 0 -2.226001 0.771728 -0.519912 17 1 0 -1.891804 1.139674 -1.511537 18 1 0 -3.271409 1.132590 -0.409332 19 8 0 1.839075 1.167024 -0.294726 20 8 0 1.838942 -1.167083 -0.295030 21 6 0 2.421310 -0.000147 0.356826 22 1 0 2.110984 -0.000266 1.409606 23 1 0 3.501328 -0.000184 0.162664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.440201 2.841946 0.000000 4 C 1.462024 2.440202 1.341488 0.000000 5 H 1.087760 2.127534 3.390912 2.184003 0.000000 6 H 2.184003 3.390912 2.127534 1.087760 2.453207 7 C 3.223141 3.069244 3.639285 3.515081 3.728765 8 H 3.569794 3.005218 4.156485 4.121274 4.110543 9 C 3.515045 3.639172 3.069310 3.223154 4.147797 10 H 4.121214 4.156331 3.005264 3.569797 4.900317 11 H 3.443844 3.930325 1.088686 2.126720 4.302556 12 H 2.126720 1.088686 3.930325 3.443844 2.490108 13 C 2.918938 2.576116 1.500198 2.502792 4.004880 14 H 3.716114 3.322503 2.135798 3.236851 4.778215 15 H 3.681152 3.310167 2.126315 3.199995 4.741411 16 C 2.502794 1.500198 2.576117 2.918942 3.500460 17 H 3.236783 2.135792 3.322399 3.715998 4.152029 18 H 3.200074 2.126324 3.310277 3.681283 4.114130 19 O 3.141173 3.350243 4.225857 3.644106 3.218020 20 O 3.644091 4.225781 3.350247 3.141162 4.010211 21 C 3.412233 4.075723 4.075740 3.412221 3.406137 22 H 2.922540 3.879388 3.879379 2.922514 2.690639 23 H 4.479191 5.111790 5.111800 4.479174 4.365322 6 7 8 9 10 6 H 0.000000 7 C 4.147799 0.000000 8 H 4.900338 1.067155 0.000000 9 C 3.728772 1.345388 2.245369 0.000000 10 H 4.110564 2.245369 2.900920 1.067155 0.000000 11 H 2.490109 4.339268 4.953325 3.475234 3.158600 12 H 4.302555 3.475137 3.158494 4.339142 4.953156 13 C 3.500458 3.580112 3.724098 3.277286 3.064524 14 H 4.152087 3.389242 3.517369 2.901741 2.399812 15 H 4.114061 4.682644 4.756853 4.345106 4.007145 16 C 4.004884 3.277193 3.064486 3.579929 3.723850 17 H 4.778076 2.901441 2.399622 3.388810 3.516864 18 H 4.741566 4.344952 4.006980 4.682454 4.756599 19 O 4.010170 1.403964 2.064254 2.260840 3.321477 20 O 3.217998 2.260839 3.321476 1.403964 2.064255 21 C 3.406077 2.289075 3.259196 2.289076 3.259197 22 H 2.690556 2.995174 3.896413 2.995173 3.896409 23 H 4.365253 2.993900 3.899034 2.993902 3.899040 11 12 13 14 15 11 H 0.000000 12 H 5.018468 0.000000 13 C 2.192906 3.543091 0.000000 14 H 2.501078 4.206377 1.109230 0.000000 15 H 2.514986 4.205964 1.111454 1.765849 0.000000 16 C 3.543091 2.192906 1.543231 2.178889 2.174945 17 H 4.206255 2.501136 2.178891 2.279094 2.877526 18 H 4.206086 2.514927 2.174943 2.877412 2.264763 19 O 4.955093 3.583145 4.509402 4.552251 5.605227 20 O 3.583155 4.955024 4.090487 3.924582 5.111952 21 C 4.559548 4.559544 4.791941 4.836894 5.854723 22 H 4.392464 4.392496 4.809250 5.084981 5.793263 23 H 5.502002 5.502011 5.819362 5.761190 6.890664 16 17 18 19 20 16 C 0.000000 17 H 1.109231 0.000000 18 H 1.111452 1.765847 0.000000 19 O 4.090454 3.924390 5.111884 0.000000 20 O 4.509249 4.551866 5.605109 2.334107 0.000000 21 C 4.791865 4.836624 5.854669 1.458015 1.458015 22 H 4.809206 5.084767 5.793277 2.083566 2.083567 23 H 5.819283 5.760911 6.890597 2.081986 2.081986 21 22 23 21 C 0.000000 22 H 1.097564 0.000000 23 H 1.097332 1.867597 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): 1.7903249 0.8989567 0.8562202 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 369.4790651920 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535679872295E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-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=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.77D-08 Max=7.07D-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 -0.001039117 -0.000000457 0.000521927 2 6 -0.001246309 0.000005633 0.000681285 3 6 -0.001245889 -0.000005648 0.000681043 4 6 -0.001038890 0.000000506 0.000521785 5 1 -0.000091059 -0.000000767 0.000046957 6 1 -0.000091023 0.000000773 0.000046935 7 6 0.001635333 -0.000000595 -0.001001093 8 1 0.000162141 -0.000001416 -0.000105950 9 6 0.001635210 0.000000738 -0.001001037 10 1 0.000162121 0.000001434 -0.000105942 11 1 -0.000129847 0.000001643 0.000075812 12 1 -0.000129914 -0.000001652 0.000075847 13 6 -0.000929107 -0.000000725 0.000446744 14 1 -0.000040183 0.000003951 0.000051778 15 1 -0.000076500 -0.000001714 0.000000048 16 6 -0.000929188 0.000000644 0.000446817 17 1 -0.000040174 -0.000003957 0.000051802 18 1 -0.000076504 0.000001699 0.000000035 19 8 0.001582128 -0.000013823 -0.000807151 20 8 0.001581709 0.000013820 -0.000806917 21 6 0.000393201 -0.000000074 0.000107644 22 1 -0.000070510 0.000000018 -0.000052724 23 1 0.000022374 -0.000000033 0.000124356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635333 RMS 0.000575780 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 = 0.004983044 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.21956 # 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 -0.726461 0.730872 1.481354 2 6 0 -1.404000 1.420973 0.551752 3 6 0 -1.404122 -1.421015 0.551493 4 6 0 -0.726503 -0.731143 1.481207 5 1 0 -0.141250 1.226300 2.252911 6 1 0 -0.141287 -1.226760 2.252638 7 6 0 0.975204 0.672840 -1.281375 8 1 0 0.484023 1.450636 -1.822291 9 6 0 0.975123 -0.672544 -1.281547 10 1 0 0.483840 -1.450141 -1.822656 11 1 0 -1.394650 -2.509347 0.524924 12 1 0 -1.394462 2.509309 0.525403 13 6 0 -2.233765 -0.771492 -0.516317 14 1 0 -1.896184 -1.139118 -1.506987 15 1 0 -3.279432 -1.132414 -0.408995 16 6 0 -2.233615 0.771716 -0.516243 17 1 0 -1.895803 1.139373 -1.506825 18 1 0 -3.279227 1.132829 -0.409056 19 8 0 1.848775 1.167013 -0.299714 20 8 0 1.848640 -1.167071 -0.300018 21 6 0 2.424637 -0.000148 0.357583 22 1 0 2.103718 -0.000265 1.407270 23 1 0 3.506455 -0.000187 0.174100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.440182 2.841988 0.000000 4 C 1.462015 2.440182 1.341439 0.000000 5 H 1.087760 2.127529 3.390863 2.183949 0.000000 6 H 2.183949 3.390863 2.127529 1.087760 2.453060 7 C 3.245259 3.095266 3.661261 3.535369 3.747528 8 H 3.591296 3.033412 4.176880 4.139883 4.128991 9 C 3.535334 3.661150 3.095327 3.245269 4.164648 10 H 4.139823 4.176727 3.033453 3.591295 4.915722 11 H 3.443872 3.930422 1.088697 2.126712 4.302558 12 H 2.126712 1.088697 3.930423 3.443872 2.490168 13 C 2.918862 2.576079 1.500136 2.502712 4.004800 14 H 3.714202 3.321854 2.135165 3.234795 4.776173 15 H 3.682786 3.310598 2.126644 3.201769 4.743149 16 C 2.502713 1.500136 2.576080 2.918865 3.500408 17 H 3.234725 2.135159 3.321748 3.714084 4.149895 18 H 3.201848 2.126653 3.310709 3.682918 4.116031 19 O 3.161371 3.371949 4.243086 3.661520 3.237223 20 O 3.661506 4.243012 3.371946 3.161354 4.025585 21 C 3.424423 4.088490 4.088504 3.424408 3.417634 22 H 2.924032 3.880195 3.880183 2.924004 2.694337 23 H 4.490094 5.125903 5.125909 4.490073 4.373954 6 7 8 9 10 6 H 0.000000 7 C 4.164647 0.000000 8 H 4.915741 1.067153 0.000000 9 C 3.747531 1.345384 2.245323 0.000000 10 H 4.129008 2.245323 2.900778 1.067153 0.000000 11 H 2.490169 4.359500 4.971951 3.500429 3.187754 12 H 4.302557 3.500340 3.187658 4.359379 4.971785 13 C 3.500406 3.601236 3.745637 3.300353 3.090707 14 H 4.149955 3.402788 3.531519 2.917690 2.420929 15 H 4.115962 4.703394 4.778404 4.367386 4.032568 16 C 4.004803 3.300261 3.090671 3.601051 3.745387 17 H 4.776031 2.917390 2.420739 3.402353 3.531010 18 H 4.743305 4.367232 4.032405 4.703201 4.778146 19 O 4.025543 1.403919 2.064275 2.260803 3.321429 20 O 3.237194 2.260802 3.321429 1.403919 2.064276 21 C 3.417569 2.289094 3.259235 2.289095 3.259236 22 H 2.694250 2.992562 3.893404 2.992561 3.893400 23 H 4.373879 2.996432 3.901994 2.996433 3.902000 11 12 13 14 15 11 H 0.000000 12 H 5.018656 0.000000 13 C 2.192815 3.543059 0.000000 14 H 2.501545 4.206347 1.109296 0.000000 15 H 2.514071 4.205753 1.111396 1.766071 0.000000 16 C 3.543059 2.192815 1.543208 2.178697 2.175073 17 H 4.206223 2.501603 2.178699 2.278491 2.877616 18 H 4.205877 2.514011 2.175071 2.877500 2.265243 19 O 4.971464 3.605713 4.524583 4.560752 5.621193 20 O 3.605713 4.971398 4.107226 3.934624 5.129347 21 C 4.572858 4.572861 4.802019 4.841835 5.865669 22 H 4.394610 4.394646 4.807155 5.078296 5.793002 23 H 5.517226 5.517243 5.832814 5.771631 6.904360 16 17 18 19 20 16 C 0.000000 17 H 1.109297 0.000000 18 H 1.111394 1.766069 0.000000 19 O 4.107195 3.934430 5.129282 0.000000 20 O 4.524428 4.560364 5.621072 2.334084 0.000000 21 C 4.801943 4.841562 5.865615 1.458054 1.458054 22 H 4.807110 5.078079 5.793016 2.083585 2.083586 23 H 5.832736 5.771351 6.904294 2.082008 2.082007 21 22 23 21 C 0.000000 22 H 1.097648 0.000000 23 H 1.097267 1.867720 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): 1.7866227 0.8909501 0.8497894 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 368.9474506496 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539087239633E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-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 -0.000966841 -0.000000868 0.000489839 2 6 -0.001098904 0.000003910 0.000590663 3 6 -0.001098522 -0.000003926 0.000590442 4 6 -0.000966620 0.000000906 0.000489701 5 1 -0.000085720 -0.000000708 0.000044702 6 1 -0.000085684 0.000000712 0.000044680 7 6 0.001464729 -0.000000485 -0.000884460 8 1 0.000145112 -0.000001369 -0.000093404 9 6 0.001464610 0.000000615 -0.000884407 10 1 0.000145093 0.000001385 -0.000093396 11 1 -0.000110638 0.000001077 0.000063148 12 1 -0.000110700 -0.000001085 0.000063182 13 6 -0.000842827 -0.000000500 0.000402282 14 1 -0.000040709 0.000003071 0.000045097 15 1 -0.000069519 -0.000001395 0.000004063 16 6 -0.000842853 0.000000429 0.000402302 17 1 -0.000040687 -0.000003082 0.000045117 18 1 -0.000069516 0.000001386 0.000004037 19 8 0.001434474 -0.000013467 -0.000724003 20 8 0.001434108 0.000013467 -0.000723807 21 6 0.000379486 -0.000000062 0.000069268 22 1 -0.000057032 0.000000016 -0.000051293 23 1 0.000019160 -0.000000028 0.000106245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464729 RMS 0.000518039 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 = 0.005236434 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.47744 # 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 -0.735387 0.730867 1.485869 2 6 0 -1.413904 1.420985 0.557054 3 6 0 -1.414022 -1.421028 0.556793 4 6 0 -0.735427 -0.731137 1.485721 5 1 0 -0.150733 1.226224 2.257894 6 1 0 -0.150766 -1.226684 2.257618 7 6 0 0.988473 0.672840 -1.289398 8 1 0 0.499470 1.450567 -1.832385 9 6 0 0.988390 -0.672542 -1.289570 10 1 0 0.499285 -1.450070 -1.832750 11 1 0 -1.406367 -2.509415 0.531540 12 1 0 -1.406186 2.509377 0.532023 13 6 0 -2.241444 -0.771482 -0.512647 14 1 0 -1.900621 -1.138851 -1.502370 15 1 0 -3.287285 -1.132628 -0.408349 16 6 0 -2.241293 0.771705 -0.512574 17 1 0 -1.900237 1.139104 -1.502206 18 1 0 -3.287081 1.133043 -0.408414 19 8 0 1.858545 1.166998 -0.304687 20 8 0 1.858408 -1.167057 -0.304989 21 6 0 2.428217 -0.000148 0.358085 22 1 0 2.097112 -0.000264 1.404690 23 1 0 3.511667 -0.000190 0.184903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.440160 2.842013 0.000000 4 C 1.462004 2.440160 1.341397 0.000000 5 H 1.087760 2.127531 3.390809 2.183891 0.000000 6 H 2.183892 3.390809 2.127531 1.087759 2.452908 7 C 3.267594 3.120980 3.683027 3.555878 3.766605 8 H 3.612984 3.061257 4.197104 4.158681 4.147708 9 C 3.555844 3.682919 3.121037 3.267601 4.181796 10 H 4.158622 4.196952 3.061291 3.612980 4.931373 11 H 3.443892 3.930490 1.088708 2.126710 4.302548 12 H 2.126710 1.088708 3.930491 3.443892 2.490236 13 C 2.918789 2.576042 1.500080 2.502636 4.004722 14 H 3.712572 3.321277 2.134609 3.233047 4.774440 15 H 3.684136 3.310966 2.126921 3.203229 4.744575 16 C 2.502638 1.500080 2.576043 2.918792 3.500360 17 H 3.232975 2.134602 3.321168 3.712450 4.148097 18 H 3.203310 2.126930 3.311080 3.684270 4.117591 19 O 3.181947 3.393527 4.260249 3.679289 3.256920 20 O 3.679275 4.260176 3.393518 3.181925 4.041387 21 C 3.437248 4.101353 4.101363 3.437230 3.429905 22 H 2.926464 3.881451 3.881437 2.926434 2.699081 23 H 4.501603 5.139989 5.139990 4.501580 4.383442 6 7 8 9 10 6 H 0.000000 7 C 4.181792 0.000000 8 H 4.931390 1.067154 0.000000 9 C 3.766602 1.345382 2.245281 0.000000 10 H 4.147719 2.245280 2.900637 1.067154 0.000000 11 H 2.490237 4.379250 4.990172 3.524969 3.216145 12 H 4.302547 3.524888 3.216058 4.379133 4.990009 13 C 3.500359 3.622399 3.767203 3.323436 3.116849 14 H 4.148158 3.416789 3.546045 2.934129 2.442449 15 H 4.117521 4.724201 4.800031 4.389719 4.058054 16 C 4.004725 3.323345 3.116816 3.622213 3.766951 17 H 4.774293 2.933826 2.442257 3.416349 3.545530 18 H 4.744734 4.389565 4.057892 4.724005 4.799768 19 O 4.041343 1.403879 2.064306 2.260768 3.321387 20 O 3.256883 2.260768 3.321386 1.403878 2.064307 21 C 3.429835 2.289100 3.259264 2.289101 3.259265 22 H 2.698990 2.990027 3.890504 2.990026 3.890501 23 H 4.383361 2.998841 3.904803 2.998842 3.904807 11 12 13 14 15 11 H 0.000000 12 H 5.018793 0.000000 13 C 2.192736 3.543025 0.000000 14 H 2.501904 4.206280 1.109356 0.000000 15 H 2.513322 4.205596 1.111346 1.766284 0.000000 16 C 3.543025 2.192736 1.543187 2.178527 2.175189 17 H 4.206153 2.501963 2.178529 2.277955 2.877706 18 H 4.205722 2.513261 2.175186 2.877588 2.265670 19 O 4.987479 3.627745 4.539919 4.569761 5.637251 20 O 3.627735 4.987417 4.124122 3.945227 5.146846 21 C 4.585907 4.585916 4.812366 4.847348 5.876810 22 H 4.396885 4.396924 4.805624 5.072400 5.793193 23 H 5.532037 5.532062 5.846346 5.782414 6.918101 16 17 18 19 20 16 C 0.000000 17 H 1.109357 0.000000 18 H 1.111344 1.766283 0.000000 19 O 4.124093 3.945031 5.146783 0.000000 20 O 4.539762 4.569367 5.637128 2.334055 0.000000 21 C 4.812289 4.847070 5.876757 1.458089 1.458090 22 H 4.805579 5.072179 5.793208 2.083598 2.083599 23 H 5.846268 5.782131 6.918036 2.082028 2.082028 21 22 23 21 C 0.000000 22 H 1.097730 0.000000 23 H 1.097204 1.867846 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): 1.7830180 0.8829838 0.8433465 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 368.4166581620 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542144991527E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-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 -0.000892145 -0.000001022 0.000454791 2 6 -0.000971953 0.000002793 0.000514956 3 6 -0.000971600 -0.000002811 0.000514752 4 6 -0.000891929 0.000001049 0.000454654 5 1 -0.000079789 -0.000000648 0.000041913 6 1 -0.000079751 0.000000651 0.000041890 7 6 0.001310667 -0.000000377 -0.000781586 8 1 0.000129812 -0.000001318 -0.000082329 9 6 0.001310557 0.000000495 -0.000781539 10 1 0.000129793 0.000001332 -0.000082321 11 1 -0.000095123 0.000000715 0.000053198 12 1 -0.000095182 -0.000000722 0.000053231 13 6 -0.000760779 -0.000000395 0.000360121 14 1 -0.000039641 0.000002413 0.000039416 15 1 -0.000062811 -0.000001124 0.000006214 16 6 -0.000760747 0.000000331 0.000360096 17 1 -0.000039607 -0.000002429 0.000039433 18 1 -0.000062801 0.000001122 0.000006176 19 8 0.001292739 -0.000012813 -0.000644964 20 8 0.001292416 0.000012815 -0.000644800 21 6 0.000365655 -0.000000050 0.000036135 22 1 -0.000044693 0.000000015 -0.000048887 23 1 0.000016911 -0.000000024 0.000089450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310667 RMS 0.000465017 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 = 0.005422097 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.73533 # 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 -0.744550 0.730861 1.490524 2 6 0 -1.423694 1.420991 0.562228 3 6 0 -1.423808 -1.421034 0.561966 4 6 0 -0.744588 -0.731131 1.490374 5 1 0 -0.160540 1.226146 2.263081 6 1 0 -0.160568 -1.226605 2.262802 7 6 0 1.001718 0.672841 -1.297317 8 1 0 0.514879 1.450499 -1.842349 9 6 0 1.001634 -0.672542 -1.297487 10 1 0 0.514692 -1.450000 -1.842712 11 1 0 -1.417662 -2.509466 0.537800 12 1 0 -1.417489 2.509428 0.538287 13 6 0 -2.249166 -0.771473 -0.508989 14 1 0 -1.905379 -1.138612 -1.497834 15 1 0 -3.295163 -1.132820 -0.407446 16 6 0 -2.249015 0.771695 -0.508916 17 1 0 -1.904989 1.138863 -1.497669 18 1 0 -3.294957 1.133235 -0.407517 19 8 0 1.868348 1.166982 -0.309620 20 8 0 1.868209 -1.167041 -0.309920 21 6 0 2.432066 -0.000149 0.358324 22 1 0 2.091254 -0.000262 1.401890 23 1 0 3.516983 -0.000193 0.194987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.440136 2.842025 0.000000 4 C 1.461992 2.440137 1.341361 0.000000 5 H 1.087759 2.127539 3.390753 2.183832 0.000000 6 H 2.183832 3.390753 2.127539 1.087759 2.452752 7 C 3.290118 3.146467 3.704648 3.576582 3.785950 8 H 3.634843 3.088839 4.217219 4.177656 4.166663 9 C 3.576550 3.704542 3.146518 3.290121 4.199203 10 H 4.177597 4.217069 3.088867 3.634835 4.947245 11 H 3.443906 3.930538 1.088718 2.126712 4.302529 12 H 2.126711 1.088718 3.930538 3.443906 2.490310 13 C 2.918721 2.576007 1.500030 2.502566 4.004649 14 H 3.711165 3.320760 2.134115 3.231542 4.772948 15 H 3.685272 3.311286 2.127157 3.204452 4.745767 16 C 2.502568 1.500030 2.576008 2.918724 3.500317 17 H 3.231468 2.134108 3.320648 3.711039 4.146560 18 H 3.204535 2.127167 3.311403 3.685409 4.118896 19 O 3.202804 3.414993 4.277357 3.697329 3.276992 20 O 3.697315 4.277286 3.414978 3.202777 4.057524 21 C 3.450672 4.114377 4.114383 3.450652 3.442891 22 H 2.929878 3.883278 3.883262 2.929846 2.704867 23 H 4.513704 5.154117 5.154113 4.513677 4.393756 6 7 8 9 10 6 H 0.000000 7 C 4.199196 0.000000 8 H 4.947260 1.067157 0.000000 9 C 3.785942 1.345383 2.245241 0.000000 10 H 4.166668 2.245240 2.900499 1.067157 0.000000 11 H 2.490311 4.398651 5.008109 3.549023 3.243964 12 H 4.302528 3.548951 3.243887 4.398540 5.007949 13 C 3.500316 3.643591 3.788794 3.346524 3.142949 14 H 4.146624 3.431149 3.560876 2.950947 2.464274 15 H 4.118824 4.745046 4.821712 4.412085 4.083575 16 C 4.004652 3.346433 3.142918 3.643403 3.788538 17 H 4.772796 2.950638 2.464079 3.430702 3.560354 18 H 4.745930 4.411930 4.083412 4.744847 4.821444 19 O 4.057476 1.403841 2.064345 2.260736 3.321349 20 O 3.276947 2.260735 3.321348 1.403841 2.064346 21 C 3.442815 2.289095 3.259286 2.289096 3.259287 22 H 2.704771 2.987620 3.887769 2.987619 3.887767 23 H 4.393669 3.001084 3.907413 3.001086 3.907417 11 12 13 14 15 11 H 0.000000 12 H 5.018894 0.000000 13 C 2.192666 3.542991 0.000000 14 H 2.502182 4.206189 1.109412 0.000000 15 H 2.512699 4.205478 1.111302 1.766487 0.000000 16 C 3.542991 2.192666 1.543169 2.178375 2.175293 17 H 4.206058 2.502243 2.178378 2.277475 2.877796 18 H 4.205608 2.512636 2.175291 2.877674 2.266055 19 O 5.003225 3.649360 4.555358 4.579153 5.653363 20 O 3.649340 5.003167 4.141121 3.956250 5.164406 21 C 4.598836 4.598851 4.822977 4.853334 5.888166 22 H 4.399460 4.399504 4.804735 5.067279 5.793952 23 H 5.546593 5.546626 5.859943 5.793415 6.931890 16 17 18 19 20 16 C 0.000000 17 H 1.109413 0.000000 18 H 1.111300 1.766487 0.000000 19 O 4.141093 3.956049 5.164344 0.000000 20 O 4.555198 4.578751 5.653236 2.334023 0.000000 21 C 4.822900 4.853051 5.888112 1.458123 1.458123 22 H 4.804689 5.067051 5.793966 2.083605 2.083606 23 H 5.859866 5.793127 6.931826 2.082048 2.082048 21 22 23 21 C 0.000000 22 H 1.097808 0.000000 23 H 1.097144 1.867971 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): 1.7795070 0.8750647 0.8368988 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 367.8870121195 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544883626401E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-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 -0.000817023 -0.000001018 0.000418223 2 6 -0.000861528 0.000002055 0.000450977 3 6 -0.000861197 -0.000002075 0.000450784 4 6 -0.000816808 0.000001037 0.000418086 5 1 -0.000073543 -0.000000587 0.000038799 6 1 -0.000073504 0.000000589 0.000038774 7 6 0.001171156 -0.000000273 -0.000690412 8 1 0.000116034 -0.000001269 -0.000072515 9 6 0.001171059 0.000000381 -0.000690372 10 1 0.000116015 0.000001281 -0.000072507 11 1 -0.000082446 0.000000496 0.000045308 12 1 -0.000082503 -0.000000502 0.000045340 13 6 -0.000683533 -0.000000365 0.000320696 14 1 -0.000037540 0.000001923 0.000034560 15 1 -0.000056438 -0.000000898 0.000007097 16 6 -0.000683448 0.000000309 0.000320628 17 1 -0.000037492 -0.000001944 0.000034576 18 1 -0.000056420 0.000000902 0.000007046 19 8 0.001158490 -0.000011921 -0.000571154 20 8 0.001158203 0.000011926 -0.000571014 21 6 0.000350858 -0.000000042 0.000008573 22 1 -0.000033760 0.000000013 -0.000045769 23 1 0.000015370 -0.000000020 0.000074277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171156 RMS 0.000416334 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 = 0.005537749 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.99321 # 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 -0.753909 0.730855 1.495292 2 6 0 -1.433410 1.420993 0.567309 3 6 0 -1.433521 -1.421036 0.567044 4 6 0 -0.753944 -0.731125 1.495140 5 1 0 -0.170610 1.226067 2.268430 6 1 0 -0.170632 -1.226526 2.268148 7 6 0 1.014947 0.672842 -1.305145 8 1 0 0.530266 1.450433 -1.852202 9 6 0 1.014863 -0.672542 -1.305315 10 1 0 0.530076 -1.449932 -1.852564 11 1 0 -1.428655 -2.509505 0.543798 12 1 0 -1.428489 2.509466 0.544290 13 6 0 -2.256917 -0.771465 -0.505351 14 1 0 -1.910364 -1.138397 -1.493367 15 1 0 -3.303055 -1.132994 -0.406378 16 6 0 -2.256764 0.771687 -0.505279 17 1 0 -1.909966 1.138645 -1.493200 18 1 0 -3.302847 1.133411 -0.406456 19 8 0 1.878157 1.166966 -0.314496 20 8 0 1.878015 -1.167024 -0.314795 21 6 0 2.436192 -0.000149 0.358298 22 1 0 2.086200 -0.000261 1.398898 23 1 0 3.522417 -0.000196 0.204300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341329 0.000000 3 C 2.440113 2.842029 0.000000 4 C 1.461980 2.440114 1.341329 0.000000 5 H 1.087757 2.127552 3.390695 2.183771 0.000000 6 H 2.183771 3.390695 2.127551 1.087757 2.452593 7 C 3.312803 3.171792 3.726180 3.597457 3.805528 8 H 3.656859 3.116236 4.237281 4.196795 4.185831 9 C 3.597427 3.726077 3.171837 3.312802 4.216837 10 H 4.196736 4.237131 3.116256 3.656845 4.963318 11 H 3.443916 3.930571 1.088728 2.126716 4.302503 12 H 2.126716 1.088728 3.930571 3.443916 2.490388 13 C 2.918660 2.575973 1.499985 2.502503 4.004582 14 H 3.709929 3.320293 2.133672 3.230225 4.771641 15 H 3.686249 3.311569 2.127364 3.205501 4.746787 16 C 2.502504 1.499985 2.575974 2.918662 3.500281 17 H 3.230147 2.133665 3.320177 3.709798 4.145223 18 H 3.205587 2.127373 3.311689 3.686390 4.120014 19 O 3.223863 3.436362 4.294423 3.715573 3.297339 20 O 3.715560 4.294354 3.436340 3.223830 4.073917 21 C 3.464659 4.127608 4.127610 3.464636 3.456534 22 H 2.934287 3.885763 3.885745 2.934253 2.711670 23 H 4.526374 5.168344 5.168335 4.526344 4.404861 6 7 8 9 10 6 H 0.000000 7 C 4.216825 0.000000 8 H 4.963330 1.067162 0.000000 9 C 3.805513 1.345384 2.245205 0.000000 10 H 4.185829 2.245204 2.900366 1.067162 0.000000 11 H 2.490389 4.417818 5.025863 3.572734 3.271372 12 H 4.302502 3.572670 3.271306 4.417712 5.025706 13 C 3.500280 3.664804 3.810411 3.369609 3.169011 14 H 4.145290 3.445790 3.575959 2.968053 2.486328 15 H 4.119940 4.765918 4.843434 4.434469 4.109111 16 C 4.004585 3.369518 3.168980 3.664614 3.810151 17 H 4.771483 2.967736 2.486127 3.445333 3.575427 18 H 4.746955 4.434311 4.108946 4.765714 4.843159 19 O 4.073866 1.403807 2.064389 2.260705 3.321315 20 O 3.297285 2.260704 3.321314 1.403806 2.064390 21 C 3.456451 2.289082 3.259303 2.289082 3.259304 22 H 2.711570 2.985380 3.885240 2.985379 3.885237 23 H 4.404766 3.003133 3.909795 3.003135 3.909799 11 12 13 14 15 11 H 0.000000 12 H 5.018970 0.000000 13 C 2.192604 3.542958 0.000000 14 H 2.502403 4.206085 1.109465 0.000000 15 H 2.512168 4.205387 1.111262 1.766681 0.000000 16 C 3.542957 2.192604 1.543152 2.178240 2.175389 17 H 4.205950 2.502466 2.178243 2.277042 2.877885 18 H 4.205522 2.512104 2.175386 2.877758 2.266405 19 O 5.018775 3.670657 4.570861 4.588826 5.669498 20 O 3.670627 5.018722 4.158177 3.967577 5.181990 21 C 4.611758 4.611780 4.833848 4.859714 5.899747 22 H 4.402465 4.402513 4.804537 5.062911 5.795357 23 H 5.561025 5.561067 5.873599 5.804541 6.945734 16 17 18 19 20 16 C 0.000000 17 H 1.109466 0.000000 18 H 1.111261 1.766680 0.000000 19 O 4.158150 3.967370 5.181929 0.000000 20 O 4.570698 4.588414 5.669368 2.333990 0.000000 21 C 4.833770 4.859423 5.899693 1.458154 1.458154 22 H 4.804490 5.062675 5.795373 2.083607 2.083608 23 H 5.873521 5.804245 6.945670 2.082068 2.082068 21 22 23 21 C 0.000000 22 H 1.097880 0.000000 23 H 1.097088 1.868096 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): 1.7760861 0.8671981 0.8304525 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 367.3587937589 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547330707631E-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=1.98D-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=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.74D-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 -0.000743099 -0.000000934 0.000381357 2 6 -0.000764367 0.000001558 0.000396108 3 6 -0.000764053 -0.000001578 0.000395925 4 6 -0.000742880 0.000000945 0.000381213 5 1 -0.000067206 -0.000000525 0.000035528 6 1 -0.000067165 0.000000526 0.000035502 7 6 0.001044533 -0.000000176 -0.000609261 8 1 0.000103588 -0.000001225 -0.000063781 9 6 0.001044434 0.000000275 -0.000609216 10 1 0.000103571 0.000001236 -0.000063775 11 1 -0.000071905 0.000000370 0.000038939 12 1 -0.000071960 -0.000000376 0.000038971 13 6 -0.000611484 -0.000000382 0.000284289 14 1 -0.000034854 0.000001557 0.000030378 15 1 -0.000050448 -0.000000707 0.000007188 16 6 -0.000611345 0.000000335 0.000284179 17 1 -0.000034793 -0.000001584 0.000030393 18 1 -0.000050424 0.000000717 0.000007125 19 8 0.001032846 -0.000010879 -0.000503249 20 8 0.001032590 0.000010886 -0.000503130 21 6 0.000334522 -0.000000033 -0.000013381 22 1 -0.000024382 0.000000012 -0.000042208 23 1 0.000014282 -0.000000017 0.000060904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044533 RMS 0.000371679 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 = 0.005593669 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.25110 # 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 -0.763431 0.730849 1.500151 2 6 0 -1.443083 1.420992 0.572321 3 6 0 -1.443189 -1.421035 0.572054 4 6 0 -0.763463 -0.731118 1.499997 5 1 0 -0.180895 1.225987 2.273909 6 1 0 -0.180910 -1.226445 2.273621 7 6 0 1.028169 0.672845 -1.312895 8 1 0 0.545643 1.450370 -1.861960 9 6 0 1.028083 -0.672543 -1.313065 10 1 0 0.545450 -1.449867 -1.862321 11 1 0 -1.439435 -2.509534 0.549604 12 1 0 -1.439278 2.509495 0.550101 13 6 0 -2.264683 -0.771459 -0.501739 14 1 0 -1.915509 -1.138202 -1.488957 15 1 0 -3.310954 -1.133154 -0.405208 16 6 0 -2.264528 0.771679 -0.501669 17 1 0 -1.915099 1.138445 -1.488789 18 1 0 -3.310743 1.133573 -0.405297 19 8 0 1.887949 1.166949 -0.319305 20 8 0 1.887805 -1.167007 -0.319604 21 6 0 2.440594 -0.000150 0.358015 22 1 0 2.081968 -0.000260 1.395742 23 1 0 3.527981 -0.000199 0.212825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.440091 2.842027 0.000000 4 C 1.461968 2.440091 1.341302 0.000000 5 H 1.087755 2.127568 3.390638 2.183710 0.000000 6 H 2.183710 3.390638 2.127568 1.087755 2.452432 7 C 3.335630 3.197006 3.747663 3.618483 3.825306 8 H 3.679019 3.143504 4.257329 4.216089 4.205189 9 C 3.618455 3.747563 3.197045 3.335624 4.234669 10 H 4.216031 4.257180 3.143517 3.679000 4.979575 11 H 3.443923 3.930594 1.088737 2.126722 4.302472 12 H 2.126722 1.088737 3.930594 3.443923 2.490469 13 C 2.918604 2.575941 1.499945 2.502446 4.004521 14 H 3.708827 3.319869 2.133271 3.229051 4.770475 15 H 3.687109 3.311822 2.127548 3.206423 4.747682 16 C 2.502448 1.499945 2.575942 2.918607 3.500251 17 H 3.228969 2.133263 3.319747 3.708690 4.144035 18 H 3.206512 2.127558 3.311948 3.687256 4.121000 19 O 3.245061 3.457645 4.311458 3.733967 3.317885 20 O 3.733955 4.311390 3.457616 3.245022 4.090507 21 C 3.479169 4.141077 4.141075 3.479141 3.470773 22 H 2.939680 3.888954 3.888933 2.939643 2.719450 23 H 4.539587 5.182711 5.182697 4.539553 4.416713 6 7 8 9 10 6 H 0.000000 7 C 4.234652 0.000000 8 H 4.979584 1.067169 0.000000 9 C 3.825283 1.345388 2.245171 0.000000 10 H 4.205180 2.245171 2.900237 1.067169 0.000000 11 H 2.490469 4.436836 5.043513 3.596209 3.298492 12 H 4.302472 3.596156 3.298439 4.436736 5.043360 13 C 3.500250 3.686036 3.832056 3.392690 3.195039 14 H 4.144106 3.460654 3.591254 2.985382 2.508556 15 H 4.120922 4.786806 4.865189 4.456861 4.134651 16 C 4.004523 3.392597 3.195008 3.685842 3.831791 17 H 4.770310 2.985054 2.508347 3.460185 3.590709 18 H 4.747857 4.456699 4.134482 4.786597 4.864906 19 O 4.090450 1.403774 2.064437 2.260676 3.321284 20 O 3.317820 2.260676 3.321284 1.403774 2.064438 21 C 3.470682 2.289062 3.259316 2.289063 3.259317 22 H 2.719342 2.983333 3.882943 2.983332 3.882940 23 H 4.416609 3.004974 3.911934 3.004975 3.911938 11 12 13 14 15 11 H 0.000000 12 H 5.019030 0.000000 13 C 2.192548 3.542925 0.000000 14 H 2.502585 4.205978 1.109514 0.000000 15 H 2.511707 4.205315 1.111226 1.766863 0.000000 16 C 3.542925 2.192547 1.543138 2.178118 2.175477 17 H 4.205837 2.502650 2.178121 2.276647 2.877972 18 H 4.205456 2.511639 2.175474 2.877839 2.266727 19 O 5.034185 3.691713 4.586400 4.598706 5.685635 20 O 3.691670 5.034137 4.175259 3.979122 5.199574 21 C 4.624754 4.624784 4.844970 4.866426 5.911557 22 H 4.405983 4.406036 4.805056 5.059271 5.797454 23 H 5.575429 5.575480 5.887308 5.815728 6.959639 16 17 18 19 20 16 C 0.000000 17 H 1.109515 0.000000 18 H 1.111225 1.766862 0.000000 19 O 4.175233 3.978905 5.199511 0.000000 20 O 4.586232 4.598281 5.685501 2.333956 0.000000 21 C 4.844890 4.866123 5.911502 1.458183 1.458183 22 H 4.805007 5.059023 5.797470 2.083604 2.083605 23 H 5.887228 5.815421 6.959573 2.082090 2.082089 21 22 23 21 C 0.000000 22 H 1.097948 0.000000 23 H 1.097036 1.868219 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): 1.7727524 0.8593891 0.8240132 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 366.8322652233 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549511403856E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=5.46D-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=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.10D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-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 -0.000671599 -0.000000815 0.000345133 2 6 -0.000677901 0.000001212 0.000348321 3 6 -0.000677596 -0.000001233 0.000348143 4 6 -0.000671374 0.000000820 0.000344982 5 1 -0.000060954 -0.000000465 0.000032233 6 1 -0.000060911 0.000000465 0.000032206 7 6 0.000929405 -0.000000085 -0.000536755 8 1 0.000092316 -0.000001187 -0.000055980 9 6 0.000929311 0.000000176 -0.000536712 10 1 0.000092299 0.000001197 -0.000055973 11 1 -0.000062952 0.000000298 0.000033678 12 1 -0.000063006 -0.000000304 0.000033710 13 6 -0.000544832 -0.000000424 0.000251030 14 1 -0.000031919 0.000001279 0.000026739 15 1 -0.000044876 -0.000000546 0.000006844 16 6 -0.000544639 0.000000383 0.000250880 17 1 -0.000031844 -0.000001312 0.000026754 18 1 -0.000044843 0.000000563 0.000006766 19 8 0.000916469 -0.000009784 -0.000441545 20 8 0.000916237 0.000009793 -0.000441442 21 6 0.000316378 -0.000000026 -0.000029960 22 1 -0.000016592 0.000000011 -0.000038443 23 1 0.000013424 -0.000000015 0.000049391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929405 RMS 0.000330777 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 = 0.005607896 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.50899 # 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 -0.773089 0.730843 1.505082 2 6 0 -1.452731 1.420989 0.577283 3 6 0 -1.452833 -1.421033 0.577013 4 6 0 -0.773117 -0.731112 1.504926 5 1 0 -0.191355 1.225906 2.279488 6 1 0 -0.191363 -1.226364 2.279195 7 6 0 1.041387 0.672847 -1.320578 8 1 0 0.561019 1.450310 -1.871638 9 6 0 1.041300 -0.672544 -1.320747 10 1 0 0.560823 -1.449805 -1.871997 11 1 0 -1.450067 -2.509558 0.555268 12 1 0 -1.449920 2.509518 0.555771 13 6 0 -2.272459 -0.771453 -0.498155 14 1 0 -1.920768 -1.138025 -1.484595 15 1 0 -3.318856 -1.133300 -0.403977 16 6 0 -2.272301 0.771673 -0.498087 17 1 0 -1.920342 1.138262 -1.484427 18 1 0 -3.318642 1.133724 -0.404082 19 8 0 1.897713 1.166932 -0.324043 20 8 0 1.897566 -1.166990 -0.324340 21 6 0 2.445265 -0.000150 0.357486 22 1 0 2.078549 -0.000258 1.392448 23 1 0 3.533678 -0.000202 0.220573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.440069 2.842023 0.000000 4 C 1.461955 2.440069 1.341278 0.000000 5 H 1.087753 2.127588 3.390581 2.183647 0.000000 6 H 2.183648 3.390581 2.127588 1.087753 2.452271 7 C 3.358577 3.222145 3.769127 3.639643 3.845257 8 H 3.701312 3.170687 4.277394 4.235529 4.224721 9 C 3.639617 3.769030 3.222177 3.358566 4.252675 10 H 4.235471 4.277246 3.170692 3.701287 4.996002 11 H 3.443929 3.930610 1.088745 2.126730 4.302439 12 H 2.126730 1.088745 3.930610 3.443929 2.490551 13 C 2.918555 2.575912 1.499909 2.502396 4.004465 14 H 3.707830 3.319481 2.132905 3.227989 4.769419 15 H 3.687882 3.312052 2.127716 3.207250 4.748485 16 C 2.502398 1.499910 2.575913 2.918557 3.500227 17 H 3.227902 2.132896 3.319351 3.707684 4.142963 18 H 3.207345 2.127727 3.312185 3.688037 4.121889 19 O 3.266351 3.478851 4.328466 3.752470 3.338571 20 O 3.752460 4.328400 3.478814 3.266305 4.107246 21 C 3.494157 4.154795 4.154789 3.494125 3.485552 22 H 2.946020 3.892862 3.892839 2.945980 2.728147 23 H 4.553310 5.197240 5.197221 4.553271 4.429260 6 7 8 9 10 6 H 0.000000 7 C 4.252652 0.000000 8 H 4.996006 1.067178 0.000000 9 C 3.845225 1.345392 2.245141 0.000000 10 H 4.224702 2.245141 2.900115 1.067178 0.000000 11 H 2.490552 4.455766 5.061116 3.619525 3.325414 12 H 4.302439 3.619483 3.325374 4.455673 5.060967 13 C 3.500226 3.707285 3.853736 3.415764 3.221039 14 H 4.143038 3.475704 3.606735 3.002892 2.530925 15 H 4.121807 4.807708 4.886972 4.479255 4.160189 16 C 4.004467 3.415668 3.221008 3.707085 3.853464 17 H 4.769244 3.002549 2.530703 3.475217 3.606173 18 H 4.748670 4.479087 4.160013 4.807491 4.886680 19 O 4.107183 1.403743 2.064486 2.260650 3.321257 20 O 3.338494 2.260649 3.321257 1.403743 2.064487 21 C 3.485452 2.289039 3.259327 2.289039 3.259328 22 H 2.728031 2.981491 3.880889 2.981490 3.880886 23 H 4.429146 3.006602 3.913826 3.006603 3.913831 11 12 13 14 15 11 H 0.000000 12 H 5.019076 0.000000 13 C 2.192496 3.542895 0.000000 14 H 2.502740 4.205872 1.109562 0.000000 15 H 2.511296 4.205255 1.111193 1.767034 0.000000 16 C 3.542894 2.192496 1.543125 2.178007 2.175559 17 H 4.205723 2.502809 2.178010 2.276287 2.878057 18 H 4.205404 2.511225 2.175556 2.877916 2.267024 19 O 5.049495 3.712581 4.601955 4.608742 5.701759 20 O 3.712526 5.049453 4.192347 3.990827 5.217139 21 C 4.637873 4.637912 4.856332 4.873425 5.923593 22 H 4.410055 4.410113 4.806287 5.056325 5.800251 23 H 5.589867 5.589929 5.901071 5.826939 6.973608 16 17 18 19 20 16 C 0.000000 17 H 1.109563 0.000000 18 H 1.111191 1.767034 0.000000 19 O 4.192319 3.990596 5.217074 0.000000 20 O 4.601781 4.608298 5.701619 2.333923 0.000000 21 C 4.856249 4.873106 5.923536 1.458210 1.458211 22 H 4.806235 5.056063 5.800267 2.083597 2.083598 23 H 5.900988 5.826617 6.973541 2.082113 2.082112 21 22 23 21 C 0.000000 22 H 1.098010 0.000000 23 H 1.096990 1.868340 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): 1.7695033 0.8516417 0.8175861 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 366.3076799879 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551448837943E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=5.44D-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=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-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 -0.000603370 -0.000000681 0.000310215 2 6 -0.000600219 0.000000963 0.000306123 3 6 -0.000599921 -0.000000984 0.000305947 4 6 -0.000603132 0.000000680 0.000310055 5 1 -0.000054908 -0.000000402 0.000029008 6 1 -0.000054859 0.000000402 0.000028977 7 6 0.000824631 -0.000000009 -0.000471799 8 1 0.000082086 -0.000001156 -0.000048990 9 6 0.000824546 0.000000094 -0.000471762 10 1 0.000082069 0.000001164 -0.000048984 11 1 -0.000055188 0.000000258 0.000029219 12 1 -0.000055243 -0.000000264 0.000029253 13 6 -0.000483600 -0.000000472 0.000220919 14 1 -0.000028963 0.000001064 0.000023544 15 1 -0.000039736 -0.000000409 0.000006305 16 6 -0.000483349 0.000000437 0.000220724 17 1 -0.000028873 -0.000001104 0.000023560 18 1 -0.000039694 0.000000431 0.000006214 19 8 0.000809613 -0.000008716 -0.000386008 20 8 0.000809398 0.000008728 -0.000385913 21 6 0.000296419 -0.000000021 -0.000041624 22 1 -0.000010332 0.000000010 -0.000034676 23 1 0.000012625 -0.000000012 0.000039692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824631 RMS 0.000293378 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 = 0.005604629 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.76688 # 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 -0.782859 0.730837 1.510071 2 6 0 -1.462365 1.420986 0.582204 3 6 0 -1.462462 -1.421030 0.581930 4 6 0 -0.782883 -0.731106 1.509912 5 1 0 -0.201959 1.225826 2.285146 6 1 0 -0.201957 -1.226284 2.284846 7 6 0 1.054606 0.672851 -1.328201 8 1 0 0.576401 1.450253 -1.881243 9 6 0 1.054517 -0.672546 -1.328370 10 1 0 0.576202 -1.449746 -1.881602 11 1 0 -1.460591 -2.509577 0.560822 12 1 0 -1.460455 2.509537 0.561332 13 6 0 -2.280243 -0.771447 -0.494597 14 1 0 -1.926117 -1.137863 -1.480275 15 1 0 -3.326761 -1.133435 -0.402708 16 6 0 -2.280079 0.771666 -0.494533 17 1 0 -1.925670 1.138092 -1.480107 18 1 0 -3.326540 1.133865 -0.402833 19 8 0 1.907439 1.166917 -0.328708 20 8 0 1.907289 -1.166975 -0.329004 21 6 0 2.450190 -0.000151 0.356732 22 1 0 2.075904 -0.000257 1.389042 23 1 0 3.539511 -0.000204 0.227584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341258 0.000000 3 C 2.440048 2.842015 0.000000 4 C 1.461943 2.440049 1.341257 0.000000 5 H 1.087750 2.127610 3.390525 2.183585 0.000000 6 H 2.183586 3.390525 2.127610 1.087750 2.452110 7 C 3.381631 3.247230 3.790590 3.660922 3.865362 8 H 3.723729 3.197812 4.297494 4.255105 4.244410 9 C 3.660899 3.790497 3.247255 3.381614 4.270837 10 H 4.255048 4.297347 3.197807 3.723697 5.012585 11 H 3.443933 3.930621 1.088753 2.126738 4.302404 12 H 2.126738 1.088753 3.930621 3.443933 2.490634 13 C 2.918511 2.575885 1.499877 2.502352 4.004414 14 H 3.706918 3.319125 2.132569 3.227019 4.768453 15 H 3.688587 3.312263 2.127870 3.208005 4.749217 16 C 2.502353 1.499878 2.575886 2.918513 3.500209 17 H 3.226924 2.132559 3.318985 3.706761 4.141981 18 H 3.208106 2.127882 3.312405 3.688753 4.122705 19 O 3.287701 3.499984 4.345453 3.771054 3.359355 20 O 3.771045 4.345390 3.499939 3.287647 4.124101 21 C 3.509578 4.168759 4.168748 3.509541 3.500813 22 H 2.953248 3.897470 3.897443 2.953205 2.737690 23 H 4.567502 5.211938 5.211913 4.567458 4.442444 6 7 8 9 10 6 H 0.000000 7 C 4.270805 0.000000 8 H 5.012584 1.067188 0.000000 9 C 3.865318 1.345397 2.245115 0.000000 10 H 4.244379 2.245114 2.899998 1.067188 0.000000 11 H 2.490635 4.474648 5.078708 3.642732 3.352194 12 H 4.302404 3.642703 3.352170 4.474563 5.078564 13 C 3.500207 3.728553 3.875455 3.438834 3.247021 14 H 4.142063 3.490919 3.622390 3.020558 2.553416 15 H 4.122617 4.828622 4.908787 4.501652 4.185726 16 C 4.004416 3.438735 3.246987 3.728347 3.875174 17 H 4.768264 3.020194 2.553178 3.490409 3.621804 18 H 4.749415 4.501476 4.185541 4.828396 4.908482 19 O 4.124031 1.403713 2.064535 2.260624 3.321233 20 O 3.359264 2.260624 3.321233 1.403713 2.064536 21 C 3.500701 2.289014 3.259338 2.289014 3.259339 22 H 2.737565 2.979855 3.879079 2.979854 3.879076 23 H 4.442316 3.008026 3.915482 3.008027 3.915486 11 12 13 14 15 11 H 0.000000 12 H 5.019113 0.000000 13 C 2.192448 3.542865 0.000000 14 H 2.502876 4.205773 1.109607 0.000000 15 H 2.510925 4.205201 1.111162 1.767195 0.000000 16 C 3.542865 2.192448 1.543114 2.177907 2.175635 17 H 4.205612 2.502951 2.177910 2.275955 2.878139 18 H 4.205361 2.510849 2.175632 2.877988 2.267300 19 O 5.064730 3.733297 4.617515 4.618903 5.717862 20 O 3.733228 5.064695 4.209428 4.002658 5.234677 21 C 4.651137 4.651186 4.867920 4.880680 5.935844 22 H 4.414684 4.414749 4.808206 5.054038 5.803728 23 H 5.604375 5.604449 5.914887 5.838161 6.987644 16 17 18 19 20 16 C 0.000000 17 H 1.109608 0.000000 18 H 1.111160 1.767194 0.000000 19 O 4.209398 4.002408 5.234608 0.000000 20 O 4.617335 4.618436 5.717716 2.333892 0.000000 21 C 4.867833 4.880340 5.935784 1.458237 1.458237 22 H 4.808151 5.053756 5.803745 2.083588 2.083589 23 H 5.914801 5.837819 6.987574 2.082137 2.082136 21 22 23 21 C 0.000000 22 H 1.098068 0.000000 23 H 1.096950 1.868455 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): 1.7663364 0.8439598 0.8111762 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 365.7852844137 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553164321104E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-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 -0.000538938 -0.000000550 0.000277029 2 6 -0.000529943 0.000000776 0.000268473 3 6 -0.000529642 -0.000000799 0.000268293 4 6 -0.000538683 0.000000544 0.000276854 5 1 -0.000049143 -0.000000344 0.000025910 6 1 -0.000049089 0.000000342 0.000025876 7 6 0.000729284 0.000000056 -0.000413514 8 1 0.000072791 -0.000001130 -0.000042717 9 6 0.000729201 0.000000024 -0.000413477 10 1 0.000072774 0.000001138 -0.000042710 11 1 -0.000048340 0.000000233 0.000025359 12 1 -0.000048398 -0.000000240 0.000025396 13 6 -0.000427668 -0.000000515 0.000193842 14 1 -0.000026123 0.000000894 0.000020713 15 1 -0.000035031 -0.000000293 0.000005722 16 6 -0.000427354 0.000000487 0.000193599 17 1 -0.000026017 -0.000000942 0.000020731 18 1 -0.000034978 0.000000322 0.000005614 19 8 0.000712162 -0.000007738 -0.000336356 20 8 0.000711960 0.000007752 -0.000336269 21 6 0.000274880 -0.000000015 -0.000048988 22 1 -0.000005471 0.000000009 -0.000031056 23 1 0.000011768 -0.000000011 0.000031678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729284 RMS 0.000259240 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 = 0.005609913 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.02477 # 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 -0.792723 0.730831 1.515105 2 6 0 -1.471992 1.420981 0.587090 3 6 0 -1.472083 -1.421026 0.586813 4 6 0 -0.792742 -0.731101 1.514942 5 1 0 -0.212681 1.225746 2.290865 6 1 0 -0.212666 -1.226204 2.290556 7 6 0 1.067829 0.672854 -1.335772 8 1 0 0.591796 1.450199 -1.890786 9 6 0 1.067738 -0.672548 -1.335940 10 1 0 0.591593 -1.449690 -1.891143 11 1 0 -1.471029 -2.509592 0.566284 12 1 0 -1.470906 2.509552 0.566803 13 6 0 -2.288034 -0.771443 -0.491061 14 1 0 -1.931548 -1.137715 -1.475990 15 1 0 -3.334670 -1.133559 -0.401404 16 6 0 -2.287864 0.771661 -0.491002 17 1 0 -1.931074 1.137934 -1.475823 18 1 0 -3.334441 1.133997 -0.401556 19 8 0 1.917123 1.166903 -0.333304 20 8 0 1.916971 -1.166961 -0.333599 21 6 0 2.455345 -0.000151 0.355774 22 1 0 2.073977 -0.000255 1.385543 23 1 0 3.545470 -0.000207 0.233916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.440029 2.842007 0.000000 4 C 1.461932 2.440029 1.341239 0.000000 5 H 1.087747 2.127634 3.390470 2.183524 0.000000 6 H 2.183524 3.390470 2.127634 1.087747 2.451950 7 C 3.404778 3.272275 3.812062 3.682307 3.885600 8 H 3.746262 3.224894 4.317641 4.274810 4.264243 9 C 3.682288 3.811973 3.272291 3.404753 4.289138 10 H 4.274754 4.317496 3.224879 3.746220 5.029314 11 H 3.443937 3.930628 1.088760 2.126748 4.302368 12 H 2.126747 1.088760 3.930628 3.443937 2.490718 13 C 2.918472 2.575860 1.499849 2.502313 4.004368 14 H 3.706081 3.318798 2.132260 3.226126 4.767563 15 H 3.689235 3.312457 2.128014 3.208700 4.749890 16 C 2.502314 1.499849 2.575861 2.918474 3.500195 17 H 3.226023 2.132248 3.318646 3.705909 4.141077 18 H 3.208810 2.128027 3.312611 3.689415 4.123461 19 O 3.309085 3.521048 4.362420 3.789697 3.380205 20 O 3.789691 4.362359 3.520993 3.309021 4.141047 21 C 3.525384 4.182953 4.182936 3.525341 3.516499 22 H 2.961291 3.902735 3.902704 2.961243 2.747998 23 H 4.582116 5.226799 5.226768 4.582065 4.456198 6 7 8 9 10 6 H 0.000000 7 C 4.289096 0.000000 8 H 5.029306 1.067199 0.000000 9 C 3.885543 1.345403 2.245091 0.000000 10 H 4.264198 2.245090 2.899889 1.067199 0.000000 11 H 2.490718 4.493504 5.096311 3.665859 3.378867 12 H 4.302367 3.665845 3.378862 4.493429 5.096174 13 C 3.500193 3.749846 3.897222 3.461908 3.272995 14 H 4.141167 3.506292 3.638217 3.038373 2.576028 15 H 4.123366 4.849554 4.930639 4.524057 4.211271 16 C 4.004370 3.461802 3.272957 3.749630 3.896930 17 H 4.767356 3.037981 2.575766 3.505750 3.637600 18 H 4.750105 4.523869 4.211071 4.849315 4.930319 19 O 4.140967 1.403684 2.064583 2.260601 3.321213 20 O 3.380096 2.260601 3.321212 1.403684 2.064584 21 C 3.516372 2.288988 3.259351 2.288988 3.259351 22 H 2.747860 2.978418 3.877502 2.978417 3.877499 23 H 4.456055 3.009259 3.916916 3.009260 3.916920 11 12 13 14 15 11 H 0.000000 12 H 5.019144 0.000000 13 C 2.192405 3.542838 0.000000 14 H 2.503000 4.205681 1.109650 0.000000 15 H 2.510587 4.205151 1.111132 1.767344 0.000000 16 C 3.542837 2.192404 1.543104 2.177815 2.175706 17 H 4.205506 2.503080 2.177819 2.275649 2.878218 18 H 4.205325 2.510504 2.175702 2.878053 2.267556 19 O 5.079906 3.753883 4.633079 4.629176 5.733943 20 O 3.753796 5.079880 4.226499 4.014600 5.252185 21 C 4.664549 4.664610 4.879720 4.888174 5.948295 22 H 4.419844 4.419917 4.810771 5.052368 5.807842 23 H 5.618963 5.619051 5.928758 5.849396 7.001747 16 17 18 19 20 16 C 0.000000 17 H 1.109652 0.000000 18 H 1.111131 1.767344 0.000000 19 O 4.226465 4.014326 5.252111 0.000000 20 O 4.632890 4.628678 5.733790 2.333864 0.000000 21 C 4.879627 4.887807 5.948232 1.458261 1.458262 22 H 4.810711 5.052062 5.807860 2.083578 2.083579 23 H 5.928665 5.849026 7.001673 2.082162 2.082162 21 22 23 21 C 0.000000 22 H 1.098120 0.000000 23 H 1.096915 1.868566 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): 1.7632497 0.8363466 0.8047878 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 365.2653132884 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554677528542E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-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 -0.000478565 -0.000000428 0.000245805 2 6 -0.000466132 0.000000629 0.000234668 3 6 -0.000465817 -0.000000653 0.000234479 4 6 -0.000478288 0.000000417 0.000245609 5 1 -0.000043706 -0.000000289 0.000022974 6 1 -0.000043646 0.000000286 0.000022937 7 6 0.000642588 0.000000106 -0.000361191 8 1 0.000064347 -0.000001112 -0.000037085 9 6 0.000642505 -0.000000030 -0.000361151 10 1 0.000064330 0.000001118 -0.000037078 11 1 -0.000042229 0.000000215 0.000021965 12 1 -0.000042290 -0.000000223 0.000022004 13 6 -0.000376805 -0.000000546 0.000169611 14 1 -0.000023471 0.000000753 0.000018186 15 1 -0.000030751 -0.000000196 0.000005173 16 6 -0.000376419 0.000000525 0.000169315 17 1 -0.000023345 -0.000000811 0.000018208 18 1 -0.000030685 0.000000232 0.000005046 19 8 0.000623736 -0.000006876 -0.000292147 20 8 0.000623542 0.000006894 -0.000292064 21 6 0.000252145 -0.000000011 -0.000052748 22 1 -0.000001833 0.000000008 -0.000027680 23 1 0.000010790 -0.000000009 0.000025164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642588 RMS 0.000228136 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 = 0.005649399 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.28267 # 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 -0.802665 0.730825 1.520172 2 6 0 -1.481610 1.420976 0.591944 3 6 0 -1.481694 -1.421021 0.591662 4 6 0 -0.802677 -0.731095 1.520004 5 1 0 -0.223496 1.225667 2.296627 6 1 0 -0.223465 -1.226126 2.296307 7 6 0 1.081058 0.672858 -1.343297 8 1 0 0.607208 1.450149 -1.900274 9 6 0 1.080966 -0.672550 -1.343464 10 1 0 0.607001 -1.449637 -1.900629 11 1 0 -1.481390 -2.509604 0.571663 12 1 0 -1.481284 2.509564 0.572193 13 6 0 -2.295837 -0.771439 -0.487543 14 1 0 -1.937067 -1.137581 -1.471737 15 1 0 -3.342588 -1.133672 -0.400061 16 6 0 -2.295658 0.771656 -0.487491 17 1 0 -1.936554 1.137785 -1.471571 18 1 0 -3.342346 1.134123 -0.400249 19 8 0 1.926767 1.166891 -0.337833 20 8 0 1.926611 -1.166948 -0.338127 21 6 0 2.460707 -0.000151 0.354637 22 1 0 2.072697 -0.000254 1.381973 23 1 0 3.551547 -0.000210 0.239638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341224 0.000000 3 C 2.440011 2.841997 0.000000 4 C 1.461921 2.440011 1.341224 0.000000 5 H 1.087744 2.127660 3.390417 2.183464 0.000000 6 H 2.183464 3.390417 2.127660 1.087744 2.451793 7 C 3.428006 3.297288 3.833549 3.703787 3.905958 8 H 3.768902 3.251948 4.337843 4.294638 4.284208 9 C 3.703773 3.833465 3.297294 3.427972 4.307565 10 H 4.294584 4.337699 3.251920 3.768849 5.046180 11 H 3.443940 3.930632 1.088767 2.126757 4.302331 12 H 2.126757 1.088767 3.930633 3.443940 2.490801 13 C 2.918438 2.575838 1.499823 2.502279 4.004326 14 H 3.705311 3.318499 2.131976 3.225304 4.766743 15 H 3.689831 3.312633 2.128147 3.209340 4.750509 16 C 2.502280 1.499824 2.575838 2.918440 3.500185 17 H 3.225189 2.131963 3.318331 3.705120 4.140242 18 H 3.209462 2.128161 3.312804 3.690031 4.124166 19 O 3.330485 3.542044 4.379367 3.808382 3.401098 20 O 3.808381 4.379310 3.541978 3.330411 4.158064 21 C 3.541524 4.197354 4.197330 3.541474 3.532549 22 H 2.970064 3.908598 3.908563 2.970010 2.758981 23 H 4.597101 5.241808 5.241769 4.597043 4.470451 6 7 8 9 10 6 H 0.000000 7 C 4.307509 0.000000 8 H 5.046163 1.067211 0.000000 9 C 3.905882 1.345409 2.245070 0.000000 10 H 4.284145 2.245069 2.899787 1.067211 0.000000 11 H 2.490801 4.512348 5.113938 3.688922 3.405456 12 H 4.302331 3.688928 3.405474 4.512285 5.113810 13 C 3.500183 3.771171 3.919048 3.484993 3.298975 14 H 4.140341 3.521827 3.654221 3.056342 2.598771 15 H 4.124060 4.870513 4.952541 4.546479 4.236837 16 C 4.004328 3.484878 3.298930 3.770943 3.918741 17 H 4.766513 3.055911 2.598477 3.521243 3.653562 18 H 4.750748 4.546274 4.236617 4.870257 4.952201 19 O 4.157970 1.403656 2.064629 2.260579 3.321194 20 O 3.400966 2.260579 3.321194 1.403655 2.064630 21 C 3.532403 2.288964 3.259364 2.288964 3.259365 22 H 2.758827 2.977167 3.876141 2.977166 3.876138 23 H 4.470288 3.010318 3.918149 3.010319 3.918154 11 12 13 14 15 11 H 0.000000 12 H 5.019168 0.000000 13 C 2.192364 3.542811 0.000000 14 H 2.503112 4.205598 1.109691 0.000000 15 H 2.510277 4.205104 1.111105 1.767483 0.000000 16 C 3.542811 2.192364 1.543095 2.177731 2.175772 17 H 4.205405 2.503202 2.177735 2.275367 2.878296 18 H 4.205296 2.510186 2.175768 2.878113 2.267795 19 O 5.095030 3.774351 4.648647 4.639562 5.750005 20 O 3.774244 5.095014 4.243562 4.026654 5.269668 21 C 4.678096 4.678172 4.891714 4.895897 5.960929 22 H 4.425492 4.425574 4.813928 5.051275 5.812537 23 H 5.633627 5.633732 5.942683 5.860657 7.015914 16 17 18 19 20 16 C 0.000000 17 H 1.109693 0.000000 18 H 1.111103 1.767482 0.000000 19 O 4.243521 4.026345 5.269584 0.000000 20 O 4.648446 4.639023 5.749843 2.333839 0.000000 21 C 4.891612 4.895491 5.960860 1.458285 1.458285 22 H 4.813861 5.050934 5.812556 2.083568 2.083569 23 H 5.942583 5.860249 7.015833 2.082188 2.082188 21 22 23 21 C 0.000000 22 H 1.098167 0.000000 23 H 1.096885 1.868670 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): 1.7602415 0.8288050 0.7984251 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 364.7479859028 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556006647184E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.67D-08 Max=6.35D-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 -0.000422357 -0.000000321 0.000216662 2 6 -0.000408128 0.000000511 0.000204225 3 6 -0.000407792 -0.000000537 0.000204022 4 6 -0.000422046 0.000000305 0.000216441 5 1 -0.000038608 -0.000000241 0.000020208 6 1 -0.000038539 0.000000237 0.000020166 7 6 0.000563868 0.000000128 -0.000314264 8 1 0.000056691 -0.000001099 -0.000032030 9 6 0.000563785 -0.000000054 -0.000314224 10 1 0.000056674 0.000001104 -0.000032024 11 1 -0.000036728 0.000000197 0.000018947 12 1 -0.000036795 -0.000000206 0.000018990 13 6 -0.000330717 -0.000000563 0.000148008 14 1 -0.000021032 0.000000631 0.000015921 15 1 -0.000026886 -0.000000111 0.000004689 16 6 -0.000330246 0.000000550 0.000147650 17 1 -0.000020882 -0.000000700 0.000015947 18 1 -0.000026803 0.000000155 0.000004538 19 8 0.000543794 -0.000006147 -0.000252839 20 8 0.000543602 0.000006168 -0.000252756 21 6 0.000228686 -0.000000007 -0.000053621 22 1 0.000000778 0.000000008 -0.000024596 23 1 0.000009679 -0.000000008 0.000019941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563868 RMS 0.000199850 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 = 0.005747245 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.54056 # 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 -0.812668 0.730820 1.525262 2 6 0 -1.491219 1.420970 0.596766 3 6 0 -1.491295 -1.421016 0.596479 4 6 0 -0.812672 -0.731090 1.525089 5 1 0 -0.234383 1.225590 2.302417 6 1 0 -0.234331 -1.226049 2.302082 7 6 0 1.094300 0.672863 -1.350783 8 1 0 0.622647 1.450103 -1.909717 9 6 0 1.094205 -0.672553 -1.350949 10 1 0 0.622435 -1.449589 -1.910068 11 1 0 -1.491678 -2.509614 0.576962 12 1 0 -1.491592 2.509573 0.577507 13 6 0 -2.303659 -0.771435 -0.484035 14 1 0 -1.942686 -1.137461 -1.467511 15 1 0 -3.350520 -1.133774 -0.398662 16 6 0 -2.303466 0.771652 -0.483993 17 1 0 -1.942120 1.137645 -1.467346 18 1 0 -3.350261 1.134242 -0.398901 19 8 0 1.936369 1.166880 -0.342301 20 8 0 1.936210 -1.166937 -0.342593 21 6 0 2.466247 -0.000151 0.353348 22 1 0 2.071984 -0.000252 1.378346 23 1 0 3.557724 -0.000213 0.244827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.439995 2.841987 0.000000 4 C 1.461910 2.439995 1.341210 0.000000 5 H 1.087741 2.127687 3.390366 2.183405 0.000000 6 H 2.183405 3.390365 2.127687 1.087741 2.451639 7 C 3.451307 3.322276 3.855056 3.725354 3.926420 8 H 3.791646 3.278984 4.358107 4.314584 4.304297 9 C 3.725347 3.854978 3.322270 3.451261 4.326104 10 H 4.314533 4.357965 3.278940 3.791579 5.063176 11 H 3.443943 3.930635 1.088773 2.126768 4.302294 12 H 2.126768 1.088773 3.930635 3.443943 2.490883 13 C 2.918407 2.575817 1.499800 2.502249 4.004289 14 H 3.704606 3.318228 2.131715 3.224550 4.765990 15 H 3.690378 3.312793 2.128270 3.209929 4.751078 16 C 2.502250 1.499801 2.575818 2.918409 3.500178 17 H 3.224418 2.131700 3.318037 3.704388 4.139470 18 H 3.210067 2.128286 3.312987 3.690604 4.124822 19 O 3.351887 3.562972 4.396293 3.827096 3.422009 20 O 3.827100 4.396240 3.562892 3.351798 4.175133 21 C 3.557946 4.211932 4.211900 3.557887 3.548903 22 H 2.979474 3.914991 3.914951 2.979413 2.770546 23 H 4.612402 5.256943 5.256894 4.612333 4.485125 6 7 8 9 10 6 H 0.000000 7 C 4.326031 0.000000 8 H 5.063146 1.067224 0.000000 9 C 3.926321 1.345415 2.245052 0.000000 10 H 4.304210 2.245051 2.899692 1.067224 0.000000 11 H 2.490883 4.531185 5.131599 3.711930 3.431974 12 H 4.302294 3.711960 3.432021 4.531138 5.131481 13 C 3.500177 3.792542 3.940948 3.508105 3.324980 14 H 4.139583 3.537538 3.670418 3.074481 2.621664 15 H 4.124702 4.891512 4.974512 4.568934 4.262447 16 C 4.004290 3.507976 3.324925 3.792296 3.940621 17 H 4.765730 3.073996 2.621326 3.536896 3.669703 18 H 4.751347 4.568705 4.262198 4.891235 4.974145 19 O 4.175022 1.403627 2.064672 2.260558 3.321178 20 O 3.421848 2.260558 3.321178 1.403627 2.064673 21 C 3.548733 2.288940 3.259380 2.288941 3.259381 22 H 2.770371 2.976087 3.874979 2.976086 3.874975 23 H 4.484936 3.011223 3.919203 3.011224 3.919208 11 12 13 14 15 11 H 0.000000 12 H 5.019187 0.000000 13 C 2.192326 3.542787 0.000000 14 H 2.503214 4.205525 1.109730 0.000000 15 H 2.509995 4.205056 1.111079 1.767611 0.000000 16 C 3.542786 2.192326 1.543087 2.177655 2.175833 17 H 4.205306 2.503315 2.177660 2.275106 2.878372 18 H 4.205274 2.509891 2.175829 2.878164 2.268017 19 O 5.110104 3.794705 4.664225 4.650070 5.766054 20 O 3.794572 5.110101 4.260624 4.038829 5.287131 21 C 4.691756 4.691850 4.903885 4.903844 5.973726 22 H 4.431569 4.431663 4.817617 5.050714 5.817747 23 H 5.648351 5.648478 5.956663 5.871963 7.030141 16 17 18 19 20 16 C 0.000000 17 H 1.109732 0.000000 18 H 1.111076 1.767611 0.000000 19 O 4.260573 4.038472 5.287033 0.000000 20 O 4.664008 4.649474 5.765879 2.333817 0.000000 21 C 4.903772 4.903387 5.973649 1.458308 1.458308 22 H 4.817542 5.050327 5.817768 2.083558 2.083559 23 H 5.956552 5.871503 7.030052 2.082215 2.082215 21 22 23 21 C 0.000000 22 H 1.098209 0.000000 23 H 1.096859 1.868766 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): 1.7573102 0.8213372 0.7920916 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 364.2335017756 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557168507706E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=6.58D-08 Max=6.28D-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 -0.000370256 -0.000000225 0.000189586 2 6 -0.000355442 0.000000416 0.000176817 3 6 -0.000355073 -0.000000445 0.000176595 4 6 -0.000369897 0.000000205 0.000189328 5 1 -0.000033868 -0.000000194 0.000017639 6 1 -0.000033788 0.000000189 0.000017590 7 6 0.000492592 0.000000158 -0.000272189 8 1 0.000049764 -0.000001092 -0.000027505 9 6 0.000492508 -0.000000085 -0.000272149 10 1 0.000049746 0.000001097 -0.000027498 11 1 -0.000031791 0.000000180 0.000016269 12 1 -0.000031866 -0.000000190 0.000016318 13 6 -0.000289085 -0.000000563 0.000128785 14 1 -0.000018807 0.000000527 0.000013881 15 1 -0.000023404 -0.000000044 0.000004281 16 6 -0.000288506 0.000000558 0.000128347 17 1 -0.000018628 -0.000000610 0.000013914 18 1 -0.000023300 0.000000097 0.000004100 19 8 0.000471653 -0.000005557 -0.000217946 20 8 0.000471458 0.000005581 -0.000217859 21 6 0.000204997 -0.000000004 -0.000052274 22 1 0.000002556 0.000000008 -0.000021827 23 1 0.000008437 -0.000000007 0.000015797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492592 RMS 0.000174175 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 = 0.005930576 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.79846 # 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 -0.822716 0.730815 1.530364 2 6 0 -1.500816 1.420965 0.601556 3 6 0 -1.500881 -1.421012 0.601260 4 6 0 -0.822709 -0.731086 1.530183 5 1 0 -0.245318 1.225515 2.308218 6 1 0 -0.245237 -1.225974 2.307862 7 6 0 1.107560 0.672867 -1.358238 8 1 0 0.638125 1.450061 -1.919125 9 6 0 1.107463 -0.672555 -1.358402 10 1 0 0.637906 -1.449543 -1.919473 11 1 0 -1.501892 -2.509623 0.582183 12 1 0 -1.501834 2.509580 0.582747 13 6 0 -2.311510 -0.771432 -0.480528 14 1 0 -1.948425 -1.137355 -1.463307 15 1 0 -3.358477 -1.133864 -0.397189 16 6 0 -2.311298 0.771648 -0.480501 17 1 0 -1.947785 1.137512 -1.463146 18 1 0 -3.358192 1.134358 -0.397496 19 8 0 1.945930 1.166871 -0.346711 20 8 0 1.945767 -1.166927 -0.347000 21 6 0 2.471934 -0.000151 0.351933 22 1 0 2.071757 -0.000250 1.374677 23 1 0 3.563984 -0.000216 0.249564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.439979 2.841977 0.000000 4 C 1.461901 2.439979 1.341198 0.000000 5 H 1.087738 2.127715 3.390316 2.183347 0.000000 6 H 2.183348 3.390316 2.127715 1.087737 2.451489 7 C 3.474672 3.347248 3.876587 3.746998 3.946973 8 H 3.814492 3.306017 4.378441 4.334647 4.324503 9 C 3.747000 3.876517 3.347226 3.474610 4.344743 10 H 4.334600 4.378303 3.305952 3.814408 5.080295 11 H 3.443946 3.930635 1.088778 2.126778 4.302258 12 H 2.126778 1.088778 3.930636 3.443946 2.490965 13 C 2.918380 2.575798 1.499780 2.502222 4.004254 14 H 3.703963 3.317983 2.131477 3.223859 4.765304 15 H 3.690876 3.312936 2.128384 3.210468 4.751594 16 C 2.502223 1.499780 2.575799 2.918382 3.500174 17 H 3.223707 2.131459 3.317761 3.703710 4.138759 18 H 3.210628 2.128402 3.313161 3.691138 4.125432 19 O 3.373271 3.583829 4.413195 3.845820 3.442914 20 O 3.845832 4.413148 3.583732 3.373164 4.192233 21 C 3.574595 4.226656 4.226614 3.574522 3.565497 22 H 2.989426 3.921842 3.921795 2.989354 2.782595 23 H 4.627958 5.272177 5.272116 4.627875 4.500139 6 7 8 9 10 6 H 0.000000 7 C 4.344645 0.000000 8 H 5.080247 1.067237 0.000000 9 C 3.946842 1.345422 2.245036 0.000000 10 H 4.324383 2.245036 2.899604 1.067237 0.000000 11 H 2.490964 4.550023 5.149302 3.734892 3.458437 12 H 4.302258 3.734953 3.458521 4.549997 5.149199 13 C 3.500173 3.813976 3.962946 3.531262 3.351037 14 H 4.138890 3.553447 3.686832 3.092813 2.644741 15 H 4.125293 4.912573 4.996577 4.591444 4.288132 16 C 4.004256 3.531115 3.350967 3.813707 3.962592 17 H 4.765001 3.092254 2.644340 3.552725 3.686040 18 H 4.751907 4.591181 4.287840 4.912265 4.996174 19 O 4.192097 1.403600 2.064713 2.260539 3.321165 20 O 3.442714 2.260539 3.321164 1.403599 2.064714 21 C 3.565293 2.288920 3.259398 2.288920 3.259399 22 H 2.782390 2.975161 3.873995 2.975160 3.873991 23 H 4.499915 3.011990 3.920098 3.011991 3.920103 11 12 13 14 15 11 H 0.000000 12 H 5.019203 0.000000 13 C 2.192291 3.542764 0.000000 14 H 2.503305 4.205463 1.109767 0.000000 15 H 2.509738 4.205007 1.111054 1.767729 0.000000 16 C 3.542763 2.192291 1.543080 2.177585 2.175890 17 H 4.205208 2.503422 2.177591 2.274867 2.878448 18 H 4.205260 2.509618 2.175885 2.878207 2.268222 19 O 5.125127 3.814949 4.679821 4.660713 5.782098 20 O 3.814782 5.125143 4.277692 4.051141 5.304584 21 C 4.705502 4.705619 4.916217 4.912015 5.986666 22 H 4.438013 4.438124 4.821777 5.050645 5.823403 23 H 5.663113 5.663267 5.970698 5.883337 7.044424 16 17 18 19 20 16 C 0.000000 17 H 1.109770 0.000000 18 H 1.111052 1.767729 0.000000 19 O 4.277627 4.050717 5.304465 0.000000 20 O 4.679583 4.660039 5.781907 2.333798 0.000000 21 C 4.916088 4.911487 5.986579 1.458329 1.458330 22 H 4.821688 5.050194 5.823425 2.083550 2.083551 23 H 5.970570 5.882805 7.044322 2.082242 2.082242 21 22 23 21 C 0.000000 22 H 1.098247 0.000000 23 H 1.096838 1.868855 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): 1.7544546 0.8139453 0.7857906 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 363.7220448987 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558178702676E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=3.94D-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=6.48D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-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 -0.000322189 -0.000000142 0.000164574 2 6 -0.000307698 0.000000338 0.000152181 3 6 -0.000307270 -0.000000371 0.000151925 4 6 -0.000321768 0.000000117 0.000164269 5 1 -0.000029476 -0.000000152 0.000015258 6 1 -0.000029379 0.000000144 0.000015200 7 6 0.000428224 0.000000181 -0.000234558 8 1 0.000043521 -0.000001095 -0.000023459 9 6 0.000428134 -0.000000107 -0.000234508 10 1 0.000043501 0.000001098 -0.000023452 11 1 -0.000027355 0.000000163 0.000013888 12 1 -0.000027441 -0.000000175 0.000013945 13 6 -0.000251585 -0.000000546 0.000111718 14 1 -0.000016786 0.000000432 0.000012041 15 1 -0.000020286 0.000000010 0.000003943 16 6 -0.000250863 0.000000553 0.000111174 17 1 -0.000016567 -0.000000536 0.000012087 18 1 -0.000020152 0.000000055 0.000003721 19 8 0.000406675 -0.000005093 -0.000186947 20 8 0.000406470 0.000005124 -0.000186858 21 6 0.000181518 0.000000001 -0.000049309 22 1 0.000003675 0.000000008 -0.000019369 23 1 0.000007096 -0.000000007 0.000012537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428224 RMS 0.000150923 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 = 0.006223332 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.05635 # 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 -0.832792 0.730810 1.535466 2 6 0 -1.510399 1.420959 0.606312 3 6 0 -1.510449 -1.421007 0.606006 4 6 0 -0.832770 -0.731082 1.535273 5 1 0 -0.256276 1.225441 2.314012 6 1 0 -0.256154 -1.225902 2.313626 7 6 0 1.120850 0.672872 -1.365671 8 1 0 0.653659 1.450023 -1.928515 9 6 0 1.120749 -0.672557 -1.365834 10 1 0 0.653432 -1.449502 -1.928859 11 1 0 -1.512030 -2.509629 0.587324 12 1 0 -1.512009 2.509586 0.587916 13 6 0 -2.319400 -0.771430 -0.477012 14 1 0 -1.954311 -1.137265 -1.459120 15 1 0 -3.366469 -1.133940 -0.395613 16 6 0 -2.319161 0.771644 -0.477005 17 1 0 -1.953565 1.137382 -1.458964 18 1 0 -3.366149 1.134471 -0.396020 19 8 0 1.955451 1.166863 -0.351064 20 8 0 1.955282 -1.166919 -0.351351 21 6 0 2.477735 -0.000151 0.350420 22 1 0 2.071931 -0.000247 1.370980 23 1 0 3.570303 -0.000219 0.253930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.439965 2.841966 0.000000 4 C 1.461892 2.439965 1.341187 0.000000 5 H 1.087734 2.127743 3.390269 2.183292 0.000000 6 H 2.183292 3.390269 2.127743 1.087734 2.451343 7 C 3.498095 3.372213 3.898150 3.768712 3.967603 8 H 3.837444 3.333068 4.398861 4.354827 4.344819 9 C 3.768727 3.898091 3.372170 3.498011 4.363469 10 H 4.354787 4.398727 3.332976 3.837334 5.097533 11 H 3.443949 3.930635 1.088783 2.126789 4.302223 12 H 2.126789 1.088783 3.930635 3.443949 2.491044 13 C 2.918355 2.575781 1.499761 2.502198 4.004222 14 H 3.703384 3.317767 2.131260 3.223233 4.764686 15 H 3.691324 3.313059 2.128487 3.210958 4.752057 16 C 2.502199 1.499761 2.575781 2.918358 3.500172 17 H 3.223049 2.131239 3.317500 3.703080 4.138103 18 H 3.211149 2.128510 3.313329 3.691638 4.125998 19 O 3.394619 3.604615 4.430070 3.864536 3.463783 20 O 3.864558 4.430031 3.604495 3.394486 4.209339 21 C 3.591411 4.241492 4.241435 3.591320 3.582260 22 H 2.999819 3.929075 3.929019 2.999733 2.795025 23 H 4.643704 5.287481 5.287403 4.643603 4.515405 6 7 8 9 10 6 H 0.000000 7 C 4.363337 0.000000 8 H 5.097460 1.067251 0.000000 9 C 3.967427 1.345429 2.245024 0.000000 10 H 4.344655 2.245023 2.899525 1.067251 0.000000 11 H 2.491044 4.568868 5.167060 3.757817 3.484864 12 H 4.302222 3.757921 3.484999 4.568872 5.166978 13 C 3.500171 3.835498 3.985072 3.554491 3.377184 14 H 4.138261 3.569585 3.703498 3.111374 2.668046 15 H 4.125832 4.933722 5.018773 4.614036 4.313934 16 C 4.004224 3.554315 3.377090 3.835195 3.984680 17 H 4.764321 3.110707 2.667553 3.568748 3.702594 18 H 4.752432 4.613724 4.313579 4.933370 5.018320 19 O 4.209168 1.403572 2.064750 2.260521 3.321153 20 O 3.463529 2.260520 3.321152 1.403572 2.064752 21 C 3.582010 2.288901 3.259418 2.288901 3.259419 22 H 2.794779 2.974375 3.873170 2.974374 3.873166 23 H 4.515133 3.012637 3.920852 3.012638 3.920857 11 12 13 14 15 11 H 0.000000 12 H 5.019215 0.000000 13 C 2.192258 3.542742 0.000000 14 H 2.503384 4.205414 1.109802 0.000000 15 H 2.509508 4.204953 1.111032 1.767837 0.000000 16 C 3.542741 2.192258 1.543074 2.177521 2.175943 17 H 4.205109 2.503524 2.177528 2.274647 2.878527 18 H 4.205258 2.509364 2.175937 2.878238 2.268412 19 O 5.140097 3.835083 4.695444 4.671513 5.798147 20 O 3.834871 5.140138 4.294778 4.063613 5.322037 21 C 4.719304 4.719454 4.928694 4.920416 5.999730 22 H 4.444760 4.444893 4.826343 5.051029 5.829434 23 H 5.677887 5.678078 5.984785 5.894809 7.058756 16 17 18 19 20 16 C 0.000000 17 H 1.109805 0.000000 18 H 1.111029 1.767838 0.000000 19 O 4.294691 4.063092 5.321888 0.000000 20 O 4.695176 4.670728 5.797932 2.333782 0.000000 21 C 4.928541 4.919784 5.999627 1.458350 1.458350 22 H 4.826236 5.050485 5.829458 2.083543 2.083544 23 H 5.984633 5.894172 7.058634 2.082270 2.082269 21 22 23 21 C 0.000000 22 H 1.098281 0.000000 23 H 1.096820 1.868936 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): 1.7516735 0.8066312 0.7795253 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 363.2137874473 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559051692435E-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=1.05D-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=5.37D-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=6.39D-08 Max=6.15D-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 -0.000278039 -0.000000080 0.000141586 2 6 -0.000264562 0.000000278 0.000130099 3 6 -0.000264055 -0.000000317 0.000129798 4 6 -0.000277523 0.000000048 0.000141211 5 1 -0.000025424 -0.000000114 0.000013065 6 1 -0.000025305 0.000000104 0.000012996 7 6 0.000370284 0.000000201 -0.000200970 8 1 0.000037918 -0.000001108 -0.000019848 9 6 0.000370185 -0.000000123 -0.000200915 10 1 0.000037896 0.000001109 -0.000019841 11 1 -0.000023372 0.000000144 0.000011771 12 1 -0.000023479 -0.000000159 0.000011843 13 6 -0.000217898 -0.000000512 0.000096593 14 1 -0.000014957 0.000000344 0.000010380 15 1 -0.000017508 0.000000054 0.000003665 16 6 -0.000216985 0.000000536 0.000095909 17 1 -0.000014683 -0.000000476 0.000010443 18 1 -0.000017331 0.000000027 0.000003386 19 8 0.000348234 -0.000004743 -0.000159419 20 8 0.000348008 0.000004780 -0.000159314 21 6 0.000158623 0.000000004 -0.000045223 22 1 0.000004288 0.000000009 -0.000017208 23 1 0.000005685 -0.000000006 0.000009991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370284 RMS 0.000129918 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 = 0.006659552 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.31425 # 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 -0.842876 0.730805 1.540554 2 6 0 -1.519965 1.420953 0.611035 3 6 0 -1.519994 -1.421003 0.610713 4 6 0 -0.842831 -0.731079 1.540344 5 1 0 -0.267226 1.225371 2.319777 6 1 0 -0.267045 -1.225833 2.319348 7 6 0 1.134182 0.672877 -1.373096 8 1 0 0.669274 1.449989 -1.937908 9 6 0 1.134077 -0.672559 -1.373256 10 1 0 0.669036 -1.449463 -1.938246 11 1 0 -1.522089 -2.509635 0.592385 12 1 0 -1.522122 2.509590 0.593016 13 6 0 -2.327348 -0.771428 -0.473475 14 1 0 -1.960380 -1.137193 -1.454945 15 1 0 -3.374513 -1.134000 -0.393900 16 6 0 -2.327067 0.771641 -0.473498 17 1 0 -1.959476 1.137252 -1.454797 18 1 0 -3.374139 1.134587 -0.394456 19 8 0 1.964928 1.166857 -0.355361 20 8 0 1.964752 -1.166911 -0.355645 21 6 0 2.483616 -0.000151 0.348838 22 1 0 2.072417 -0.000243 1.367269 23 1 0 3.576655 -0.000223 0.258007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341178 0.000000 3 C 2.439953 2.841956 0.000000 4 C 1.461884 2.439953 1.341178 0.000000 5 H 1.087731 2.127771 3.390224 2.183239 0.000000 6 H 2.183239 3.390224 2.127770 1.087731 2.451203 7 C 3.521571 3.397188 3.919755 3.790488 3.988296 8 H 3.860508 3.360167 4.419385 4.375129 4.365246 9 C 3.790523 3.919712 3.397116 3.521456 4.382269 10 H 4.375099 4.419259 3.360038 3.860363 5.114888 11 H 3.443951 3.930633 1.088788 2.126800 4.302189 12 H 2.126800 1.088788 3.930634 3.443951 2.491122 13 C 2.918333 2.575765 1.499744 2.502176 4.004193 14 H 3.702870 3.317582 2.131064 3.222670 4.764137 15 H 3.691719 3.313160 2.128581 3.211396 4.752463 16 C 2.502178 1.499744 2.575765 2.918336 3.500172 17 H 3.222440 2.131037 3.317249 3.702489 4.137498 18 H 3.211634 2.128609 3.313496 3.692110 4.126525 19 O 3.415903 3.625323 4.446909 3.883216 3.484580 20 O 3.883255 4.446883 3.625172 3.415735 4.226419 21 C 3.608329 4.256401 4.256325 3.608212 3.599116 22 H 3.010548 3.936611 3.936541 3.010440 2.807727 23 H 4.659569 5.302821 5.302721 4.659441 4.530827 6 7 8 9 10 6 H 0.000000 7 C 4.382086 0.000000 8 H 5.114778 1.067265 0.000000 9 C 3.988055 1.345436 2.245013 0.000000 10 H 4.365016 2.245013 2.899452 1.067266 0.000000 11 H 2.491121 4.587730 5.184889 3.780715 3.511279 12 H 4.302188 3.780881 3.511488 4.587776 5.184839 13 C 3.500170 3.857139 4.007369 3.577826 3.403469 14 H 4.137696 3.585995 3.720463 3.130211 2.691638 15 H 4.126319 4.954993 5.041148 4.636750 4.339908 16 C 4.004196 3.577607 3.403339 3.856786 4.006921 17 H 4.763682 3.129383 2.691009 3.584987 3.719394 18 H 4.752930 4.636363 4.339460 4.954577 5.040621 19 O 4.226197 1.403545 2.064785 2.260504 3.321143 20 O 3.484247 2.260503 3.321143 1.403545 2.064786 21 C 3.598798 2.288885 3.259440 2.288885 3.259441 22 H 2.807421 2.973714 3.872490 2.973713 3.872486 23 H 4.530483 3.013176 3.921481 3.013178 3.921488 11 12 13 14 15 11 H 0.000000 12 H 5.019225 0.000000 13 C 2.192228 3.542721 0.000000 14 H 2.503449 4.205383 1.109835 0.000000 15 H 2.509304 4.204891 1.111011 1.767936 0.000000 16 C 3.542720 2.192227 1.543069 2.177463 2.175993 17 H 4.205002 2.503624 2.177471 2.274445 2.878613 18 H 4.205270 2.509124 2.175984 2.878252 2.268587 19 O 5.155007 3.855109 4.711107 4.682496 5.814211 20 O 3.854832 5.155086 4.311892 4.076273 5.339504 21 C 4.733127 4.733325 4.941300 4.929056 6.012899 22 H 4.451737 4.451903 4.831252 5.051831 5.835767 23 H 5.692639 5.692883 5.998922 5.906408 7.073130 16 17 18 19 20 16 C 0.000000 17 H 1.109839 0.000000 18 H 1.111007 1.767937 0.000000 19 O 4.311771 4.075608 5.339307 0.000000 20 O 4.710795 4.681546 5.813962 2.333768 0.000000 21 C 4.941111 4.928271 6.012771 1.458370 1.458370 22 H 4.831117 5.051150 5.835794 2.083538 2.083539 23 H 5.998734 5.905615 7.072979 2.082297 2.082296 21 22 23 21 C 0.000000 22 H 1.098311 0.000000 23 H 1.096806 1.869008 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): 1.7489660 0.7993966 0.7732985 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 362.7089007762 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559800897569E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=6.31D-08 Max=6.09D-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=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237673 -0.000000035 0.000120575 2 6 -0.000225734 0.000000234 0.000110380 3 6 -0.000225095 -0.000000280 0.000110005 4 6 -0.000237017 -0.000000007 0.000120095 5 1 -0.000021706 -0.000000081 0.000011059 6 1 -0.000021551 0.000000066 0.000010972 7 6 0.000318324 0.000000219 -0.000171067 8 1 0.000032915 -0.000001135 -0.000016626 9 6 0.000318204 -0.000000133 -0.000170996 10 1 0.000032889 0.000001135 -0.000016619 11 1 -0.000019810 0.000000123 0.000009899 12 1 -0.000019942 -0.000000144 0.000009987 13 6 -0.000187742 -0.000000461 0.000083232 14 1 -0.000013307 0.000000257 0.000008876 15 1 -0.000015048 0.000000091 0.000003443 16 6 -0.000186545 0.000000509 0.000082338 17 1 -0.000012954 -0.000000432 0.000008966 18 1 -0.000014810 0.000000014 0.000003082 19 8 0.000295762 -0.000004499 -0.000134995 20 8 0.000295501 0.000004545 -0.000134867 21 6 0.000136592 0.000000010 -0.000040422 22 1 0.000004520 0.000000010 -0.000015333 23 1 0.000004228 -0.000000006 0.000008017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318324 RMS 0.000110998 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 = 0.007286783 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.57214 # 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 -0.852946 0.730800 1.545611 2 6 0 -1.529514 1.420947 0.615723 3 6 0 -1.529511 -1.420999 0.615378 4 6 0 -0.852865 -0.731076 1.545376 5 1 0 -0.278136 1.225302 2.325490 6 1 0 -0.277865 -1.225767 2.324995 7 6 0 1.147575 0.672882 -1.380527 8 1 0 0.685005 1.449959 -1.947331 9 6 0 1.147464 -0.672561 -1.380684 10 1 0 0.684750 -1.449427 -1.947659 11 1 0 -1.532061 -2.509639 0.597361 12 1 0 -1.532176 2.509593 0.598052 13 6 0 -2.335373 -0.771427 -0.469899 14 1 0 -1.966682 -1.137146 -1.450775 15 1 0 -3.382630 -1.134036 -0.392003 16 6 0 -2.335027 0.771637 -0.469970 17 1 0 -1.965531 1.137113 -1.450640 18 1 0 -3.382171 1.134711 -0.392790 19 8 0 1.974356 1.166852 -0.359600 20 8 0 1.974171 -1.166904 -0.359878 21 6 0 2.489536 -0.000151 0.347218 22 1 0 2.073121 -0.000238 1.363556 23 1 0 3.583006 -0.000228 0.261884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.439941 2.841947 0.000000 4 C 1.461876 2.439941 1.341171 0.000000 5 H 1.087727 2.127799 3.390182 2.183188 0.000000 6 H 2.183188 3.390182 2.127798 1.087727 2.451069 7 C 3.545098 3.422195 3.941417 3.812318 4.009038 8 H 3.883700 3.387356 4.440041 4.395562 4.385786 9 C 3.812383 3.941399 3.422079 3.544936 4.401130 10 H 4.395547 4.439926 3.387170 3.883502 5.132362 11 H 3.443955 3.930630 1.088792 2.126811 4.302156 12 H 2.126811 1.088792 3.930631 3.443955 2.491197 13 C 2.918314 2.575750 1.499728 2.502157 4.004167 14 H 3.702426 3.317435 2.130887 3.222173 4.763668 15 H 3.692055 3.313230 2.128665 3.211779 4.752803 16 C 2.502159 1.499729 2.575751 2.918317 3.500173 17 H 3.221872 2.130852 3.316999 3.701928 4.136936 18 H 3.212091 2.128702 3.313670 3.692566 4.127020 19 O 3.437093 3.645946 4.463703 3.901826 3.505260 20 O 3.901892 4.463696 3.645748 3.436870 4.243435 21 C 3.625275 4.271344 4.271237 3.625118 3.615979 22 H 3.021495 3.944363 3.944274 3.021354 2.820581 23 H 4.675470 5.318157 5.318024 4.675301 4.546296 6 7 8 9 10 6 H 0.000000 7 C 4.400868 0.000000 8 H 5.132192 1.067280 0.000000 9 C 4.008697 1.345443 2.245005 0.000000 10 H 4.385456 2.245004 2.899387 1.067280 0.000000 11 H 2.491195 4.606619 5.202813 3.803600 3.537715 12 H 4.302155 3.803859 3.538035 4.606731 5.202812 13 C 3.500171 3.878943 4.029893 3.601313 3.429956 14 H 4.137196 3.602740 3.737796 3.149390 2.715603 15 H 4.126749 4.976434 5.063766 4.659636 4.366133 16 C 4.004169 3.601025 3.429768 3.878511 4.029360 17 H 4.763070 3.148310 2.714759 3.601465 3.736470 18 H 4.753413 4.659132 4.365536 4.975918 5.063125 19 O 4.243133 1.403519 2.064817 2.260487 3.321135 20 O 3.504807 2.260487 3.321134 1.403518 2.064818 21 C 3.615556 2.288872 3.259465 2.288873 3.259466 22 H 2.820181 2.973167 3.871940 2.973165 3.871934 23 H 4.545843 3.013622 3.922000 3.013623 3.922008 11 12 13 14 15 11 H 0.000000 12 H 5.019233 0.000000 13 C 2.192199 3.542702 0.000000 14 H 2.503496 4.205377 1.109866 0.000000 15 H 2.509130 4.204810 1.110991 1.768027 0.000000 16 C 3.542701 2.192198 1.543064 2.177409 2.176038 17 H 4.204879 2.503725 2.177420 2.274260 2.878715 18 H 4.205306 2.508895 2.176028 2.878243 2.268748 19 O 5.169848 3.875024 4.726823 4.693703 5.830303 20 O 3.874649 5.169984 4.329050 4.089164 5.356998 21 C 4.746930 4.747199 4.954018 4.937956 6.026150 22 H 4.458866 4.459082 4.836436 5.053022 5.842321 23 H 5.707328 5.707652 6.013107 5.918176 7.087536 16 17 18 19 20 16 C 0.000000 17 H 1.109871 0.000000 18 H 1.110986 1.768028 0.000000 19 O 4.328875 4.088272 5.356727 0.000000 20 O 4.726442 4.692495 5.830002 2.333757 0.000000 21 C 4.953773 4.936931 6.025983 1.458389 1.458390 22 H 4.836257 5.052127 5.842352 2.083536 2.083537 23 H 6.012861 5.917140 7.087339 2.082324 2.082323 21 22 23 21 C 0.000000 22 H 1.098337 0.000000 23 H 1.096794 1.869073 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): 1.7463313 0.7922436 0.7671135 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 362.2075726789 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560438782319E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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=3.92D-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=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-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 -0.000200965 -0.000000006 0.000101495 2 6 -0.000190923 0.000000207 0.000092847 3 6 -0.000190080 -0.000000265 0.000092355 4 6 -0.000200091 -0.000000049 0.000100852 5 1 -0.000018314 -0.000000054 0.000009241 6 1 -0.000018104 0.000000032 0.000009126 7 6 0.000271918 0.000000241 -0.000144511 8 1 0.000028475 -0.000001181 -0.000013751 9 6 0.000271769 -0.000000143 -0.000144415 10 1 0.000028444 0.000001177 -0.000013743 11 1 -0.000016625 0.000000102 0.000008242 12 1 -0.000016803 -0.000000129 0.000008360 13 6 -0.000160857 -0.000000392 0.000071477 14 1 -0.000011833 0.000000166 0.000007512 15 1 -0.000012891 0.000000123 0.000003278 16 6 -0.000159225 0.000000474 0.000070262 17 1 -0.000011356 -0.000000405 0.000007644 18 1 -0.000012554 0.000000018 0.000002788 19 8 0.000248747 -0.000004360 -0.000113379 20 8 0.000248434 0.000004422 -0.000113220 21 6 0.000115628 0.000000017 -0.000035229 22 1 0.000004473 0.000000014 -0.000013736 23 1 0.000002735 -0.000000007 0.000006503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271918 RMS 0.000094014 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 = 0.008181652 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.83004 # 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 -0.862975 0.730795 1.550622 2 6 0 -1.539043 1.420941 0.620379 3 6 0 -1.538990 -1.420996 0.619996 4 6 0 -0.862838 -0.731075 1.550344 5 1 0 -0.288971 1.225236 2.331127 6 1 0 -0.288550 -1.225706 2.330522 7 6 0 1.161054 0.672889 -1.387986 8 1 0 0.700896 1.449934 -1.956822 9 6 0 1.160934 -0.672561 -1.388137 10 1 0 0.700616 -1.449394 -1.957135 11 1 0 -1.541933 -2.509644 0.602243 12 1 0 -1.542180 2.509595 0.603033 13 6 0 -2.343504 -0.771426 -0.466262 14 1 0 -1.973293 -1.137137 -1.446600 15 1 0 -3.390852 -1.134037 -0.389849 16 6 0 -2.343050 0.771634 -0.466413 17 1 0 -1.971733 1.136952 -1.446487 18 1 0 -3.390252 1.134859 -0.391019 19 8 0 1.983727 1.166849 -0.363776 20 8 0 1.983528 -1.166898 -0.364047 21 6 0 2.495445 -0.000150 0.345597 22 1 0 2.073931 -0.000230 1.359857 23 1 0 3.589314 -0.000235 0.265662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.439931 2.841937 0.000000 4 C 1.461870 2.439931 1.341164 0.000000 5 H 1.087724 2.127825 3.390142 2.183140 0.000000 6 H 2.183141 3.390142 2.127824 1.087724 2.450942 7 C 3.568678 3.447265 3.963153 3.834193 4.029822 8 H 3.907046 3.414693 4.460865 4.416138 4.406453 9 C 3.834308 3.963176 3.447077 3.568438 4.420044 10 H 4.416152 4.460771 3.414417 3.906761 5.149963 11 H 3.443958 3.930627 1.088796 2.126822 4.302125 12 H 2.126822 1.088796 3.930629 3.443958 2.491269 13 C 2.918296 2.575737 1.499713 2.502140 4.004142 14 H 3.702069 3.317339 2.130731 3.221750 4.763294 15 H 3.692314 3.313256 2.128738 3.212100 4.753057 16 C 2.502143 1.499714 2.575737 2.918300 3.500175 17 H 3.221330 2.130682 3.316733 3.701375 4.136406 18 H 3.212532 2.128789 3.313867 3.693023 4.127492 19 O 3.458146 3.666474 4.480433 3.920320 3.525772 20 O 3.920430 4.480459 3.666202 3.457837 4.260343 21 C 3.642163 4.286268 4.286113 3.641940 3.632750 22 H 3.032525 3.952232 3.952110 3.032331 2.833450 23 H 4.691311 5.333442 5.333255 4.691075 4.561690 6 7 8 9 10 6 H 0.000000 7 C 4.419651 0.000000 8 H 5.149696 1.067295 0.000000 9 C 4.029317 1.345450 2.244999 0.000000 10 H 4.405960 2.244998 2.899328 1.067296 0.000000 11 H 2.491267 4.625545 5.220857 3.826484 3.564207 12 H 4.302125 3.826895 3.564706 4.625766 5.220938 13 C 3.500172 3.900968 4.052725 3.625013 3.456734 14 H 4.136768 3.619912 3.755602 3.169011 2.740062 15 H 4.127117 4.998111 5.086719 4.682766 4.392716 16 C 4.004145 3.624610 3.456446 3.900408 4.052052 17 H 4.762463 3.167513 2.738859 3.618197 3.753852 18 H 4.753904 4.682067 4.391868 4.997430 5.085891 19 O 4.259907 1.403493 2.064845 2.260472 3.321128 20 O 3.525124 2.260471 3.321127 1.403492 2.064848 21 C 3.632154 2.288862 3.259491 2.288862 3.259493 22 H 2.832896 2.972722 3.871506 2.972720 3.871499 23 H 4.561058 3.013982 3.922420 3.013984 3.922430 11 12 13 14 15 11 H 0.000000 12 H 5.019238 0.000000 13 C 2.192172 3.542684 0.000000 14 H 2.503518 4.205414 1.109894 0.000000 15 H 2.508992 4.204694 1.110974 1.768108 0.000000 16 C 3.542682 2.192171 1.543060 2.177359 2.176082 17 H 4.204722 2.503836 2.177375 2.274090 2.878849 18 H 4.205383 2.508666 2.176066 2.878192 2.268896 19 O 5.184600 3.894831 4.742609 4.705196 5.846440 20 O 3.894298 5.184830 4.346269 4.102346 5.374543 21 C 4.760656 4.761041 4.966831 4.947154 6.039460 22 H 4.466051 4.466348 4.841817 5.054580 5.849004 23 H 5.721898 5.722351 6.027336 5.930175 7.101966 16 17 18 19 20 16 C 0.000000 17 H 1.109901 0.000000 18 H 1.110967 1.768110 0.000000 19 O 4.346002 4.101076 5.374143 0.000000 20 O 4.742117 4.703562 5.846052 2.333747 0.000000 21 C 4.966492 4.945730 6.039228 1.458408 1.458408 22 H 4.841566 5.053331 5.849042 2.083536 2.083538 23 H 6.026994 5.928735 7.101690 2.082351 2.082350 21 22 23 21 C 0.000000 22 H 1.098361 0.000000 23 H 1.096786 1.869129 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): 1.7437684 0.7851747 0.7609740 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 361.7100349508 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000361 0.000000 0.000169 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=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560976931316E-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=1.09D-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=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-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 -0.000167797 -0.000000002 0.000084314 2 6 -0.000159889 0.000000193 0.000077351 3 6 -0.000158694 -0.000000272 0.000076663 4 6 -0.000166554 -0.000000073 0.000083398 5 1 -0.000015246 -0.000000031 0.000007613 6 1 -0.000014945 -0.000000003 0.000007449 7 6 0.000230672 0.000000269 -0.000120982 8 1 0.000024568 -0.000001255 -0.000011177 9 6 0.000230493 -0.000000151 -0.000120859 10 1 0.000024529 0.000001242 -0.000011170 11 1 -0.000013782 0.000000077 0.000006778 12 1 -0.000014032 -0.000000118 0.000006944 13 6 -0.000137039 -0.000000299 0.000061222 14 1 -0.000010539 0.000000059 0.000006266 15 1 -0.000011026 0.000000160 0.000003181 16 6 -0.000134685 0.000000441 0.000059475 17 1 -0.000009857 -0.000000405 0.000006472 18 1 -0.000010525 0.000000040 0.000002479 19 8 0.000206735 -0.000004327 -0.000094334 20 8 0.000206321 0.000004415 -0.000094118 21 6 0.000095858 0.000000032 -0.000029895 22 1 0.000004232 0.000000016 -0.000012425 23 1 0.000001201 -0.000000007 0.000005356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230672 RMS 0.000078831 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 = 0.009476310 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.08794 # 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 -0.872936 0.730788 1.555568 2 6 0 -1.548555 1.420933 0.625006 3 6 0 -1.548413 -1.420994 0.624555 4 6 0 -0.872697 -0.731076 1.555215 5 1 0 -0.299697 1.225172 2.336667 6 1 0 -0.299011 -1.225651 2.335865 7 6 0 1.174653 0.672896 -1.395501 8 1 0 0.717012 1.449913 -1.966430 9 6 0 1.174519 -0.672561 -1.395642 10 1 0 0.716693 -1.449363 -1.966718 11 1 0 -1.551675 -2.509648 0.607011 12 1 0 -1.552157 2.509594 0.607978 13 6 0 -2.351788 -0.771426 -0.462528 14 1 0 -1.980343 -1.137194 -1.442407 15 1 0 -3.399229 -1.133972 -0.387313 16 6 0 -2.351140 0.771630 -0.462820 17 1 0 -1.978050 1.136739 -1.442333 18 1 0 -3.398374 1.135059 -0.389168 19 8 0 1.993028 1.166848 -0.367883 20 8 0 1.992807 -1.166892 -0.368140 21 6 0 2.501279 -0.000148 0.344020 22 1 0 2.074712 -0.000217 1.356187 23 1 0 3.595521 -0.000245 0.269461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.439922 2.841928 0.000000 4 C 1.461864 2.439921 1.341159 0.000000 5 H 1.087720 2.127852 3.390105 2.183094 0.000000 6 H 2.183096 3.390104 2.127850 1.087720 2.450823 7 C 3.592322 3.472444 3.984983 3.856100 4.050653 8 H 3.930591 3.442263 4.481904 4.436877 4.427285 9 C 3.856306 3.985081 3.472132 3.591946 4.439013 10 H 4.436944 4.481850 3.441831 3.930154 5.167717 11 H 3.443961 3.930624 1.088800 2.126833 4.302097 12 H 2.126833 1.088800 3.930625 3.443961 2.491338 13 C 2.918280 2.575724 1.499700 2.502124 4.004119 14 H 3.701832 3.317326 2.130596 3.221421 4.763060 15 H 3.692461 3.313205 2.128797 3.212336 4.753180 16 C 2.502128 1.499701 2.575724 2.918285 3.500178 17 H 3.220789 2.130522 3.316416 3.700788 4.135883 18 H 3.212984 2.128874 3.314122 3.693525 4.127965 19 O 3.479017 3.686895 4.497072 3.938630 3.546065 20 O 3.938822 4.497157 3.686495 3.478555 4.277093 21 C 3.658885 4.301114 4.300872 3.658547 3.649317 22 H 3.043477 3.960096 3.959915 3.043188 2.846179 23 H 4.706972 5.348614 5.348333 4.706618 4.576866 6 7 8 9 10 6 H 0.000000 7 C 4.438384 0.000000 8 H 5.167271 1.067310 0.000000 9 C 4.049857 1.345457 2.244996 0.000000 10 H 4.426502 2.244995 2.899276 1.067311 0.000000 11 H 2.491335 4.644514 5.239052 3.849369 3.590791 12 H 4.302096 3.850049 3.591606 4.644929 5.239282 13 C 3.500174 3.923301 4.075979 3.649016 3.483929 14 H 4.136429 3.637668 3.774049 3.189236 2.765204 15 H 4.127403 5.020121 5.110138 4.706250 4.419819 16 C 4.004123 3.648405 3.483456 3.922513 4.075060 17 H 4.761810 3.186987 2.763353 3.635167 3.771544 18 H 4.754452 4.705197 4.418517 5.019146 5.108980 19 O 4.276417 1.403468 2.064871 2.260458 3.321123 20 O 3.545070 2.260457 3.321122 1.403467 2.064875 21 C 3.648414 2.288855 3.259519 2.288855 3.259522 22 H 2.845350 2.972368 3.871177 2.972366 3.871167 23 H 4.575917 3.014269 3.922752 3.014271 3.922766 11 12 13 14 15 11 H 0.000000 12 H 5.019242 0.000000 13 C 2.192147 3.542667 0.000000 14 H 2.503498 4.205531 1.109919 0.000000 15 H 2.508908 4.204504 1.110959 1.768182 0.000000 16 C 3.542664 2.192146 1.543056 2.177312 2.176123 17 H 4.204491 2.503975 2.177336 2.273934 2.879052 18 H 4.205539 2.508419 2.176100 2.878065 2.269032 19 O 5.199227 3.914538 4.758496 4.717085 5.862642 20 O 3.913728 5.199627 4.363577 4.115927 5.392170 21 C 4.774222 4.774811 4.979723 4.956726 6.052800 22 H 4.473164 4.473606 4.847307 5.056513 5.855700 23 H 5.736259 5.736939 6.041607 5.942509 7.116404 16 17 18 19 20 16 C 0.000000 17 H 1.109930 0.000000 18 H 1.110948 1.768185 0.000000 19 O 4.363141 4.113977 5.391537 0.000000 20 O 4.757804 4.714691 5.862103 2.333740 0.000000 21 C 4.979217 4.954590 6.052451 1.458425 1.458426 22 H 4.846927 5.054628 5.855748 2.083538 2.083541 23 H 6.041092 5.940342 7.115987 2.082378 2.082377 21 22 23 21 C 0.000000 22 H 1.098381 0.000000 23 H 1.096779 1.869180 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): 1.7412760 0.7781940 0.7548852 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 361.2166130852 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000360 0.000000 0.000167 Rot= 1.000000 0.000001 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561426126699E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-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 -0.000138096 -0.000000023 0.000069037 2 6 -0.000132423 0.000000190 0.000063773 3 6 -0.000130595 -0.000000310 0.000062731 4 6 -0.000136188 -0.000000089 0.000067618 5 1 -0.000012509 -0.000000018 0.000006177 6 1 -0.000012045 -0.000000035 0.000005933 7 6 0.000194263 0.000000309 -0.000100211 8 1 0.000021173 -0.000001366 -0.000008857 9 6 0.000194002 -0.000000156 -0.000100008 10 1 0.000021117 0.000001339 -0.000008851 11 1 -0.000011235 0.000000050 0.000005477 12 1 -0.000011618 -0.000000111 0.000005731 13 6 -0.000116178 -0.000000171 0.000052425 14 1 -0.000009456 -0.000000081 0.000005122 15 1 -0.000009455 0.000000217 0.000003189 16 6 -0.000112522 0.000000417 0.000049727 17 1 -0.000008407 -0.000000455 0.000005456 18 1 -0.000008662 0.000000091 0.000002102 19 8 0.000169303 -0.000004420 -0.000077666 20 8 0.000168723 0.000004551 -0.000077360 21 6 0.000077338 0.000000056 -0.000024632 22 1 0.000003870 0.000000024 -0.000011418 23 1 -0.000000400 -0.000000009 0.000004503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194263 RMS 0.000065324 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 = 0.011400819 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 = 11.34583 # 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 -0.882803 0.730778 1.560437 2 6 0 -1.558059 1.420924 0.629619 3 6 0 -1.557743 -1.420994 0.629034 4 6 0 -0.882366 -0.731081 1.559937 5 1 0 -0.310303 1.225107 2.342108 6 1 0 -0.309094 -1.225605 2.340918 7 6 0 1.188418 0.672906 -1.403112 8 1 0 0.733445 1.449898 -1.976232 9 6 0 1.188257 -0.672558 -1.403235 10 1 0 0.733053 -1.449331 -1.976471 11 1 0 -1.561215 -2.509653 0.611618 12 1 0 -1.562156 2.509592 0.612931 13 6 0 -2.360303 -0.771427 -0.458633 14 1 0 -1.988091 -1.137389 -1.438173 15 1 0 -3.407853 -1.133771 -0.384151 16 6 0 -2.359269 0.771625 -0.459207 17 1 0 -1.984345 1.136400 -1.438176 18 1 0 -3.406493 1.135386 -0.387361 19 8 0 2.002236 1.166850 -0.371912 20 8 0 2.001976 -1.166884 -0.372143 21 6 0 2.506949 -0.000143 0.342544 22 1 0 2.075283 -0.000192 1.352567 23 1 0 3.601545 -0.000261 0.273436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439914 2.841918 0.000000 4 C 1.461859 2.439913 1.341154 0.000000 5 H 1.087716 2.127876 3.390071 2.183052 0.000000 6 H 2.183054 3.390070 2.127874 1.087716 2.450712 7 C 3.616065 3.497808 4.006923 3.878012 4.071580 8 H 3.954418 3.470200 4.503219 4.457803 4.448371 9 C 3.878401 4.007170 3.497255 3.615424 4.458073 10 H 4.457980 4.503250 3.469468 3.953687 5.185686 11 H 3.443965 3.930619 1.088803 2.126844 4.302070 12 H 2.126844 1.088804 3.930622 3.443965 2.491403 13 C 2.918265 2.575712 1.499687 2.502109 4.004097 14 H 3.701806 3.317477 2.130488 3.221238 4.763075 15 H 3.692403 3.312994 2.128838 3.212432 4.753063 16 C 2.502115 1.499689 2.575712 2.918271 3.500182 17 H 3.220188 2.130364 3.315964 3.700071 4.135316 18 H 3.213508 2.128964 3.314516 3.694169 4.128492 19 O 3.499655 3.707198 4.513566 3.956654 3.566110 20 O 3.957011 4.513770 3.706551 3.498897 4.293648 21 C 3.675314 4.315801 4.315393 3.674748 3.665570 22 H 3.054145 3.967795 3.967500 3.053668 2.858596 23 H 4.722306 5.363594 5.363132 4.721720 4.591676 6 7 8 9 10 6 H 0.000000 7 C 4.456977 0.000000 8 H 5.184881 1.067326 0.000000 9 C 4.070210 1.345464 2.244994 0.000000 10 H 4.447019 2.244992 2.899230 1.067327 0.000000 11 H 2.491399 4.663507 5.257421 3.872228 3.617479 12 H 4.302069 3.873435 3.618909 4.664309 5.257952 13 C 3.500175 3.946082 4.099838 3.673462 3.511729 14 H 4.136223 3.656310 3.793457 3.210370 2.791361 15 H 4.127559 5.042625 5.134240 4.730272 4.447715 16 C 4.004103 3.672436 3.510883 3.944844 4.098438 17 H 4.760997 3.206631 2.788220 3.652253 3.789462 18 H 4.755172 4.728514 4.445506 5.041070 5.132434 19 O 4.292498 1.403443 2.064895 2.260445 3.321120 20 O 3.564434 2.260443 3.321118 1.403442 2.064900 21 C 3.664063 2.288850 3.259549 2.288851 3.259553 22 H 2.857224 2.972096 3.870943 2.972093 3.870928 23 H 4.590104 3.014490 3.923005 3.014493 3.923026 11 12 13 14 15 11 H 0.000000 12 H 5.019245 0.000000 13 C 2.192124 3.542651 0.000000 14 H 2.503392 4.205819 1.109941 0.000000 15 H 2.508919 4.204148 1.110946 1.768248 0.000000 16 C 3.542646 2.192121 1.543053 2.177265 2.176165 17 H 4.204093 2.504185 2.177305 2.273792 2.879413 18 H 4.205867 2.508108 2.176127 2.877773 2.269159 19 O 5.213654 3.934179 4.774535 4.729602 5.878951 20 O 3.932829 5.214392 4.381021 4.130124 5.409943 21 C 4.787484 4.788476 4.992686 4.966857 6.066142 22 H 4.480014 4.480741 4.852801 5.058899 5.862250 23 H 5.750262 5.751385 6.055927 5.955392 7.130843 16 17 18 19 20 16 C 0.000000 17 H 1.109959 0.000000 18 H 1.110929 1.768253 0.000000 19 O 4.380245 4.126825 5.408843 0.000000 20 O 4.773453 4.725707 5.878113 2.333734 0.000000 21 C 4.991844 4.963308 6.065558 1.458443 1.458444 22 H 4.852162 5.055757 5.862317 2.083543 2.083547 23 H 6.055070 5.951789 7.130144 2.082405 2.082403 21 22 23 21 C 0.000000 22 H 1.098400 0.000000 23 H 1.096775 1.869224 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): 1.7388512 0.7713085 0.7488554 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 360.7278303552 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000361 0.000000 0.000166 Rot= 1.000000 0.000001 0.000025 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561796440488E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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=1.40D-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=5.98D-08 Max=5.89D-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=2.32D-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 -0.000111908 -0.000000084 0.000055741 2 6 -0.000108450 0.000000188 0.000052077 3 6 -0.000105377 -0.000000365 0.000050312 4 6 -0.000108665 -0.000000104 0.000053339 5 1 -0.000010142 -0.000000018 0.000004960 6 1 -0.000009354 -0.000000070 0.000004534 7 6 0.000162398 0.000000376 -0.000081897 8 1 0.000018281 -0.000001538 -0.000006732 9 6 0.000162015 -0.000000153 -0.000081595 10 1 0.000018199 0.000001479 -0.000006734 11 1 -0.000008920 0.000000012 0.000004296 12 1 -0.000009569 -0.000000126 0.000004730 13 6 -0.000098396 0.000000017 0.000045218 14 1 -0.000008693 -0.000000294 0.000004079 15 1 -0.000008187 0.000000340 0.000003397 16 6 -0.000092149 0.000000432 0.000040608 17 1 -0.000006899 -0.000000621 0.000004648 18 1 -0.000006835 0.000000184 0.000001549 19 8 0.000136082 -0.000004667 -0.000063272 20 8 0.000135177 0.000004882 -0.000062762 21 6 0.000060066 0.000000100 -0.000019613 22 1 0.000003456 0.000000038 -0.000010768 23 1 -0.000002132 -0.000000008 0.000003885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162398 RMS 0.000053387 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 46 Maximum DWI gradient std dev = 0.014391626 at pt 385 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.60372 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001295 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05003 -11.60372 2 -0.04999 -11.34583 3 -0.04994 -11.08794 4 -0.04989 -10.83004 5 -0.04983 -10.57214 6 -0.04975 -10.31425 7 -0.04966 -10.05635 8 -0.04956 -9.79846 9 -0.04945 -9.54056 10 -0.04931 -9.28267 11 -0.04916 -9.02477 12 -0.04899 -8.76688 13 -0.04880 -8.50899 14 -0.04858 -8.25110 15 -0.04833 -7.99321 16 -0.04806 -7.73533 17 -0.04775 -7.47744 18 -0.04741 -7.21956 19 -0.04704 -6.96168 20 -0.04661 -6.70381 21 -0.04615 -6.44595 22 -0.04562 -6.18809 23 -0.04505 -5.93025 24 -0.04440 -5.67240 25 -0.04368 -5.41456 26 -0.04288 -5.15672 27 -0.04198 -4.89888 28 -0.04098 -4.64103 29 -0.03986 -4.38318 30 -0.03860 -4.12532 31 -0.03720 -3.86746 32 -0.03565 -3.60959 33 -0.03392 -3.35173 34 -0.03201 -3.09386 35 -0.02991 -2.83599 36 -0.02760 -2.57813 37 -0.02508 -2.32027 38 -0.02234 -2.06242 39 -0.01940 -1.80457 40 -0.01627 -1.54674 41 -0.01298 -1.28893 42 -0.00962 -1.03112 43 -0.00631 -0.77333 44 -0.00328 -0.51555 45 -0.00096 -0.25779 46 0.00000 0.00000 47 -0.00121 0.25789 48 -0.00505 0.51572 49 -0.01117 0.77357 50 -0.01889 1.03141 51 -0.02758 1.28924 52 -0.03681 1.54708 53 -0.04626 1.80492 54 -0.05570 2.06277 55 -0.06491 2.32063 56 -0.07369 2.57848 57 -0.08184 2.83633 58 -0.08914 3.09417 59 -0.09539 3.35196 60 -0.10036 3.60964 61 -0.10389 3.86684 62 -0.10601 4.12208 63 -0.10712 4.37526 64 -0.10767 4.63033 65 -0.10785 4.87064 66 -0.10790 5.12173 -------------------------------------------------------------------------- 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 -0.882803 0.730778 1.560437 2 6 0 -1.558059 1.420924 0.629619 3 6 0 -1.557743 -1.420994 0.629034 4 6 0 -0.882366 -0.731081 1.559937 5 1 0 -0.310303 1.225107 2.342108 6 1 0 -0.309094 -1.225605 2.340918 7 6 0 1.188418 0.672906 -1.403112 8 1 0 0.733445 1.449898 -1.976232 9 6 0 1.188257 -0.672558 -1.403235 10 1 0 0.733053 -1.449331 -1.976471 11 1 0 -1.561215 -2.509653 0.611618 12 1 0 -1.562156 2.509592 0.612931 13 6 0 -2.360303 -0.771427 -0.458633 14 1 0 -1.988091 -1.137389 -1.438173 15 1 0 -3.407853 -1.133771 -0.384151 16 6 0 -2.359269 0.771625 -0.459207 17 1 0 -1.984345 1.136400 -1.438176 18 1 0 -3.406493 1.135386 -0.387361 19 8 0 2.002236 1.166850 -0.371912 20 8 0 2.001976 -1.166884 -0.372143 21 6 0 2.506949 -0.000143 0.342544 22 1 0 2.075283 -0.000192 1.352567 23 1 0 3.601545 -0.000261 0.273436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439914 2.841918 0.000000 4 C 1.461859 2.439913 1.341154 0.000000 5 H 1.087716 2.127876 3.390071 2.183052 0.000000 6 H 2.183054 3.390070 2.127874 1.087716 2.450712 7 C 3.616065 3.497808 4.006923 3.878012 4.071580 8 H 3.954418 3.470200 4.503219 4.457803 4.448371 9 C 3.878401 4.007170 3.497255 3.615424 4.458073 10 H 4.457980 4.503250 3.469468 3.953687 5.185686 11 H 3.443965 3.930619 1.088803 2.126844 4.302070 12 H 2.126844 1.088804 3.930622 3.443965 2.491403 13 C 2.918265 2.575712 1.499687 2.502109 4.004097 14 H 3.701806 3.317477 2.130488 3.221238 4.763075 15 H 3.692403 3.312994 2.128838 3.212432 4.753063 16 C 2.502115 1.499689 2.575712 2.918271 3.500182 17 H 3.220188 2.130364 3.315964 3.700071 4.135316 18 H 3.213508 2.128964 3.314516 3.694169 4.128492 19 O 3.499655 3.707198 4.513566 3.956654 3.566110 20 O 3.957011 4.513770 3.706551 3.498897 4.293648 21 C 3.675314 4.315801 4.315393 3.674748 3.665570 22 H 3.054145 3.967795 3.967500 3.053668 2.858596 23 H 4.722306 5.363594 5.363132 4.721720 4.591676 6 7 8 9 10 6 H 0.000000 7 C 4.456977 0.000000 8 H 5.184881 1.067326 0.000000 9 C 4.070210 1.345464 2.244994 0.000000 10 H 4.447019 2.244992 2.899230 1.067327 0.000000 11 H 2.491399 4.663507 5.257421 3.872228 3.617479 12 H 4.302069 3.873435 3.618909 4.664309 5.257952 13 C 3.500175 3.946082 4.099838 3.673462 3.511729 14 H 4.136223 3.656310 3.793457 3.210370 2.791361 15 H 4.127559 5.042625 5.134240 4.730272 4.447715 16 C 4.004103 3.672436 3.510883 3.944844 4.098438 17 H 4.760997 3.206631 2.788220 3.652253 3.789462 18 H 4.755172 4.728514 4.445506 5.041070 5.132434 19 O 4.292498 1.403443 2.064895 2.260445 3.321120 20 O 3.564434 2.260443 3.321118 1.403442 2.064900 21 C 3.664063 2.288850 3.259549 2.288851 3.259553 22 H 2.857224 2.972096 3.870943 2.972093 3.870928 23 H 4.590104 3.014490 3.923005 3.014493 3.923026 11 12 13 14 15 11 H 0.000000 12 H 5.019245 0.000000 13 C 2.192124 3.542651 0.000000 14 H 2.503392 4.205819 1.109941 0.000000 15 H 2.508919 4.204148 1.110946 1.768248 0.000000 16 C 3.542646 2.192121 1.543053 2.177265 2.176165 17 H 4.204093 2.504185 2.177305 2.273792 2.879413 18 H 4.205867 2.508108 2.176127 2.877773 2.269159 19 O 5.213654 3.934179 4.774535 4.729602 5.878951 20 O 3.932829 5.214392 4.381021 4.130124 5.409943 21 C 4.787484 4.788476 4.992686 4.966857 6.066142 22 H 4.480014 4.480741 4.852801 5.058899 5.862250 23 H 5.750262 5.751385 6.055927 5.955392 7.130843 16 17 18 19 20 16 C 0.000000 17 H 1.109959 0.000000 18 H 1.110929 1.768253 0.000000 19 O 4.380245 4.126825 5.408843 0.000000 20 O 4.773453 4.725707 5.878113 2.333734 0.000000 21 C 4.991844 4.963308 6.065558 1.458443 1.458444 22 H 4.852162 5.055757 5.862317 2.083543 2.083547 23 H 6.055070 5.951789 7.130144 2.082405 2.082403 21 22 23 21 C 0.000000 22 H 1.098400 0.000000 23 H 1.096775 1.869224 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): 1.7388512 0.7713085 0.7488554 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -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 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -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 0.19427 Alpha virt. eigenvalues -- 0.20492 0.20647 0.21213 0.21676 0.21720 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 -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.01107 0.34784 0.00271 -0.07695 0.40375 2 1PX 0.00226 -0.07031 0.00040 -0.00211 0.00953 3 1PY -0.00207 -0.04416 0.00192 0.01376 -0.07110 4 1PZ -0.00343 -0.09681 -0.00130 -0.00298 0.01224 5 2 C 1S 0.00802 0.36478 0.00431 -0.01891 0.07201 6 1PX 0.00263 0.00150 0.00133 -0.01910 0.13442 7 1PY -0.00304 -0.11731 0.00002 0.00814 -0.03222 8 1PZ -0.00024 0.00288 -0.00043 -0.03182 0.18318 9 3 C 1S 0.00802 0.36478 -0.00433 -0.01903 0.07196 10 1PX 0.00264 0.00143 -0.00133 -0.01911 0.13451 11 1PY 0.00304 0.11731 0.00001 -0.00814 0.03218 12 1PZ -0.00024 0.00297 0.00042 -0.03181 0.18312 13 4 C 1S 0.01108 0.34784 -0.00274 -0.07702 0.40372 14 1PX 0.00226 -0.07038 -0.00040 -0.00209 0.00950 15 1PY 0.00207 0.04419 0.00192 -0.01372 0.07112 16 1PZ -0.00343 -0.09675 0.00131 -0.00297 0.01230 17 5 H 1S 0.00528 0.10446 0.00169 -0.03546 0.17667 18 6 H 1S 0.00529 0.10446 -0.00170 -0.03549 0.17666 19 7 C 1S 0.30206 0.00782 0.15623 0.46106 0.07844 20 1PX 0.11219 -0.01233 0.09018 -0.03909 -0.00652 21 1PY -0.07659 -0.00204 0.11880 -0.12812 -0.02538 22 1PZ 0.14331 -0.00382 0.11457 -0.05394 -0.00838 23 8 H 1S 0.06511 0.00896 0.06387 0.19030 0.02878 24 9 C 1S 0.30206 0.00781 -0.15622 0.46106 0.07846 25 1PX 0.11221 -0.01233 -0.09015 -0.03906 -0.00653 26 1PY 0.07654 0.00205 0.11884 0.12814 0.02537 27 1PZ 0.14333 -0.00382 -0.11454 -0.05392 -0.00839 28 10 H 1S 0.06510 0.00895 -0.06387 0.19029 0.02881 29 11 H 1S 0.00271 0.11666 -0.00226 -0.00416 0.01541 30 12 H 1S 0.00271 0.11666 0.00225 -0.00411 0.01543 31 13 C 1S 0.00658 0.37396 -0.00219 0.05260 -0.38715 32 1PX 0.00232 0.04816 -0.00091 -0.00351 0.04706 33 1PY 0.00092 0.05368 0.00134 0.00914 -0.07166 34 1PZ 0.00071 0.06473 -0.00016 -0.01471 0.06333 35 14 H 1S 0.00404 0.14404 -0.00196 0.03233 -0.18357 36 15 H 1S 0.00199 0.14331 -0.00080 0.02345 -0.18357 37 16 C 1S 0.00659 0.37397 0.00219 0.05270 -0.38713 38 1PX 0.00232 0.04804 0.00091 -0.00349 0.04714 39 1PY -0.00092 -0.05369 0.00134 -0.00909 0.07166 40 1PZ 0.00071 0.06481 0.00016 -0.01471 0.06330 41 17 H 1S 0.00406 0.14408 0.00197 0.03241 -0.18349 42 18 H 1S 0.00199 0.14328 0.00080 0.02351 -0.18363 43 19 O 1S 0.47986 -0.01981 0.62720 -0.14665 -0.03502 44 1PX -0.04679 -0.00367 -0.04448 -0.15839 -0.02931 45 1PY -0.21682 0.00590 -0.09023 0.05711 0.00859 46 1PZ -0.05246 0.00033 -0.05109 -0.21035 -0.03305 47 20 O 1S 0.47987 -0.01983 -0.62720 -0.14664 -0.03505 48 1PX -0.04674 -0.00367 0.04447 -0.15840 -0.02932 49 1PY 0.21684 -0.00590 -0.09024 -0.05703 -0.00858 50 1PZ -0.05242 0.00034 0.05107 -0.21036 -0.03306 51 21 C 1S 0.32723 -0.00994 0.00000 -0.41512 -0.06455 52 1PX -0.11574 0.00001 0.00003 -0.01898 -0.00775 53 1PY 0.00003 0.00000 0.24488 0.00000 0.00001 54 1PZ -0.15866 0.00868 0.00002 -0.02050 0.00563 55 22 H 1S 0.10179 0.00388 0.00000 -0.18798 -0.01637 56 23 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03226 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 -0.26341 -0.00835 0.05091 0.28164 -0.21204 2 1PX 0.06413 0.01026 -0.00251 0.00144 -0.13945 3 1PY -0.17957 -0.00213 0.03246 0.17859 0.24015 4 1PZ 0.08821 0.00485 -0.00042 0.00130 -0.19112 5 2 C 1S -0.46847 -0.01453 0.01577 0.03388 0.36167 6 1PX -0.01542 0.00009 0.02602 0.18610 -0.01137 7 1PY 0.00240 0.00154 -0.00274 -0.01450 0.14443 8 1PZ -0.02185 -0.00554 0.04368 0.25398 -0.01583 9 3 C 1S 0.46847 -0.01451 -0.01572 -0.03388 0.36167 10 1PX 0.01537 0.00011 -0.02607 -0.18637 -0.01131 11 1PY 0.00240 -0.00154 -0.00275 -0.01443 -0.14442 12 1PZ 0.02190 -0.00551 -0.04367 -0.25378 -0.01590 13 4 C 1S 0.26344 -0.00829 -0.05095 -0.28164 -0.21204 14 1PX -0.06412 0.01026 0.00246 -0.00161 -0.13939 15 1PY -0.17954 0.00210 0.03243 0.17859 -0.24010 16 1PZ -0.08826 0.00485 0.00042 -0.00113 -0.19122 17 5 H 1S -0.11284 0.00232 0.03060 0.17394 -0.15868 18 6 H 1S 0.11285 0.00236 -0.03063 -0.17394 -0.15868 19 7 C 1S -0.00626 0.20704 -0.35289 0.05653 0.00130 20 1PX 0.00458 -0.10098 0.00768 0.00124 0.00064 21 1PY -0.00505 -0.21833 -0.25881 0.04125 -0.00593 22 1PZ 0.00106 -0.12493 0.01218 0.00061 -0.00284 23 8 H 1S -0.00837 0.07407 -0.27249 0.03987 -0.00100 24 9 C 1S 0.00639 0.20704 0.35290 -0.05646 0.00125 25 1PX -0.00458 -0.10093 -0.00773 -0.00118 0.00063 26 1PY -0.00501 0.21838 -0.25878 0.04134 0.00597 27 1PZ -0.00106 -0.12489 -0.01223 -0.00063 -0.00285 28 10 H 1S 0.00842 0.07407 0.27248 -0.03989 -0.00102 29 11 H 1S 0.21452 -0.00578 -0.00430 -0.00300 0.25140 30 12 H 1S -0.21452 -0.00579 0.00434 0.00299 0.25140 31 13 C 1S 0.23703 0.00256 0.05156 0.35241 -0.14036 32 1PX 0.04978 -0.00013 -0.00122 -0.02150 0.11406 33 1PY -0.14268 0.00208 -0.02807 -0.19319 -0.16557 34 1PZ 0.06719 -0.00821 -0.00950 -0.02906 0.15544 35 14 H 1S 0.10924 0.00708 0.03648 0.20337 -0.08993 36 15 H 1S 0.10844 0.00060 0.02825 0.20240 -0.08876 37 16 C 1S -0.23706 0.00261 -0.05154 -0.35241 -0.14035 38 1PX -0.04979 -0.00012 0.00116 0.02119 0.11403 39 1PY -0.14266 -0.00206 -0.02807 -0.19320 0.16554 40 1PZ -0.06721 -0.00823 0.00957 0.02924 0.15550 41 17 H 1S -0.10923 0.00714 -0.03652 -0.20335 -0.08987 42 18 H 1S -0.10847 0.00063 -0.02824 -0.20241 -0.08882 43 19 O 1S 0.00946 -0.36202 0.13711 -0.02253 -0.00644 44 1PX 0.00442 0.09275 0.23856 -0.04218 0.00989 45 1PY -0.00207 -0.17296 -0.06404 0.01067 -0.00888 46 1PZ 0.00242 0.13023 0.31316 -0.05249 0.00174 47 20 O 1S -0.00950 -0.36201 -0.13713 0.02244 -0.00643 48 1PX -0.00448 0.09279 -0.23858 0.04220 0.00993 49 1PY -0.00209 0.17292 -0.06391 0.01071 0.00889 50 1PZ -0.00249 0.13027 -0.31317 0.05246 0.00179 51 21 C 1S -0.00007 0.48699 0.00001 0.00002 0.01463 52 1PX -0.00001 0.07392 0.00003 0.00001 0.01317 53 1PY 0.00580 -0.00002 0.29338 -0.04964 -0.00002 54 1PZ 0.00000 0.10403 0.00003 -0.00002 -0.01250 55 22 H 1S -0.00003 0.25276 0.00000 -0.00001 -0.01193 56 23 H 1S -0.00004 0.25439 0.00000 0.00002 0.01472 11 12 13 14 15 O O O O O Eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 1 1 C 1S -0.00038 -0.01949 0.03671 0.23654 0.00496 2 1PX -0.02911 -0.16565 0.09643 0.11431 0.03289 3 1PY -0.02286 -0.15531 0.11166 0.11173 0.00192 4 1PZ -0.02329 -0.19661 0.17472 0.15578 -0.02289 5 2 C 1S -0.00335 -0.02456 0.01277 -0.23949 -0.00050 6 1PX -0.01244 -0.01779 -0.00355 0.05299 0.06068 7 1PY -0.04073 -0.27824 0.20981 -0.20335 0.00588 8 1PZ 0.00708 -0.00009 0.02898 0.07211 -0.03452 9 3 C 1S -0.00343 -0.02456 0.01276 0.23949 -0.00217 10 1PX -0.01239 -0.01791 -0.00339 -0.05112 0.06090 11 1PY 0.04079 0.27825 -0.20977 -0.20335 -0.00447 12 1PZ 0.00719 0.00013 0.02892 -0.07347 -0.03420 13 4 C 1S -0.00027 -0.01947 0.03677 -0.23650 0.00660 14 1PX -0.02911 -0.16583 0.09652 -0.11345 0.03376 15 1PY 0.02280 0.15533 -0.11175 0.11177 -0.00265 16 1PZ -0.02324 -0.19647 0.17460 -0.15638 -0.02168 17 5 H 1S -0.02896 -0.20590 0.16170 0.27062 0.00171 18 6 H 1S -0.02888 -0.20592 0.16170 -0.27061 0.00370 19 7 C 1S -0.09837 0.01494 -0.00168 0.01368 0.00781 20 1PX 0.16842 0.07270 0.14106 -0.01731 -0.19989 21 1PY -0.28961 0.01422 -0.02540 0.00918 -0.20706 22 1PZ 0.20510 -0.11355 -0.10685 -0.01938 -0.21914 23 8 H 1S -0.30056 0.03203 -0.01383 0.02571 0.04009 24 9 C 1S -0.09837 0.01494 -0.00168 -0.01391 0.00792 25 1PX 0.16849 0.07270 0.14107 0.01673 -0.19996 26 1PY 0.28953 -0.01421 0.02539 0.00988 0.20707 27 1PZ 0.20514 -0.11356 -0.10684 0.01897 -0.21924 28 10 H 1S -0.30055 0.03202 -0.01383 -0.02577 0.04029 29 11 H 1S -0.02838 -0.19265 0.14239 0.26279 0.00208 30 12 H 1S -0.02830 -0.19263 0.14244 -0.26277 0.00388 31 13 C 1S 0.00690 -0.00575 0.00697 -0.18562 -0.00340 32 1PX -0.01179 0.08856 -0.10883 0.12400 0.15154 33 1PY 0.02260 0.12488 -0.09063 0.06263 -0.00410 34 1PZ 0.03644 0.14837 -0.10216 0.16615 -0.12622 35 14 H 1S -0.03153 -0.09946 0.05917 -0.17508 0.11484 36 15 H 1S 0.00683 -0.08039 0.08779 -0.17373 -0.10526 37 16 C 1S 0.00690 -0.00573 0.00698 0.18560 -0.00472 38 1PX -0.01183 0.08848 -0.10881 -0.11882 0.15256 39 1PY -0.02254 -0.12487 0.09071 0.06270 0.00336 40 1PZ 0.03650 0.14837 -0.10217 -0.17003 -0.12491 41 17 H 1S -0.03160 -0.09919 0.05891 0.17832 0.11371 42 18 H 1S 0.00680 -0.08065 0.08801 0.17053 -0.10642 43 19 O 1S -0.18728 0.02837 -0.00171 -0.00628 0.15842 44 1PX -0.02025 0.20858 0.26243 0.01418 0.24216 45 1PY -0.32947 0.03221 -0.01854 -0.00892 0.01206 46 1PZ -0.03957 -0.12437 -0.18696 0.02624 0.33518 47 20 O 1S -0.18728 0.02838 -0.00171 0.00659 0.15837 48 1PX -0.02016 0.20858 0.26242 -0.01321 0.24226 49 1PY 0.32949 -0.03224 0.01852 -0.00849 -0.01212 50 1PZ -0.03949 -0.12439 -0.18697 -0.02538 0.33536 51 21 C 1S -0.11940 0.01096 -0.01615 -0.00027 -0.14556 52 1PX -0.18271 0.31070 0.36729 -0.00017 -0.19125 53 1PY 0.00004 -0.00001 -0.00001 0.02919 -0.00006 54 1PZ -0.26844 -0.19361 -0.29365 -0.00079 -0.25718 55 22 H 1S -0.18111 -0.19499 -0.27115 -0.00061 -0.19257 56 23 H 1S -0.17515 0.21537 0.24233 -0.00024 -0.20437 16 17 18 19 20 O O O O O Eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 1 1 C 1S -0.01839 -0.00123 -0.00630 -0.03078 0.00776 2 1PX -0.00292 0.09397 -0.12537 0.18974 -0.01801 3 1PY -0.00813 -0.00408 0.34450 0.02466 -0.02515 4 1PZ -0.01209 -0.07272 -0.17313 0.25748 -0.00819 5 2 C 1S 0.01438 0.00145 -0.02388 -0.07355 -0.00366 6 1PX 0.00651 0.14580 0.24178 -0.01284 -0.00284 7 1PY 0.02152 -0.00196 -0.03148 0.46262 0.00135 8 1PZ -0.00872 -0.10863 0.33213 -0.02599 0.01096 9 3 C 1S -0.01438 -0.00086 -0.02388 0.07354 -0.00372 10 1PX -0.00641 0.14597 0.24224 0.01266 -0.00288 11 1PY 0.02152 0.00376 0.03138 0.46261 -0.00163 12 1PZ 0.00865 -0.10840 0.33180 0.02628 0.01099 13 4 C 1S 0.01840 0.00100 -0.00630 0.03078 0.00775 14 1PX 0.00300 0.09530 -0.12511 -0.19002 -0.01793 15 1PY -0.00811 0.00313 -0.34446 0.02471 0.02512 16 1PZ 0.01202 -0.07090 -0.17338 -0.25730 -0.00800 17 5 H 1S -0.01850 -0.00378 -0.03220 0.20001 -0.01764 18 6 H 1S 0.01848 -0.00088 -0.03218 -0.20002 -0.01753 19 7 C 1S 0.18960 -0.02356 0.00012 -0.00476 -0.04135 20 1PX -0.20726 0.08103 -0.00568 -0.00007 -0.06519 21 1PY 0.13203 0.08362 0.00656 -0.00156 0.42559 22 1PZ -0.25579 0.10869 0.00725 0.00227 -0.07041 23 8 H 1S 0.33100 -0.02666 0.00227 -0.00287 0.26192 24 9 C 1S -0.18962 -0.02323 0.00009 0.00472 -0.04133 25 1PX 0.20738 0.08067 -0.00568 -0.00002 -0.06530 26 1PY 0.13186 -0.08389 -0.00654 -0.00184 -0.42557 27 1PZ 0.25590 0.10825 0.00728 -0.00222 -0.07047 28 10 H 1S -0.33103 -0.02610 0.00223 0.00302 0.26193 29 11 H 1S -0.02323 -0.00216 -0.04385 -0.30648 -0.00005 30 12 H 1S 0.02323 0.00018 -0.04387 0.30647 -0.00023 31 13 C 1S 0.02126 0.00134 0.00180 0.04454 -0.01083 32 1PX -0.02087 0.38973 -0.16388 0.10632 -0.03066 33 1PY -0.00827 -0.00004 0.28919 0.01139 -0.03216 34 1PZ -0.00066 -0.28637 -0.22156 0.15200 -0.00616 35 14 H 1S 0.00162 0.26713 0.03464 -0.05401 0.00384 36 15 H 1S 0.02543 -0.26817 0.03444 -0.04743 0.02350 37 16 C 1S -0.02129 -0.00041 0.00181 -0.04454 -0.01082 38 1PX 0.02122 0.39119 -0.16419 -0.10571 -0.03046 39 1PY -0.00820 -0.00126 -0.28914 0.01142 0.03218 40 1PZ 0.00043 -0.28430 -0.22139 -0.15248 -0.00617 41 17 H 1S -0.00131 0.26558 0.03433 0.05422 0.00385 42 18 H 1S -0.02567 -0.26964 0.03475 0.04725 0.02340 43 19 O 1S -0.08020 -0.07735 -0.00284 0.00351 -0.13943 44 1PX 0.20888 -0.07633 -0.01220 -0.00639 -0.01023 45 1PY -0.12123 -0.03897 -0.00167 0.01059 -0.33765 46 1PZ 0.30107 -0.15249 0.00360 0.00193 -0.00096 47 20 O 1S 0.08012 -0.07750 -0.00283 -0.00361 -0.13945 48 1PX -0.20898 -0.07601 -0.01225 0.00631 -0.01019 49 1PY -0.12108 0.03923 0.00165 0.01081 0.33770 50 1PZ -0.30122 -0.15197 0.00360 -0.00193 -0.00088 51 21 C 1S 0.00002 0.04999 0.00638 0.00004 0.07234 52 1PX 0.00007 0.10461 0.00070 -0.00005 -0.22613 53 1PY 0.37239 -0.00033 0.00002 -0.00764 0.00004 54 1PZ 0.00006 0.03479 0.00419 -0.00009 -0.33718 55 22 H 1S 0.00002 0.02452 0.00018 -0.00005 -0.13484 56 23 H 1S 0.00003 0.09975 0.00419 -0.00002 -0.12190 21 22 23 24 25 O O O O O Eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 1 1 C 1S 0.00057 0.06451 0.00089 -0.00083 0.00275 2 1PX -0.00238 -0.14178 -0.02748 0.07982 0.02445 3 1PY -0.00004 -0.26016 -0.01335 -0.00149 0.00189 4 1PZ -0.00565 -0.19238 -0.01478 -0.07022 -0.01781 5 2 C 1S 0.00075 -0.01796 0.00282 0.00122 0.00036 6 1PX 0.00600 0.06159 -0.01116 0.18441 0.06331 7 1PY -0.00628 0.03109 -0.00229 -0.00664 0.00245 8 1PZ -0.00095 0.08689 0.02353 -0.12938 -0.04087 9 3 C 1S -0.00075 -0.01795 0.00302 -0.00096 -0.00045 10 1PX -0.00598 0.06163 0.01935 -0.18332 -0.06312 11 1PY -0.00627 -0.03112 0.00338 -0.00587 0.00261 12 1PZ 0.00099 0.08686 0.00177 0.13211 0.04108 13 4 C 1S -0.00056 0.06451 0.00075 0.00094 -0.00276 14 1PX 0.00235 -0.14203 -0.01396 -0.08334 -0.02447 15 1PY -0.00004 0.26021 0.01352 -0.00038 0.00153 16 1PZ 0.00562 -0.19215 -0.02613 0.06678 0.01770 17 5 H 1S -0.00375 -0.22047 -0.02105 -0.00688 0.00067 18 6 H 1S 0.00372 -0.22048 -0.02191 0.00355 -0.00063 19 7 C 1S -0.07685 0.00106 -0.00206 -0.01424 0.00480 20 1PX -0.11332 -0.02078 0.36994 -0.01886 0.15096 21 1PY 0.03446 -0.03375 0.00642 -0.00859 -0.00517 22 1PZ -0.16368 0.03374 -0.30224 0.03539 -0.10889 23 8 H 1S 0.08398 -0.02300 0.00591 -0.01549 -0.00189 24 9 C 1S 0.07686 0.00106 -0.00435 0.01367 -0.00482 25 1PX 0.11334 -0.02078 0.36195 0.07957 -0.15046 26 1PY 0.03445 0.03374 -0.00496 -0.00942 -0.00509 27 1PZ 0.16369 0.03369 -0.29245 -0.08460 0.10855 28 10 H 1S -0.08401 -0.02296 0.00329 0.01613 0.00183 29 11 H 1S 0.00407 0.01508 -0.00190 0.00253 -0.00182 30 12 H 1S -0.00408 0.01508 -0.00138 -0.00337 0.00158 31 13 C 1S 0.00092 -0.09154 -0.00343 0.00068 -0.00041 32 1PX -0.01169 -0.18787 0.03621 -0.36745 -0.13866 33 1PY -0.00114 -0.37572 -0.02344 -0.00360 -0.00014 34 1PZ 0.00684 -0.24962 -0.05616 0.26789 0.10867 35 14 H 1S -0.00858 0.16747 0.04846 -0.28274 -0.11215 36 15 H 1S 0.00942 0.16759 -0.02629 0.28614 0.10871 37 16 C 1S -0.00094 -0.09154 -0.00324 -0.00130 0.00037 38 1PX 0.01164 -0.18768 -0.02502 0.36846 0.13868 39 1PY -0.00107 0.37579 0.02363 0.00109 0.00030 40 1PZ -0.00685 -0.24967 -0.01118 -0.27334 -0.10868 41 17 H 1S 0.00862 0.16680 0.00100 0.28755 0.11246 42 18 H 1S -0.00937 0.16826 0.02139 -0.28585 -0.10840 43 19 O 1S 0.19776 0.00915 0.00063 0.00139 -0.00906 44 1PX 0.12345 -0.02355 0.25744 -0.17471 0.49990 45 1PY 0.59751 0.02688 -0.00843 0.00655 -0.05566 46 1PZ 0.07723 0.01284 -0.19122 0.11900 -0.38791 47 20 O 1S -0.19775 0.00918 0.00083 -0.00126 0.00907 48 1PX -0.12332 -0.02346 0.22581 0.21480 -0.49958 49 1PY 0.59752 -0.02695 0.00729 0.00779 -0.05565 50 1PZ -0.07711 0.01280 -0.16950 -0.14900 0.38764 51 21 C 1S 0.00000 -0.00044 0.00690 0.00056 0.00000 52 1PX -0.00001 0.03977 -0.33999 -0.02815 -0.00020 53 1PY -0.23838 0.00000 0.00081 -0.00984 0.01247 54 1PZ 0.00000 0.01964 0.23674 0.01968 0.00018 55 22 H 1S 0.00001 -0.00749 0.30639 0.02543 0.00021 56 23 H 1S 0.00001 0.03196 -0.30463 -0.02524 -0.00019 26 27 28 29 30 O O O O O Eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 1 1 C 1S 0.03700 0.01178 -0.00148 0.00016 -0.00350 2 1PX 0.17629 0.03087 0.44670 0.33935 -0.01417 3 1PY -0.01112 -0.35596 0.03570 -0.00056 0.00029 4 1PZ 0.23867 -0.05365 -0.32317 -0.24813 0.00896 5 2 C 1S 0.02597 0.01009 -0.00105 0.00006 -0.00149 6 1PX -0.21735 0.04991 0.30278 0.40985 -0.00894 7 1PY -0.09706 0.31329 -0.03421 -0.00316 0.00138 8 1PZ -0.30379 -0.00218 -0.22367 -0.29777 0.00817 9 3 C 1S -0.02597 0.01011 -0.00089 0.00001 -0.00150 10 1PX 0.21782 0.04979 0.30259 -0.40966 -0.00995 11 1PY -0.09710 -0.31326 0.03468 -0.00353 -0.00140 12 1PZ 0.30343 -0.00217 -0.22390 0.29798 0.00893 13 4 C 1S -0.03700 0.01177 -0.00154 -0.00015 -0.00350 14 1PX -0.17630 0.03043 0.44649 -0.33920 -0.01504 15 1PY -0.01111 0.35602 -0.03516 -0.00094 -0.00030 16 1PZ -0.23867 -0.05332 -0.32353 0.24827 0.00960 17 5 H 1S 0.24581 -0.15284 0.01562 0.00015 -0.00105 18 6 H 1S -0.24580 -0.15287 0.01550 -0.00021 -0.00106 19 7 C 1S 0.00189 0.00086 -0.00201 -0.00086 -0.00102 20 1PX 0.00008 0.00132 0.00207 0.00036 -0.37511 21 1PY 0.00164 0.00098 0.00057 0.00001 -0.00009 22 1PZ -0.00265 -0.00288 -0.00559 0.00190 0.29280 23 8 H 1S 0.00152 0.00113 0.00124 -0.00176 0.00309 24 9 C 1S -0.00188 0.00086 -0.00203 0.00090 -0.00103 25 1PX -0.00004 0.00130 0.00210 0.00054 -0.37510 26 1PY 0.00164 -0.00099 -0.00056 -0.00002 0.00014 27 1PZ 0.00260 -0.00288 -0.00558 -0.00264 0.29280 28 10 H 1S -0.00151 0.00114 0.00122 0.00178 0.00310 29 11 H 1S 0.06231 0.28499 -0.02939 0.00010 0.00086 30 12 H 1S -0.06234 0.28498 -0.02938 -0.00012 0.00085 31 13 C 1S -0.01352 -0.00025 0.00010 -0.00115 -0.00382 32 1PX -0.23521 -0.05267 -0.12142 0.13558 -0.00441 33 1PY 0.03029 0.38350 -0.04130 0.00005 0.00277 34 1PZ -0.31007 -0.04273 0.09592 -0.09811 0.00335 35 14 H 1S 0.14633 -0.09033 -0.09929 0.13752 -0.00104 36 15 H 1S 0.15008 -0.06495 0.11748 -0.13957 0.00183 37 16 C 1S 0.01352 -0.00026 -0.00001 0.00124 -0.00384 38 1PX 0.23505 -0.05190 -0.12171 -0.13563 -0.00480 39 1PY 0.03025 -0.38346 0.04158 -0.00024 -0.00277 40 1PZ 0.31020 -0.04340 0.09567 0.09801 0.00366 41 17 H 1S -0.14588 -0.08938 -0.09940 -0.13781 -0.00142 42 18 H 1S -0.15051 -0.06593 0.11755 0.13929 0.00220 43 19 O 1S -0.00009 0.00014 -0.00024 -0.00113 0.00157 44 1PX 0.00354 0.00174 0.03031 0.01239 0.38370 45 1PY 0.00225 0.00086 0.00026 0.00214 -0.00686 46 1PZ -0.00151 0.00014 -0.01516 -0.00777 -0.29976 47 20 O 1S 0.00009 0.00014 -0.00024 0.00112 0.00158 48 1PX -0.00352 0.00170 0.03038 -0.01341 0.38365 49 1PY 0.00224 -0.00086 -0.00025 0.00213 0.00685 50 1PZ 0.00151 0.00018 -0.01524 0.00857 -0.29974 51 21 C 1S 0.00001 0.00100 -0.00991 0.00000 0.00094 52 1PX -0.00003 -0.00211 0.00200 0.00013 -0.10279 53 1PY 0.00044 0.00000 0.00001 0.00155 0.00001 54 1PZ 0.00003 0.00139 -0.01696 -0.00011 0.08013 55 22 H 1S 0.00002 0.00102 -0.00087 -0.00023 0.17016 56 23 H 1S -0.00002 -0.00120 -0.00378 0.00021 -0.16083 31 32 33 34 35 V V V V V Eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 1 1 C 1S 0.00084 0.00025 -0.00115 -0.00017 -0.00223 2 1PX -0.33834 0.00930 0.00286 0.00107 0.45006 3 1PY 0.00183 0.00113 -0.00053 -0.00028 -0.00023 4 1PZ 0.24581 -0.00815 -0.00336 -0.00095 -0.32701 5 2 C 1S -0.00046 0.00141 -0.00026 0.00060 0.00088 6 1PX 0.45084 -0.00022 -0.00587 0.00208 -0.34287 7 1PY -0.00296 0.00043 -0.00018 0.00035 0.00213 8 1PZ -0.33025 0.00057 0.00429 -0.00050 0.25252 9 3 C 1S -0.00046 -0.00141 0.00026 0.00060 -0.00082 10 1PX 0.45057 -0.00003 0.00585 0.00219 0.34276 11 1PY 0.00345 0.00044 -0.00018 -0.00035 0.00253 12 1PZ -0.33061 -0.00040 -0.00428 -0.00058 -0.25267 13 4 C 1S 0.00084 -0.00025 0.00116 -0.00017 0.00223 14 1PX -0.33818 -0.00913 -0.00284 0.00093 -0.44986 15 1PY -0.00219 0.00112 -0.00054 0.00029 -0.00073 16 1PZ 0.24603 0.00804 0.00335 -0.00085 0.32731 17 5 H 1S 0.00030 -0.00027 0.00014 -0.00026 0.00070 18 6 H 1S 0.00040 0.00027 -0.00014 -0.00026 -0.00081 19 7 C 1S 0.00063 0.01074 0.10284 -0.14872 -0.00022 20 1PX 0.00354 0.54248 0.13930 -0.18581 -0.00942 21 1PY -0.00036 0.00787 0.16599 -0.09405 -0.00258 22 1PZ 0.00072 -0.40405 0.25242 -0.23868 0.00214 23 8 H 1S -0.00037 -0.01269 -0.12329 0.00859 0.00161 24 9 C 1S 0.00061 -0.01074 -0.10284 -0.14872 0.00026 25 1PX 0.00326 -0.54247 -0.13925 -0.18578 0.00950 26 1PY 0.00038 0.00793 0.16607 0.09413 -0.00260 27 1PZ 0.00092 0.40408 -0.25240 -0.23865 -0.00205 28 10 H 1S -0.00035 0.01271 0.12329 0.00859 -0.00161 29 11 H 1S 0.00054 0.00030 -0.00015 -0.00021 0.00140 30 12 H 1S 0.00048 -0.00030 0.00015 -0.00021 -0.00145 31 13 C 1S 0.00000 -0.00326 -0.00150 -0.00167 0.00078 32 1PX -0.01751 -0.00270 -0.00118 -0.00101 0.00101 33 1PY -0.00071 0.00261 0.00083 0.00085 0.00152 34 1PZ 0.01155 0.00397 0.00270 0.00245 -0.00254 35 14 H 1S -0.07764 0.00064 0.00010 0.00140 -0.06696 36 15 H 1S 0.07824 0.00290 0.00157 0.00085 0.06707 37 16 C 1S -0.00017 0.00328 0.00150 -0.00168 -0.00085 38 1PX -0.01750 0.00273 0.00120 -0.00102 -0.00101 39 1PY 0.00108 0.00262 0.00083 -0.00085 0.00166 40 1PZ 0.01155 -0.00401 -0.00272 0.00248 0.00255 41 17 H 1S -0.07774 -0.00062 -0.00011 0.00144 0.06710 42 18 H 1S 0.07814 -0.00293 -0.00157 0.00083 -0.06693 43 19 O 1S 0.00008 -0.01449 -0.19735 0.16564 0.00226 44 1PX 0.00099 -0.15913 0.00907 -0.09988 0.00284 45 1PY -0.00068 0.02686 0.31752 -0.41042 -0.00331 46 1PZ 0.00165 0.12004 -0.03502 -0.11478 -0.00241 47 20 O 1S 0.00010 0.01449 0.19736 0.16563 -0.00231 48 1PX 0.00107 0.15915 -0.00900 -0.09979 -0.00281 49 1PY 0.00071 0.02685 0.31753 0.41045 -0.00345 50 1PZ 0.00159 -0.12003 0.03509 -0.11470 0.00245 51 21 C 1S 0.00782 -0.00001 -0.00001 -0.31362 0.00006 52 1PX -0.00288 0.00001 0.00008 0.25792 -0.00004 53 1PY 0.00002 0.04987 0.66691 -0.00008 -0.00813 54 1PZ 0.01316 0.00001 0.00007 0.37032 -0.00005 55 22 H 1S -0.00650 0.00000 0.00000 0.08008 -0.00002 56 23 H 1S -0.00608 0.00000 0.00000 0.09186 -0.00002 36 37 38 39 40 V V V V V Eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 1 1 C 1S 0.00072 -0.02544 0.01455 -0.00069 -0.00484 2 1PX 0.00250 -0.01438 0.06513 0.00015 0.00172 3 1PY 0.00025 0.17969 -0.01498 0.00157 0.00880 4 1PZ -0.00100 -0.01787 0.09006 0.00019 0.00199 5 2 C 1S -0.00071 -0.07071 -0.19347 -0.00105 -0.00504 6 1PX -0.00301 0.05643 0.23770 0.00218 0.00442 7 1PY -0.00006 0.15358 0.15577 0.00142 0.00442 8 1PZ 0.00193 0.07308 0.32228 0.00116 0.00719 9 3 C 1S -0.00071 0.07069 -0.19346 0.00108 0.00505 10 1PX -0.00301 -0.05681 0.23797 -0.00222 -0.00441 11 1PY 0.00006 0.15358 -0.15585 0.00144 0.00442 12 1PZ 0.00194 -0.07272 0.32203 -0.00121 -0.00720 13 4 C 1S 0.00073 0.02544 0.01455 0.00069 0.00483 14 1PX 0.00251 0.01440 0.06522 -0.00016 -0.00174 15 1PY -0.00025 0.17969 0.01495 0.00157 0.00880 16 1PZ -0.00100 0.01792 0.08999 -0.00020 -0.00198 17 5 H 1S -0.00011 -0.06677 -0.16105 -0.00079 -0.00341 18 6 H 1S -0.00011 0.06675 -0.16105 0.00082 0.00342 19 7 C 1S 0.12474 0.00418 -0.00421 -0.31538 -0.43883 20 1PX 0.22014 -0.00152 0.00206 -0.20914 0.13390 21 1PY 0.10514 0.00032 -0.00401 -0.06702 0.44118 22 1PZ 0.27938 0.00135 0.00097 -0.26607 0.15895 23 8 H 1S 0.14082 -0.00260 0.00431 0.09854 0.22193 24 9 C 1S 0.12476 -0.00418 -0.00415 0.31538 0.43882 25 1PX 0.22014 0.00152 0.00207 0.20912 -0.13380 26 1PY -0.10525 0.00032 0.00399 -0.06712 0.44126 27 1PZ 0.27934 -0.00135 0.00100 0.26606 -0.15886 28 10 H 1S 0.14080 0.00260 0.00429 -0.09855 -0.22191 29 11 H 1S 0.00003 0.16192 0.00803 0.00127 0.00209 30 12 H 1S 0.00003 -0.16192 0.00805 -0.00127 -0.00209 31 13 C 1S -0.00010 0.14570 0.12823 0.00278 -0.00276 32 1PX -0.00047 -0.05022 0.25212 0.00038 -0.00356 33 1PY 0.00032 0.60242 -0.10684 0.00295 -0.00398 34 1PZ 0.00082 -0.06801 0.34466 -0.00610 -0.01583 35 14 H 1S 0.00134 0.06147 0.12137 -0.00379 -0.00859 36 15 H 1S -0.00111 0.06041 0.11794 -0.00030 -0.00126 37 16 C 1S -0.00010 -0.14568 0.12825 -0.00282 0.00274 38 1PX -0.00047 0.05075 0.25163 -0.00047 0.00346 39 1PY -0.00031 0.60241 0.10669 0.00293 -0.00399 40 1PZ 0.00082 0.06782 0.34507 0.00608 0.01589 41 17 H 1S 0.00134 -0.06122 0.12112 0.00382 0.00867 42 18 H 1S -0.00111 -0.06065 0.11821 0.00026 0.00120 43 19 O 1S -0.02445 0.00008 0.00027 0.03078 -0.02515 44 1PX 0.24288 0.00191 -0.00075 -0.25372 0.04804 45 1PY -0.14799 -0.00013 0.00130 0.00937 -0.07705 46 1PZ 0.31762 0.00185 -0.00251 -0.33278 0.06580 47 20 O 1S -0.02446 -0.00008 0.00027 -0.03078 0.02515 48 1PX 0.24291 -0.00191 -0.00071 0.25372 -0.04806 49 1PY 0.14787 -0.00013 -0.00130 0.00924 -0.07703 50 1PZ 0.31765 -0.00185 -0.00246 0.33278 -0.06582 51 21 C 1S -0.27016 -0.00001 0.01093 0.00000 0.00000 52 1PX 0.26502 0.00000 -0.00352 0.00005 -0.00002 53 1PY -0.00007 -0.00293 0.00004 0.43718 -0.11428 54 1PZ 0.36911 -0.00001 0.00974 0.00003 -0.00001 55 22 H 1S -0.06505 0.00002 -0.01479 0.00001 0.00000 56 23 H 1S -0.07481 0.00001 -0.00406 0.00000 0.00001 41 42 43 44 45 V V V V V Eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 1 1 C 1S -0.19453 -0.01384 -0.15196 -0.01358 -0.00534 2 1PX 0.03119 -0.01358 -0.06894 -0.01089 -0.01924 3 1PY 0.38431 -0.00777 0.40916 -0.00834 -0.00264 4 1PZ 0.04346 -0.00178 -0.09617 -0.00516 0.01383 5 2 C 1S -0.11632 -0.00449 0.14722 -0.00431 0.00314 6 1PX 0.11953 0.01000 -0.20322 0.00759 0.05551 7 1PY 0.16493 -0.00059 0.02255 -0.00091 -0.00880 8 1PZ 0.16108 0.00681 -0.27793 0.00726 -0.04556 9 3 C 1S 0.11634 -0.00448 -0.14723 -0.00431 0.00277 10 1PX -0.11955 0.01001 0.20332 0.00762 0.05612 11 1PY 0.16498 0.00056 0.02246 0.00090 0.00881 12 1PZ -0.16106 0.00680 0.27789 0.00728 -0.04467 13 4 C 1S 0.19452 -0.01393 0.15197 -0.01363 -0.00567 14 1PX -0.03152 -0.01363 0.06876 -0.01093 -0.01891 15 1PY 0.38433 0.00766 0.40913 0.00835 0.00260 16 1PZ -0.04314 -0.00179 0.09640 -0.00516 0.01428 17 5 H 1S -0.09171 0.01098 0.05834 0.01331 0.00609 18 6 H 1S 0.09172 0.01102 -0.05836 0.01335 0.00582 19 7 C 1S 0.01402 -0.00144 -0.00407 0.00285 -0.04038 20 1PX -0.00225 0.03870 -0.00252 0.00641 0.01556 21 1PY -0.01376 0.00376 0.00788 0.00307 -0.03951 22 1PZ -0.00272 0.04876 -0.00159 -0.00619 0.01635 23 8 H 1S -0.00595 0.04512 -0.00216 -0.00482 0.06236 24 9 C 1S -0.01406 -0.00146 0.00413 0.00285 -0.04042 25 1PX 0.00227 0.03870 0.00250 0.00640 0.01541 26 1PY -0.01372 -0.00380 0.00782 -0.00306 0.03918 27 1PZ 0.00274 0.04875 0.00157 -0.00620 0.01620 28 10 H 1S 0.00600 0.04512 0.00209 -0.00482 0.06209 29 11 H 1S 0.08300 0.00418 0.17551 0.00455 0.00583 30 12 H 1S -0.08300 0.00423 -0.17551 0.00455 0.00555 31 13 C 1S -0.25052 -0.00140 0.10292 -0.00086 -0.01554 32 1PX -0.19120 0.00596 0.18282 0.00908 -0.35369 33 1PY -0.21440 -0.00055 -0.10069 -0.00083 0.00974 34 1PZ -0.25515 0.00853 0.24839 0.00436 0.26696 35 14 H 1S -0.04580 0.00567 0.04837 0.00096 0.39174 36 15 H 1S -0.04901 0.00670 0.04759 0.00951 -0.36869 37 16 C 1S 0.25050 -0.00141 -0.10289 -0.00086 -0.01614 38 1PX 0.18982 0.00595 -0.18179 0.00907 -0.35502 39 1PY -0.21448 0.00056 -0.10062 0.00080 -0.00927 40 1PZ 0.25610 0.00854 -0.24917 0.00434 0.26533 41 17 H 1S 0.04650 0.00566 -0.04914 0.00093 0.39178 42 18 H 1S 0.04832 0.00671 -0.04685 0.00952 -0.36875 43 19 O 1S 0.00036 -0.03110 0.00029 -0.00150 -0.00062 44 1PX -0.00021 0.04762 -0.00024 -0.06052 -0.00831 45 1PY 0.00259 0.00946 -0.00155 -0.00120 0.00796 46 1PZ -0.00069 0.05326 -0.00063 0.04886 -0.00891 47 20 O 1S -0.00037 -0.03110 -0.00029 -0.00150 -0.00060 48 1PX 0.00021 0.04762 0.00026 -0.06052 -0.00832 49 1PY 0.00257 -0.00948 -0.00154 0.00120 -0.00790 50 1PZ 0.00070 0.05326 0.00065 0.04885 -0.00893 51 21 C 1S -0.00002 -0.50586 -0.00005 -0.04341 0.01079 52 1PX -0.00001 -0.26947 -0.00003 0.52811 0.00271 53 1PY 0.00227 0.00006 -0.00057 -0.00002 0.00002 54 1PZ -0.00003 -0.28076 -0.00001 -0.41075 -0.00922 55 22 H 1S 0.00004 0.48742 0.00003 0.56174 0.00234 56 23 H 1S 0.00002 0.57363 0.00006 -0.46985 -0.00939 46 47 48 49 50 V V V V V Eigenvalues -- 0.20492 0.20647 0.21213 0.21676 0.21720 1 1 C 1S -0.00701 -0.01720 -0.09240 -0.20096 -0.03523 2 1PX -0.00373 0.00031 0.25922 -0.00930 -0.02553 3 1PY 0.00396 -0.00837 -0.06456 -0.10543 -0.01021 4 1PZ 0.00098 -0.00420 0.35719 -0.01670 0.02557 5 2 C 1S 0.00568 0.00130 0.35354 -0.06686 0.01757 6 1PX 0.00125 -0.01232 0.08749 0.02893 0.06291 7 1PY -0.00219 -0.02697 -0.19022 -0.32739 -0.02134 8 1PZ -0.00715 0.00121 0.12050 0.05114 -0.03109 9 3 C 1S -0.00565 0.00124 0.35354 -0.06494 -0.02382 10 1PX -0.00132 -0.01242 0.08748 0.03502 -0.05932 11 1PY -0.00224 0.02695 0.19019 0.32775 0.01296 12 1PZ 0.00715 0.00119 0.12054 0.04771 0.03659 13 4 C 1S 0.00702 -0.01708 -0.09240 -0.20320 0.01399 14 1PX 0.00373 0.00028 0.25943 -0.01205 0.02483 15 1PY 0.00396 0.00838 0.06447 0.10584 0.00099 16 1PZ -0.00101 -0.00426 0.35704 -0.01395 -0.02661 17 5 H 1S 0.00522 0.02090 -0.28358 0.20991 0.02736 18 6 H 1S -0.00520 0.02087 -0.28358 0.21141 -0.00586 19 7 C 1S -0.04928 -0.30691 0.00209 0.03198 0.01303 20 1PX 0.18680 0.10127 0.00005 -0.00790 -0.01434 21 1PY -0.41272 -0.29895 0.00183 0.03087 0.03407 22 1PZ 0.23462 0.12523 0.00031 -0.01443 -0.02254 23 8 H 1S 0.47478 0.50924 -0.00242 -0.05712 -0.05234 24 9 C 1S 0.04862 -0.30703 0.00211 0.03315 -0.00947 25 1PX -0.18670 0.10179 0.00002 -0.00940 0.01343 26 1PY -0.41199 0.29983 -0.00189 -0.03429 0.03050 27 1PZ -0.23442 0.12581 0.00027 -0.01673 0.02086 28 10 H 1S -0.47369 0.51033 -0.00251 -0.06228 0.04582 29 11 H 1S 0.00505 0.02259 -0.08474 0.34614 0.03089 30 12 H 1S -0.00512 0.02257 -0.08474 0.34736 0.00492 31 13 C 1S 0.02620 -0.04322 -0.08307 -0.23277 0.02139 32 1PX 0.03032 0.05129 -0.06082 0.04327 0.37600 33 1PY -0.00143 0.02270 0.04881 0.09924 0.00140 34 1PZ -0.03268 -0.02342 -0.08532 0.08456 -0.29100 35 14 H 1S -0.04859 -0.01720 0.02184 0.22239 -0.37662 36 15 H 1S 0.01237 0.08490 0.02490 0.19944 0.34281 37 16 C 1S -0.02631 -0.04333 -0.08305 -0.22953 -0.04580 38 1PX -0.03001 0.05129 -0.06007 0.08200 -0.36998 39 1PY -0.00144 -0.02278 -0.04878 -0.09890 -0.00840 40 1PZ 0.03240 -0.02311 -0.08590 0.05412 0.29757 41 17 H 1S 0.04829 -0.01703 0.02119 0.18205 0.39798 42 18 H 1S -0.01190 0.08493 0.02551 0.23438 -0.31987 43 19 O 1S -0.02837 -0.00147 -0.00043 0.00045 0.00220 44 1PX 0.00201 -0.05619 -0.00024 0.00671 0.00077 45 1PY 0.07062 0.05116 0.00022 -0.00508 -0.00512 46 1PZ 0.00156 -0.07027 0.00209 0.00526 0.00158 47 20 O 1S 0.02837 -0.00153 -0.00042 0.00068 -0.00215 48 1PX -0.00212 -0.05619 -0.00024 0.00675 -0.00004 49 1PY 0.07051 -0.05129 -0.00021 0.00560 -0.00454 50 1PZ -0.00171 -0.07026 0.00209 0.00539 -0.00098 51 21 C 1S 0.00008 0.07478 -0.00682 0.00508 0.00024 52 1PX -0.00001 -0.01300 0.00395 -0.00467 -0.00023 53 1PY 0.05695 -0.00006 0.00000 0.00027 -0.00511 54 1PZ -0.00003 -0.03212 -0.00900 0.01947 0.00100 55 22 H 1S -0.00003 -0.02321 0.01555 -0.02616 -0.00133 56 23 H 1S -0.00004 -0.03250 0.00029 0.00138 0.00007 51 52 53 54 55 V V V V V Eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 1 1 C 1S -0.36093 0.05930 0.30035 0.04387 -0.07252 2 1PX 0.04441 0.05299 0.05253 0.09533 0.26527 3 1PY -0.12299 0.07250 -0.02778 -0.18865 0.15058 4 1PZ 0.05990 0.07268 0.06854 0.13371 0.36402 5 2 C 1S 0.28435 -0.20165 0.06712 0.26155 0.14468 6 1PX 0.10811 0.03244 -0.09526 0.07158 0.04585 7 1PY -0.04676 -0.26600 0.20635 0.22396 -0.29688 8 1PZ 0.15641 0.04601 -0.12818 0.09247 0.06497 9 3 C 1S -0.28429 -0.20170 -0.06720 -0.26152 -0.14530 10 1PX -0.10821 0.03229 0.09520 -0.07171 -0.04641 11 1PY -0.04710 0.26592 0.20637 0.22401 -0.29681 12 1PZ -0.15647 0.04607 0.12823 -0.09222 -0.06608 13 4 C 1S 0.36112 0.05946 -0.30027 -0.04398 0.07390 14 1PX -0.04439 0.05307 -0.05254 -0.09528 -0.26539 15 1PY -0.12307 -0.07255 -0.02783 -0.18854 0.14961 16 1PZ -0.06002 0.07260 -0.06851 -0.13382 -0.36362 17 5 H 1S 0.27164 -0.14563 -0.26927 -0.07894 -0.33672 18 6 H 1S -0.27177 -0.14576 0.26917 0.07905 0.33528 19 7 C 1S 0.00369 -0.01308 0.00479 -0.00416 0.00012 20 1PX -0.00331 0.00201 -0.00208 0.00226 0.00019 21 1PY 0.00988 -0.01320 0.00847 -0.00832 -0.00042 22 1PZ -0.00705 0.00558 -0.00625 0.00719 0.00021 23 8 H 1S -0.01581 0.02492 -0.01587 0.01644 0.00037 24 9 C 1S -0.00362 -0.01306 -0.00474 0.00411 -0.00009 25 1PX 0.00330 0.00201 0.00208 -0.00226 -0.00019 26 1PY 0.00980 0.01315 0.00841 -0.00827 -0.00045 27 1PZ 0.00702 0.00555 0.00622 -0.00717 -0.00022 28 10 H 1S 0.01568 0.02484 0.01576 -0.01635 -0.00043 29 11 H 1S 0.17244 0.37643 0.22333 0.34963 -0.14297 30 12 H 1S -0.17282 0.37645 -0.22323 -0.34963 0.14339 31 13 C 1S 0.22110 0.24295 0.24930 -0.25923 0.07235 32 1PX -0.07883 -0.07366 -0.09055 0.10043 0.06586 33 1PY -0.00264 -0.16070 -0.11666 -0.03980 0.04739 34 1PZ -0.03368 -0.09035 -0.09641 0.11334 0.09143 35 14 H 1S -0.15061 -0.22560 -0.22550 0.19280 0.01138 36 15 H 1S -0.21659 -0.23484 -0.24946 0.21335 0.00940 37 16 C 1S -0.22089 0.24299 -0.24921 0.25922 -0.07321 38 1PX 0.07857 -0.07355 0.09035 -0.10023 -0.06568 39 1PY -0.00263 0.16076 -0.11666 -0.03975 0.04689 40 1PZ 0.03388 -0.09045 0.09651 -0.11351 -0.09125 41 17 H 1S 0.15052 -0.22538 0.22526 -0.19281 -0.01056 42 18 H 1S 0.21630 -0.23514 0.24952 -0.21332 -0.00890 43 19 O 1S 0.00063 0.00009 0.00037 -0.00053 -0.00006 44 1PX 0.00033 -0.00241 -0.00031 -0.00046 -0.00027 45 1PY -0.00159 0.00132 -0.00046 0.00130 0.00030 46 1PZ 0.00048 -0.00266 0.00128 -0.00049 0.00014 47 20 O 1S -0.00064 0.00009 -0.00037 0.00053 0.00006 48 1PX -0.00032 -0.00241 0.00033 0.00045 0.00028 49 1PY -0.00158 -0.00132 -0.00045 0.00130 0.00031 50 1PZ -0.00046 -0.00265 -0.00127 0.00048 -0.00012 51 21 C 1S -0.00003 -0.00228 0.00001 0.00001 -0.00001 52 1PX 0.00001 0.00170 0.00000 0.00000 0.00001 53 1PY -0.00233 0.00000 -0.00044 0.00178 0.00082 54 1PZ -0.00003 -0.00660 0.00002 0.00000 -0.00001 55 22 H 1S 0.00006 0.01002 -0.00003 -0.00001 0.00003 56 23 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 56 V Eigenvalues -- 0.24238 1 1 C 1S -0.32390 2 1PX -0.03125 3 1PY -0.24823 4 1PZ -0.04083 5 2 C 1S 0.14525 6 1PX 0.16280 7 1PY 0.01468 8 1PZ 0.22137 9 3 C 1S 0.14469 10 1PX 0.16282 11 1PY -0.01602 12 1PZ 0.22099 13 4 C 1S -0.32361 14 1PX -0.03257 15 1PY 0.24892 16 1PZ -0.04214 17 5 H 1S 0.33861 18 6 H 1S 0.34005 19 7 C 1S -0.00714 20 1PX 0.00012 21 1PY -0.00729 22 1PZ 0.00242 23 8 H 1S 0.01383 24 9 C 1S -0.00714 25 1PX 0.00013 26 1PY 0.00727 27 1PZ 0.00240 28 10 H 1S 0.01380 29 11 H 1S -0.10211 30 12 H 1S -0.10145 31 13 C 1S 0.20267 32 1PX -0.03614 33 1PY -0.12197 34 1PZ -0.04358 35 14 H 1S -0.15319 36 15 H 1S -0.15844 37 16 C 1S 0.20227 38 1PX -0.03621 39 1PY 0.12218 40 1PZ -0.04404 41 17 H 1S -0.15312 42 18 H 1S -0.15844 43 19 O 1S 0.00063 44 1PX -0.00041 45 1PY 0.00050 46 1PZ -0.00368 47 20 O 1S 0.00063 48 1PX -0.00041 49 1PY -0.00049 50 1PZ -0.00368 51 21 C 1S 0.01107 52 1PX -0.00485 53 1PY 0.00000 54 1PZ 0.01235 55 22 H 1S -0.02522 56 23 H 1S -0.00152 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10235 2 1PX 0.03667 1.03219 3 1PY 0.02471 0.01821 0.99129 4 1PZ 0.05129 0.00745 0.02490 1.03722 5 2 C 1S 0.32208 -0.26257 0.25054 -0.36163 1.11203 6 1PX 0.24859 0.47908 0.18903 -0.64634 -0.00533 7 1PY -0.27433 0.19045 -0.07062 0.26975 0.06148 8 1PZ 0.34393 -0.64722 0.26390 0.06143 -0.00778 9 3 C 1S 0.00177 0.00393 0.00369 0.00509 -0.02609 10 1PX -0.00118 -0.00127 0.01125 0.00898 0.00632 11 1PY -0.01036 -0.00587 0.01659 -0.00852 -0.01828 12 1PZ -0.00163 0.00902 0.01650 0.00436 0.00880 13 4 C 1S 0.26267 -0.00768 -0.47397 -0.00926 0.00177 14 1PX -0.00796 0.20563 0.00303 -0.08919 0.00391 15 1PY 0.47397 -0.00243 -0.67736 -0.00194 -0.00369 16 1PZ -0.00893 -0.08922 0.00132 0.14845 0.00510 17 5 H 1S 0.57126 0.42005 0.36360 0.57394 -0.01933 18 6 H 1S -0.01902 0.00114 0.02396 0.00098 0.03733 19 7 C 1S -0.00052 -0.00032 -0.00016 -0.00004 -0.00112 20 1PX 0.00071 0.00037 0.00007 0.00115 -0.00015 21 1PY -0.00007 -0.00026 0.00018 0.00040 -0.00046 22 1PZ 0.00057 0.00441 0.00035 -0.00476 0.00190 23 8 H 1S 0.00018 -0.00061 -0.00012 -0.00005 0.00077 24 9 C 1S -0.00053 0.00000 -0.00002 -0.00037 -0.00011 25 1PX 0.00087 0.00486 0.00045 -0.00490 0.00215 26 1PY 0.00028 0.00084 -0.00002 -0.00068 0.00043 27 1PZ -0.00099 -0.00376 -0.00092 0.00270 -0.00126 28 10 H 1S 0.00041 0.00043 -0.00021 -0.00029 0.00010 29 11 H 1S 0.04857 -0.00174 -0.07771 -0.00161 0.01061 30 12 H 1S -0.01838 0.01110 -0.00608 0.01445 0.56974 31 13 C 1S -0.02571 0.00822 0.01347 0.01183 0.00294 32 1PX -0.01370 -0.00337 0.01741 0.00455 -0.00426 33 1PY -0.01186 0.01012 -0.01844 0.01560 -0.00294 34 1PZ -0.01839 0.00454 0.02328 -0.00058 -0.00562 35 14 H 1S 0.00519 0.00031 -0.00173 -0.00232 0.02172 36 15 H 1S 0.00507 -0.00217 -0.00185 -0.00042 0.02146 37 16 C 1S 0.00124 0.00757 0.00397 0.00963 0.23164 38 1PX -0.00534 -0.03600 -0.00739 0.04856 0.26673 39 1PY 0.00182 0.01063 0.00732 0.01369 0.18159 40 1PZ -0.00743 0.04748 -0.01036 -0.00460 0.36177 41 17 H 1S 0.02288 -0.09226 0.01764 0.03470 -0.00247 42 18 H 1S 0.02219 0.06241 0.01692 -0.07725 -0.00182 43 19 O 1S -0.00075 -0.00145 -0.00019 0.00045 -0.00031 44 1PX 0.00063 0.00053 0.00004 -0.00050 0.00131 45 1PY 0.00046 0.00177 0.00017 -0.00123 0.00018 46 1PZ -0.00027 0.00134 0.00000 -0.00110 -0.00042 47 20 O 1S 0.00009 -0.00019 0.00008 0.00034 -0.00006 48 1PX -0.00065 -0.00059 0.00011 0.00035 -0.00034 49 1PY 0.00016 -0.00041 0.00045 0.00109 -0.00024 50 1PZ 0.00097 0.00136 0.00013 -0.00054 0.00038 51 21 C 1S -0.00436 -0.00390 -0.00094 -0.00256 0.00042 52 1PX 0.00177 -0.00167 0.00123 0.00372 -0.00046 53 1PY 0.00063 0.00219 0.00033 -0.00074 0.00007 54 1PZ -0.00588 -0.00532 -0.00145 -0.00305 0.00064 55 22 H 1S 0.00337 0.01202 -0.00134 -0.00231 0.00024 56 23 H 1S 0.00184 0.00142 0.00000 0.00065 -0.00018 6 7 8 9 10 6 1PX 0.98491 7 1PY -0.00525 1.05146 8 1PZ -0.00976 -0.00663 0.97916 9 3 C 1S 0.00633 0.01828 0.00879 1.11203 10 1PX -0.18240 -0.00359 0.11000 -0.00529 0.98492 11 1PY 0.00344 0.01082 0.00781 -0.06148 0.00524 12 1PZ 0.11028 -0.00769 -0.11165 -0.00784 -0.00976 13 4 C 1S -0.00120 0.01036 -0.00162 0.32208 0.24862 14 1PX -0.00128 0.00584 0.00909 -0.26259 0.47851 15 1PY -0.01126 0.01660 -0.01649 -0.25045 -0.18841 16 1PZ 0.00890 0.00855 0.00436 -0.36168 -0.64656 17 5 H 1S -0.00524 0.01489 -0.00792 0.03733 0.02684 18 6 H 1S 0.02673 -0.02682 0.03779 -0.01933 -0.00525 19 7 C 1S 0.00068 -0.00111 -0.00007 -0.00011 0.00017 20 1PX -0.00576 0.00145 0.00398 0.00215 0.00248 21 1PY 0.00176 -0.00039 -0.00095 -0.00043 0.00012 22 1PZ 0.00699 -0.00021 -0.00449 -0.00126 -0.00359 23 8 H 1S 0.00300 0.00015 -0.00238 0.00010 0.00115 24 9 C 1S 0.00018 0.00038 0.00038 -0.00113 0.00069 25 1PX 0.00248 0.00002 -0.00197 -0.00015 -0.00577 26 1PY -0.00012 -0.00005 -0.00025 0.00047 -0.00176 27 1PZ -0.00359 -0.00027 0.00261 0.00190 0.00699 28 10 H 1S 0.00115 -0.00026 -0.00078 0.00077 0.00301 29 11 H 1S -0.00234 -0.00475 -0.00325 0.56975 -0.00374 30 12 H 1S -0.00419 0.80024 -0.01266 0.01061 -0.00232 31 13 C 1S -0.00080 0.00788 -0.00092 0.23164 -0.22436 32 1PX 0.01927 -0.00445 -0.00538 0.26725 -0.10045 33 1PY 0.00972 0.02047 0.01263 -0.18168 0.16314 34 1PZ -0.00555 -0.00611 0.01534 0.36134 -0.34320 35 14 H 1S 0.00241 -0.01639 -0.03862 -0.00250 0.02915 36 15 H 1S -0.03796 -0.01580 -0.00885 -0.00179 -0.03242 37 16 C 1S -0.22398 -0.21384 -0.30520 0.00294 -0.00078 38 1PX -0.09958 -0.19917 -0.34450 -0.00430 0.01932 39 1PY -0.16284 -0.05256 -0.21992 0.00294 -0.00980 40 1PZ -0.34307 -0.26946 -0.31422 -0.00559 -0.00550 41 17 H 1S 0.02921 0.00336 -0.02321 0.02159 0.00249 42 18 H 1S -0.03238 0.00337 0.02096 0.02158 -0.03804 43 19 O 1S -0.00138 -0.00019 0.00093 -0.00006 0.00027 44 1PX 0.00305 0.00031 -0.00228 -0.00034 -0.00163 45 1PY 0.00241 -0.00003 -0.00139 0.00024 -0.00014 46 1PZ -0.00120 -0.00011 0.00130 0.00038 0.00168 47 20 O 1S 0.00027 0.00000 -0.00030 -0.00031 -0.00138 48 1PX -0.00163 0.00003 0.00131 0.00131 0.00305 49 1PY 0.00014 -0.00011 -0.00029 -0.00018 -0.00241 50 1PZ 0.00168 0.00032 -0.00113 -0.00042 -0.00120 51 21 C 1S -0.00370 -0.00042 0.00359 0.00042 -0.00370 52 1PX 0.00258 0.00041 -0.00261 -0.00046 0.00257 53 1PY 0.00147 0.00003 -0.00102 -0.00007 -0.00147 54 1PZ -0.00702 -0.00065 0.00581 0.00064 -0.00702 55 22 H 1S -0.00044 -0.00030 0.00012 0.00024 -0.00044 56 23 H 1S 0.00284 0.00004 -0.00228 -0.00018 0.00285 11 12 13 14 15 11 1PY 1.05146 12 1PZ 0.00667 0.97916 13 4 C 1S 0.27425 0.34398 1.10235 14 1PX -0.18981 -0.64745 0.03670 1.03224 15 1PY -0.07049 -0.26427 -0.02472 -0.01820 0.99130 16 1PZ -0.27013 0.06186 0.05126 0.00746 -0.02492 17 5 H 1S 0.02681 0.03772 -0.01902 0.00112 -0.02396 18 6 H 1S -0.01489 -0.00792 0.57126 0.42061 -0.36374 19 7 C 1S -0.00039 0.00038 -0.00053 0.00000 0.00002 20 1PX -0.00002 -0.00197 0.00087 0.00487 -0.00044 21 1PY -0.00005 0.00025 -0.00028 -0.00085 -0.00002 22 1PZ 0.00027 0.00261 -0.00099 -0.00377 0.00092 23 8 H 1S 0.00026 -0.00078 0.00041 0.00043 0.00021 24 9 C 1S 0.00112 -0.00007 -0.00052 -0.00034 0.00015 25 1PX -0.00146 0.00399 0.00071 0.00037 -0.00007 26 1PY -0.00040 0.00096 0.00007 0.00027 0.00018 27 1PZ 0.00021 -0.00449 0.00057 0.00442 -0.00035 28 10 H 1S -0.00015 -0.00239 0.00018 -0.00061 0.00012 29 11 H 1S -0.80024 -0.01320 -0.01838 0.01111 0.00607 30 12 H 1S 0.00475 -0.00327 0.04857 -0.00181 0.07771 31 13 C 1S 0.21392 -0.30486 0.00124 0.00761 -0.00397 32 1PX 0.19972 -0.34482 -0.00532 -0.03593 0.00733 33 1PY -0.05268 0.21983 -0.00181 -0.01063 0.00732 34 1PZ 0.26918 -0.31322 -0.00744 0.04750 0.01039 35 14 H 1S -0.00334 -0.02319 0.02295 -0.09215 -0.01777 36 15 H 1S -0.00339 0.02101 0.02211 0.06255 -0.01678 37 16 C 1S -0.00788 -0.00094 -0.02571 0.00812 -0.01348 38 1PX 0.00448 -0.00540 -0.01365 -0.00339 -0.01738 39 1PY 0.02047 -0.01257 0.01186 -0.00991 -0.01842 40 1PZ 0.00610 0.01528 -0.01843 0.00456 -0.02330 41 17 H 1S 0.01633 -0.03851 0.00517 0.00036 0.00173 42 18 H 1S 0.01587 -0.00895 0.00509 -0.00214 0.00185 43 19 O 1S 0.00000 -0.00030 0.00009 -0.00019 -0.00009 44 1PX -0.00003 0.00131 -0.00065 -0.00060 -0.00011 45 1PY -0.00011 0.00029 -0.00016 0.00041 0.00045 46 1PZ -0.00031 -0.00113 0.00097 0.00137 -0.00013 47 20 O 1S 0.00019 0.00093 -0.00075 -0.00145 0.00019 48 1PX -0.00031 -0.00228 0.00064 0.00052 -0.00004 49 1PY -0.00004 0.00139 -0.00046 -0.00177 0.00017 50 1PZ 0.00011 0.00130 -0.00027 0.00134 0.00000 51 21 C 1S 0.00041 0.00360 -0.00437 -0.00391 0.00094 52 1PX -0.00041 -0.00262 0.00178 -0.00167 -0.00124 53 1PY 0.00003 0.00102 -0.00063 -0.00219 0.00034 54 1PZ 0.00065 0.00582 -0.00589 -0.00533 0.00146 55 22 H 1S 0.00030 0.00012 0.00337 0.01203 0.00135 56 23 H 1S -0.00004 -0.00228 0.00184 0.00143 0.00000 16 17 18 19 20 16 1PZ 1.03715 17 5 H 1S 0.00099 0.85998 18 6 H 1S 0.57344 -0.01193 0.85998 19 7 C 1S -0.00037 0.00055 0.00012 1.11921 20 1PX -0.00492 -0.00046 -0.00085 -0.08192 0.98863 21 1PY 0.00068 0.00018 -0.00041 0.02591 -0.06495 22 1PZ 0.00271 0.00089 0.00039 -0.10885 -0.11571 23 8 H 1S -0.00029 0.00032 0.00013 0.62106 -0.31758 24 9 C 1S -0.00004 0.00012 0.00055 0.34134 -0.00992 25 1PX 0.00114 -0.00085 -0.00046 -0.00981 0.63072 26 1PY -0.00041 0.00041 -0.00018 0.51358 -0.02716 27 1PZ -0.00477 0.00039 0.00090 -0.01296 -0.36765 28 10 H 1S -0.00005 0.00013 0.00032 -0.04029 -0.02001 29 11 H 1S 0.01444 -0.01308 -0.01574 0.00054 -0.00028 30 12 H 1S -0.00155 -0.01574 -0.01308 0.00025 -0.00121 31 13 C 1S 0.00960 0.00944 0.04513 -0.00050 0.00374 32 1PX 0.04859 0.00361 0.04687 0.00004 0.00233 33 1PY -0.01369 0.00339 -0.03055 0.00042 -0.00212 34 1PZ -0.00466 0.00488 0.06333 0.00038 -0.00435 35 14 H 1S 0.03458 0.00579 -0.00577 0.00096 -0.00122 36 15 H 1S -0.07733 0.00565 -0.00536 0.00011 -0.00260 37 16 C 1S 0.01190 0.04513 0.00944 -0.00463 0.00278 38 1PX 0.00452 0.04678 0.00359 -0.00308 -0.00177 39 1PY -0.01576 0.03053 -0.00339 -0.00238 0.00156 40 1PZ -0.00057 0.06341 0.00489 0.00657 -0.00285 41 17 H 1S -0.00234 -0.00574 0.00579 0.00101 -0.00818 42 18 H 1S -0.00046 -0.00539 0.00566 0.00196 -0.00128 43 19 O 1S 0.00035 -0.00001 0.00016 0.08970 0.17610 44 1PX 0.00035 -0.00119 -0.00006 -0.24164 -0.08474 45 1PY -0.00109 0.00070 -0.00032 -0.17326 -0.21844 46 1PZ -0.00054 0.00100 -0.00013 -0.30529 -0.45052 47 20 O 1S 0.00045 0.00016 -0.00001 0.01889 -0.02595 48 1PX -0.00049 -0.00006 -0.00119 -0.00938 -0.18562 49 1PY 0.00123 0.00032 -0.00070 -0.06802 -0.02078 50 1PZ -0.00110 -0.00013 0.00101 -0.01046 0.10530 51 21 C 1S -0.00257 -0.00186 -0.00186 0.01956 0.02661 52 1PX 0.00373 -0.00058 -0.00058 -0.00072 -0.00425 53 1PY 0.00074 0.00130 -0.00130 0.04290 -0.04803 54 1PZ -0.00307 -0.00165 -0.00166 -0.00204 0.00912 55 22 H 1S -0.00232 0.01041 0.01044 0.02563 0.01773 56 23 H 1S 0.00066 0.00068 0.00068 0.02947 0.03566 21 22 23 24 25 21 1PY 0.97841 22 1PZ -0.08455 0.93525 23 8 H 1S 0.54024 -0.40259 0.81485 24 9 C 1S -0.51358 -0.01306 -0.04029 1.11921 25 1PX 0.02693 -0.36764 -0.02001 -0.08192 0.98864 26 1PY -0.57189 -0.03188 -0.03308 -0.02587 0.06497 27 1PZ 0.03178 0.44985 -0.01987 -0.10886 -0.11567 28 10 H 1S 0.03309 -0.01986 0.02467 0.62106 -0.31773 29 11 H 1S -0.00032 0.00017 0.00001 0.00025 -0.00121 30 12 H 1S 0.00036 0.00151 0.00207 0.00054 -0.00028 31 13 C 1S -0.00020 -0.00225 -0.00050 -0.00460 0.00276 32 1PX -0.00064 -0.00171 -0.00004 -0.00305 -0.00179 33 1PY 0.00030 0.00088 0.00007 0.00237 -0.00156 34 1PZ 0.00054 0.00219 0.00089 0.00653 -0.00282 35 14 H 1S -0.00029 -0.00027 0.00090 0.00099 -0.00812 36 15 H 1S -0.00038 0.00170 0.00048 0.00196 -0.00128 37 16 C 1S -0.00310 0.00157 -0.00072 -0.00051 0.00376 38 1PX -0.00277 0.00270 0.00242 0.00003 0.00236 39 1PY -0.00160 0.00106 0.00015 -0.00042 0.00213 40 1PZ 0.00497 -0.00251 -0.00042 0.00039 -0.00438 41 17 H 1S 0.00022 0.00102 0.01207 0.00096 -0.00124 42 18 H 1S 0.00107 0.00020 0.00013 0.00012 -0.00261 43 19 O 1S 0.10408 0.22186 -0.00829 0.01889 -0.02594 44 1PX -0.17988 -0.45860 0.01266 -0.00937 -0.18561 45 1PY 0.00764 -0.26991 0.03775 0.06802 0.02081 46 1PZ -0.22408 -0.30272 0.01128 -0.01045 0.10531 47 20 O 1S -0.03294 -0.02956 0.02525 0.08970 0.17607 48 1PX -0.02943 0.11026 -0.03726 -0.24160 -0.08465 49 1PY 0.03651 -0.01498 0.04996 0.17338 0.21854 50 1PZ -0.04062 -0.13471 -0.04759 -0.30525 -0.45042 51 21 C 1S 0.04742 0.03102 0.04941 0.01956 0.02659 52 1PX -0.01577 0.01090 -0.03719 -0.00073 -0.00423 53 1PY -0.01532 -0.05434 0.07565 -0.04290 0.04802 54 1PZ -0.02444 0.00176 -0.05283 -0.00205 0.00914 55 22 H 1S 0.00933 0.03898 -0.00099 0.02563 0.01773 56 23 H 1S 0.01121 0.03242 -0.00225 0.02947 0.03566 26 27 28 29 30 26 1PY 0.97834 27 1PZ 0.08459 0.93527 28 10 H 1S -0.54009 -0.40267 0.81485 29 11 H 1S -0.00036 0.00152 0.00207 0.86607 30 12 H 1S 0.00032 0.00017 0.00001 0.01212 0.86607 31 13 C 1S 0.00309 0.00156 -0.00071 -0.02332 0.03340 32 1PX 0.00274 0.00268 0.00242 -0.01800 0.00164 33 1PY -0.00159 -0.00106 -0.00015 0.00641 0.06588 34 1PZ -0.00494 -0.00250 -0.00044 -0.02443 0.00200 35 14 H 1S -0.00021 0.00101 0.01199 -0.00160 -0.00645 36 15 H 1S -0.00107 0.00020 0.00013 -0.00106 -0.00619 37 16 C 1S 0.00020 -0.00226 -0.00050 0.03339 -0.02332 38 1PX 0.00064 -0.00172 -0.00004 0.00156 -0.01793 39 1PY 0.00030 -0.00089 -0.00007 -0.06588 -0.00641 40 1PZ -0.00054 0.00221 0.00089 0.00204 -0.02448 41 17 H 1S 0.00030 -0.00027 0.00091 -0.00641 -0.00152 42 18 H 1S 0.00037 0.00170 0.00048 -0.00623 -0.00115 43 19 O 1S 0.03295 -0.02955 0.02525 -0.00001 0.00003 44 1PX 0.02946 0.11028 -0.03726 0.00002 -0.00054 45 1PY 0.03648 0.01499 -0.04995 0.00008 0.00032 46 1PZ 0.04062 -0.13469 -0.04760 0.00009 0.00042 47 20 O 1S -0.10417 0.22184 -0.00829 0.00003 -0.00001 48 1PX 0.17999 -0.45851 0.01265 -0.00054 0.00002 49 1PY 0.00745 0.27007 -0.03776 -0.00032 -0.00008 50 1PZ 0.22425 -0.30261 0.01127 0.00042 0.00009 51 21 C 1S -0.04743 0.03101 0.04941 0.00013 0.00013 52 1PX 0.01576 0.01091 -0.03721 -0.00018 -0.00018 53 1PY -0.01535 0.05435 -0.07563 -0.00012 0.00012 54 1PZ 0.02444 0.00178 -0.05284 0.00003 0.00003 55 22 H 1S -0.00934 0.03897 -0.00099 0.00024 0.00024 56 23 H 1S -0.01122 0.03242 -0.00225 0.00001 0.00001 31 32 33 34 35 31 13 C 1S 1.08208 32 1PX -0.02468 1.10464 33 1PY -0.01891 0.01785 0.99709 34 1PZ -0.03183 -0.04854 0.02226 1.07108 35 14 H 1S 0.50373 0.30639 -0.25920 -0.74144 0.86665 36 15 H 1S 0.50304 -0.79892 -0.25611 0.07918 0.02254 37 16 C 1S 0.20160 0.02104 0.44133 0.02687 -0.00622 38 1PX 0.02043 0.06979 0.01982 0.01248 -0.01048 39 1PY -0.44134 -0.02094 -0.74305 -0.02645 0.00742 40 1PZ 0.02721 0.01248 0.02707 0.07787 0.00138 41 17 H 1S -0.00618 -0.01049 -0.00739 0.00144 -0.02789 42 18 H 1S -0.00602 0.00426 -0.00584 -0.00907 0.04071 43 19 O 1S -0.00016 -0.00011 0.00007 0.00027 0.00001 44 1PX -0.00104 -0.00082 0.00050 0.00108 0.00010 45 1PY 0.00018 0.00017 -0.00007 -0.00056 -0.00003 46 1PZ 0.00065 0.00046 -0.00052 -0.00062 -0.00040 47 20 O 1S 0.00042 0.00058 -0.00017 -0.00075 0.00068 48 1PX -0.00052 -0.00003 0.00018 0.00021 0.00031 49 1PY 0.00079 0.00106 -0.00043 -0.00147 0.00101 50 1PZ -0.00108 -0.00113 0.00044 0.00198 -0.00032 51 21 C 1S -0.00074 -0.00033 0.00044 -0.00031 0.00069 52 1PX 0.00055 0.00028 -0.00035 -0.00004 -0.00054 53 1PY 0.00078 0.00095 -0.00035 -0.00140 0.00064 54 1PZ -0.00002 0.00059 -0.00020 -0.00203 0.00102 55 22 H 1S 0.00025 0.00018 -0.00006 0.00044 0.00004 56 23 H 1S 0.00039 0.00006 -0.00018 0.00009 -0.00048 36 37 38 39 40 36 15 H 1S 0.86161 37 16 C 1S -0.00598 1.08208 38 1PX 0.00432 -0.02462 1.10475 39 1PY 0.00582 0.01891 -0.01796 0.99710 40 1PZ -0.00906 -0.03187 -0.04849 -0.02219 1.07094 41 17 H 1S 0.04090 0.50369 0.30839 0.25825 -0.74095 42 18 H 1S -0.02763 0.50308 -0.79875 0.25722 0.07721 43 19 O 1S 0.00014 0.00042 0.00059 0.00017 -0.00076 44 1PX 0.00059 -0.00052 -0.00003 -0.00018 0.00022 45 1PY -0.00016 -0.00079 -0.00106 -0.00043 0.00148 46 1PZ -0.00027 -0.00109 -0.00114 -0.00044 0.00199 47 20 O 1S -0.00042 -0.00016 -0.00011 -0.00007 0.00027 48 1PX 0.00033 -0.00104 -0.00082 -0.00050 0.00109 49 1PY -0.00074 -0.00018 -0.00017 -0.00007 0.00056 50 1PZ 0.00047 0.00065 0.00047 0.00052 -0.00063 51 21 C 1S -0.00044 -0.00074 -0.00033 -0.00044 -0.00030 52 1PX 0.00031 0.00055 0.00028 0.00035 -0.00004 53 1PY -0.00069 -0.00078 -0.00095 -0.00036 0.00141 54 1PZ -0.00113 -0.00001 0.00060 0.00020 -0.00203 55 22 H 1S 0.00000 0.00025 0.00018 0.00006 0.00043 56 23 H 1S 0.00028 0.00039 0.00006 0.00018 0.00009 41 42 43 44 45 41 17 H 1S 0.86663 42 18 H 1S 0.02253 0.86164 43 19 O 1S 0.00069 -0.00042 1.85888 44 1PX 0.00031 0.00033 0.06466 1.65945 45 1PY -0.00101 0.00074 0.25517 0.00951 1.38849 46 1PZ -0.00032 0.00047 0.07035 -0.32086 0.03825 47 20 O 1S 0.00001 0.00014 0.02510 0.03045 0.00377 48 1PX 0.00010 0.00060 0.03045 0.02786 -0.01981 49 1PY 0.00003 0.00015 -0.00378 0.01985 0.16112 50 1PZ -0.00041 -0.00027 0.04325 -0.04816 -0.02558 51 21 C 1S 0.00069 -0.00044 0.05929 0.12002 -0.33572 52 1PX -0.00054 0.00031 -0.08764 0.01106 0.29770 53 1PY -0.00064 0.00068 0.23534 0.23644 -0.46024 54 1PZ 0.00102 -0.00113 -0.12345 -0.13234 0.42115 55 22 H 1S 0.00004 0.00000 0.00231 0.06698 0.04068 56 23 H 1S -0.00048 0.00028 0.00007 -0.06064 0.04478 46 47 48 49 50 46 1PZ 1.48983 47 20 O 1S 0.04324 1.85888 48 1PX -0.04816 0.06461 1.65943 49 1PY 0.02562 -0.25520 -0.00950 1.38852 50 1PZ 0.01274 0.07030 -0.32087 -0.03820 1.48982 51 21 C 1S 0.16852 0.05929 0.12010 0.33566 0.16859 52 1PX -0.13378 -0.08770 0.01094 -0.29778 -0.13391 53 1PY 0.34058 -0.23529 -0.23651 -0.45998 -0.34062 54 1PZ -0.08418 -0.12350 -0.13248 -0.42119 -0.08433 55 22 H 1S -0.05029 0.00231 0.06697 -0.04068 -0.05030 56 23 H 1S 0.04865 0.00007 -0.06065 -0.04477 0.04864 51 52 53 54 55 51 21 C 1S 1.12958 52 1PX 0.08041 1.02293 53 1PY -0.00002 -0.00003 0.69040 54 1PZ 0.11596 -0.10438 -0.00002 0.95409 55 22 H 1S 0.56190 -0.33887 -0.00003 0.72494 0.86752 56 23 H 1S 0.56202 0.79682 -0.00008 -0.07872 -0.05745 56 56 23 H 1S 0.86991 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10235 2 1PX 0.00000 1.03219 3 1PY 0.00000 0.00000 0.99129 4 1PZ 0.00000 0.00000 0.00000 1.03722 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11203 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98491 7 1PY 0.00000 1.05146 8 1PZ 0.00000 0.00000 0.97916 9 3 C 1S 0.00000 0.00000 0.00000 1.11203 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98492 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05146 12 1PZ 0.00000 0.97916 13 4 C 1S 0.00000 0.00000 1.10235 14 1PX 0.00000 0.00000 0.00000 1.03224 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99130 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.03715 17 5 H 1S 0.00000 0.85998 18 6 H 1S 0.00000 0.00000 0.85998 19 7 C 1S 0.00000 0.00000 0.00000 1.11921 20 1PX 0.00000 0.00000 0.00000 0.00000 0.98863 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97841 22 1PZ 0.00000 0.93525 23 8 H 1S 0.00000 0.00000 0.81485 24 9 C 1S 0.00000 0.00000 0.00000 1.11921 25 1PX 0.00000 0.00000 0.00000 0.00000 0.98864 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.97834 27 1PZ 0.00000 0.93527 28 10 H 1S 0.00000 0.00000 0.81485 29 11 H 1S 0.00000 0.00000 0.00000 0.86607 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86607 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08208 32 1PX 0.00000 1.10464 33 1PY 0.00000 0.00000 0.99709 34 1PZ 0.00000 0.00000 0.00000 1.07108 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.86665 36 15 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86161 37 16 C 1S 0.00000 1.08208 38 1PX 0.00000 0.00000 1.10475 39 1PY 0.00000 0.00000 0.00000 0.99710 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.07094 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.86663 42 18 H 1S 0.00000 0.86164 43 19 O 1S 0.00000 0.00000 1.85888 44 1PX 0.00000 0.00000 0.00000 1.65945 45 1PY 0.00000 0.00000 0.00000 0.00000 1.38849 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.48983 47 20 O 1S 0.00000 1.85888 48 1PX 0.00000 0.00000 1.65943 49 1PY 0.00000 0.00000 0.00000 1.38852 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.48982 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12958 52 1PX 0.00000 1.02293 53 1PY 0.00000 0.00000 0.69040 54 1PZ 0.00000 0.00000 0.00000 0.95409 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86752 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86991 Gross orbital populations: 1 1 1 C 1S 1.10235 2 1PX 1.03219 3 1PY 0.99129 4 1PZ 1.03722 5 2 C 1S 1.11203 6 1PX 0.98491 7 1PY 1.05146 8 1PZ 0.97916 9 3 C 1S 1.11203 10 1PX 0.98492 11 1PY 1.05146 12 1PZ 0.97916 13 4 C 1S 1.10235 14 1PX 1.03224 15 1PY 0.99130 16 1PZ 1.03715 17 5 H 1S 0.85998 18 6 H 1S 0.85998 19 7 C 1S 1.11921 20 1PX 0.98863 21 1PY 0.97841 22 1PZ 0.93525 23 8 H 1S 0.81485 24 9 C 1S 1.11921 25 1PX 0.98864 26 1PY 0.97834 27 1PZ 0.93527 28 10 H 1S 0.81485 29 11 H 1S 0.86607 30 12 H 1S 0.86607 31 13 C 1S 1.08208 32 1PX 1.10464 33 1PY 0.99709 34 1PZ 1.07108 35 14 H 1S 0.86665 36 15 H 1S 0.86161 37 16 C 1S 1.08208 38 1PX 1.10475 39 1PY 0.99710 40 1PZ 1.07094 41 17 H 1S 0.86663 42 18 H 1S 0.86164 43 19 O 1S 1.85888 44 1PX 1.65945 45 1PY 1.38849 46 1PZ 1.48983 47 20 O 1S 1.85888 48 1PX 1.65943 49 1PY 1.38852 50 1PZ 1.48982 51 21 C 1S 1.12958 52 1PX 1.02293 53 1PY 0.69040 54 1PZ 0.95409 55 22 H 1S 0.86752 56 23 H 1S 0.86991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163051 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127556 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163044 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859978 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859979 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.021501 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.814851 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021463 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.814846 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866068 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866070 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 4.254886 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866650 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861608 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.254869 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866634 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861644 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.396644 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.396649 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.797009 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867523 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869915 Mulliken charges: 1 1 C -0.163051 2 C -0.127556 3 C -0.127562 4 C -0.163044 5 H 0.140022 6 H 0.140021 7 C -0.021501 8 H 0.185149 9 C -0.021463 10 H 0.185154 11 H 0.133932 12 H 0.133930 13 C -0.254886 14 H 0.133350 15 H 0.138392 16 C -0.254869 17 H 0.133366 18 H 0.138356 19 O -0.396644 20 O -0.396649 21 C 0.202991 22 H 0.132477 23 H 0.130085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023030 2 C 0.006375 3 C 0.006370 4 C -0.023023 7 C 0.163648 9 C 0.163691 13 C 0.016856 16 C 0.016853 19 O -0.396644 20 O -0.396649 21 C 0.465553 APT charges: 1 1 C -0.163051 2 C -0.127556 3 C -0.127562 4 C -0.163044 5 H 0.140022 6 H 0.140021 7 C -0.021501 8 H 0.185149 9 C -0.021463 10 H 0.185154 11 H 0.133932 12 H 0.133930 13 C -0.254886 14 H 0.133350 15 H 0.138392 16 C -0.254869 17 H 0.133366 18 H 0.138356 19 O -0.396644 20 O -0.396649 21 C 0.202991 22 H 0.132477 23 H 0.130085 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023030 2 C 0.006375 3 C 0.006370 4 C -0.023023 7 C 0.163648 9 C 0.163691 13 C 0.016856 16 C 0.016853 19 O -0.396644 20 O -0.396649 21 C 0.465553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= 0.0000 Z= -0.8205 Tot= 1.1978 N-N= 3.607278303552D+02 E-N=-6.454687652284D+02 KE=-3.713610250797D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008460 2 O -1.071745 -1.115337 3 O -1.066924 -0.858716 4 O -0.975834 -0.928204 5 O -0.953993 -0.994817 6 O -0.948975 -0.985811 7 O -0.881860 -0.795644 8 O -0.810620 -0.722671 9 O -0.798770 -0.821168 10 O -0.760232 -0.786401 11 O -0.656945 -0.597408 12 O -0.633785 -0.622468 13 O -0.627013 -0.593539 14 O -0.588648 -0.651771 15 O -0.578642 -0.479465 16 O -0.574407 -0.507424 17 O -0.573374 -0.582845 18 O -0.534260 -0.496546 19 O -0.510704 -0.533132 20 O -0.503300 -0.436536 21 O -0.490193 -0.324363 22 O -0.485268 -0.506573 23 O -0.462855 -0.440567 24 O -0.462758 -0.484867 25 O -0.457232 -0.317055 26 O -0.428375 -0.446913 27 O -0.417008 -0.443574 28 O -0.412677 -0.450065 29 O -0.321350 -0.379977 30 O -0.316963 -0.255734 31 V 0.022880 -0.301517 32 V 0.032189 -0.251490 33 V 0.054580 -0.180186 34 V 0.076582 -0.141256 35 V 0.082435 -0.261575 36 V 0.104517 -0.126046 37 V 0.145732 -0.211860 38 V 0.152717 -0.222087 39 V 0.157019 -0.099338 40 V 0.169962 -0.200893 41 V 0.170992 -0.218040 42 V 0.179717 -0.268846 43 V 0.182635 -0.196443 44 V 0.187451 -0.243367 45 V 0.194275 -0.268779 46 V 0.204925 -0.217731 47 V 0.206470 -0.247366 48 V 0.212130 -0.215999 49 V 0.216762 -0.259442 50 V 0.217195 -0.243603 51 V 0.221947 -0.265443 52 V 0.228780 -0.257970 53 V 0.232440 -0.255522 54 V 0.236016 -0.236383 55 V 0.242284 -0.194118 56 V 0.242383 -0.226676 Total kinetic energy from orbitals=-3.713610250797D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.451 -0.002 77.951 24.594 0.003 53.048 This type of calculation cannot be archived. THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 4 minutes 24.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:03:39 2018.