Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6376. 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 02-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_IRCPM6.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; ---------- EX2_IRCPM6 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.21469 2.16102 0. H -1.36904 1.08763 -0.10208 C -1.60496 2.81373 1.16154 H -2.06675 2.2683 1.97928 C -1.60497 4.22167 1.16155 H -2.06676 4.76708 1.97929 C -1.21471 4.8744 0.00001 H -1.36907 5.94779 -0.10205 C -0.12426 4.289 -0.86522 H -0.18684 4.67471 -1.89956 H 0.8493 4.65463 -0.47348 C -0.12425 2.74644 -0.86522 H -0.18682 2.36073 -1.89957 H 0.84932 2.38082 -0.47349 C -4.60925 3.5177 0.03715 C -2.82778 4.21739 -1.24682 C -2.82778 2.81804 -1.24684 H -5.65481 3.5177 -0.29534 H -2.50045 4.9321 -1.9775 H -2.50044 2.10334 -1.97752 H -4.4429 3.51769 1.12233 O -3.95449 2.35345 -0.53488 O -3.95449 4.68196 -0.53486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214689 2.161017 0.000000 2 1 0 -1.369040 1.087629 -0.102077 3 6 0 -1.604964 2.813726 1.161538 4 1 0 -2.066747 2.268299 1.979275 5 6 0 -1.604973 4.221671 1.161546 6 1 0 -2.066759 4.767083 1.979291 7 6 0 -1.214711 4.874397 0.000012 8 1 0 -1.369067 5.947787 -0.102046 9 6 0 -0.124257 4.289000 -0.865217 10 1 0 -0.186838 4.674713 -1.899559 11 1 0 0.849304 4.654629 -0.473483 12 6 0 -0.124245 2.746439 -0.865224 13 1 0 -0.186821 2.360733 -1.899569 14 1 0 0.849322 2.380821 -0.473494 15 6 0 -4.609247 3.517700 0.037145 16 6 0 -2.827775 4.217395 -1.246823 17 6 0 -2.827775 2.818039 -1.246838 18 1 0 -5.654807 3.517700 -0.295344 19 1 0 -2.500450 4.932099 -1.977501 20 1 0 -2.500435 2.103345 -1.977519 21 1 0 -4.442904 3.517690 1.122327 22 8 0 -3.954485 2.353452 -0.534879 23 8 0 -3.954492 4.681962 -0.534858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089223 0.000000 3 C 1.388349 2.152160 0.000000 4 H 2.157555 2.492549 1.086015 0.000000 5 C 2.397458 3.387422 1.407945 2.167390 0.000000 6 H 3.381597 4.284540 2.167390 2.498784 1.086014 7 C 2.713380 3.791286 2.397458 3.381596 1.388350 8 H 3.791289 4.860158 3.387422 4.284540 2.152160 9 C 2.542824 3.518614 2.911471 3.993449 2.510940 10 H 3.314132 4.182788 3.852878 4.936622 3.403927 11 H 3.271445 4.216928 3.476442 4.495992 2.980646 12 C 1.510099 2.209877 2.510940 3.477514 2.911471 13 H 2.169046 2.499883 3.403925 4.311391 3.852878 14 H 2.129003 2.594499 2.980647 3.812112 3.476442 15 C 3.655816 4.052600 3.284137 3.434702 3.284131 16 C 2.895739 3.637827 3.043970 3.845237 2.701019 17 C 2.142039 2.536278 2.701029 3.359938 3.043968 18 H 4.652146 4.930557 4.361114 4.428213 4.361108 19 H 3.639037 4.424619 3.891396 4.789573 3.340689 20 H 2.359460 2.414336 3.340687 3.983907 3.891386 21 H 3.677166 4.105241 2.924210 2.818060 2.924206 22 O 2.798144 2.911040 2.934269 3.145119 3.447942 23 O 3.761350 4.448718 3.447948 3.963611 2.934262 6 7 8 9 10 6 H 0.000000 7 C 2.157556 0.000000 8 H 2.492549 1.089223 0.000000 9 C 3.477514 1.510100 2.209877 0.000000 10 H 4.311393 2.169047 2.499887 1.105692 0.000000 11 H 3.812108 2.129003 2.594493 1.111288 1.762863 12 C 3.993448 2.542824 3.518615 1.542561 2.189065 13 H 4.936623 3.314132 4.182792 2.189066 2.313980 14 H 4.495990 3.271446 4.216927 2.177717 2.892962 15 C 3.434696 3.655801 4.052587 4.639428 4.964595 16 C 3.359928 2.142014 2.536257 2.731256 2.758578 17 C 3.845234 2.895724 3.637815 3.101350 3.293605 18 H 4.428206 4.652130 4.930543 5.613078 5.814712 19 H 3.983908 2.359452 2.414328 2.701304 2.329189 20 H 4.789564 3.639017 4.424605 3.414751 3.459876 21 H 2.818055 3.677156 4.105233 4.816219 5.346456 22 O 3.963606 3.761334 4.448705 4.304197 4.630958 23 O 3.145112 2.798127 2.911024 3.864487 4.007203 11 12 13 14 15 11 H 0.000000 12 C 2.177716 0.000000 13 H 2.892963 1.105692 0.000000 14 H 2.273808 1.111288 1.762863 0.000000 15 C 5.599029 4.639435 4.964603 5.599038 0.000000 16 C 3.782874 3.101355 3.293616 4.182354 2.304732 17 C 4.182350 2.731269 2.758591 3.782891 2.304730 18 H 6.605134 5.613085 5.814721 6.605144 1.097153 19 H 3.682379 3.414765 3.459895 4.471245 3.241350 20 H 4.471233 2.701305 2.329192 3.682385 3.241351 21 H 5.643289 4.816223 5.346461 5.643294 1.097857 22 O 5.326873 3.864493 4.007209 4.804277 1.453065 23 O 4.804266 4.304205 4.630970 5.326879 1.453065 16 17 18 19 20 16 C 0.000000 17 C 1.399356 0.000000 18 H 3.063820 3.063817 0.000000 19 H 1.073235 2.260588 3.844495 0.000000 20 H 2.260592 1.073235 3.844499 2.828754 0.000000 21 H 2.951457 2.951457 1.865074 3.922068 3.922066 22 O 2.291424 1.411454 2.074595 3.293144 2.063498 23 O 1.411456 2.291422 2.074595 2.063498 3.293147 21 22 23 21 H 0.000000 22 O 2.083347 0.000000 23 O 2.083348 2.328510 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): 1.9533449 1.0814421 0.9942968 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.295430019060 4.083730279613 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.587111137397 2.055320925287 -0.192897574467 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -3.032942885572 5.317171534083 2.194988712940 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -3.905586288395 4.286463878601 3.740287691667 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -3.032959893107 7.977801994248 2.195003830749 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -3.905608965108 9.008481303838 3.740317927285 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.295471593035 9.211275374062 0.000022676714 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.587162160003 11.239688507840 -0.192838992956 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -0.234812172526 8.105035365049 -1.635023175517 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 25 - 25 -0.353073123648 8.833927300943 -3.589646283258 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 26 - 26 1.604951491133 8.795974041290 -0.894753198577 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 C12 Shell 12 SP 6 bf 27 - 30 -0.234789495812 5.190017531779 -1.635036403600 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 H13 Shell 13 S 6 bf 31 - 31 -0.353040998303 4.461138823968 -3.589665180519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 1.604985506203 4.499099642526 -0.894773985565 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -8.710214981256 6.647489598755 0.070193877206 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -5.343720787852 7.969721525304 -2.356154006183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -5.343720787852 5.325321922894 -2.356182352075 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -10.686037036756 6.647489598755 -0.558119274991 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -4.725166181405 9.320316351382 -3.736935317507 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -4.725137835513 3.974745994077 -3.736969332578 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -8.395872267134 6.647470701493 2.120890661543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -7.472894119036 4.447379727995 -1.010774824232 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -7.472907347119 8.847625925680 -1.010735139983 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1420505166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615377664434E-02 A.U. after 18 cycles NFock= 17 Conv=0.32D-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=2.35D-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=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.86D-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 -- -0.94492 -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 0.08346 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 0.07847 0.34276 -0.04739 0.07197 -0.02302 2 1PX -0.01942 0.03423 0.01568 -0.03921 0.12763 3 1PY 0.02806 0.10655 0.00219 0.03781 -0.01317 4 1PZ -0.00058 0.01494 0.00397 0.14891 -0.11337 5 2 H 1S 0.02763 0.10993 -0.02649 0.00901 -0.00930 6 3 C 1S 0.07833 0.31889 -0.02256 0.34735 -0.26093 7 1PX -0.00693 0.04182 0.00276 -0.00625 0.03271 8 1PY 0.01519 0.05627 0.01637 0.08246 -0.06031 9 1PZ -0.03269 -0.10650 0.01277 0.00626 -0.00111 10 4 H 1S 0.02534 0.09111 -0.01099 0.14480 -0.11111 11 5 C 1S 0.07833 0.31889 0.02255 0.34735 -0.26094 12 1PX -0.00693 0.04182 -0.00276 -0.00625 0.03271 13 1PY -0.01519 -0.05627 0.01637 -0.08246 0.06031 14 1PZ -0.03269 -0.10650 -0.01277 0.00626 -0.00111 15 6 H 1S 0.02534 0.09111 0.01099 0.14480 -0.11112 16 7 C 1S 0.07847 0.34277 0.04739 0.07195 -0.02304 17 1PX -0.01942 0.03423 -0.01568 -0.03921 0.12763 18 1PY -0.02806 -0.10655 0.00219 -0.03781 0.01317 19 1PZ -0.00058 0.01494 -0.00397 0.14891 -0.11337 20 8 H 1S 0.02763 0.10993 0.02649 0.00900 -0.00931 21 9 C 1S 0.05197 0.35854 0.01636 -0.16233 0.36132 22 1PX -0.01963 -0.06176 -0.00807 -0.01089 0.05265 23 1PY -0.00818 -0.05601 0.01026 0.02746 -0.06886 24 1PZ 0.00953 0.05334 0.00312 0.05528 -0.03079 25 10 H 1S 0.02106 0.13601 0.00917 -0.09986 0.16256 26 11 H 1S 0.01688 0.13861 0.00628 -0.06366 0.16933 27 12 C 1S 0.05196 0.35854 -0.01637 -0.16232 0.36134 28 1PX -0.01963 -0.06176 0.00807 -0.01089 0.05265 29 1PY 0.00818 0.05601 0.01025 -0.02746 0.06886 30 1PZ 0.00953 0.05334 -0.00312 0.05528 -0.03078 31 13 H 1S 0.02106 0.13601 -0.00917 -0.09986 0.16256 32 14 H 1S 0.01688 0.13861 -0.00628 -0.06365 0.16933 33 15 C 1S 0.32743 -0.12254 0.00000 0.32577 0.30503 34 1PX 0.15187 -0.02441 0.00000 -0.02602 -0.03262 35 1PY 0.00000 0.00000 0.24857 0.00000 0.00000 36 1PZ -0.11809 0.03799 0.00000 0.03216 0.00051 37 16 C 1S 0.29772 0.08228 0.15946 -0.34007 -0.26044 38 1PX -0.13708 0.09795 -0.12178 -0.00284 0.00100 39 1PY -0.07175 -0.01742 0.11267 0.07172 0.05843 40 1PZ 0.09574 -0.00357 0.07638 0.05882 0.00781 41 17 C 1S 0.29772 0.08228 -0.15946 -0.34007 -0.26044 42 1PX -0.13708 0.09795 0.12178 -0.00284 0.00100 43 1PY 0.07174 0.01742 0.11267 -0.07172 -0.05843 44 1PZ 0.09574 -0.00357 -0.07638 0.05881 0.00781 45 18 H 1S 0.09841 -0.04773 0.00000 0.15049 0.14913 46 19 H 1S 0.07465 0.05562 0.06660 -0.15761 -0.09794 47 20 H 1S 0.07465 0.05562 -0.06660 -0.15761 -0.09794 48 21 H 1S 0.10656 -0.03309 0.00000 0.16310 0.12540 49 22 O 1S 0.46980 -0.14656 -0.62342 0.04732 0.07252 50 1PX 0.06624 0.03277 -0.06257 -0.16024 -0.15766 51 1PY 0.21022 -0.05235 -0.08800 0.04660 0.05143 52 1PZ -0.02414 -0.00930 0.02665 0.13809 0.10541 53 23 O 1S 0.46979 -0.14655 0.62343 0.04733 0.07253 54 1PX 0.06624 0.03277 0.06257 -0.16025 -0.15766 55 1PY -0.21022 0.05235 -0.08800 -0.04661 -0.05143 56 1PZ -0.02414 -0.00930 -0.02665 0.13809 0.10541 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S 0.45039 -0.01733 -0.08679 0.05582 0.36695 2 1PX 0.02344 -0.03109 -0.02982 -0.18350 -0.01679 3 1PY -0.01793 0.00424 -0.00681 0.00336 -0.13521 4 1PZ 0.01943 -0.02971 -0.10397 0.23222 -0.02722 5 2 H 1S 0.21565 -0.00747 -0.02309 0.02652 0.25166 6 3 C 1S 0.22646 -0.04021 -0.13054 0.27365 -0.19909 7 1PX 0.03161 -0.01985 -0.01664 -0.02372 0.07301 8 1PY -0.16125 -0.00340 0.08821 -0.18280 -0.22224 9 1PZ -0.09485 -0.00558 0.01030 -0.01482 -0.21604 10 4 H 1S 0.10203 -0.01395 -0.07698 0.17633 -0.13886 11 5 C 1S -0.22646 -0.04021 0.13054 -0.27365 -0.19909 12 1PX -0.03161 -0.01985 0.01664 0.02372 0.07301 13 1PY -0.16125 0.00340 0.08820 -0.18280 0.22225 14 1PZ 0.09485 -0.00558 -0.01030 0.01482 -0.21603 15 6 H 1S -0.10203 -0.01395 0.07698 -0.17633 -0.13886 16 7 C 1S -0.45039 -0.01733 0.08678 -0.05583 0.36695 17 1PX -0.02345 -0.03109 0.02983 0.18350 -0.01679 18 1PY -0.01793 -0.00424 -0.00682 0.00336 0.13521 19 1PZ -0.01943 -0.02972 0.10397 -0.23222 -0.02722 20 8 H 1S -0.21565 -0.00747 0.02308 -0.02653 0.25166 21 9 C 1S -0.24940 -0.05802 0.00992 0.35333 -0.14471 22 1PX 0.06396 -0.03202 0.00619 0.02915 -0.16662 23 1PY -0.14715 0.00951 0.00649 0.19064 0.15115 24 1PZ -0.05247 -0.01772 0.03332 -0.03596 0.11407 25 10 H 1S -0.11794 -0.01046 -0.01816 0.21518 -0.09226 26 11 H 1S -0.11726 -0.04287 0.01536 0.19981 -0.09837 27 12 C 1S 0.24939 -0.05802 -0.00992 -0.35333 -0.14471 28 1PX -0.06396 -0.03202 -0.00618 -0.02915 -0.16662 29 1PY -0.14715 -0.00951 0.00649 0.19064 -0.15115 30 1PZ 0.05247 -0.01772 -0.03333 0.03596 0.11407 31 13 H 1S 0.11794 -0.01046 0.01816 -0.21518 -0.09226 32 14 H 1S 0.11725 -0.04287 -0.01536 -0.19981 -0.09838 33 15 C 1S -0.00002 0.44577 0.00000 0.00000 0.03931 34 1PX 0.00000 -0.09703 0.00000 0.00000 -0.02293 35 1PY 0.06681 0.00000 0.28198 0.06824 0.00000 36 1PZ 0.00000 0.08246 0.00000 0.00000 0.01775 37 16 C 1S -0.08323 0.24793 -0.34474 -0.06169 -0.04213 38 1PX -0.05075 0.12912 0.02467 0.01350 0.06121 39 1PY -0.05954 -0.21364 -0.23461 -0.04150 0.08078 40 1PZ -0.00332 -0.09960 0.04240 -0.01748 0.03662 41 17 C 1S 0.08325 0.24793 0.34475 0.06169 -0.04212 42 1PX 0.05075 0.12912 -0.02467 -0.01350 0.06121 43 1PY -0.05953 0.21364 -0.23461 -0.04150 -0.08078 44 1PZ 0.00332 -0.09959 -0.04240 0.01748 0.03661 45 18 H 1S -0.00001 0.23733 0.00000 0.00000 0.02863 46 19 H 1S -0.07485 0.10068 -0.25991 -0.02606 0.01403 47 20 H 1S 0.07486 0.10068 0.25991 0.02606 0.01404 48 21 H 1S -0.00001 0.23521 0.00000 0.00000 0.01923 49 22 O 1S -0.09228 -0.37004 -0.11794 -0.03478 0.03688 50 1PX 0.05372 -0.09855 0.30256 0.08126 -0.01436 51 1PY -0.02197 0.16918 -0.06442 -0.01491 -0.03688 52 1PZ -0.02391 0.07997 -0.23237 -0.04220 0.03673 53 23 O 1S 0.09228 -0.37004 0.11794 0.03478 0.03688 54 1PX -0.05370 -0.09854 -0.30256 -0.08126 -0.01437 55 1PY -0.02197 -0.16918 -0.06443 -0.01491 0.03688 56 1PZ 0.02390 0.07997 0.23236 0.04220 0.03674 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 0.01961 0.00392 -0.05531 0.21926 -0.01727 2 1PX 0.04721 -0.08961 -0.03973 -0.04693 0.05518 3 1PY 0.14471 -0.18803 0.24657 -0.16944 0.00424 4 1PZ 0.05187 -0.04193 -0.07111 -0.13969 0.12708 5 2 H 1S -0.09547 0.13326 -0.17543 0.23892 -0.02351 6 3 C 1S -0.05638 -0.00351 -0.03818 -0.21858 -0.01550 7 1PX 0.08938 -0.15545 0.01923 0.04434 0.08019 8 1PY 0.03112 -0.11683 0.17269 0.12280 -0.05490 9 1PZ -0.16900 0.13710 -0.17107 -0.14089 -0.04034 10 4 H 1S -0.14207 0.14868 -0.16090 -0.23332 -0.03043 11 5 C 1S -0.05638 -0.00351 -0.03818 0.21858 -0.01550 12 1PX 0.08938 -0.15545 0.01924 -0.04434 0.08018 13 1PY -0.03112 0.11682 -0.17269 0.12280 0.05491 14 1PZ -0.16900 0.13710 -0.17107 0.14089 -0.04034 15 6 H 1S -0.14207 0.14868 -0.16090 0.23332 -0.03042 16 7 C 1S 0.01961 0.00392 -0.05530 -0.21926 -0.01727 17 1PX 0.04721 -0.08961 -0.03973 0.04693 0.05518 18 1PY -0.14471 0.18803 -0.24657 -0.16945 -0.00424 19 1PZ 0.05187 -0.04192 -0.07112 0.13969 0.12708 20 8 H 1S -0.09547 0.13326 -0.17542 -0.23892 -0.02350 21 9 C 1S 0.00591 0.01753 -0.00521 0.17285 0.00364 22 1PX -0.00577 0.06965 -0.17210 0.17833 0.25754 23 1PY -0.06730 0.07304 -0.13840 0.06653 -0.01839 24 1PZ 0.14642 -0.15187 -0.00251 -0.06942 0.26320 25 10 H 1S -0.11125 0.11453 -0.02554 0.13291 -0.18416 26 11 H 1S 0.01658 0.03093 -0.13472 0.18360 0.21549 27 12 C 1S 0.00591 0.01753 -0.00521 -0.17285 0.00364 28 1PX -0.00577 0.06966 -0.17210 -0.17833 0.25754 29 1PY 0.06730 -0.07304 0.13840 0.06653 0.01839 30 1PZ 0.14642 -0.15187 -0.00251 0.06942 0.26320 31 13 H 1S -0.11125 0.11453 -0.02554 -0.13291 -0.18416 32 14 H 1S 0.01657 0.03093 -0.13471 -0.18360 0.21549 33 15 C 1S -0.09629 0.00948 0.03684 0.00000 0.12411 34 1PX 0.26676 0.28870 0.05814 0.00000 -0.19095 35 1PY 0.00000 0.00000 0.00000 -0.16702 -0.00001 36 1PZ -0.09170 0.34009 0.35272 0.00000 0.27747 37 16 C 1S -0.06104 -0.01203 0.03056 -0.04216 0.04330 38 1PX -0.09791 0.01025 0.16211 -0.12395 -0.17883 39 1PY -0.25563 0.00598 0.10667 -0.03081 0.14734 40 1PZ 0.21779 0.18948 0.04909 0.05839 0.02761 41 17 C 1S -0.06104 -0.01203 0.03056 0.04216 0.04330 42 1PX -0.09791 0.01025 0.16211 0.12395 -0.17882 43 1PY 0.25563 -0.00598 -0.10667 -0.03081 -0.14734 44 1PZ 0.21780 0.18948 0.04909 -0.05840 0.02760 45 18 H 1S -0.19928 -0.24039 -0.08241 0.00000 0.13927 46 19 H 1S -0.25943 -0.07173 0.07372 -0.09676 0.02684 47 20 H 1S -0.25943 -0.07173 0.07372 0.09677 0.02685 48 21 H 1S -0.09471 0.25505 0.25132 0.00000 0.23567 49 22 O 1S -0.14881 -0.06999 0.10819 -0.02488 -0.07300 50 1PX 0.08781 0.24895 0.10150 -0.14147 0.24225 51 1PY 0.26457 0.04490 -0.20134 0.04046 -0.08583 52 1PZ 0.05531 0.19883 0.18919 0.12619 -0.14516 53 23 O 1S -0.14881 -0.06999 0.10819 0.02489 -0.07300 54 1PX 0.08781 0.24895 0.10150 0.14147 0.24226 55 1PY -0.26457 -0.04491 0.20134 0.04047 0.08584 56 1PZ 0.05531 0.19883 0.18919 -0.12618 -0.14516 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 0.12094 -0.01413 -0.01830 0.07814 -0.01481 2 1PX 0.05743 0.08520 -0.27316 0.11083 -0.04612 3 1PY -0.06460 -0.03481 0.03095 0.41158 -0.01556 4 1PZ 0.00108 0.04449 0.29781 0.09892 0.10334 5 2 H 1S 0.09699 0.00476 -0.02650 -0.28401 0.00566 6 3 C 1S -0.09958 -0.00552 0.00214 0.02648 0.04424 7 1PX 0.06430 0.04409 -0.01798 0.14592 0.11383 8 1PY 0.05492 -0.05098 -0.29070 0.02186 0.18252 9 1PZ -0.09878 0.07291 -0.24682 -0.25084 -0.18423 10 4 H 1S -0.14109 0.04152 -0.02451 -0.18051 -0.18499 11 5 C 1S 0.09959 -0.00552 0.00214 -0.02647 0.04425 12 1PX -0.06430 0.04408 -0.01799 -0.14591 0.11385 13 1PY 0.05491 0.05098 0.29071 0.02185 -0.18251 14 1PZ 0.09878 0.07291 -0.24682 0.25082 -0.18426 15 6 H 1S 0.14109 0.04153 -0.02450 0.18050 -0.18501 16 7 C 1S -0.12094 -0.01413 -0.01830 -0.07814 -0.01480 17 1PX -0.05743 0.08520 -0.27316 -0.11084 -0.04610 18 1PY -0.06460 0.03481 -0.03096 0.41158 0.01551 19 1PZ -0.00108 0.04449 0.29781 -0.09890 0.10335 20 8 H 1S -0.09699 0.00476 -0.02650 0.28401 0.00562 21 9 C 1S 0.03414 -0.01708 -0.01053 -0.03491 -0.05855 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1PY 1.00040 14 1PZ 1.01973 15 6 H 1S 0.85669 16 7 C 1S 1.12079 17 1PX 0.95948 18 1PY 1.04872 19 1PZ 0.96767 20 8 H 1S 0.86794 21 9 C 1S 1.08631 22 1PX 1.07751 23 1PY 1.00093 24 1PZ 1.09980 25 10 H 1S 0.87074 26 11 H 1S 0.85782 27 12 C 1S 1.08631 28 1PX 1.07751 29 1PY 1.00093 30 1PZ 1.09980 31 13 H 1S 0.87074 32 14 H 1S 0.85782 33 15 C 1S 1.12671 34 1PX 0.96819 35 1PY 0.68782 36 1PZ 1.00383 37 16 C 1S 1.12965 38 1PX 0.88918 39 1PY 0.97598 40 1PZ 0.99906 41 17 C 1S 1.12965 42 1PX 0.88918 43 1PY 0.97598 44 1PZ 0.99906 45 18 H 1S 0.87190 46 19 H 1S 0.82533 47 20 H 1S 0.82533 48 21 H 1S 0.87367 49 22 O 1S 1.85724 50 1PX 1.45280 51 1PY 1.40150 52 1PZ 1.71433 53 23 O 1S 1.85724 54 1PX 1.45280 55 1PY 1.40150 56 1PZ 1.71434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096663 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867941 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174465 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856688 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174469 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856688 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.096658 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867942 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264554 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870737 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857822 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870737 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857822 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786552 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993863 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871904 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825330 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825329 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873671 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425874 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425877 Mulliken charges: 1 1 C -0.096663 2 H 0.132059 3 C -0.174465 4 H 0.143312 5 C -0.174469 6 H 0.143312 7 C -0.096658 8 H 0.132058 9 C -0.264554 10 H 0.129263 11 H 0.142178 12 C -0.264553 13 H 0.129263 14 H 0.142178 15 C 0.213448 16 C 0.006139 17 C 0.006137 18 H 0.128096 19 H 0.174670 20 H 0.174671 21 H 0.126329 22 O -0.425874 23 O -0.425877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035396 3 C -0.031154 5 C -0.031157 7 C 0.035400 9 C 0.006887 12 C 0.006888 15 C 0.467874 16 C 0.180809 17 C 0.180808 22 O -0.425874 23 O -0.425877 APT charges: 1 1 C -0.096663 2 H 0.132059 3 C -0.174465 4 H 0.143312 5 C -0.174469 6 H 0.143312 7 C -0.096658 8 H 0.132058 9 C -0.264554 10 H 0.129263 11 H 0.142178 12 C -0.264553 13 H 0.129263 14 H 0.142178 15 C 0.213448 16 C 0.006139 17 C 0.006137 18 H 0.128096 19 H 0.174670 20 H 0.174671 21 H 0.126329 22 O -0.425874 23 O -0.425877 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035396 3 C -0.031154 5 C -0.031157 7 C 0.035400 9 C 0.006887 12 C 0.006888 15 C 0.467874 16 C 0.180809 17 C 0.180808 22 O -0.425874 23 O -0.425877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0000 Z= -0.8205 Tot= 1.4153 N-N= 3.821420505166D+02 E-N=-6.880766804659D+02 KE=-3.752892287107D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023684 2 O -1.086770 -1.118408 3 O -1.057416 -0.868342 4 O -0.964275 -0.969616 5 O -0.953676 -0.967473 6 O -0.944925 -0.984037 7 O -0.867809 -0.803185 8 O -0.801064 -0.735997 9 O -0.787717 -0.817656 10 O -0.765504 -0.794924 11 O -0.658267 -0.633347 12 O -0.634236 -0.606765 13 O -0.621557 -0.602765 14 O -0.602479 -0.640957 15 O -0.583670 -0.555583 16 O -0.567807 -0.543472 17 O -0.552639 -0.507343 18 O -0.528806 -0.499504 19 O -0.502932 -0.527583 20 O -0.499279 -0.494000 21 O -0.493850 -0.487796 22 O -0.486209 -0.342748 23 O -0.463798 -0.415813 24 O -0.461721 -0.470803 25 O -0.443940 -0.403945 26 O -0.429387 -0.448086 27 O -0.423917 -0.445393 28 O -0.388793 -0.382053 29 O -0.308446 -0.370856 30 O -0.298955 -0.302328 31 V 0.016327 -0.300422 32 V 0.017881 -0.285182 33 V 0.061142 -0.190745 34 V 0.083465 -0.151132 35 V 0.089343 -0.257395 36 V 0.113459 -0.133734 37 V 0.143963 -0.214548 38 V 0.148815 -0.227470 39 V 0.162428 -0.159871 40 V 0.168107 -0.154087 41 V 0.173745 -0.219008 42 V 0.184887 -0.270748 43 V 0.185583 -0.196645 44 V 0.188629 -0.267244 45 V 0.192293 -0.245691 46 V 0.199760 -0.226002 47 V 0.207498 -0.259822 48 V 0.208362 -0.240236 49 V 0.212162 -0.257049 50 V 0.217983 -0.270277 51 V 0.219138 -0.261652 52 V 0.227082 -0.263243 53 V 0.230031 -0.261825 54 V 0.236029 -0.243489 55 V 0.239533 -0.246723 56 V 0.241072 -0.215540 Total kinetic energy from orbitals=-3.752892287107D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.130 0.000 83.074 0.861 0.000 68.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000551 0.000000622 -0.000000807 2 1 0.000000164 -0.000000392 0.000000112 3 6 -0.000000341 0.000000879 -0.000000002 4 1 0.000000085 -0.000000035 0.000000195 5 6 -0.000000122 -0.000001160 0.000000275 6 1 0.000000036 0.000000096 0.000000122 7 6 -0.000000472 -0.000000043 -0.000000703 8 1 0.000000057 0.000000252 0.000000060 9 6 0.000000129 -0.000000330 -0.000000226 10 1 -0.000000010 0.000000033 0.000000131 11 1 0.000000264 0.000000120 0.000000065 12 6 -0.000000140 -0.000000053 -0.000000113 13 1 -0.000000005 0.000000109 0.000000113 14 1 0.000000203 -0.000000054 0.000000046 15 6 0.000000117 0.000000210 -0.000000084 16 6 0.000000057 0.000000718 0.000000900 17 6 0.000000753 -0.000001344 0.000000765 18 1 -0.000000072 0.000000007 -0.000000041 19 1 0.000000058 0.000000293 -0.000000478 20 1 -0.000000038 0.000000024 -0.000000254 21 1 0.000000054 0.000000020 -0.000000039 22 8 -0.000000027 0.000000317 -0.000000086 23 8 -0.000000197 -0.000000290 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001344 RMS 0.000000382 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 1.040826 -1.360616 0.299579 2 1 0 0.875604 -2.431148 0.184821 3 6 0 0.639530 -0.709608 1.445298 4 1 0 0.165699 -1.246852 2.261786 5 6 0 0.639521 0.709587 1.445306 6 1 0 0.165687 1.246816 2.261802 7 6 0 1.040804 1.360613 0.299591 8 1 0 0.875577 2.431146 0.184852 9 6 0 2.118133 0.771180 -0.578360 10 1 0 2.052440 1.157408 -1.612009 11 1 0 3.093985 1.136063 -0.189790 12 6 0 2.118145 -0.771159 -0.578367 13 1 0 2.052457 -1.157380 -1.612019 14 1 0 3.094003 -1.136031 -0.189801 15 6 0 -2.366990 -0.000009 0.324468 16 6 0 -0.597396 0.692653 -0.971428 17 6 0 -0.597395 -0.692637 -0.971442 18 1 0 -3.412537 -0.000009 -0.007866 19 1 0 -0.242682 1.421176 -1.674867 20 1 0 -0.242667 -1.421150 -1.674885 21 1 0 -2.199957 -0.000019 1.409520 22 8 0 -1.711443 -1.164667 -0.247343 23 8 0 -1.711450 1.164663 -0.247322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089268 0.000000 3 C 1.377506 2.146679 0.000000 4 H 2.151522 2.494054 1.086186 0.000000 5 C 2.399891 3.392458 1.419195 2.172280 0.000000 6 H 3.378593 4.283136 2.172280 2.493668 1.086186 7 C 2.721229 3.797092 2.399891 3.378593 1.377507 8 H 3.797095 4.862293 3.392459 4.283136 2.146679 9 C 2.544784 3.518697 2.911046 3.993856 2.507052 10 H 3.319334 4.182257 3.850869 4.934223 3.397655 11 H 3.269305 4.217409 3.479132 4.501485 2.979902 12 C 1.509591 2.209508 2.507052 3.479195 2.911046 13 H 2.172305 2.497218 3.397654 4.309783 3.850869 14 H 2.122609 2.595951 2.979903 3.820671 3.479132 15 C 3.669480 4.055164 3.286177 3.423789 3.286170 16 C 2.918072 3.642083 3.055631 3.846773 2.714931 17 C 2.178408 2.555209 2.714941 3.367972 3.055629 18 H 4.666714 4.933125 4.362851 4.416980 4.362844 19 H 3.644750 4.421471 3.879944 4.773090 3.319657 20 H 2.355743 2.393561 3.319655 3.961631 3.879934 21 H 3.685902 4.107232 2.927027 2.806649 2.927023 22 O 2.812918 2.912654 2.932437 3.134669 3.450351 23 O 3.775071 4.450781 3.450357 3.954076 2.932431 6 7 8 9 10 6 H 0.000000 7 C 2.151523 0.000000 8 H 2.494054 1.089269 0.000000 9 C 3.479195 1.509591 2.209508 0.000000 10 H 4.309785 2.172306 2.497223 1.105405 0.000000 11 H 3.820668 2.122609 2.595945 1.111941 1.762946 12 C 3.993855 2.544784 3.518698 1.542339 2.189088 13 H 4.934223 3.319335 4.182262 2.189089 2.314789 14 H 4.501483 3.269305 4.217408 2.177327 2.892645 15 C 3.423783 3.669465 4.055151 4.639630 4.961948 16 C 3.367962 2.178384 2.555188 2.744953 2.765497 17 C 3.846770 2.918057 3.642071 3.109883 3.294635 18 H 4.416973 4.666698 4.933110 5.613244 5.811959 19 H 3.961632 2.355735 2.393553 2.682959 2.311084 20 H 4.773081 3.644730 4.421456 3.403242 3.452598 21 H 2.806645 3.685892 4.107224 4.815841 5.343422 22 O 3.954071 3.775055 4.450768 4.303804 4.628300 23 O 3.134661 2.812902 2.912638 3.863952 4.003660 11 12 13 14 15 11 H 0.000000 12 C 2.177327 0.000000 13 H 2.892646 1.105405 0.000000 14 H 2.272093 1.111941 1.762946 0.000000 15 C 5.601551 4.639636 4.961956 5.601560 0.000000 16 C 3.799193 3.109888 3.294647 4.193024 2.300128 17 C 4.193020 2.744965 2.765510 3.799209 2.300127 18 H 6.607465 5.613251 5.811968 6.607474 1.097093 19 H 3.663344 3.403256 3.452618 4.458497 3.244964 20 H 4.458486 2.682960 2.311087 3.663351 3.244966 21 H 5.645733 4.815845 5.343427 5.645739 1.097833 22 O 5.328115 3.863958 4.003666 4.805876 1.453664 23 O 4.805865 4.303812 4.628313 5.328122 1.453664 16 17 18 19 20 16 C 0.000000 17 C 1.385290 0.000000 18 H 3.055037 3.055034 0.000000 19 H 1.073031 2.255844 3.853134 0.000000 20 H 2.255848 1.073031 3.853138 2.842327 0.000000 21 H 2.952442 2.952441 1.865297 3.919715 3.919714 22 O 2.283646 1.410048 2.075451 3.298738 2.064210 23 O 1.410049 2.283644 2.075451 2.064210 3.298740 21 22 23 21 H 0.000000 22 O 2.083326 0.000000 23 O 2.083327 2.329330 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): 1.9491081 1.0783952 0.9917543 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 381.9773079898 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.chk" B after Tr= 4.238886 -6.647507 0.542755 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710755065592E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-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=2.30D-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=9.16D-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=6.00D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.28D-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 0.008157571 -0.003130023 0.007029350 2 1 0.000200781 -0.000070930 0.000084041 3 6 0.000546190 -0.002544939 -0.000939031 4 1 -0.000527586 0.000159381 -0.000255756 5 6 0.000546398 0.002544677 -0.000938726 6 1 -0.000527635 -0.000159326 -0.000255826 7 6 0.008157889 0.003130648 0.007029716 8 1 0.000200658 0.000070783 0.000083979 9 6 -0.000330686 -0.000037595 0.000156797 10 1 -0.000263838 0.000026147 0.000064514 11 1 0.000121360 -0.000067410 -0.000232928 12 6 -0.000330950 0.000037198 0.000156906 13 1 -0.000263826 -0.000026009 0.000064494 14 1 0.000121294 0.000067478 -0.000232938 15 6 -0.000645122 0.000000181 0.000357726 16 6 -0.007922172 -0.002536569 -0.007692131 17 6 -0.007921209 0.002535956 -0.007692040 18 1 -0.000044911 0.000000007 0.000032302 19 1 0.000600105 0.000104750 0.000966889 20 1 0.000599984 -0.000104427 0.000967091 21 1 -0.000015667 0.000000022 0.000019940 22 8 -0.000229253 -0.000323387 0.000612771 23 8 -0.000229377 0.000323389 0.000612859 ------------------------------------------------------------------- Cartesian Forces: Max 0.008157889 RMS 0.002769343 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 = 0.000019539 at pt 24 Maximum DWI gradient std dev = 0.030199071 at pt 22 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.25778 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054089 -1.365445 0.311632 2 1 0 0.880279 -2.433352 0.187032 3 6 0 0.640590 -0.714122 1.443344 4 1 0 0.155257 -1.244395 2.257664 5 6 0 0.640581 0.714101 1.443352 6 1 0 0.155244 1.244360 2.257679 7 6 0 1.054068 1.365442 0.311645 8 1 0 0.880250 2.433349 0.187061 9 6 0 2.117763 0.771133 -0.578068 10 1 0 2.047221 1.157696 -1.611073 11 1 0 3.096814 1.134792 -0.194756 12 6 0 2.117774 -0.771112 -0.578076 13 1 0 2.047238 -1.157667 -1.611083 14 1 0 3.096832 -1.134760 -0.194767 15 6 0 -2.368022 -0.000009 0.325037 16 6 0 -0.610598 0.687565 -0.983867 17 6 0 -0.610596 -0.687549 -0.983881 18 1 0 -3.413551 -0.000009 -0.007192 19 1 0 -0.230244 1.427025 -1.660534 20 1 0 -0.230229 -1.426998 -1.660553 21 1 0 -2.200282 -0.000019 1.409945 22 8 0 -1.711846 -1.165098 -0.246584 23 8 0 -1.711853 1.165094 -0.246563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089109 0.000000 3 C 1.369663 2.142784 0.000000 4 H 2.146996 2.495354 1.086211 0.000000 5 C 2.403391 3.397389 1.428222 2.175856 0.000000 6 H 3.377292 4.282384 2.175856 2.488755 1.086211 7 C 2.730887 3.804808 2.403392 3.377292 1.369663 8 H 3.804810 4.866701 3.397390 4.282384 2.142784 9 C 2.547143 3.519299 2.911036 3.994391 2.504288 10 H 3.324056 4.182171 3.848607 4.931196 3.391891 11 H 3.268080 4.217872 3.483517 4.508620 2.982191 12 C 1.508721 2.209032 2.504288 3.480932 2.911035 13 H 2.174017 2.494470 3.391890 4.307472 3.848606 14 H 2.117180 2.597155 2.982192 3.831357 3.483516 15 C 3.684487 4.060993 3.288208 3.413280 3.288203 16 C 2.943527 3.651553 3.069454 3.850523 2.730851 17 C 2.215643 2.577125 2.730860 3.377014 3.069451 18 H 4.682507 4.939216 4.364638 4.406184 4.364632 19 H 3.651964 4.421455 3.870002 4.757874 3.301622 20 H 2.354310 2.378980 3.301620 3.941365 3.869992 21 H 3.696162 4.111750 2.929439 2.795651 2.929434 22 O 2.828806 2.918151 2.931414 3.124678 3.452707 23 O 3.790204 4.456004 3.452713 3.944983 2.931408 6 7 8 9 10 6 H 0.000000 7 C 2.146996 0.000000 8 H 2.495353 1.089110 0.000000 9 C 3.480932 1.508721 2.209033 0.000000 10 H 4.307473 2.174018 2.494473 1.105217 0.000000 11 H 3.831355 2.117181 2.597151 1.112528 1.762987 12 C 3.994390 2.547143 3.519300 1.542245 2.189146 13 H 4.931196 3.324056 4.182174 2.189146 2.315363 14 H 4.508618 3.268080 4.217871 2.176677 2.891878 15 C 3.413273 3.684473 4.060978 4.640315 4.958142 16 C 3.377004 2.215623 2.577104 2.759639 2.770995 17 C 3.850519 2.943513 3.651539 3.120317 3.295799 18 H 4.406176 4.682492 4.939200 5.613910 5.807990 19 H 3.941365 2.354303 2.378969 2.667407 2.293868 20 H 4.757865 3.651945 4.421439 3.393614 3.445267 21 H 2.795645 3.696152 4.111739 4.815847 5.339301 22 O 3.944977 3.790189 4.455989 4.304042 4.624693 23 O 3.124670 2.828791 2.918133 3.864073 3.999072 11 12 13 14 15 11 H 0.000000 12 C 2.176677 0.000000 13 H 2.891879 1.105217 0.000000 14 H 2.269553 1.112528 1.762987 0.000000 15 C 5.605568 4.640321 4.958150 5.605576 0.000000 16 C 3.816755 3.120324 3.295811 4.205780 2.296634 17 C 4.205775 2.759650 2.771006 3.816768 2.296633 18 H 6.611188 5.613917 5.807999 6.611197 1.097044 19 H 3.647358 3.393628 3.445286 4.447544 3.247925 20 H 4.447532 2.667407 2.293871 3.647364 3.247926 21 H 5.649964 4.815851 5.339306 5.649969 1.097799 22 O 5.330609 3.864079 3.999078 4.809053 1.454218 23 O 4.809042 4.304049 4.624705 5.330616 1.454218 16 17 18 19 20 16 C 0.000000 17 C 1.375114 0.000000 18 H 3.046834 3.046833 0.000000 19 H 1.072077 2.252543 3.860494 0.000000 20 H 2.252545 1.072076 3.860497 2.854023 0.000000 21 H 2.954692 2.954692 1.865556 3.917314 3.917312 22 O 2.277871 1.408691 2.076184 3.303559 2.064725 23 O 1.408693 2.277870 2.076184 2.064725 3.303561 21 22 23 21 H 0.000000 22 O 2.083283 0.000000 23 O 2.083283 2.330193 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): 1.9431981 1.0746760 0.9887002 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 381.7324991774 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.943092834314E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=7.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.09D-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=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.39D-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 0.012844414 -0.004902004 0.010915242 2 1 0.000467898 -0.000197771 0.000240869 3 6 0.000813432 -0.003501613 -0.001258134 4 1 -0.000811812 0.000217782 -0.000355469 5 6 0.000813492 0.003501638 -0.001258073 6 1 -0.000811821 -0.000217797 -0.000355468 7 6 0.012844922 0.004902154 0.010915729 8 1 0.000467869 0.000197750 0.000240854 9 6 -0.000216979 -0.000012717 0.000397518 10 1 -0.000462181 0.000024659 0.000099290 11 1 0.000251229 -0.000119140 -0.000450813 12 6 -0.000217075 0.000012728 0.000397415 13 1 -0.000462177 -0.000024657 0.000099276 14 1 0.000251206 0.000119127 -0.000450806 15 6 -0.001065231 -0.000000030 0.000590693 16 6 -0.012475697 -0.003634549 -0.012131773 17 6 -0.012475072 0.003634480 -0.012131267 18 1 -0.000083989 -0.000000004 0.000057850 19 1 0.000830417 0.000272781 0.001217807 20 1 0.000830403 -0.000272789 0.001217769 21 1 -0.000031906 0.000000009 0.000033569 22 8 -0.000650685 -0.000535006 0.000984008 23 8 -0.000650655 0.000534970 0.000983915 ------------------------------------------------------------------- Cartesian Forces: Max 0.012844922 RMS 0.004324584 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 = 0.000015873 at pt 45 Maximum DWI gradient std dev = 0.018978408 at pt 24 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51554 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067747 -1.370588 0.323303 2 1 0 0.887238 -2.436296 0.190880 3 6 0 0.641475 -0.717783 1.442008 4 1 0 0.145021 -1.241980 2.253643 5 6 0 0.641466 0.717762 1.442017 6 1 0 0.145008 1.241944 2.253659 7 6 0 1.067727 1.370585 0.323317 8 1 0 0.887209 2.436293 0.190910 9 6 0 2.117709 0.771136 -0.577568 10 1 0 2.041070 1.157887 -1.609946 11 1 0 3.100513 1.133282 -0.200989 12 6 0 2.117721 -0.771115 -0.577576 13 1 0 2.041087 -1.157858 -1.609957 14 1 0 3.100530 -1.133250 -0.201000 15 6 0 -2.369178 -0.000009 0.325673 16 6 0 -0.623961 0.683604 -0.996748 17 6 0 -0.623959 -0.683589 -0.996762 18 1 0 -3.414717 -0.000009 -0.006415 19 1 0 -0.219922 1.432195 -1.647905 20 1 0 -0.219907 -1.432168 -1.647924 21 1 0 -2.200725 -0.000018 1.410420 22 8 0 -1.712497 -1.165537 -0.245790 23 8 0 -1.712504 1.165533 -0.245769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088968 0.000000 3 C 1.363585 2.139862 0.000000 4 H 2.143403 2.496451 1.086278 0.000000 5 C 2.407165 3.402033 1.435544 2.178482 0.000000 6 H 3.376840 4.281986 2.178482 2.483924 1.086278 7 C 2.741174 3.813457 2.407165 3.376839 1.363586 8 H 3.813459 4.872589 3.402033 4.281986 2.139862 9 C 2.549700 3.520254 2.911157 3.994983 2.502172 10 H 3.328362 4.182398 3.845963 4.927645 3.386307 11 H 3.267474 4.218297 3.488946 4.516859 2.986475 12 C 1.507778 2.208492 2.502172 3.482680 2.911157 13 H 2.174888 2.491743 3.386306 4.304596 3.845963 14 H 2.112683 2.598107 2.986476 3.843453 3.488945 15 C 3.700128 4.069141 3.290203 3.403051 3.290197 16 C 2.970542 3.664418 3.084274 3.855419 2.747735 17 C 2.253089 2.601190 2.747743 3.386482 3.084271 18 H 4.698903 4.947852 4.366443 4.395690 4.366437 19 H 3.660512 4.424043 3.861603 4.744099 3.286339 20 H 2.355331 2.369651 3.286337 3.923209 3.861592 21 H 3.707182 4.118039 2.931601 2.784963 2.931597 22 O 2.845290 2.926454 2.930927 3.115026 3.454946 23 O 3.805989 4.463462 3.454951 3.936188 2.930921 6 7 8 9 10 6 H 0.000000 7 C 2.143404 0.000000 8 H 2.496450 1.088968 0.000000 9 C 3.482679 1.507778 2.208492 0.000000 10 H 4.304597 2.174889 2.491746 1.105103 0.000000 11 H 3.843450 2.112683 2.598103 1.113043 1.763005 12 C 3.994983 2.549701 3.520255 1.542251 2.189227 13 H 4.927645 3.328363 4.182401 2.189227 2.315745 14 H 4.516857 3.267474 4.218296 2.175874 2.890829 15 C 3.403044 3.700115 4.069126 4.641408 4.953547 16 C 3.386473 2.253070 2.601170 2.774911 2.775490 17 C 3.855414 2.970528 3.664404 3.131883 3.296878 18 H 4.395682 4.698889 4.947835 5.615035 5.803245 19 H 3.923209 2.355324 2.369639 2.654644 2.277887 20 H 4.744089 3.660494 4.424026 3.385950 3.438291 21 H 2.784957 3.707173 4.118028 4.816187 5.334434 22 O 3.936183 3.805975 4.463447 4.304795 4.620442 23 O 3.115017 2.845275 2.926436 3.864735 3.993790 11 12 13 14 15 11 H 0.000000 12 C 2.175874 0.000000 13 H 2.890830 1.105103 0.000000 14 H 2.266531 1.113043 1.763005 0.000000 15 C 5.610637 4.641414 4.953556 5.610644 0.000000 16 C 3.834990 3.131890 3.296891 4.219717 2.293885 17 C 4.219711 2.774921 2.775501 3.835003 2.293884 18 H 6.615923 5.615042 5.803254 6.615931 1.097012 19 H 3.634309 3.385964 3.438310 4.438518 3.250465 20 H 4.438507 2.654645 2.277890 3.634315 3.250466 21 H 5.655452 4.816191 5.334439 5.655457 1.097749 22 O 5.334008 3.864740 3.993796 4.813344 1.454735 23 O 4.813334 4.304802 4.620454 5.334014 1.454735 16 17 18 19 20 16 C 0.000000 17 C 1.367193 0.000000 18 H 3.039146 3.039145 0.000000 19 H 1.071280 2.250284 3.866836 0.000000 20 H 2.250285 1.071280 3.866839 2.864363 0.000000 21 H 2.957699 2.957699 1.865797 3.915121 3.915120 22 O 2.273361 1.407532 2.076851 3.307857 2.065163 23 O 1.407533 2.273361 2.076850 2.065163 3.307859 21 22 23 21 H 0.000000 22 O 2.083226 0.000000 23 O 2.083226 2.331069 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): 1.9365052 1.0705273 0.9853523 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 381.4398113676 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124556318336E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 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=7.39D-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=4.07D-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 0.015276239 -0.005901687 0.012421854 2 1 0.000776889 -0.000311989 0.000449855 3 6 0.000801647 -0.003333472 -0.000938690 4 1 -0.000915996 0.000235063 -0.000388823 5 6 0.000801692 0.003333484 -0.000938592 6 1 -0.000916003 -0.000235077 -0.000388823 7 6 0.015276803 0.005901852 0.012422394 8 1 0.000776863 0.000311984 0.000449844 9 6 0.000157926 0.000043126 0.000698305 10 1 -0.000623194 0.000012515 0.000129490 11 1 0.000375549 -0.000156572 -0.000649916 12 6 0.000157816 -0.000043130 0.000698211 13 1 -0.000623188 -0.000012513 0.000129475 14 1 0.000375523 0.000156566 -0.000649904 15 6 -0.001361565 -0.000000042 0.000753063 16 6 -0.014687072 -0.003235616 -0.014500108 17 6 -0.014686462 0.003235579 -0.014499560 18 1 -0.000114083 -0.000000006 0.000078237 19 1 0.000759279 0.000307558 0.001162308 20 1 0.000759258 -0.000307559 0.001162279 21 1 -0.000048388 0.000000008 0.000044264 22 8 -0.001159776 -0.000630010 0.001177475 23 8 -0.001159756 0.000629938 0.001177362 ------------------------------------------------------------------- Cartesian Forces: Max 0.015276803 RMS 0.005054463 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 = 0.000010551 at pt 45 Maximum DWI gradient std dev = 0.010365277 at pt 47 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.77332 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081686 -1.375901 0.334618 2 1 0 0.896836 -2.440014 0.196648 3 6 0 0.642202 -0.720675 1.441212 4 1 0 0.135217 -1.239688 2.249796 5 6 0 0.642194 0.720654 1.441220 6 1 0 0.135204 1.239652 2.249811 7 6 0 1.081666 1.375897 0.334633 8 1 0 0.896806 2.440012 0.196677 9 6 0 2.118045 0.771189 -0.576844 10 1 0 2.033942 1.157915 -1.608616 11 1 0 3.105107 1.131621 -0.208584 12 6 0 2.118057 -0.771169 -0.576851 13 1 0 2.033959 -1.157886 -1.608627 14 1 0 3.105124 -1.131589 -0.208595 15 6 0 -2.370455 -0.000009 0.326374 16 6 0 -0.637417 0.680689 -1.009969 17 6 0 -0.637415 -0.680673 -1.009982 18 1 0 -3.416053 -0.000009 -0.005499 19 1 0 -0.212248 1.436600 -1.637641 20 1 0 -0.212234 -1.436572 -1.637660 21 1 0 -2.201288 -0.000018 1.410947 22 8 0 -1.713429 -1.165969 -0.244988 23 8 0 -1.713436 1.165965 -0.244967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088827 0.000000 3 C 1.359050 2.137734 0.000000 4 H 2.140622 2.497251 1.086378 0.000000 5 C 2.411070 3.406410 1.441328 2.180312 0.000000 6 H 3.377115 4.281998 2.180312 2.479340 1.086378 7 C 2.751798 3.822876 2.411070 3.377115 1.359050 8 H 3.822878 4.880026 3.406410 4.281998 2.137734 9 C 2.552411 3.521572 2.911412 3.995638 2.500655 10 H 3.332142 4.182952 3.842849 4.923515 3.380778 11 H 3.267563 4.218679 3.495529 4.526255 2.992773 12 C 1.506832 2.207878 2.500655 3.484407 2.911412 13 H 2.174984 2.489160 3.380777 4.301085 3.842849 14 H 2.109282 2.598602 2.992774 3.856905 3.495528 15 C 3.716238 4.079908 3.292162 3.393339 3.292156 16 C 2.998798 3.680848 3.099925 3.861461 2.765381 17 C 2.290545 2.627768 2.765388 3.396411 3.099921 18 H 4.715762 4.959386 4.368269 4.385736 4.368263 19 H 3.670726 4.429765 3.855289 4.732379 3.274452 20 H 2.359617 2.366774 3.274450 3.907915 3.855279 21 H 3.718796 4.126315 2.933547 2.774834 2.933542 22 O 2.862286 2.937978 2.930965 3.105941 3.457109 23 O 3.822264 4.473436 3.457114 3.927916 2.930959 6 7 8 9 10 6 H 0.000000 7 C 2.140622 0.000000 8 H 2.497250 1.088827 0.000000 9 C 3.484407 1.506832 2.207879 0.000000 10 H 4.301086 2.174985 2.489163 1.105072 0.000000 11 H 3.856903 2.109282 2.598599 1.113471 1.763001 12 C 3.995638 2.552411 3.521573 1.542358 2.189287 13 H 4.923515 3.332143 4.182954 2.189287 2.315801 14 H 4.526253 3.267563 4.218678 2.174970 2.889519 15 C 3.393332 3.716225 4.079892 4.642972 4.948099 16 C 3.396403 2.290528 2.627748 2.790764 2.778900 17 C 3.861456 2.998784 3.680833 3.144530 3.297713 18 H 4.385729 4.715749 4.959368 5.616710 5.797691 19 H 3.907915 2.359610 2.366762 2.645435 2.263598 20 H 4.732370 3.670708 4.429748 3.380790 3.431838 21 H 2.774828 3.718787 4.126304 4.816919 5.328765 22 O 3.927910 3.822250 4.473420 4.306147 4.615485 23 O 3.105933 2.862272 2.937960 3.866036 3.987787 11 12 13 14 15 11 H 0.000000 12 C 2.174970 0.000000 13 H 2.889519 1.105072 0.000000 14 H 2.263210 1.113471 1.763001 0.000000 15 C 5.616809 4.642978 4.948108 5.616817 0.000000 16 C 3.853835 3.144538 3.297726 4.234757 2.291851 17 C 4.234751 2.790773 2.778911 3.853847 2.291851 18 H 6.621734 5.616716 5.797701 6.621742 1.097003 19 H 3.624922 3.380804 3.431857 4.432011 3.252546 20 H 4.432000 2.645436 2.263601 3.624928 3.252547 21 H 5.662271 4.816923 5.328770 5.662276 1.097687 22 O 5.338401 3.866042 3.987793 4.818812 1.455198 23 O 4.818802 4.306154 4.615497 5.338407 1.455197 16 17 18 19 20 16 C 0.000000 17 C 1.361362 0.000000 18 H 3.032017 3.032017 0.000000 19 H 1.070581 2.248903 3.871964 0.000000 20 H 2.248904 1.070580 3.871966 2.873172 0.000000 21 H 2.961399 2.961399 1.866005 3.913316 3.913314 22 O 2.270053 1.406604 2.077438 3.311554 2.065514 23 O 1.406605 2.270053 2.077437 2.065514 3.311555 21 22 23 21 H 0.000000 22 O 2.083162 0.000000 23 O 2.083163 2.331933 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): 1.9291661 1.0659561 0.9817246 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 381.1006088814 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157694785322E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=6.98D-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=6.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016170113 -0.006190018 0.012699467 2 1 0.001065598 -0.000401134 0.000656817 3 6 0.000712170 -0.002770516 -0.000529236 4 1 -0.000907771 0.000226994 -0.000383624 5 6 0.000712216 0.002770518 -0.000529132 6 1 -0.000907777 -0.000227009 -0.000383621 7 6 0.016170670 0.006190191 0.012700001 8 1 0.001065583 0.000401129 0.000656814 9 6 0.000636153 0.000098686 0.000976320 10 1 -0.000739611 -0.000006761 0.000155858 11 1 0.000469038 -0.000171408 -0.000806876 12 6 0.000636032 -0.000098688 0.000976223 13 1 -0.000739602 0.000006761 0.000155843 14 1 0.000469009 0.000171404 -0.000806859 15 6 -0.001549106 -0.000000057 0.000850226 16 6 -0.015438091 -0.002474260 -0.015415570 17 6 -0.015437528 0.002474262 -0.015415035 18 1 -0.000136498 -0.000000007 0.000096768 19 1 0.000543489 0.000282155 0.000936959 20 1 0.000543467 -0.000282154 0.000936933 21 1 -0.000060549 0.000000008 0.000051276 22 8 -0.001638512 -0.000633771 0.001210294 23 8 -0.001638491 0.000633674 0.001210155 ------------------------------------------------------------------- Cartesian Forces: Max 0.016170670 RMS 0.005287658 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 = 0.000006426 at pt 34 Maximum DWI gradient std dev = 0.007219831 at pt 47 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03110 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095765 -1.381186 0.345650 2 1 0 0.909069 -2.444407 0.204349 3 6 0 0.642817 -0.722937 1.440808 4 1 0 0.126021 -1.237561 2.246149 5 6 0 0.642809 0.722916 1.440816 6 1 0 0.126008 1.237524 2.246164 7 6 0 1.095746 1.381183 0.345665 8 1 0 0.909039 2.444404 0.204379 9 6 0 2.118794 0.771282 -0.575905 10 1 0 2.025907 1.157747 -1.607064 11 1 0 3.110461 1.129952 -0.217436 12 6 0 2.118806 -0.771262 -0.575913 13 1 0 2.025925 -1.157718 -1.607075 14 1 0 3.110478 -1.129920 -0.217447 15 6 0 -2.371845 -0.000009 0.327130 16 6 0 -0.650908 0.678577 -1.023378 17 6 0 -0.650904 -0.678562 -1.023390 18 1 0 -3.417564 -0.000009 -0.004409 19 1 0 -0.207362 1.440230 -1.630015 20 1 0 -0.207348 -1.440202 -1.630034 21 1 0 -2.201937 -0.000018 1.411516 22 8 0 -1.714636 -1.166373 -0.244218 23 8 0 -1.714643 1.166369 -0.244198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088696 0.000000 3 C 1.355663 2.136160 0.000000 4 H 2.138440 2.497716 1.086504 0.000000 5 C 2.414913 3.410525 1.445853 2.181536 0.000000 6 H 3.377873 4.282384 2.181536 2.475085 1.086504 7 C 2.762369 3.832748 2.414913 3.377873 1.355664 8 H 3.832749 4.888811 3.410525 4.282383 2.136160 9 C 2.555186 3.523193 2.911757 3.996322 2.499608 10 H 3.335332 4.183785 3.839197 4.918772 3.375147 11 H 3.268315 4.219013 3.503175 4.536657 3.000798 12 C 1.505954 2.207190 2.499607 3.486066 2.911757 13 H 2.174459 2.486804 3.375146 4.296900 3.839197 14 H 2.106960 2.598459 3.000798 3.871417 3.503174 15 C 3.732601 4.093232 3.294099 3.384302 3.294094 16 C 3.027826 3.700523 3.116116 3.868463 2.783509 17 C 2.327833 2.656891 2.783515 3.406755 3.116111 18 H 4.732898 4.973772 4.370122 4.376475 4.370117 19 H 3.682632 4.438661 3.851240 4.722960 3.266088 20 H 2.367470 2.370606 3.266087 3.895766 3.851230 21 H 3.730755 4.136501 2.935319 2.765413 2.935315 22 O 2.879660 2.952695 2.931473 3.097581 3.459234 23 O 3.838795 4.485839 3.459240 3.920299 2.931467 6 7 8 9 10 6 H 0.000000 7 C 2.138440 0.000000 8 H 2.497716 1.088696 0.000000 9 C 3.486066 1.505955 2.207190 0.000000 10 H 4.296900 2.174460 2.486807 1.105112 0.000000 11 H 3.871416 2.106960 2.598456 1.113799 1.762979 12 C 3.996321 2.555186 3.523194 1.542544 2.189287 13 H 4.918773 3.335333 4.183788 2.189287 2.315465 14 H 4.536655 3.268315 4.219012 2.174052 2.888036 15 C 3.384294 3.732589 4.093216 4.645019 4.941835 16 C 3.406747 2.327817 2.656871 2.807147 2.781301 17 C 3.868458 3.027812 3.700507 3.158088 3.298185 18 H 4.376467 4.732885 4.973755 5.618964 5.791397 19 H 3.895765 2.367464 2.370594 2.640008 2.251181 20 H 4.722950 3.682615 4.438644 3.378282 3.425974 21 H 2.765407 3.730746 4.136490 4.818036 5.322304 22 O 3.920293 3.838782 4.485824 4.308098 4.609832 23 O 3.097573 2.879647 2.952676 3.867992 3.981105 11 12 13 14 15 11 H 0.000000 12 C 2.174052 0.000000 13 H 2.888036 1.105112 0.000000 14 H 2.259873 1.113799 1.762979 0.000000 15 C 5.623970 4.645025 4.941843 5.623977 0.000000 16 C 3.873135 3.158096 3.298199 4.250671 2.290409 17 C 4.250665 2.807156 2.781311 3.873146 2.290409 18 H 6.628522 5.618971 5.791407 6.628530 1.097017 19 H 3.619337 3.378296 3.425993 4.428214 3.254180 20 H 4.428203 2.640009 2.251184 3.619343 3.254181 21 H 5.670264 4.818040 5.322309 5.670269 1.097616 22 O 5.343724 3.867998 3.981111 4.825325 1.455599 23 O 4.825315 4.308106 4.609844 5.343730 1.455599 16 17 18 19 20 16 C 0.000000 17 C 1.357139 0.000000 18 H 3.025420 3.025419 0.000000 19 H 1.069979 2.248111 3.875858 0.000000 20 H 2.248111 1.069979 3.875861 2.880432 0.000000 21 H 2.965619 2.965619 1.866170 3.911976 3.911974 22 O 2.267697 1.405914 2.077950 3.314617 2.065765 23 O 1.405914 2.267697 2.077950 2.065765 3.314618 21 22 23 21 H 0.000000 22 O 2.083099 0.000000 23 O 2.083099 2.332742 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): 1.9214388 1.0610190 0.9778705 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 380.7238951997 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191355524628E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 0.016118069 -0.005980489 0.012352027 2 1 0.001303639 -0.000457324 0.000833596 3 6 0.000619833 -0.002158517 -0.000197081 4 1 -0.000835536 0.000205162 -0.000356919 5 6 0.000619882 0.002158513 -0.000196970 6 1 -0.000835541 -0.000205177 -0.000356918 7 6 0.016118597 0.005980651 0.012352530 8 1 0.001303631 0.000457326 0.000833599 9 6 0.001111278 0.000137234 0.001197758 10 1 -0.000813626 -0.000028347 0.000178819 11 1 0.000525423 -0.000164374 -0.000913914 12 6 0.001111149 -0.000137236 0.001197663 13 1 -0.000813617 0.000028346 0.000178803 14 1 0.000525395 0.000164372 -0.000913895 15 6 -0.001653779 -0.000000053 0.000899520 16 6 -0.015342289 -0.001757603 -0.015393297 17 6 -0.015341808 0.001757635 -0.015392801 18 1 -0.000152446 -0.000000008 0.000114503 19 1 0.000283133 0.000231948 0.000647811 20 1 0.000283116 -0.000231950 0.000647789 21 1 -0.000066065 0.000000007 0.000054908 22 8 -0.002034216 -0.000570973 0.001116306 23 8 -0.002034219 0.000570858 0.001116160 ------------------------------------------------------------------- Cartesian Forces: Max 0.016118597 RMS 0.005232818 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 = 0.000003882 at pt 34 Maximum DWI gradient std dev = 0.005229601 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.28890 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109890 -1.386288 0.356454 2 1 0 0.923820 -2.449335 0.213901 3 6 0 0.643361 -0.724701 1.440678 4 1 0 0.117567 -1.235628 2.242734 5 6 0 0.643353 0.724680 1.440686 6 1 0 0.117554 1.235591 2.242749 7 6 0 1.109871 1.386285 0.356469 8 1 0 0.923790 2.449332 0.213930 9 6 0 2.119959 0.771401 -0.574771 10 1 0 2.017072 1.157368 -1.605274 11 1 0 3.116410 1.128415 -0.227379 12 6 0 2.119970 -0.771380 -0.574779 13 1 0 2.017089 -1.157339 -1.605286 14 1 0 3.116426 -1.128383 -0.227389 15 6 0 -2.373337 -0.000009 0.327937 16 6 0 -0.664401 0.677058 -1.036838 17 6 0 -0.664398 -0.677042 -1.036850 18 1 0 -3.419250 -0.000009 -0.003104 19 1 0 -0.205221 1.443128 -1.625105 20 1 0 -0.205208 -1.443100 -1.625124 21 1 0 -2.202623 -0.000018 1.412120 22 8 0 -1.716107 -1.166730 -0.243524 23 8 0 -1.716114 1.166726 -0.243503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088582 0.000000 3 C 1.353103 2.134947 0.000000 4 H 2.136692 2.497857 1.086646 0.000000 5 C 2.418553 3.414386 1.449381 2.182324 0.000000 6 H 3.378918 4.283103 2.182324 2.471219 1.086646 7 C 2.772573 3.842775 2.418553 3.378918 1.353103 8 H 3.842776 4.898667 3.414386 4.283103 2.134947 9 C 2.557937 3.525037 2.912163 3.997008 2.498923 10 H 3.337895 4.184842 3.834982 4.913422 3.369302 11 H 3.269666 4.219297 3.511755 4.547880 3.010225 12 C 1.505181 2.206427 2.498923 3.487624 2.912163 13 H 2.173442 2.484739 3.369302 4.292035 3.834982 14 H 2.105605 2.597531 3.010225 3.886665 3.511753 15 C 3.749060 4.108947 3.296034 3.376063 3.296028 16 C 3.057249 3.723053 3.132612 3.876265 2.801895 17 C 2.364831 2.688463 2.801901 3.417478 3.132607 18 H 4.750174 4.990846 4.372012 4.368021 4.372007 19 H 3.696172 4.450611 3.849493 4.715941 3.261184 20 H 2.378942 2.381013 3.261182 3.886844 3.849483 21 H 3.742849 4.148437 2.936938 2.756797 2.936934 22 O 2.897316 2.970442 2.932408 3.090078 3.461365 23 O 3.855403 4.500485 3.461370 3.913447 2.932402 6 7 8 9 10 6 H 0.000000 7 C 2.136692 0.000000 8 H 2.497857 1.088583 0.000000 9 C 3.487624 1.505181 2.206428 0.000000 10 H 4.292036 2.173443 2.484741 1.105212 0.000000 11 H 3.886664 2.105605 2.597528 1.114026 1.762946 12 C 3.997007 2.557937 3.525038 1.542781 2.189196 13 H 4.913422 3.337896 4.184844 2.189196 2.314707 14 H 4.547878 3.269665 4.219296 2.173201 2.886487 15 C 3.376056 3.749048 4.108931 4.647544 4.934827 16 C 3.417471 2.364815 2.688444 2.824017 2.782825 17 C 3.876260 3.057235 3.723038 3.172404 3.298249 18 H 4.368014 4.750162 4.990829 5.621807 5.784467 19 H 3.886843 2.378936 2.381001 2.638348 2.240678 20 H 4.715931 3.696156 4.450594 3.378411 3.420724 21 H 2.756791 3.742840 4.148426 4.819496 5.315076 22 O 3.913440 3.855390 4.500470 4.310624 4.603523 23 O 3.090070 2.897303 2.970424 3.870592 3.973812 11 12 13 14 15 11 H 0.000000 12 C 2.173201 0.000000 13 H 2.886487 1.105212 0.000000 14 H 2.256799 1.114026 1.762946 0.000000 15 C 5.631966 4.647550 4.934835 5.631972 0.000000 16 C 3.892747 3.172412 3.298262 4.267257 2.289431 17 C 4.267250 2.824025 2.782835 3.892758 2.289431 18 H 6.636150 5.621813 5.784477 6.636157 1.097051 19 H 3.617446 3.378424 3.420743 4.427146 3.255417 20 H 4.427135 2.638349 2.240682 3.617452 3.255418 21 H 5.679210 4.819500 5.315082 5.679215 1.097541 22 O 5.349876 3.870597 3.973819 4.832712 1.455939 23 O 4.832703 4.310632 4.603535 5.349881 1.455938 16 17 18 19 20 16 C 0.000000 17 C 1.354100 0.000000 18 H 3.019307 3.019307 0.000000 19 H 1.069470 2.247667 3.878596 0.000000 20 H 2.247667 1.069470 3.878599 2.886228 0.000000 21 H 2.970177 2.970178 1.866290 3.911140 3.911139 22 O 2.266051 1.405438 2.078397 3.317062 2.065918 23 O 1.405438 2.266052 2.078397 2.065918 3.317063 21 22 23 21 H 0.000000 22 O 2.083044 0.000000 23 O 2.083044 2.333457 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): 1.9135406 1.0557700 0.9738380 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 380.3183736561 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224213994198E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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 0.015518698 -0.005467262 0.011693527 2 1 0.001478116 -0.000481011 0.000966715 3 6 0.000549871 -0.001628706 0.000029172 4 1 -0.000731709 0.000176793 -0.000318819 5 6 0.000549927 0.001628696 0.000029276 6 1 -0.000731713 -0.000176806 -0.000318816 7 6 0.015519173 0.005467411 0.011693978 8 1 0.001478117 0.000481013 0.000966724 9 6 0.001524943 0.000153844 0.001351615 10 1 -0.000849572 -0.000048592 0.000198473 11 1 0.000547370 -0.000141475 -0.000972247 12 6 0.001524810 -0.000153842 0.001351520 13 1 -0.000849564 0.000048590 0.000198457 14 1 0.000547344 0.000141474 -0.000972228 15 6 -0.001696929 -0.000000052 0.000915927 16 6 -0.014777016 -0.001205539 -0.014791198 17 6 -0.014776618 0.001205589 -0.014790770 18 1 -0.000163108 -0.000000008 0.000131761 19 1 0.000035663 0.000177822 0.000359617 20 1 0.000035648 -0.000177822 0.000359599 21 1 -0.000063987 0.000000006 0.000055744 22 8 -0.002334722 -0.000467773 0.000931067 23 8 -0.002334741 0.000467650 0.000930907 ------------------------------------------------------------------- Cartesian Forces: Max 0.015519173 RMS 0.005015386 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 = 0.000002341 at pt 34 Maximum DWI gradient std dev = 0.003920954 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.54672 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124002 -1.391091 0.367068 2 1 0 0.940886 -2.454639 0.225144 3 6 0 0.643869 -0.726078 1.440737 4 1 0 0.109944 -1.233910 2.239581 5 6 0 0.643860 0.726057 1.440746 6 1 0 0.109931 1.233873 2.239597 7 6 0 1.123984 1.391088 0.367083 8 1 0 0.940857 2.454636 0.225173 9 6 0 2.121527 0.771530 -0.573465 10 1 0 2.007570 1.156782 -1.603230 11 1 0 3.122784 1.127118 -0.238212 12 6 0 2.121538 -0.771509 -0.573472 13 1 0 2.007588 -1.156753 -1.603241 14 1 0 3.122800 -1.127086 -0.238222 15 6 0 -2.374923 -0.000009 0.328790 16 6 0 -0.677886 0.675960 -1.050239 17 6 0 -0.677881 -0.675945 -1.050251 18 1 0 -3.421111 -0.000009 -0.001544 19 1 0 -0.205648 1.445374 -1.622823 20 1 0 -0.205635 -1.445346 -1.622843 21 1 0 -2.203280 -0.000018 1.412747 22 8 0 -1.717832 -1.167026 -0.242947 23 8 0 -1.717839 1.167022 -0.242926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088489 0.000000 3 C 1.351124 2.133966 0.000000 4 H 2.135258 2.497720 1.086794 0.000000 5 C 2.421907 3.418002 1.452135 2.182814 0.000000 6 H 3.380110 4.284114 2.182814 2.467783 1.086794 7 C 2.782179 3.852699 2.421907 3.380110 1.351124 8 H 3.852700 4.909275 3.418002 4.284114 2.133966 9 C 2.560583 3.527017 2.912612 3.997685 2.498522 10 H 3.339824 4.186063 3.830219 4.907503 3.363185 11 H 3.271524 4.219521 3.521111 4.559728 3.020730 12 C 1.504519 2.205596 2.498522 3.489068 2.912612 13 H 2.172039 2.483013 3.363185 4.286524 3.830219 14 H 2.105058 2.595737 3.020730 3.902335 3.521110 15 C 3.765508 4.126808 3.297985 3.368709 3.297980 16 C 3.086788 3.748023 3.149239 3.884739 2.820377 17 C 2.401460 2.722277 2.820382 3.428555 3.149234 18 H 4.767498 5.010351 4.373947 4.360448 4.373942 19 H 3.711222 4.465380 3.849971 4.711298 3.259530 20 H 2.393872 2.397548 3.259528 3.881058 3.849962 21 H 3.754908 4.161892 2.938401 2.749027 2.938396 22 O 2.915192 2.990960 2.933745 3.083534 3.463549 23 O 3.871963 4.517116 3.463555 3.907443 2.933739 6 7 8 9 10 6 H 0.000000 7 C 2.135258 0.000000 8 H 2.497719 1.088489 0.000000 9 C 3.489068 1.504519 2.205596 0.000000 10 H 4.286525 2.172040 2.483015 1.105360 0.000000 11 H 3.902335 2.105057 2.595735 1.114161 1.762911 12 C 3.997684 2.560583 3.527018 1.543038 2.188994 13 H 4.907504 3.339825 4.186066 2.188994 2.313534 14 H 4.559726 3.271523 4.219520 2.172482 2.884968 15 C 3.368701 3.765497 4.126792 4.650527 4.927181 16 C 3.428548 2.401446 2.722258 2.841330 2.783642 17 C 3.884733 3.086775 3.748007 3.187349 3.297927 18 H 4.360440 4.767486 5.010334 5.625230 5.777036 19 H 3.881058 2.393866 2.397535 2.640258 2.232040 20 H 4.711288 3.711206 4.465363 3.381037 3.416098 21 H 2.749020 3.754899 4.161881 4.821232 5.307123 22 O 3.907436 3.871951 4.517101 4.313690 4.596637 23 O 3.083526 2.915180 2.990942 3.873810 3.966006 11 12 13 14 15 11 H 0.000000 12 C 2.172482 0.000000 13 H 2.884967 1.105360 0.000000 14 H 2.254205 1.114161 1.762912 0.000000 15 C 5.640629 4.650533 4.927190 5.640635 0.000000 16 C 3.912547 3.187357 3.297941 4.284339 2.288797 17 C 4.284332 2.841338 2.783652 3.912557 2.288797 18 H 6.644471 5.625236 5.777046 6.644479 1.097101 19 H 3.618964 3.381050 3.416117 4.428684 3.256329 20 H 4.428673 2.640259 2.232045 3.618970 3.256330 21 H 5.688854 4.821236 5.307129 5.688858 1.097463 22 O 5.356742 3.873815 3.966013 4.840799 1.456221 23 O 4.840790 4.313697 4.596650 5.356747 1.456221 16 17 18 19 20 16 C 0.000000 17 C 1.351905 0.000000 18 H 3.013633 3.013633 0.000000 19 H 1.069045 2.247406 3.880320 0.000000 20 H 2.247407 1.069045 3.880322 2.890719 0.000000 21 H 2.974907 2.974907 1.866369 3.910802 3.910801 22 O 2.264908 1.405133 2.078789 3.318944 2.065990 23 O 1.405133 2.264909 2.078789 2.065990 3.318945 21 22 23 21 H 0.000000 22 O 2.083000 0.000000 23 O 2.083000 2.334048 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): 1.9056404 1.0502572 0.9696657 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 379.8916431545 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255544080201E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=1.90D-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 0.014627610 -0.004802196 0.010886991 2 1 0.001587653 -0.000476281 0.001053032 3 6 0.000506594 -0.001209534 0.000170999 4 1 -0.000617295 0.000146465 -0.000275824 5 6 0.000506657 0.001209522 0.000171097 6 1 -0.000617297 -0.000146476 -0.000275821 7 6 0.014628029 0.004802325 0.010887390 8 1 0.001587661 0.000476287 0.001053044 9 6 0.001852526 0.000150890 0.001439795 10 1 -0.000852925 -0.000065104 0.000214638 11 1 0.000542138 -0.000110490 -0.000988312 12 6 0.001852394 -0.000150887 0.001439703 13 1 -0.000852917 0.000065101 0.000214623 14 1 0.000542114 0.000110489 -0.000988294 15 6 -0.001694631 -0.000000048 0.000910682 16 6 -0.013964522 -0.000814619 -0.013853982 17 6 -0.013964199 0.000814682 -0.013853618 18 1 -0.000169546 -0.000000009 0.000148604 19 1 -0.000172106 0.000129862 0.000107225 20 1 -0.000172119 -0.000129863 0.000107210 21 1 -0.000054638 0.000000006 0.000054426 22 8 -0.002550572 -0.000348797 0.000688279 23 8 -0.002550609 0.000348675 0.000688113 ------------------------------------------------------------------- Cartesian Forces: Max 0.014628029 RMS 0.004711595 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 = 0.000001394 at pt 34 Maximum DWI gradient std dev = 0.003065422 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80455 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138072 -1.395520 0.377515 2 1 0 0.960004 -2.460153 0.237874 3 6 0 0.644371 -0.727157 1.440931 4 1 0 0.103193 -1.232419 2.236715 5 6 0 0.644362 0.727136 1.440940 6 1 0 0.103180 1.232383 2.236731 7 6 0 1.138054 1.395518 0.377531 8 1 0 0.959975 2.460151 0.237904 9 6 0 2.123477 0.771654 -0.572011 10 1 0 1.997558 1.156007 -1.600919 11 1 0 3.129436 1.126125 -0.249727 12 6 0 2.123488 -0.771633 -0.572018 13 1 0 1.997576 -1.155978 -1.600931 14 1 0 3.129452 -1.126093 -0.249736 15 6 0 -2.376595 -0.000009 0.329688 16 6 0 -0.691358 0.675162 -1.063493 17 6 0 -0.691354 -0.675146 -1.063504 18 1 0 -3.423150 -0.000009 0.000315 19 1 0 -0.208392 1.447068 -1.622964 20 1 0 -0.208378 -1.447041 -1.622984 21 1 0 -2.203831 -0.000018 1.413387 22 8 0 -1.719806 -1.167252 -0.242526 23 8 0 -1.719813 1.167248 -0.242505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088417 0.000000 3 C 1.349558 2.133132 0.000000 4 H 2.134058 2.497363 1.086939 0.000000 5 C 2.424931 3.421375 1.454292 2.183112 0.000000 6 H 3.381355 4.285371 2.183112 2.464802 1.086939 7 C 2.791038 3.862306 2.424931 3.381355 1.349558 8 H 3.862306 4.920304 3.421375 4.285370 2.133132 9 C 2.563058 3.529046 2.913095 3.998350 2.498346 10 H 3.341139 4.187397 3.824954 4.901085 3.356781 11 H 3.273784 4.219666 3.531080 4.572010 3.032019 12 C 1.503959 2.204704 2.498346 3.490401 2.913095 13 H 2.170339 2.481659 3.356780 4.280427 3.824955 14 H 2.105143 2.593064 3.032018 3.918162 3.531078 15 C 3.781881 4.146521 3.299976 3.362281 3.299970 16 C 3.116254 3.775017 3.165882 3.893784 2.838844 17 C 2.437678 2.758047 2.838849 3.439957 3.165876 18 H 4.784817 5.031976 4.375939 4.353781 4.375933 19 H 3.727625 4.482661 3.852520 4.708913 3.260829 20 H 2.411966 2.419568 3.260827 3.878198 3.852511 21 H 3.766799 4.176596 2.939684 2.742087 2.939680 22 O 2.933261 3.013928 2.935480 3.078020 3.465841 23 O 3.888407 4.535441 3.465846 3.902344 2.935475 6 7 8 9 10 6 H 0.000000 7 C 2.134058 0.000000 8 H 2.497363 1.088417 0.000000 9 C 3.490401 1.503959 2.204704 0.000000 10 H 4.280427 2.170340 2.481661 1.105547 0.000000 11 H 3.918162 2.105143 2.593062 1.114213 1.762885 12 C 3.998350 2.563058 3.529046 1.543288 2.188674 13 H 4.901086 3.341140 4.187400 2.188674 2.311985 14 H 4.572007 3.273783 4.219665 2.171933 2.883550 15 C 3.362274 3.781870 4.146506 4.653942 4.919027 16 C 3.439951 2.437665 2.758028 2.859050 2.783938 17 C 3.893777 3.116242 3.775001 3.202822 3.297300 18 H 4.353773 4.784806 5.031959 5.629218 5.769263 19 H 3.878197 2.411960 2.419555 2.645430 2.225178 20 H 4.708904 3.727610 4.482644 3.385956 3.412111 21 H 2.742081 3.766791 4.176585 4.823161 5.298500 22 O 3.902337 3.888396 4.535426 4.317261 4.589287 23 O 3.078012 2.933250 3.013910 3.877621 3.957810 11 12 13 14 15 11 H 0.000000 12 C 2.171933 0.000000 13 H 2.883549 1.105547 0.000000 14 H 2.252219 1.114213 1.762885 0.000000 15 C 5.649804 4.653947 4.919036 5.649810 0.000000 16 C 3.932437 3.202831 3.297314 4.301780 2.288412 17 C 4.301773 2.859057 2.783948 3.932446 2.288412 18 H 6.653351 5.629224 5.769273 6.653358 1.097161 19 H 3.623518 3.385969 3.412129 4.432619 3.256991 20 H 4.432609 2.645431 2.225182 3.623524 3.256991 21 H 5.698938 4.823165 5.298507 5.698942 1.097384 22 O 5.364213 3.877627 3.957817 4.849438 1.456453 23 O 4.849429 4.317268 4.589300 5.364218 1.456453 16 17 18 19 20 16 C 0.000000 17 C 1.350307 0.000000 18 H 3.008359 3.008360 0.000000 19 H 1.068693 2.247230 3.881204 0.000000 20 H 2.247230 1.068693 3.881206 2.894109 0.000000 21 H 2.979660 2.979660 1.866416 3.910916 3.910915 22 O 2.264107 1.404951 2.079136 3.320340 2.066001 23 O 1.404951 2.264107 2.079136 2.066001 3.320340 21 22 23 21 H 0.000000 22 O 2.082970 0.000000 23 O 2.082970 2.334500 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): 1.8978589 1.0445189 0.9653814 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 379.4497659302 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284966927869E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 0.013601611 -0.004090604 0.010022579 2 1 0.001637384 -0.000449106 0.001095596 3 6 0.000488734 -0.000891711 0.000256737 4 1 -0.000505224 0.000117107 -0.000232364 5 6 0.000488802 0.000891699 0.000256825 6 1 -0.000505224 -0.000117117 -0.000232360 7 6 0.013601978 0.004090713 0.010022922 8 1 0.001637395 0.000449113 0.001095612 9 6 0.002090361 0.000134178 0.001470913 10 1 -0.000829706 -0.000076658 0.000227119 11 1 0.000518052 -0.000078325 -0.000970688 12 6 0.002090235 -0.000134172 0.001470825 13 1 -0.000829699 0.000076654 0.000227104 14 1 0.000518031 0.000078324 -0.000970673 15 6 -0.001658616 -0.000000043 0.000891538 16 6 -0.013033625 -0.000548233 -0.012746143 17 6 -0.013033372 0.000548299 -0.012745845 18 1 -0.000172620 -0.000000009 0.000165006 19 1 -0.000332067 0.000091641 -0.000094673 20 1 -0.000332077 -0.000091641 -0.000094684 21 1 -0.000039149 0.000000005 0.000051494 22 8 -0.002700574 -0.000233512 0.000416664 23 8 -0.002700628 0.000233396 0.000416497 ------------------------------------------------------------------- Cartesian Forces: Max 0.013601978 RMS 0.004368208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000799 at pt 34 Maximum DWI gradient std dev = 0.002547970 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06238 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152091 -1.399533 0.387811 2 1 0 0.980878 -2.465717 0.251865 3 6 0 0.644898 -0.728005 1.441228 4 1 0 0.097316 -1.231158 2.234148 5 6 0 0.644890 0.727984 1.441237 6 1 0 0.097303 1.231121 2.234164 7 6 0 1.152073 1.399531 0.387827 8 1 0 0.980849 2.465715 0.251895 9 6 0 2.125785 0.771764 -0.570434 10 1 0 1.987199 1.155076 -1.598334 11 1 0 3.136249 1.125455 -0.261724 12 6 0 2.125796 -0.771744 -0.570442 13 1 0 1.987217 -1.155046 -1.598346 14 1 0 3.136264 -1.125423 -0.261734 15 6 0 -2.378343 -0.000009 0.330630 16 6 0 -0.704823 0.674573 -1.076538 17 6 0 -0.704818 -0.674558 -1.076549 18 1 0 -3.425366 -0.000010 0.002524 19 1 0 -0.213176 1.448318 -1.625256 20 1 0 -0.213162 -1.448290 -1.625276 21 1 0 -2.204197 -0.000018 1.414029 22 8 0 -1.722032 -1.167408 -0.242295 23 8 0 -1.722039 1.167404 -0.242275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088367 0.000000 3 C 1.348288 2.132396 0.000000 4 H 2.133039 2.496851 1.087074 0.000000 5 C 2.427610 3.424503 1.455989 2.183296 0.000000 6 H 3.382593 4.286820 2.183296 2.462280 1.087074 7 C 2.799064 3.871425 2.427610 3.382593 1.348288 8 H 3.871426 4.931432 3.424503 4.286820 2.132396 9 C 2.565316 3.531044 2.913609 3.999008 2.498357 10 H 3.341887 4.188801 3.819255 4.894251 3.350104 11 H 3.276332 4.219706 3.541496 4.584552 3.043835 12 C 1.503486 2.203763 2.498357 3.491635 2.913609 13 H 2.168417 2.480696 3.350104 4.273819 3.819255 14 H 2.105705 2.589568 3.043834 3.933931 3.541494 15 C 3.798144 4.167768 3.302029 3.356784 3.302024 16 C 3.145531 3.803639 3.182471 3.903317 2.857231 17 C 2.473470 2.795444 2.857236 3.451658 3.182465 18 H 4.802106 5.055380 4.378001 4.348007 4.377996 19 H 3.745217 4.502113 3.856942 4.708609 3.264742 20 H 2.432861 2.446334 3.264740 3.877976 3.856933 21 H 3.778416 4.192255 2.940756 2.735921 2.940752 22 O 2.951524 3.039000 2.937632 3.073575 3.468301 23 O 3.904714 4.555162 3.468306 3.898182 2.937627 6 7 8 9 10 6 H 0.000000 7 C 2.133039 0.000000 8 H 2.496851 1.088367 0.000000 9 C 3.491635 1.503486 2.203763 0.000000 10 H 4.273819 2.168417 2.480698 1.105763 0.000000 11 H 3.933931 2.105704 2.589566 1.114198 1.762872 12 C 3.999008 2.565317 3.531045 1.543508 2.188242 13 H 4.894252 3.341888 4.188804 2.188242 2.310122 14 H 4.584549 3.276330 4.219704 2.171563 2.882278 15 C 3.356777 3.798134 4.167753 4.657759 4.910507 16 C 3.451652 2.473457 2.795427 2.877139 2.783907 17 C 3.903310 3.145519 3.803623 3.218744 3.296479 18 H 4.347999 4.802095 5.055364 5.633754 5.761321 19 H 3.877976 2.432856 2.446321 2.653509 2.219992 20 H 4.708600 3.745202 4.502096 3.392935 3.408787 21 H 2.735915 3.778409 4.192244 4.825193 5.289270 22 O 3.898175 3.904703 4.555147 4.321314 4.581612 23 O 3.073567 2.951513 3.038982 3.882005 3.949366 11 12 13 14 15 11 H 0.000000 12 C 2.171563 0.000000 13 H 2.882277 1.105763 0.000000 14 H 2.250879 1.114198 1.762873 0.000000 15 C 5.659353 4.657765 4.910516 5.659359 0.000000 16 C 3.952348 3.218753 3.296494 4.319473 2.288199 17 C 4.319466 2.877145 2.783917 3.952356 2.288199 18 H 6.662679 5.633760 5.761332 6.662685 1.097228 19 H 3.630717 3.392948 3.408806 4.438703 3.257467 20 H 4.438693 2.653510 2.219997 3.630723 3.257468 21 H 5.709221 4.825197 5.289276 5.709225 1.097306 22 O 5.372196 3.882011 3.949373 4.858516 1.456643 23 O 4.858508 4.321321 4.581624 5.372201 1.456643 16 17 18 19 20 16 C 0.000000 17 C 1.349131 0.000000 18 H 3.003463 3.003463 0.000000 19 H 1.068405 2.247086 3.881428 0.000000 20 H 2.247086 1.068405 3.881430 2.896609 0.000000 21 H 2.984312 2.984312 1.866441 3.911406 3.911405 22 O 2.263531 1.404850 2.079448 3.321333 2.065967 23 O 1.404851 2.263531 2.079448 2.065967 3.321334 21 22 23 21 H 0.000000 22 O 2.082953 0.000000 23 O 2.082953 2.334812 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): 1.8902763 1.0385840 0.9610022 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 378.9972692162 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312307788658E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=5.56D-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=2.15D-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 0.012533083 -0.003399073 0.009152321 2 1 0.001635825 -0.000406058 0.001100727 3 6 0.000494378 -0.000655817 0.000308659 4 1 -0.000402720 0.000090539 -0.000191399 5 6 0.000494448 0.000655806 0.000308738 6 1 -0.000402718 -0.000090547 -0.000191395 7 6 0.012533399 0.003399163 0.009152612 8 1 0.001635840 0.000406066 0.001100743 9 6 0.002246128 0.000110244 0.001457035 10 1 -0.000786089 -0.000082957 0.000235802 11 1 0.000482549 -0.000049708 -0.000928119 12 6 0.002246009 -0.000110238 0.001456952 13 1 -0.000786085 0.000082953 0.000235788 14 1 0.000482531 0.000049707 -0.000928107 15 6 -0.001597745 -0.000000038 0.000863804 16 6 -0.012058908 -0.000369532 -0.011575589 17 6 -0.012058716 0.000369598 -0.011575355 18 1 -0.000173025 -0.000000009 0.000180898 19 1 -0.000446084 0.000063229 -0.000244148 20 1 -0.000446092 -0.000063228 -0.000244157 21 1 -0.000019074 0.000000005 0.000047405 22 8 -0.002803434 -0.000134431 0.000138475 23 8 -0.002803502 0.000134325 0.000138309 ------------------------------------------------------------------- Cartesian Forces: Max 0.012533399 RMS 0.004013652 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002303607 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 = 2.32023 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166060 -1.403113 0.397970 2 1 0 1.003200 -2.471183 0.266888 3 6 0 0.645484 -0.728675 1.441612 4 1 0 0.092288 -1.230119 2.231880 5 6 0 0.645476 0.728654 1.441621 6 1 0 0.092276 1.230082 2.231896 7 6 0 1.166043 1.403111 0.397987 8 1 0 1.003170 2.471181 0.266918 9 6 0 2.128427 0.771853 -0.568757 10 1 0 1.976657 1.154027 -1.595472 11 1 0 3.143138 1.125091 -0.274023 12 6 0 2.128438 -0.771832 -0.568765 13 1 0 1.976675 -1.153998 -1.595483 14 1 0 3.143153 -1.125059 -0.274033 15 6 0 -2.380159 -0.000009 0.331618 16 6 0 -0.718285 0.674135 -1.089333 17 6 0 -0.718280 -0.674119 -1.089344 18 1 0 -3.427762 -0.000010 0.005136 19 1 0 -0.219731 1.449222 -1.629402 20 1 0 -0.219718 -1.449194 -1.629422 21 1 0 -2.204293 -0.000018 1.414664 22 8 0 -1.724522 -1.167501 -0.242284 23 8 0 -1.724529 1.167496 -0.242264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088338 0.000000 3 C 1.347239 2.131730 0.000000 4 H 2.132168 2.496237 1.087196 0.000000 5 C 2.429948 3.427379 1.457329 2.183419 0.000000 6 H 3.383787 4.288404 2.183419 2.460201 1.087196 7 C 2.806224 3.879930 2.429948 3.383787 1.347239 8 H 3.879931 4.942365 3.427379 4.288404 2.131730 9 C 2.567331 3.532948 2.914153 3.999665 2.498525 10 H 3.342131 4.190244 3.813196 4.887087 3.343189 11 H 3.279059 4.219610 3.552200 4.597200 3.055963 12 C 1.503084 2.202787 2.498525 3.492784 2.914152 13 H 2.166336 2.480133 3.343189 4.266781 3.813197 14 H 2.106608 2.585352 3.055962 3.949483 3.552198 15 C 3.814286 4.190228 3.304173 3.352188 3.304168 16 C 3.174553 3.833520 3.198972 3.913268 2.875507 17 C 2.508839 2.834131 2.875511 3.463623 3.198966 18 H 4.819359 5.080220 4.380154 4.343077 4.380149 19 H 3.763837 4.523390 3.863024 4.710172 3.270930 20 H 2.456181 2.477091 3.270928 3.880077 3.863015 21 H 3.789674 4.208570 2.941581 2.730436 2.941577 22 O 2.970000 3.065829 2.940238 3.070213 3.470998 23 O 3.920897 4.575995 3.471003 3.894967 2.940233 6 7 8 9 10 6 H 0.000000 7 C 2.132168 0.000000 8 H 2.496236 1.088339 0.000000 9 C 3.492785 1.503085 2.202787 0.000000 10 H 4.266781 2.166336 2.480134 1.105999 0.000000 11 H 3.949483 2.106608 2.585350 1.114129 1.762878 12 C 3.999665 2.567331 3.532949 1.543685 2.187715 13 H 4.887088 3.342132 4.190247 2.187715 2.308024 14 H 4.597197 3.279058 4.219609 2.171360 2.881171 15 C 3.352180 3.814275 4.190213 4.661952 4.901767 16 C 3.463617 2.508827 2.834113 2.895569 2.783736 17 C 3.913262 3.174541 3.833504 3.235056 3.295599 18 H 4.343069 4.819349 5.080204 5.638826 5.753389 19 H 3.880076 2.456176 2.477079 2.664141 2.216397 20 H 4.710163 3.763823 4.523373 3.401742 3.406167 21 H 2.730429 3.789666 4.208559 4.827236 5.279496 22 O 3.894961 3.920887 4.575980 4.325840 4.573765 23 O 3.070205 2.969990 3.065812 3.886953 3.940828 11 12 13 14 15 11 H 0.000000 12 C 2.171360 0.000000 13 H 2.881170 1.105999 0.000000 14 H 2.250150 1.114129 1.762879 0.000000 15 C 5.669168 4.661957 4.901776 5.669173 0.000000 16 C 3.972238 3.235065 3.295613 4.337340 2.288099 17 C 4.337333 2.895575 2.783746 3.972247 2.288099 18 H 6.672369 5.638832 5.753399 6.672376 1.097298 19 H 3.640193 3.401754 3.406186 4.446678 3.257809 20 H 4.446668 2.664142 2.216401 3.640199 3.257809 21 H 5.719489 4.827240 5.279503 5.719493 1.097232 22 O 5.380622 3.886958 3.940836 4.867963 1.456798 23 O 4.867955 4.325846 4.573778 5.380627 1.456798 16 17 18 19 20 16 C 0.000000 17 C 1.348255 0.000000 18 H 2.998933 2.998933 0.000000 19 H 1.068171 2.246952 3.881166 0.000000 20 H 2.246952 1.068171 3.881167 2.898416 0.000000 21 H 2.988763 2.988763 1.866453 3.912176 3.912175 22 O 2.263101 1.404798 2.079731 3.322006 2.065898 23 O 1.404798 2.263102 2.079731 2.065898 3.322007 21 22 23 21 H 0.000000 22 O 2.082948 0.000000 23 O 2.082948 2.334997 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): 1.8829419 1.0324725 0.9565363 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 378.5373132122 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337513978110E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 0.011473908 -0.002765492 0.008306138 2 1 0.001592844 -0.000353479 0.001075933 3 6 0.000521793 -0.000482629 0.000341460 4 1 -0.000313052 0.000067760 -0.000154663 5 6 0.000521865 0.000482620 0.000341529 6 1 -0.000313048 -0.000067766 -0.000154658 7 6 0.011474177 0.002765566 0.008306382 8 1 0.001592862 0.000353486 0.001075950 9 6 0.002332493 0.000084692 0.001411249 10 1 -0.000727983 -0.000084433 0.000240765 11 1 0.000441422 -0.000026979 -0.000868406 12 6 0.002332386 -0.000084686 0.001411173 13 1 -0.000727982 0.000084430 0.000240751 14 1 0.000441407 0.000026979 -0.000868398 15 6 -0.001519098 -0.000000036 0.000831210 16 6 -0.011083826 -0.000250069 -0.010410671 17 6 -0.011083688 0.000250131 -0.010410500 18 1 -0.000171328 -0.000000009 0.000196144 19 1 -0.000520526 0.000043095 -0.000346351 20 1 -0.000520532 -0.000043092 -0.000346358 21 1 0.000003923 0.000000005 0.000042546 22 8 -0.002873969 -0.000057409 -0.000130529 23 8 -0.002874048 0.000057315 -0.000130695 ------------------------------------------------------------------- Cartesian Forces: Max 0.011474177 RMS 0.003664745 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271101 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 = 2.57809 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179989 -1.406262 0.408001 2 1 0 1.026663 -2.476428 0.282723 3 6 0 0.646167 -0.729206 1.442075 4 1 0 0.088066 -1.229286 2.229903 5 6 0 0.646158 0.729185 1.442084 6 1 0 0.088053 1.229249 2.229918 7 6 0 1.179972 1.406260 0.408018 8 1 0 1.026634 2.476425 0.282753 9 6 0 2.131384 0.771916 -0.566995 10 1 0 1.966088 1.152903 -1.592329 11 1 0 3.150048 1.124993 -0.286460 12 6 0 2.131395 -0.771895 -0.567003 13 1 0 1.966106 -1.152874 -1.592341 14 1 0 3.150063 -1.124961 -0.286470 15 6 0 -2.382034 -0.000009 0.332654 16 6 0 -0.731750 0.673805 -1.101852 17 6 0 -0.731745 -0.673789 -1.101863 18 1 0 -3.430343 -0.000010 0.008211 19 1 0 -0.227815 1.449864 -1.635112 20 1 0 -0.227802 -1.449836 -1.635133 21 1 0 -2.204039 -0.000018 1.415282 22 8 0 -1.727296 -1.167539 -0.242520 23 8 0 -1.727303 1.167534 -0.242500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088328 0.000000 3 C 1.346358 2.131117 0.000000 4 H 2.131418 2.495563 1.087303 0.000000 5 C 2.431961 3.429993 1.458391 2.183514 0.000000 6 H 3.384911 4.290058 2.183514 2.458535 1.087303 7 C 2.812521 3.887732 2.431961 3.384911 1.346358 8 H 3.887732 4.952853 3.429993 4.290058 2.131117 9 C 2.569091 3.534709 2.914722 4.000324 2.498824 10 H 3.341945 4.191704 3.806854 4.879677 3.336078 11 H 3.281868 4.219356 3.563048 4.609820 3.068223 12 C 1.502740 2.201794 2.498824 3.493863 2.914721 13 H 2.164152 2.479962 3.336078 4.259392 3.806855 14 H 2.107750 2.580556 3.068222 3.964699 3.563045 15 C 3.830304 4.213592 3.306439 3.348443 3.306434 16 C 3.203292 3.864328 3.215379 3.923575 2.893667 17 C 2.543802 2.873775 2.893671 3.475821 3.215373 18 H 4.836583 5.106163 4.382422 4.338921 4.382417 19 H 3.783342 4.546160 3.870565 4.713382 3.279077 20 H 2.481566 2.511123 3.279076 3.884187 3.870556 21 H 3.800497 4.225249 2.942126 2.725519 2.942121 22 O 2.988724 3.094085 2.943352 3.067935 3.474009 23 O 3.936994 4.597678 3.474014 3.892696 2.943347 6 7 8 9 10 6 H 0.000000 7 C 2.131418 0.000000 8 H 2.495563 1.088328 0.000000 9 C 3.493863 1.502740 2.201794 0.000000 10 H 4.259392 2.164153 2.479964 1.106248 0.000000 11 H 3.964700 2.107750 2.580555 1.114019 1.762905 12 C 4.000324 2.569091 3.534709 1.543812 2.187114 13 H 4.879678 3.341946 4.191706 2.187114 2.305777 14 H 4.609817 3.281866 4.219354 2.171300 2.880230 15 C 3.348435 3.830295 4.213578 4.666496 4.892948 16 C 3.475815 2.543792 2.873758 2.914316 2.783601 17 C 3.923569 3.203280 3.864312 3.251716 3.294794 18 H 4.338914 4.836573 5.106148 5.644426 5.745642 19 H 3.884187 2.481561 2.511111 2.676997 2.214323 20 H 4.713373 3.783328 4.546144 3.412164 3.404297 21 H 2.725512 3.800490 4.225238 4.829203 5.269242 22 O 3.892690 3.936984 4.597664 4.330841 4.565909 23 O 3.067928 2.988714 3.094068 3.892465 3.932352 11 12 13 14 15 11 H 0.000000 12 C 2.171300 0.000000 13 H 2.880229 1.106248 0.000000 14 H 2.249953 1.114019 1.762905 0.000000 15 C 5.679161 4.666501 4.892957 5.679166 0.000000 16 C 3.992091 3.251724 3.294808 4.355327 2.288072 17 C 4.355320 2.914322 2.783611 3.992099 2.288072 18 H 6.682365 5.644432 5.745653 6.682372 1.097367 19 H 3.651625 3.412176 3.404315 4.456301 3.258051 20 H 4.456291 2.676997 2.214328 3.651631 3.258052 21 H 5.729557 4.829206 5.269249 5.729560 1.097162 22 O 5.389445 3.892470 3.932359 4.877743 1.456926 23 O 4.877735 4.330848 4.565921 5.389450 1.456926 16 17 18 19 20 16 C 0.000000 17 C 1.347594 0.000000 18 H 2.994774 2.994775 0.000000 19 H 1.067982 2.246821 3.880571 0.000000 20 H 2.246821 1.067981 3.880573 2.899701 0.000000 21 H 2.992931 2.992931 1.866459 3.913122 3.913121 22 O 2.262766 1.404771 2.079990 3.322432 2.065804 23 O 1.404771 2.262767 2.079990 2.065804 3.322433 21 22 23 21 H 0.000000 22 O 2.082954 0.000000 23 O 2.082954 2.335073 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): 1.8758815 1.0261970 0.9519841 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 378.0719277457 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360607128561E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 0.010451393 -0.002208199 0.007500038 2 1 0.001518392 -0.000296908 0.001028658 3 6 0.000568974 -0.000356044 0.000364124 4 1 -0.000236872 0.000049127 -0.000122863 5 6 0.000569044 0.000356036 0.000364184 6 1 -0.000236867 -0.000049131 -0.000122858 7 6 0.010451625 0.002208260 0.007500243 8 1 0.001518411 0.000296914 0.001028675 9 6 0.002363385 0.000061443 0.001345958 10 1 -0.000660681 -0.000082000 0.000242219 11 1 0.000398726 -0.000010598 -0.000797965 12 6 0.002363288 -0.000061437 0.001345887 13 1 -0.000660682 0.000081997 0.000242207 14 1 0.000398714 0.000010598 -0.000797959 15 6 -0.001428586 -0.000000031 0.000796436 16 6 -0.010134054 -0.000169892 -0.009292682 17 6 -0.010133953 0.000169948 -0.009292555 18 1 -0.000167961 -0.000000008 0.000210545 19 1 -0.000563077 0.000029256 -0.000409514 20 1 -0.000563083 -0.000029253 -0.000409521 21 1 0.000028273 0.000000005 0.000037204 22 8 -0.002922162 -0.000003138 -0.000380151 23 8 -0.002922248 0.000003056 -0.000380309 ------------------------------------------------------------------- Cartesian Forces: Max 0.010451625 RMS 0.003330985 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387043 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83595 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193884 -1.408995 0.417910 2 1 0 1.050975 -2.481351 0.299165 3 6 0 0.646989 -0.729626 1.442621 4 1 0 0.084603 -1.228637 2.228201 5 6 0 0.646981 0.729605 1.442630 6 1 0 0.084590 1.228600 2.228217 7 6 0 1.193867 1.408993 0.417927 8 1 0 1.050946 2.481348 0.299196 9 6 0 2.134642 0.771955 -0.565157 10 1 0 1.955638 1.151745 -1.588908 11 1 0 3.156948 1.125109 -0.298891 12 6 0 2.134652 -0.771934 -0.565165 13 1 0 1.955656 -1.151716 -1.588921 14 1 0 3.156962 -1.125077 -0.298900 15 6 0 -2.383961 -0.000009 0.333744 16 6 0 -0.745224 0.673553 -1.114082 17 6 0 -0.745219 -0.673538 -1.114093 18 1 0 -3.433114 -0.000010 0.011815 19 1 0 -0.237216 1.450313 -1.642126 20 1 0 -0.237203 -1.450285 -1.642147 21 1 0 -2.203353 -0.000018 1.415875 22 8 0 -1.730382 -1.167534 -0.243027 23 8 0 -1.730389 1.167530 -0.243007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088334 0.000000 3 C 1.345610 2.130548 0.000000 4 H 2.130772 2.494864 1.087395 0.000000 5 C 2.433673 3.432341 1.459232 2.183599 0.000000 6 H 3.385949 4.291722 2.183599 2.457237 1.087395 7 C 2.817987 3.894778 2.433673 3.385949 1.345610 8 H 3.894778 4.962699 3.432341 4.291722 2.130548 9 C 2.570601 3.536295 2.915310 4.000985 2.499227 10 H 3.341403 4.193163 3.800301 4.872096 3.328815 11 H 3.284678 4.218927 3.573905 4.622296 3.080463 12 C 1.502441 2.200802 2.499227 3.494879 2.915309 13 H 2.161911 2.480170 3.328815 4.251727 3.800302 14 H 2.109053 2.575333 3.080461 3.979492 3.573903 15 C 3.846205 4.237574 3.308868 3.345490 3.308863 16 C 3.231740 3.895769 3.231702 3.934183 2.911726 17 C 2.578381 2.914068 2.911730 3.488218 3.231696 18 H 4.853788 5.132901 4.384836 4.335461 4.384831 19 H 3.803608 4.570123 3.879384 4.718027 3.288912 20 H 2.508694 2.547781 3.288910 3.890023 3.879375 21 H 3.810822 4.242016 2.942362 2.721051 2.942358 22 O 3.007735 3.123464 2.947043 3.066736 3.477417 23 O 3.953057 4.619985 3.477422 3.891360 2.947038 6 7 8 9 10 6 H 0.000000 7 C 2.130772 0.000000 8 H 2.494864 1.088334 0.000000 9 C 3.494879 1.502441 2.200802 0.000000 10 H 4.251726 2.161911 2.480172 1.106503 0.000000 11 H 3.979493 2.109053 2.575332 1.113878 1.762952 12 C 4.000985 2.570601 3.536296 1.543889 2.186467 13 H 4.872097 3.341405 4.193166 2.186467 2.303460 14 H 4.622293 3.284676 4.218925 2.171351 2.879448 15 C 3.345483 3.846196 4.237560 4.671373 4.884183 16 C 3.488213 2.578370 2.914052 2.933364 2.783663 17 C 3.934177 3.231728 3.895754 3.268696 3.294197 18 H 4.335454 4.853778 5.132886 5.650551 5.738249 19 H 3.890023 2.508690 2.547769 2.691791 2.213726 20 H 4.718018 3.803594 4.570107 3.424019 3.403226 21 H 2.721045 3.810815 4.242006 4.831007 5.258563 22 O 3.891353 3.953047 4.619971 4.336334 4.558201 23 O 3.066729 3.007725 3.123448 3.898554 3.924092 11 12 13 14 15 11 H 0.000000 12 C 2.171351 0.000000 13 H 2.879446 1.106503 0.000000 14 H 2.250187 1.113878 1.762952 0.000000 15 C 5.689269 4.671378 4.884193 5.689274 0.000000 16 C 4.011905 3.268705 3.294212 4.373402 2.288088 17 C 4.373395 2.933370 2.783674 4.011913 2.288088 18 H 6.692633 5.650557 5.738259 6.692639 1.097433 19 H 3.664749 3.424031 3.403244 4.467363 3.258222 20 H 4.467354 2.691792 2.213731 3.664755 3.258222 21 H 5.739264 4.831011 5.258570 5.739267 1.097100 22 O 5.398641 3.898559 3.924099 4.887848 1.457033 23 O 4.887840 4.336341 4.558214 5.398646 1.457033 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 H 2.991001 2.991001 0.000000 19 H 1.067829 2.246692 3.879784 0.000000 20 H 2.246692 1.067829 3.879785 2.900598 0.000000 21 H 2.996752 2.996752 1.866466 3.914144 3.914143 22 O 2.262494 1.404755 2.080229 3.322672 2.065688 23 O 1.404755 2.262494 2.080229 2.065688 3.322672 21 22 23 21 H 0.000000 22 O 2.082967 0.000000 23 O 2.082967 2.335064 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): 1.8691053 1.0197644 0.9473408 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 377.6022579762 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381654965962E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=2.35D-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 0.009478623 -0.001732923 0.006741452 2 1 0.001421686 -0.000240750 0.000965551 3 6 0.000633182 -0.000263652 0.000381882 4 1 -0.000173237 0.000034542 -0.000095922 5 6 0.000633251 0.000263647 0.000381936 6 1 -0.000173231 -0.000034545 -0.000095917 7 6 0.009478820 0.001732971 0.006741622 8 1 0.001421705 0.000240756 0.000965567 9 6 0.002351851 0.000042582 0.001271620 10 1 -0.000588597 -0.000076806 0.000240486 11 1 0.000357089 0.000000160 -0.000721753 12 6 0.002351765 -0.000042578 0.001271555 13 1 -0.000588598 0.000076804 0.000240475 14 1 0.000357079 -0.000000160 -0.000721751 15 6 -0.001331161 -0.000000029 0.000761316 16 6 -0.009224931 -0.000115705 -0.008245041 17 6 -0.009224859 0.000115755 -0.008244953 18 1 -0.000163242 -0.000000008 0.000223838 19 1 -0.000581088 0.000019880 -0.000442366 20 1 -0.000581094 -0.000019877 -0.000442373 21 1 0.000052626 0.000000004 0.000031588 22 8 -0.002953775 0.000030918 -0.000604331 23 8 -0.002953864 -0.000030986 -0.000604481 ------------------------------------------------------------------- Cartesian Forces: Max 0.009478820 RMS 0.003017377 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002592948 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.09381 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207747 -1.411336 0.427698 2 1 0 1.075861 -2.485880 0.316024 3 6 0 0.648001 -0.729960 1.443255 4 1 0 0.081858 -1.228147 2.226763 5 6 0 0.647993 0.729938 1.443264 6 1 0 0.081845 1.228110 2.226779 7 6 0 1.207731 1.411334 0.427716 8 1 0 1.075832 2.485878 0.316055 9 6 0 2.138190 0.771972 -0.563246 10 1 0 1.945442 1.150586 -1.585212 11 1 0 3.163822 1.125391 -0.311182 12 6 0 2.138200 -0.771951 -0.563254 13 1 0 1.945460 -1.150557 -1.585224 14 1 0 3.163837 -1.125359 -0.311191 15 6 0 -2.385932 -0.000009 0.334891 16 6 0 -0.758712 0.673360 -1.126016 17 6 0 -0.758706 -0.673344 -1.126027 18 1 0 -3.436081 -0.000010 0.016015 19 1 0 -0.247756 1.450619 -1.650219 20 1 0 -0.247743 -1.450591 -1.650239 21 1 0 -2.202159 -0.000018 1.416434 22 8 0 -1.733811 -1.167500 -0.243827 23 8 0 -1.733818 1.167495 -0.243808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088352 0.000000 3 C 1.344970 2.130016 0.000000 4 H 2.130216 2.494165 1.087472 0.000000 5 C 2.435109 3.434419 1.459898 2.183684 0.000000 6 H 3.386890 4.293341 2.183684 2.456256 1.087472 7 C 2.822670 3.901044 2.435109 3.386890 1.344970 8 H 3.901044 4.971759 3.434418 4.293340 2.130016 9 C 2.571872 3.537691 2.915906 4.001640 2.499707 10 H 3.340576 4.194611 3.793602 4.864409 3.321443 11 H 3.287424 4.218323 3.584652 4.634524 3.092549 12 C 1.502179 2.199830 2.499707 3.495834 2.915905 13 H 2.159649 2.480733 3.321443 4.243852 3.793603 14 H 2.110457 2.569837 3.092548 3.993792 3.584650 15 C 3.861993 4.261915 3.311502 3.343275 3.311497 16 C 3.259900 3.927586 3.247968 3.945049 2.929713 17 C 2.612591 2.954731 2.929716 3.500793 3.247962 18 H 4.870982 5.160153 4.387432 4.332623 4.387428 19 H 3.824528 4.595008 3.889329 4.723920 3.300209 20 H 2.537285 2.586492 3.300207 3.897341 3.889320 21 H 3.820586 4.258618 2.942269 2.716922 2.942265 22 O 3.027072 3.153699 2.951392 3.066618 3.481312 23 O 3.969143 4.642721 3.481318 3.890951 2.951388 6 7 8 9 10 6 H 0.000000 7 C 2.130216 0.000000 8 H 2.494165 1.088352 0.000000 9 C 3.495834 1.502180 2.199830 0.000000 10 H 4.243852 2.159649 2.480734 1.106759 0.000000 11 H 3.993793 2.110457 2.569835 1.113716 1.763019 12 C 4.001640 2.571872 3.537691 1.543922 2.185796 13 H 4.864410 3.340578 4.194613 2.185796 2.301144 14 H 4.634521 3.287423 4.218322 2.171485 2.878809 15 C 3.343268 3.861984 4.261901 4.676568 4.875599 16 C 3.500788 2.612582 2.954715 2.952706 2.784071 17 C 3.945042 3.259888 3.927571 3.285981 3.293933 18 H 4.332616 4.870973 5.160138 5.657208 5.731369 19 H 3.897340 2.537281 2.586480 2.708286 2.214580 20 H 4.723911 3.824515 4.594992 3.437153 3.403001 21 H 2.716916 3.820579 4.258607 4.832570 5.247510 22 O 3.890944 3.969133 4.642707 4.342346 4.550795 23 O 3.066612 3.027063 3.153683 3.905244 3.916198 11 12 13 14 15 11 H 0.000000 12 C 2.171485 0.000000 13 H 2.878807 1.106759 0.000000 14 H 2.250750 1.113716 1.763019 0.000000 15 C 5.699448 4.676573 4.875609 5.699453 0.000000 16 C 4.031694 3.285989 3.293947 4.391550 2.288127 17 C 4.391543 2.952712 2.784081 4.031702 2.288127 18 H 6.703157 5.657213 5.731380 6.703163 1.097495 19 H 3.679356 3.437164 3.403019 4.479690 3.258340 20 H 4.479681 2.708287 2.214585 3.679362 3.258340 21 H 5.748474 4.832573 5.247517 5.748477 1.097045 22 O 5.408206 3.905248 3.916205 4.898292 1.457124 23 O 4.898285 4.342352 4.550808 5.408211 1.457124 16 17 18 19 20 16 C 0.000000 17 C 1.346704 0.000000 18 H 2.987637 2.987637 0.000000 19 H 1.067705 2.246568 3.878927 0.000000 20 H 2.246568 1.067705 3.878929 2.901210 0.000000 21 H 3.000172 3.000171 1.866477 3.915149 3.915148 22 O 2.262264 1.404740 2.080451 3.322776 2.065558 23 O 1.404740 2.262265 2.080451 2.065558 3.322776 21 22 23 21 H 0.000000 22 O 2.082986 0.000000 23 O 2.082986 2.334994 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): 1.8626127 1.0131778 0.9425978 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 377.1287915554 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400754133063E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 0.008560984 -0.001337754 0.006032804 2 1 0.001310725 -0.000188195 0.000892174 3 6 0.000710812 -0.000196223 0.000397766 4 1 -0.000120437 0.000023556 -0.000073248 5 6 0.000710877 0.000196220 0.000397815 6 1 -0.000120430 -0.000023558 -0.000073243 7 6 0.008561153 0.001337792 0.006032946 8 1 0.001310744 0.000188200 0.000892189 9 6 0.002309181 0.000028711 0.001196119 10 1 -0.000515175 -0.000069985 0.000235910 11 1 0.000318027 0.000006516 -0.000643452 12 6 0.002309105 -0.000028707 0.001196060 13 1 -0.000515178 0.000069983 0.000235900 14 1 0.000318019 -0.000006517 -0.000643451 15 6 -0.001230880 -0.000000025 0.000726923 16 6 -0.008365655 -0.000078813 -0.007279783 17 6 -0.008365607 0.000078854 -0.007279723 18 1 -0.000157385 -0.000000008 0.000235717 19 1 -0.000580874 0.000013527 -0.000452740 20 1 -0.000580879 -0.000013524 -0.000452746 21 1 0.000075874 0.000000004 0.000025812 22 8 -0.002971455 0.000048851 -0.000799806 23 8 -0.002971547 -0.000048908 -0.000799945 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561153 RMS 0.002726245 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002845778 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.35167 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221575 -1.413317 0.437361 2 1 0 1.101065 -2.489970 0.333123 3 6 0 0.649257 -0.730222 1.443988 4 1 0 0.079805 -1.227787 2.225581 5 6 0 0.649249 0.730201 1.443998 6 1 0 0.079793 1.227750 2.225597 7 6 0 1.221558 1.413315 0.437379 8 1 0 1.101037 2.489968 0.333155 9 6 0 2.142025 0.771970 -0.561255 10 1 0 1.935626 1.149454 -1.581245 11 1 0 3.170670 1.125793 -0.323211 12 6 0 2.142035 -0.771949 -0.561263 13 1 0 1.935643 -1.149425 -1.581258 14 1 0 3.170684 -1.125761 -0.323220 15 6 0 -2.387943 -0.000009 0.336104 16 6 0 -0.772218 0.673211 -1.137654 17 6 0 -0.772213 -0.673195 -1.137664 18 1 0 -3.439252 -0.000010 0.020882 19 1 0 -0.259289 1.450821 -1.659198 20 1 0 -0.259276 -1.450793 -1.659219 21 1 0 -2.200385 -0.000018 1.416950 22 8 0 -1.737618 -1.167446 -0.244943 23 8 0 -1.737626 1.167441 -0.244924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088380 0.000000 3 C 1.344419 2.129522 0.000000 4 H 2.129739 2.493486 1.087535 0.000000 5 C 2.436297 3.436231 1.460424 2.183771 0.000000 6 H 3.387726 4.294868 2.183771 2.455538 1.087535 7 C 2.826631 3.906535 2.436297 3.387726 1.344419 8 H 3.906535 4.979938 3.436231 4.294868 2.129522 9 C 2.572924 3.538893 2.916494 4.002278 2.500233 10 H 3.339526 4.196035 3.786815 4.856673 3.314006 11 H 3.290064 4.217556 3.595179 4.646410 3.104365 12 C 1.501949 2.198896 2.500232 3.496724 2.916494 13 H 2.157396 2.481620 3.314006 4.235835 3.786816 14 H 2.111919 2.564210 3.104364 4.007534 3.595176 15 C 3.877668 4.286384 3.314393 3.341757 3.314388 16 C 3.287777 3.959556 3.264214 3.956145 2.947667 17 C 2.646445 2.995506 2.947670 3.513534 3.264208 18 H 4.888169 5.187665 4.390256 4.330346 4.390251 19 H 3.846011 4.620577 3.900278 4.730902 3.312787 20 H 2.567094 2.626755 3.312785 3.905941 3.900270 21 H 3.829727 4.274823 2.941834 2.713036 2.941830 22 O 3.046771 3.184549 2.956489 3.067598 3.485788 23 O 3.985309 4.665722 3.485794 3.891474 2.956486 6 7 8 9 10 6 H 0.000000 7 C 2.129739 0.000000 8 H 2.493485 1.088380 0.000000 9 C 3.496724 1.501949 2.198896 0.000000 10 H 4.235834 2.157396 2.481621 1.107012 0.000000 11 H 4.007535 2.111919 2.564209 1.113538 1.763106 12 C 4.002278 2.572924 3.538893 1.543919 2.185122 13 H 4.856674 3.339528 4.196037 2.185122 2.298879 14 H 4.646407 3.290062 4.217554 2.171678 2.878298 15 C 3.341750 3.877659 4.286371 4.682073 4.867313 16 C 3.513530 2.646436 2.995491 2.972339 2.784959 17 C 3.956138 3.287766 3.959542 3.303563 3.294116 18 H 4.330339 4.888160 5.187651 5.664405 5.725154 19 H 3.905940 2.567090 2.626744 2.726284 2.216878 20 H 4.730893 3.845998 4.620562 3.451441 3.403668 21 H 2.713030 3.829721 4.274813 4.833816 5.236129 22 O 3.891467 3.985300 4.665708 4.348910 4.543836 23 O 3.067592 3.046762 3.184534 3.912563 3.908818 11 12 13 14 15 11 H 0.000000 12 C 2.171678 0.000000 13 H 2.878297 1.107012 0.000000 14 H 2.251555 1.113538 1.763106 0.000000 15 C 5.709667 4.682078 4.867323 5.709672 0.000000 16 C 4.051483 3.303571 3.294131 4.409771 2.288177 17 C 4.409764 2.972344 2.784969 4.051490 2.288177 18 H 6.713933 5.664410 5.725164 6.713939 1.097550 19 H 3.695284 3.451452 3.403686 4.493142 3.258420 20 H 4.493133 2.726285 2.216883 3.695289 3.258421 21 H 5.757068 4.833820 5.236136 5.757071 1.096999 22 O 5.418151 3.912568 3.908825 4.909103 1.457205 23 O 4.909097 4.348916 4.543849 5.418156 1.457205 16 17 18 19 20 16 C 0.000000 17 C 1.346406 0.000000 18 H 2.984711 2.984712 0.000000 19 H 1.067605 2.246448 3.878111 0.000000 20 H 2.246448 1.067605 3.878112 2.901613 0.000000 21 H 3.003148 3.003148 1.866494 3.916053 3.916052 22 O 2.262067 1.404721 2.080655 3.322784 2.065419 23 O 1.404721 2.262067 2.080655 2.065419 3.322784 21 22 23 21 H 0.000000 22 O 2.083010 0.000000 23 O 2.083010 2.334887 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563964 1.0064376 0.9377442 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 376.6515522125 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418019285169E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 0.007700081 -0.001016437 0.005373952 2 1 0.001192104 -0.000141304 0.000812974 3 6 0.000797469 -0.000146975 0.000413636 4 1 -0.000076550 0.000015613 -0.000054033 5 6 0.000797529 0.000146975 0.000413679 6 1 -0.000076543 -0.000015614 -0.000054028 7 6 0.007700226 0.001016468 0.005374070 8 1 0.001192121 0.000141308 0.000812987 9 6 0.002244574 0.000019402 0.001124534 10 1 -0.000442949 -0.000062484 0.000228839 11 1 0.000282383 0.000009751 -0.000565687 12 6 0.002244507 -0.000019400 0.001124480 13 1 -0.000442954 0.000062482 0.000228830 14 1 0.000282376 -0.000009751 -0.000565689 15 6 -0.001130964 -0.000000023 0.000693636 16 6 -0.007561610 -0.000053567 -0.006401829 17 6 -0.007561578 0.000053602 -0.006401790 18 1 -0.000150527 -0.000000007 0.000245852 19 1 -0.000567517 0.000009172 -0.000447034 20 1 -0.000567522 -0.000009169 -0.000447040 21 1 0.000097148 0.000000004 0.000019918 22 8 -0.002975858 0.000055093 -0.000965065 23 8 -0.002975949 -0.000055138 -0.000965191 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700226 RMS 0.002458368 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003113979 at pt 36 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.60954 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235352 -1.414970 0.446886 2 1 0 1.126350 -2.493595 0.350294 3 6 0 0.650816 -0.730428 1.444838 4 1 0 0.078438 -1.227533 2.224656 5 6 0 0.650809 0.730407 1.444848 6 1 0 0.078426 1.227495 2.224672 7 6 0 1.235336 1.414968 0.446904 8 1 0 1.126322 2.493593 0.350326 9 6 0 2.146147 0.771954 -0.559173 10 1 0 1.926311 1.148365 -1.577017 11 1 0 3.177497 1.126279 -0.334856 12 6 0 2.146157 -0.771933 -0.559182 13 1 0 1.926328 -1.148336 -1.577030 14 1 0 3.177512 -1.126247 -0.334865 15 6 0 -2.389988 -0.000009 0.337388 16 6 0 -0.785746 0.673095 -1.148998 17 6 0 -0.785741 -0.673079 -1.149008 18 1 0 -3.442631 -0.000010 0.026482 19 1 0 -0.271688 1.450945 -1.668903 20 1 0 -0.271675 -1.450917 -1.668923 21 1 0 -2.197963 -0.000018 1.417414 22 8 0 -1.741840 -1.167383 -0.246395 23 8 0 -1.741847 1.167378 -0.246376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088413 0.000000 3 C 1.343945 2.129064 0.000000 4 H 2.129330 2.492843 1.087587 0.000000 5 C 2.437265 3.437787 1.460836 2.183858 0.000000 6 H 3.388455 4.296272 2.183858 2.455028 1.087587 7 C 2.829938 3.911276 2.437265 3.388455 1.343945 8 H 3.911276 4.987188 3.437787 4.296272 2.129064 9 C 2.573780 3.539905 2.917058 4.002883 2.500772 10 H 3.338308 4.197421 3.779995 4.848942 3.306548 11 H 3.292567 4.216649 3.605384 4.657864 3.115801 12 C 1.501744 2.198015 2.500772 3.497540 2.917058 13 H 2.155175 2.482794 3.306549 4.227740 3.779997 14 H 2.113405 2.558584 3.115799 4.020655 3.605381 15 C 3.893224 4.310773 3.317597 3.340916 3.317593 16 C 3.315373 3.991480 3.280484 3.967460 2.965638 17 C 2.679944 3.036161 2.965641 3.526448 3.280478 18 H 4.905341 5.215208 4.393353 4.328592 4.393349 19 H 3.867971 4.646618 3.912133 4.738842 3.326502 20 H 2.597898 2.668125 3.326501 3.915666 3.912125 21 H 3.838185 4.290422 2.941053 2.709323 2.941049 22 O 3.066857 3.215803 2.962432 3.069710 3.490942 23 O 4.001606 4.688847 3.490947 3.892946 2.962429 6 7 8 9 10 6 H 0.000000 7 C 2.129330 0.000000 8 H 2.492842 1.088413 0.000000 9 C 3.497540 1.501744 2.198016 0.000000 10 H 4.227740 2.155175 2.482795 1.107257 0.000000 11 H 4.020656 2.113405 2.558582 1.113350 1.763213 12 C 4.002883 2.573779 3.539905 1.543888 2.184461 13 H 4.848944 3.338309 4.197423 2.184461 2.296702 14 H 4.657861 3.292565 4.216647 2.171911 2.877899 15 C 3.340909 3.893216 4.310760 4.687885 4.859439 16 C 3.526443 2.679935 3.036147 2.992267 2.786456 17 C 3.967453 3.315362 3.991465 3.321444 3.294856 18 H 4.328585 4.905333 5.215195 5.672156 5.719748 19 H 3.915665 2.597894 2.668113 2.745624 2.220630 20 H 4.738834 3.867959 4.646603 3.466780 3.405269 21 H 2.709317 3.838179 4.290412 4.834680 5.224465 22 O 3.892940 4.001596 4.688834 4.356064 4.537463 23 O 3.069704 3.066848 3.215788 3.920549 3.902096 11 12 13 14 15 11 H 0.000000 12 C 2.171911 0.000000 13 H 2.877898 1.107257 0.000000 14 H 2.252526 1.113350 1.763213 0.000000 15 C 5.719907 4.687890 4.859448 5.719912 0.000000 16 C 4.071302 3.321452 3.294870 4.428075 2.288232 17 C 4.428068 2.992272 2.786466 4.071309 2.288232 18 H 6.724968 5.672161 5.719758 6.724973 1.097597 19 H 3.712407 3.466791 3.405287 4.507610 3.258476 20 H 4.507601 2.745625 2.220635 3.712413 3.258476 21 H 5.764943 4.834683 5.224472 5.764946 1.096964 22 O 5.428498 3.920553 3.902103 4.920319 1.457278 23 O 4.920312 4.356071 4.537476 5.428502 1.457278 16 17 18 19 20 16 C 0.000000 17 C 1.346174 0.000000 18 H 2.982258 2.982258 0.000000 19 H 1.067524 2.246334 3.877432 0.000000 20 H 2.246334 1.067524 3.877433 2.901862 0.000000 21 H 3.005646 3.005646 1.866518 3.916782 3.916781 22 O 2.261894 1.404697 2.080844 3.322727 2.065275 23 O 1.404697 2.261894 2.080844 2.065275 3.322727 21 22 23 21 H 0.000000 22 O 2.083039 0.000000 23 O 2.083039 2.334760 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504446 0.9995432 0.9327683 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 376.1702581261 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433575816307E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 0.006895959 -0.000760478 0.004763696 2 1 0.001071014 -0.000101188 0.000731399 3 6 0.000888304 -0.000110981 0.000430675 4 1 -0.000039831 0.000010103 -0.000037456 5 6 0.000888360 0.000110984 0.000430714 6 1 -0.000039824 -0.000010103 -0.000037451 7 6 0.006896083 0.000760503 0.004763794 8 1 0.001071030 0.000101191 0.000731411 9 6 0.002165246 0.000013725 0.001059426 10 1 -0.000373689 -0.000054975 0.000219582 11 1 0.000250529 0.000010941 -0.000490308 12 6 0.002165187 -0.000013724 0.001059377 13 1 -0.000373694 0.000054973 0.000219574 14 1 0.000250523 -0.000010942 -0.000490310 15 6 -0.001033894 -0.000000020 0.000661250 16 6 -0.006815663 -0.000036254 -0.005611649 17 6 -0.006815643 0.000036283 -0.005611624 18 1 -0.000142745 -0.000000007 0.000253907 19 1 -0.000544961 0.000006137 -0.000430205 20 1 -0.000544966 -0.000006135 -0.000430210 21 1 0.000115782 0.000000003 0.000013886 22 8 -0.002966508 0.000053699 -0.001099682 23 8 -0.002966598 -0.000053736 -0.001099795 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896083 RMS 0.002213633 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374122 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.86740 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249057 -1.416333 0.456253 2 1 0 1.151489 -2.496751 0.367372 3 6 0 0.652741 -0.730589 1.445824 4 1 0 0.077769 -1.227357 2.224003 5 6 0 0.652733 0.730568 1.445833 6 1 0 0.077757 1.227320 2.224019 7 6 0 1.249041 1.416331 0.456271 8 1 0 1.151462 2.496749 0.367404 9 6 0 2.150560 0.771929 -0.556986 10 1 0 1.917617 1.147330 -1.572542 11 1 0 3.184318 1.126819 -0.345997 12 6 0 2.150570 -0.771908 -0.556995 13 1 0 1.917635 -1.147301 -1.572555 14 1 0 3.184332 -1.126787 -0.346007 15 6 0 -2.392065 -0.000009 0.338749 16 6 0 -0.799298 0.673005 -1.160054 17 6 0 -0.799293 -0.672988 -1.160065 18 1 0 -3.446221 -0.000011 0.032878 19 1 0 -0.284843 1.451013 -1.679192 20 1 0 -0.284831 -1.450985 -1.679213 21 1 0 -2.194835 -0.000018 1.417814 22 8 0 -1.746510 -1.167318 -0.248200 23 8 0 -1.746518 1.167313 -0.248180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088449 0.000000 3 C 1.343535 2.128646 0.000000 4 H 2.128982 2.492251 1.087628 0.000000 5 C 2.438042 3.439102 1.461157 2.183942 0.000000 6 H 3.389077 4.297528 2.183942 2.454677 1.087628 7 C 2.832663 3.915306 2.438042 3.389077 1.343535 8 H 3.915306 4.993499 3.439102 4.297528 2.128646 9 C 2.574461 3.540741 2.917579 4.003437 2.501296 10 H 3.336967 4.198755 3.773198 4.841274 3.299123 11 H 3.294915 4.215631 3.615172 4.668800 3.126754 12 C 1.501559 2.197202 2.501296 3.498269 2.917579 13 H 2.153007 2.484212 3.299123 4.219641 3.773200 14 H 2.114887 2.553068 3.126752 4.033088 3.615169 15 C 3.908650 4.334894 3.321175 3.340755 3.321170 16 C 3.342684 4.023176 3.296830 3.979003 2.983682 17 C 2.713075 3.076478 2.983684 3.539559 3.296825 18 H 4.922484 5.242570 4.396777 4.327345 4.396773 19 H 3.890327 4.672934 3.924815 4.747640 3.341238 20 H 2.629492 2.710193 3.341237 3.926395 3.924807 21 H 3.845899 4.305228 2.939933 2.705741 2.939930 22 O 3.087342 3.247263 2.969319 3.073009 3.496868 23 O 4.018074 4.711975 3.496874 3.895402 2.969316 6 7 8 9 10 6 H 0.000000 7 C 2.128982 0.000000 8 H 2.492251 1.088449 0.000000 9 C 3.498269 1.501559 2.197202 0.000000 10 H 4.219640 2.153007 2.484213 1.107494 0.000000 11 H 4.033089 2.114887 2.553067 1.113157 1.763339 12 C 4.003437 2.574461 3.540741 1.543837 2.183822 13 H 4.841276 3.336969 4.198757 2.183822 2.294631 14 H 4.668797 3.294913 4.215629 2.172169 2.877597 15 C 3.340748 3.908642 4.334882 4.694004 4.852091 16 C 3.539554 2.713067 3.076464 3.012497 2.788684 17 C 3.978996 3.342673 4.023162 3.339629 3.296255 18 H 4.327339 4.922476 5.242557 5.680475 5.715289 19 H 3.926395 2.629488 2.710182 2.766169 2.225855 20 H 4.747632 3.890315 4.672919 3.483083 3.407843 21 H 2.705734 3.845892 4.305218 4.835100 5.212571 22 O 3.895396 4.018065 4.711963 4.363850 4.531811 23 O 3.073003 3.087335 3.247250 3.929238 3.896180 11 12 13 14 15 11 H 0.000000 12 C 2.172169 0.000000 13 H 2.877595 1.107494 0.000000 14 H 2.253606 1.113157 1.763339 0.000000 15 C 5.730154 4.694009 4.852100 5.730159 0.000000 16 C 4.091189 3.339637 3.296269 4.446485 2.288289 17 C 4.446478 3.012502 2.788694 4.091196 2.288289 18 H 6.736270 5.680480 5.715299 6.736276 1.097635 19 H 3.730628 3.483094 3.407861 4.523009 3.258517 20 H 4.523000 2.766170 2.225860 3.730634 3.258518 21 H 5.772008 4.835104 5.212578 5.772011 1.096941 22 O 5.439273 3.929241 3.896187 4.931978 1.457347 23 O 4.931972 4.363856 4.531823 5.439278 1.457346 16 17 18 19 20 16 C 0.000000 17 C 1.345993 0.000000 18 H 2.980309 2.980309 0.000000 19 H 1.067457 2.246227 3.876979 0.000000 20 H 2.246227 1.067457 3.876980 2.901998 0.000000 21 H 3.007638 3.007638 1.866551 3.917270 3.917269 22 O 2.261742 1.404664 2.081016 3.322629 2.065133 23 O 1.404664 2.261742 2.081016 2.065133 3.322630 21 22 23 21 H 0.000000 22 O 2.083071 0.000000 23 O 2.083071 2.334631 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): 1.8447431 0.9924936 0.9276590 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 375.6844542997 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447554760078E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 0.006148240 -0.000560497 0.004200626 2 1 0.000951382 -0.000068221 0.000650078 3 6 0.000978373 -0.000084552 0.000449615 4 1 -0.000008903 0.000006443 -0.000022846 5 6 0.000978425 0.000084557 0.000449651 6 1 -0.000008896 -0.000006443 -0.000022841 7 6 0.006148342 0.000560515 0.004200705 8 1 0.000951395 0.000068223 0.000650087 9 6 0.002076594 0.000010639 0.001001324 10 1 -0.000308571 -0.000047857 0.000208445 11 1 0.000222576 0.000010893 -0.000418613 12 6 0.002076543 -0.000010640 0.001001281 13 1 -0.000308576 0.000047855 0.000208439 14 1 0.000222572 -0.000010892 -0.000418616 15 6 -0.000941547 -0.000000020 0.000629130 16 6 -0.006128881 -0.000024395 -0.004906835 17 6 -0.006128870 0.000024419 -0.004906824 18 1 -0.000134082 -0.000000006 0.000259564 19 1 -0.000516208 0.000003983 -0.000405999 20 1 -0.000516211 -0.000003981 -0.000406003 21 1 0.000131280 0.000000003 0.000007661 22 8 -0.002942449 0.000047996 -0.001203967 23 8 -0.002942529 -0.000048024 -0.001204064 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148342 RMS 0.001991404 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003606275 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12526 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262655 -1.417440 0.465435 2 1 0 1.176267 -2.499447 0.384194 3 6 0 0.655092 -0.730712 1.446969 4 1 0 0.077825 -1.227239 2.223649 5 6 0 0.655084 0.730691 1.446979 6 1 0 0.077813 1.227202 2.223665 7 6 0 1.262639 1.417439 0.465453 8 1 0 1.176240 2.499445 0.384226 9 6 0 2.155272 0.771898 -0.554676 10 1 0 1.909665 1.146353 -1.567839 11 1 0 3.191148 1.127391 -0.356512 12 6 0 2.155282 -0.771877 -0.554684 13 1 0 1.909682 -1.146324 -1.567852 14 1 0 3.191162 -1.127359 -0.356522 15 6 0 -2.394171 -0.000009 0.340192 16 6 0 -0.812875 0.672934 -1.170830 17 6 0 -0.812869 -0.672918 -1.170840 18 1 0 -3.450023 -0.000011 0.040121 19 1 0 -0.298654 1.451040 -1.689940 20 1 0 -0.298642 -1.451012 -1.689960 21 1 0 -2.190956 -0.000017 1.418134 22 8 0 -1.751661 -1.167257 -0.250370 23 8 0 -1.751669 1.167252 -0.250352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088486 0.000000 3 C 1.343182 2.128271 0.000000 4 H 2.128688 2.491722 1.087661 0.000000 5 C 2.438655 3.440194 1.461404 2.184018 0.000000 6 H 3.389595 4.298624 2.184018 2.454441 1.087661 7 C 2.834879 3.918680 2.438655 3.389595 1.343182 8 H 3.918680 4.998892 3.440194 4.298624 2.128271 9 C 2.574994 3.541415 2.918040 4.003925 2.501776 10 H 3.335546 4.200019 3.766484 4.833731 3.291789 11 H 3.297097 4.214540 3.624455 4.679134 3.137128 12 C 1.501392 2.196465 2.501775 3.498902 2.918040 13 H 2.150909 2.485825 3.291790 4.211618 3.766485 14 H 2.116341 2.547761 3.137126 4.044765 3.624452 15 C 3.923923 4.358572 3.325190 3.341297 3.325186 16 C 3.369697 4.054478 3.313310 3.990801 3.001860 17 C 2.745818 3.116249 3.001862 3.552909 3.313304 18 H 4.939568 5.269547 4.400581 4.326615 4.400577 19 H 3.912992 4.699337 3.938258 4.757214 3.356900 20 H 2.661674 2.752579 3.356899 3.938037 3.938250 21 H 3.852811 4.319071 2.938492 2.702276 2.938488 22 O 3.108226 3.278745 2.977246 3.077562 3.503659 23 O 4.034741 4.734991 3.503665 3.898886 2.977243 6 7 8 9 10 6 H 0.000000 7 C 2.128688 0.000000 8 H 2.491722 1.088486 0.000000 9 C 3.498902 1.501392 2.196465 0.000000 10 H 4.211618 2.150909 2.485826 1.107718 0.000000 11 H 4.044766 2.116341 2.547760 1.112962 1.763483 12 C 4.003925 2.574993 3.541415 1.543774 2.183212 13 H 4.833733 3.335547 4.200022 2.183212 2.292677 14 H 4.679131 3.297095 4.214537 2.172443 2.877376 15 C 3.341291 3.923915 4.358560 4.700432 4.845383 16 C 3.552905 2.745810 3.116235 3.033040 2.791767 17 C 3.990794 3.369686 4.054464 3.358126 3.298416 18 H 4.326609 4.939560 5.269535 5.689372 5.711912 19 H 3.938037 2.661670 2.752568 2.787797 2.232581 20 H 4.757206 3.912980 4.699323 3.500270 3.411427 21 H 2.702269 3.852805 4.319061 4.835031 5.200509 22 O 3.898880 4.034732 4.734979 4.372305 4.527011 23 O 3.077557 3.108219 3.278731 3.938668 3.891218 11 12 13 14 15 11 H 0.000000 12 C 2.172443 0.000000 13 H 2.877374 1.107718 0.000000 14 H 2.254750 1.112962 1.763483 0.000000 15 C 5.740402 4.700436 4.845392 5.740407 0.000000 16 C 4.111185 3.358134 3.298430 4.465027 2.288348 17 C 4.465019 3.033045 2.791777 4.111192 2.288348 18 H 6.747852 5.689377 5.711922 6.747857 1.097664 19 H 3.749866 3.500281 3.411445 4.539269 3.258553 20 H 4.539260 2.787798 2.232586 3.749872 3.258553 21 H 5.778189 4.835035 5.200516 5.778191 1.096931 22 O 5.450508 3.938672 3.891225 4.944124 1.457412 23 O 4.944118 4.372311 4.527023 5.450513 1.457412 16 17 18 19 20 16 C 0.000000 17 C 1.345852 0.000000 18 H 2.978894 2.978894 0.000000 19 H 1.067401 2.246125 3.876826 0.000000 20 H 2.246125 1.067401 3.876827 2.902052 0.000000 21 H 3.009104 3.009104 1.866593 3.917460 3.917460 22 O 2.261608 1.404623 2.081173 3.322509 2.064994 23 O 1.404623 2.261608 2.081173 2.064994 3.322509 21 22 23 21 H 0.000000 22 O 2.083108 0.000000 23 O 2.083108 2.334510 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): 1.8392756 0.9852888 0.9224067 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 375.1936273493 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460089039490E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 0.005456493 -0.000407076 0.003683464 2 1 0.000836118 -0.000042266 0.000571007 3 6 0.001062982 -0.000064935 0.000470728 4 1 0.000017212 0.000004129 -0.000009736 5 6 0.001063026 0.000064941 0.000470759 6 1 0.000017219 -0.000004129 -0.000009731 7 6 0.005456581 0.000407091 0.003683530 8 1 0.000836130 0.000042268 0.000571015 9 6 0.001982561 0.000009151 0.000949421 10 1 -0.000248389 -0.000041305 0.000195699 11 1 0.000198437 0.000010161 -0.000351535 12 6 0.001982516 -0.000009151 0.000949383 13 1 -0.000248393 0.000041304 0.000195693 14 1 0.000198433 -0.000010161 -0.000351538 15 6 -0.000855292 -0.000000017 0.000596379 16 6 -0.005500939 -0.000016313 -0.004283099 17 6 -0.005500932 0.000016332 -0.004283090 18 1 -0.000124577 -0.000000006 0.000262523 19 1 -0.000483528 0.000002427 -0.000377237 20 1 -0.000483531 -0.000002424 -0.000377241 21 1 0.000143276 0.000000002 0.000001183 22 8 -0.002902665 0.000040461 -0.001278745 23 8 -0.002902740 -0.000040483 -0.001278829 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500939 RMS 0.001790698 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003791881 at pt 71 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.38311 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276106 -1.418329 0.474400 2 1 0 1.200475 -2.501707 0.400599 3 6 0 0.657928 -0.730807 1.448304 4 1 0 0.078645 -1.227160 2.223628 5 6 0 0.657920 0.730786 1.448314 6 1 0 0.078634 1.227122 2.223645 7 6 0 1.276091 1.418327 0.474418 8 1 0 1.200448 2.501705 0.400632 9 6 0 2.160289 0.771864 -0.552225 10 1 0 1.902573 1.145436 -1.562935 11 1 0 3.198009 1.127976 -0.366279 12 6 0 2.160299 -0.771843 -0.552234 13 1 0 1.902591 -1.145407 -1.562949 14 1 0 3.198023 -1.127944 -0.366289 15 6 0 -2.396306 -0.000009 0.341715 16 6 0 -0.826475 0.672879 -1.181334 17 6 0 -0.826470 -0.672863 -1.181344 18 1 0 -3.454030 -0.000011 0.048243 19 1 0 -0.313024 1.451037 -1.701029 20 1 0 -0.313012 -1.451009 -1.701051 21 1 0 -2.186297 -0.000017 1.418357 22 8 0 -1.757318 -1.167205 -0.252916 23 8 0 -1.757326 1.167200 -0.252897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088520 0.000000 3 C 1.342878 2.127941 0.000000 4 H 2.128440 2.491266 1.087686 0.000000 5 C 2.439130 3.441087 1.461592 2.184084 0.000000 6 H 3.390016 4.299557 2.184084 2.454282 1.087686 7 C 2.836655 3.921458 2.439130 3.390016 1.342878 8 H 3.921458 5.003412 3.441087 4.299557 2.127941 9 C 2.575399 3.541946 2.918429 4.004335 2.502190 10 H 3.334079 4.201198 3.759919 4.826384 3.284618 11 H 3.299109 4.213412 3.633152 4.688786 3.146833 12 C 1.501239 2.195811 2.502190 3.499429 2.918428 13 H 2.148897 2.487576 3.284619 4.203763 3.759921 14 H 2.117745 2.542742 3.146831 4.055617 3.633150 15 C 3.939016 4.381643 3.329707 3.342586 3.329703 16 C 3.396388 4.085222 3.329982 4.002894 3.020237 17 C 2.778135 3.155269 3.020239 3.566555 3.329977 18 H 4.956554 5.295947 4.404819 4.326430 4.404815 19 H 3.935872 4.725644 3.952403 4.767502 3.373404 20 H 2.694243 2.794913 3.373403 3.950520 3.952396 21 H 3.858873 4.331802 2.936761 2.698945 2.936757 22 O 3.129491 3.310063 2.986303 3.083444 3.511399 23 O 4.051621 4.757785 3.511405 3.903451 2.986301 6 7 8 9 10 6 H 0.000000 7 C 2.128440 0.000000 8 H 2.491266 1.088520 0.000000 9 C 3.499429 1.501239 2.195811 0.000000 10 H 4.203762 2.148897 2.487577 1.107930 0.000000 11 H 4.055618 2.117745 2.542741 1.112768 1.763645 12 C 4.004335 2.575399 3.541946 1.543706 2.182635 13 H 4.826386 3.334081 4.201200 2.182635 2.290843 14 H 4.688782 3.299106 4.213410 2.172724 2.877222 15 C 3.342580 3.939009 4.381631 4.707173 4.839432 16 C 3.566551 2.778127 3.155256 3.053906 2.795825 17 C 4.002887 3.396378 4.085208 3.376945 3.301439 18 H 4.326424 4.956546 5.295935 5.698854 5.709741 19 H 3.950519 2.694240 2.794903 2.810393 2.240833 20 H 4.767495 3.935860 4.725630 3.518264 3.416053 21 H 2.698939 3.858866 4.331792 4.834440 5.188355 22 O 3.903444 4.051612 4.757773 4.381463 4.523192 23 O 3.083440 3.129484 3.310050 3.948873 3.887356 11 12 13 14 15 11 H 0.000000 12 C 2.172724 0.000000 13 H 2.877220 1.107930 0.000000 14 H 2.255920 1.112768 1.763645 0.000000 15 C 5.750649 4.707178 4.839441 5.750654 0.000000 16 C 4.131332 3.376953 3.301454 4.483731 2.288411 17 C 4.483724 3.053910 2.795835 4.131338 2.288411 18 H 6.759719 5.698859 5.709751 6.759724 1.097682 19 H 3.770050 3.518274 3.416070 4.556328 3.258589 20 H 4.556319 2.810394 2.240839 3.770056 3.258589 21 H 5.783428 4.834443 5.188362 5.783431 1.096934 22 O 5.462231 3.948876 3.887363 4.956793 1.457476 23 O 4.956787 4.381469 4.523204 5.462236 1.457476 16 17 18 19 20 16 C 0.000000 17 C 1.345742 0.000000 18 H 2.978033 2.978034 0.000000 19 H 1.067355 2.246030 3.877037 0.000000 20 H 2.246030 1.067355 3.877037 2.902046 0.000000 21 H 3.010033 3.010033 1.866645 3.917306 3.917305 22 O 2.261490 1.404575 2.081315 3.322380 2.064863 23 O 1.404575 2.261490 2.081315 2.064863 3.322380 21 22 23 21 H 0.000000 22 O 2.083148 0.000000 23 O 2.083148 2.334404 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340255 0.9779312 0.9170045 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 374.6973118944 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471310558594E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=3.06D-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 0.004820409 -0.000291372 0.003211219 2 1 0.000727316 -0.000022815 0.000495697 3 6 0.001137930 -0.000050107 0.000493713 4 1 0.000039161 0.000002739 0.000002125 5 6 0.001137970 0.000050114 0.000493739 6 1 0.000039166 -0.000002738 0.000002130 7 6 0.004820484 0.000291385 0.003211275 8 1 0.000727327 0.000022816 0.000495703 9 6 0.001885834 0.000008476 0.000902168 10 1 -0.000193679 -0.000035360 0.000181634 11 1 0.000177893 0.000009107 -0.000289777 12 6 0.001885796 -0.000008477 0.000902136 13 1 -0.000193683 0.000035359 0.000181630 14 1 0.000177889 -0.000009108 -0.000289780 15 6 -0.000776150 -0.000000015 0.000562011 16 6 -0.004930335 -0.000010853 -0.003734864 17 6 -0.004930334 0.000010869 -0.003734864 18 1 -0.000114299 -0.000000005 0.000262552 19 1 -0.000448673 0.000001285 -0.000346067 20 1 -0.000448675 -0.000001283 -0.000346069 21 1 0.000151548 0.000000002 -0.000005581 22 8 -0.002846413 0.000032798 -0.001325328 23 8 -0.002846482 -0.000032815 -0.001325402 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930335 RMS 0.001610289 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003914655 at pt 71 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64096 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289362 -1.419030 0.483109 2 1 0 1.223912 -2.503563 0.416428 3 6 0 0.661302 -0.730877 1.449859 4 1 0 0.080272 -1.227103 2.223983 5 6 0 0.661294 0.730856 1.449868 6 1 0 0.080261 1.227066 2.224000 7 6 0 1.289347 1.419028 0.483127 8 1 0 1.223886 2.503561 0.416461 9 6 0 2.165620 0.771829 -0.549622 10 1 0 1.896457 1.144580 -1.557865 11 1 0 3.204922 1.128559 -0.375182 12 6 0 2.165630 -0.771808 -0.549631 13 1 0 1.896474 -1.144551 -1.557878 14 1 0 3.204936 -1.128527 -0.375192 15 6 0 -2.398472 -0.000010 0.343312 16 6 0 -0.840096 0.672836 -1.191574 17 6 0 -0.840091 -0.672820 -1.191584 18 1 0 -3.458232 -0.000011 0.057251 19 1 0 -0.327856 1.451014 -1.712354 20 1 0 -0.327844 -1.450985 -1.712375 21 1 0 -2.180852 -0.000017 1.418460 22 8 0 -1.763497 -1.167162 -0.255838 23 8 0 -1.763505 1.167157 -0.255819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088550 0.000000 3 C 1.342617 2.127657 0.000000 4 H 2.128234 2.490887 1.087706 0.000000 5 C 2.439489 3.441803 1.461734 2.184135 0.000000 6 H 3.390347 4.300331 2.184135 2.454169 1.087706 7 C 2.838059 3.923704 2.439489 3.390347 1.342617 8 H 3.923704 5.007125 3.441803 4.300331 2.127657 9 C 2.575699 3.542353 2.918737 4.004659 2.502526 10 H 3.332602 4.202273 3.753578 4.819314 3.277690 11 H 3.300946 4.212287 3.641192 4.697685 3.155791 12 C 1.501097 2.195240 2.502526 3.499849 2.918736 13 H 2.146987 2.489406 3.277691 4.196175 3.753580 14 H 2.119078 2.538078 3.155789 4.065581 3.641190 15 C 3.953895 4.403952 3.334791 3.344676 3.334787 16 C 3.422727 4.115254 3.346905 4.015331 3.038875 17 C 2.809982 3.193342 3.038877 3.580559 3.346900 18 H 4.973391 5.321584 4.409544 4.326835 4.409541 19 H 3.958864 4.751671 3.967199 4.778455 3.390677 20 H 2.726999 2.836841 3.390676 3.963786 3.967192 21 H 3.864048 4.343297 2.934788 2.695792 2.934785 22 O 3.151099 3.341036 2.996563 3.090727 3.520159 23 O 4.068707 4.780247 3.520165 3.909145 2.996561 6 7 8 9 10 6 H 0.000000 7 C 2.128234 0.000000 8 H 2.490887 1.088550 0.000000 9 C 3.499849 1.501097 2.195240 0.000000 10 H 4.196174 2.146987 2.489407 1.108127 0.000000 11 H 4.065582 2.119078 2.538077 1.112580 1.763824 12 C 4.004659 2.575699 3.542353 1.543637 2.182094 13 H 4.819316 3.332603 4.202275 2.182094 2.289131 14 H 4.697682 3.300944 4.212285 2.173006 2.877125 15 C 3.344670 3.953888 4.403941 4.714234 4.834354 16 C 3.580555 2.809974 3.193329 3.075099 2.800970 17 C 4.015325 3.422717 4.115241 3.396089 3.305419 18 H 4.326829 4.973384 5.321572 5.708918 5.708886 19 H 3.963785 2.726996 2.836831 2.833842 2.250631 20 H 4.778447 3.958853 4.751657 3.536985 3.421746 21 H 2.695786 3.864042 4.343288 4.833313 5.176202 22 O 3.909139 4.068698 4.780235 4.391350 4.520474 23 O 3.090722 3.151093 3.341024 3.959877 3.884733 11 12 13 14 15 11 H 0.000000 12 C 2.173007 0.000000 13 H 2.877123 1.108127 0.000000 14 H 2.257087 1.112580 1.763824 0.000000 15 C 5.760896 4.714239 4.834363 5.760901 0.000000 16 C 4.151668 3.396097 3.305434 4.502629 2.288478 17 C 4.502622 3.075103 2.800980 4.151675 2.288478 18 H 6.771875 5.708922 5.708896 6.771880 1.097689 19 H 3.791111 3.536995 3.421763 4.574128 3.258631 20 H 4.574120 2.833843 2.250636 3.791117 3.258631 21 H 5.787694 4.833316 5.176209 5.787697 1.096951 22 O 5.474464 3.959880 3.884740 4.970016 1.457539 23 O 4.970010 4.391356 4.520486 5.474469 1.457539 16 17 18 19 20 16 C 0.000000 17 C 1.345656 0.000000 18 H 2.977738 2.977738 0.000000 19 H 1.067315 2.245941 3.877657 0.000000 20 H 2.245941 1.067315 3.877658 2.901999 0.000000 21 H 3.010421 3.010421 1.866705 3.916769 3.916768 22 O 2.261385 1.404519 2.081440 3.322250 2.064740 23 O 1.404519 2.261385 2.081440 2.064740 3.322250 21 22 23 21 H 0.000000 22 O 2.083191 0.000000 23 O 2.083191 2.334319 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): 1.8289757 0.9704259 0.9114496 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 374.1951879908 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481347807695E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 0.004239693 -0.000205506 0.002783082 2 1 0.000626469 -0.000009126 0.000425306 3 6 0.001199760 -0.000038603 0.000517665 4 1 0.000057336 0.000001951 0.000012817 5 6 0.001199792 0.000038612 0.000517687 6 1 0.000057341 -0.000001950 0.000012820 7 6 0.004239758 0.000205516 0.002783129 8 1 0.000626479 0.000009126 0.000425312 9 6 0.001788079 0.000008041 0.000857759 10 1 -0.000144814 -0.000029998 0.000166611 11 1 0.000160616 0.000007961 -0.000233849 12 6 0.001788045 -0.000008043 0.000857730 13 1 -0.000144818 0.000029997 0.000166607 14 1 0.000160612 -0.000007962 -0.000233852 15 6 -0.000704807 -0.000000013 0.000525175 16 6 -0.004414667 -0.000007202 -0.003255767 17 6 -0.004414662 0.000007215 -0.003255762 18 1 -0.000103370 -0.000000005 0.000259483 19 1 -0.000412994 0.000000436 -0.000314128 20 1 -0.000412997 -0.000000435 -0.000314131 21 1 0.000155982 0.000000002 -0.000012612 22 8 -0.002773385 0.000026036 -0.001345510 23 8 -0.002773446 -0.000026050 -0.001345572 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414667 RMS 0.001448750 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964420 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.89880 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302372 -1.419576 0.491524 2 1 0 1.246393 -2.505055 0.431532 3 6 0 0.665256 -0.730929 1.451665 4 1 0 0.082744 -1.227058 2.224758 5 6 0 0.665249 0.730908 1.451675 6 1 0 0.082732 1.227021 2.224775 7 6 0 1.302357 1.419574 0.491543 8 1 0 1.246367 2.505053 0.431565 9 6 0 2.171267 0.771796 -0.546857 10 1 0 1.891419 1.143784 -1.552669 11 1 0 3.211909 1.129128 -0.383116 12 6 0 2.171277 -0.771775 -0.546866 13 1 0 1.891436 -1.143755 -1.552682 14 1 0 3.211922 -1.129096 -0.383126 15 6 0 -2.400672 -0.000010 0.344971 16 6 0 -0.853730 0.672802 -1.201559 17 6 0 -0.853724 -0.672786 -1.201570 18 1 0 -3.462611 -0.000011 0.067120 19 1 0 -0.343056 1.450976 -1.723811 20 1 0 -0.343044 -1.450947 -1.723833 21 1 0 -2.174646 -0.000017 1.418415 22 8 0 -1.770202 -1.167130 -0.259128 23 8 0 -1.770210 1.167125 -0.259110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088576 0.000000 3 C 1.342393 2.127419 0.000000 4 H 2.128063 2.490585 1.087721 0.000000 5 C 2.439753 3.442365 1.461838 2.184171 0.000000 6 H 3.390598 4.300955 2.184171 2.454080 1.087721 7 C 2.839149 3.925486 2.439753 3.390598 1.342393 8 H 3.925486 5.010108 3.442365 4.300955 2.127419 9 C 2.575913 3.542653 2.918963 4.004897 2.502777 10 H 3.331143 4.203229 3.747539 4.812603 3.271091 11 H 3.302608 4.211198 3.648517 4.705773 3.163939 12 C 1.500965 2.194751 2.502777 3.500165 2.918963 13 H 2.145193 2.491249 3.271092 4.188957 3.747541 14 H 2.120324 2.533818 3.163938 4.074606 3.648514 15 C 3.968524 4.425362 3.340499 3.347626 3.340495 16 C 3.448674 4.144427 3.364132 4.028164 3.057830 17 C 2.841305 3.230282 3.057832 3.594984 3.364126 18 H 4.990024 5.346284 4.414804 4.327884 4.414800 19 H 3.981860 4.777241 3.982594 4.790028 3.408649 20 H 2.759743 2.878028 3.408648 3.977787 3.982587 21 H 3.868324 4.353466 2.932641 2.692885 2.932638 22 O 3.172998 3.371483 3.008079 3.099466 3.529988 23 O 4.085980 4.802268 3.529994 3.916012 3.008077 6 7 8 9 10 6 H 0.000000 7 C 2.128063 0.000000 8 H 2.490585 1.088576 0.000000 9 C 3.500165 1.500965 2.194751 0.000000 10 H 4.188956 2.145193 2.491250 1.108308 0.000000 11 H 4.074607 2.120324 2.533817 1.112399 1.764018 12 C 4.004897 2.575912 3.542653 1.543571 2.181588 13 H 4.812606 3.331145 4.203231 2.181588 2.287540 14 H 4.705770 3.302606 4.211196 2.173284 2.877072 15 C 3.347621 3.968517 4.425351 4.721618 4.830254 16 C 3.594980 2.841298 3.230270 3.096618 2.807302 17 C 4.028158 3.448664 4.144415 3.415559 3.310439 18 H 4.327879 4.990018 5.346274 5.719549 5.709433 19 H 3.977786 2.759740 2.878018 2.858028 2.261976 20 H 4.790021 3.981849 4.777228 3.556349 3.428520 21 H 2.692879 3.868318 4.353457 4.831662 5.164156 22 O 3.916005 4.085971 4.802257 4.401977 4.518964 23 O 3.099462 3.172992 3.371472 3.971691 3.883473 11 12 13 14 15 11 H 0.000000 12 C 2.173284 0.000000 13 H 2.877070 1.108308 0.000000 14 H 2.258225 1.112399 1.764018 0.000000 15 C 5.771146 4.721622 4.830263 5.771151 0.000000 16 C 4.172229 3.415566 3.310454 4.521747 2.288551 17 C 4.521740 3.096622 2.807311 4.172236 2.288551 18 H 6.784311 5.719553 5.709442 6.784316 1.097686 19 H 3.812981 3.556359 3.428537 4.592611 3.258682 20 H 4.592602 2.858029 2.261981 3.812986 3.258682 21 H 5.790981 4.831665 5.164163 5.790984 1.096982 22 O 5.487221 3.971694 3.883480 4.983812 1.457600 23 O 4.983807 4.401983 4.518976 5.487226 1.457600 16 17 18 19 20 16 C 0.000000 17 C 1.345588 0.000000 18 H 2.978001 2.978001 0.000000 19 H 1.067281 2.245859 3.878714 0.000000 20 H 2.245859 1.067281 3.878715 2.901923 0.000000 21 H 3.010278 3.010278 1.866775 3.915826 3.915825 22 O 2.261293 1.404458 2.081551 3.322126 2.064629 23 O 1.404458 2.261294 2.081551 2.064629 3.322126 21 22 23 21 H 0.000000 22 O 2.083238 0.000000 23 O 2.083237 2.334254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241100 0.9627824 0.9057439 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 373.6871647929 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490323768183E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 0.003713877 -0.000142785 0.002398326 2 1 0.000534599 -0.000000297 0.000360714 3 6 0.001245870 -0.000029409 0.000541084 4 1 0.000072005 0.000001525 0.000022298 5 6 0.001245901 0.000029418 0.000541105 6 1 0.000072008 -0.000001524 0.000022301 7 6 0.003713932 0.000142793 0.002398365 8 1 0.000534607 0.000000297 0.000360719 9 6 0.001690216 0.000007494 0.000814575 10 1 -0.000102034 -0.000025173 0.000150998 11 1 0.000146172 0.000006855 -0.000184136 12 6 0.001690186 -0.000007496 0.000814550 13 1 -0.000102038 0.000025173 0.000150995 14 1 0.000146169 -0.000006856 -0.000184139 15 6 -0.000641705 -0.000000012 0.000485253 16 6 -0.003950770 -0.000004808 -0.002839043 17 6 -0.003950767 0.000004819 -0.002839042 18 1 -0.000091993 -0.000000005 0.000253262 19 1 -0.000377555 -0.000000197 -0.000282662 20 1 -0.000377557 0.000000199 -0.000282664 21 1 0.000156608 0.000000002 -0.000019801 22 8 -0.002683839 0.000020695 -0.001341503 23 8 -0.002683892 -0.000020706 -0.001341555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950770 RMS 0.001304500 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003942435 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15664 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315085 -1.419992 0.499610 2 1 0 1.267757 -2.506227 0.445778 3 6 0 0.669821 -0.730967 1.453753 4 1 0 0.086087 -1.227017 2.225990 5 6 0 0.669814 0.730946 1.453763 6 1 0 0.086076 1.226980 2.226007 7 6 0 1.315070 1.419990 0.499629 8 1 0 1.267732 2.506225 0.445811 9 6 0 2.177229 0.771765 -0.543929 10 1 0 1.887540 1.143050 -1.547394 11 1 0 3.218988 1.129673 -0.389999 12 6 0 2.177238 -0.771745 -0.543938 13 1 0 1.887556 -1.143021 -1.547407 14 1 0 3.219001 -1.129641 -0.390009 15 6 0 -2.402915 -0.000010 0.346672 16 6 0 -0.867366 0.672776 -1.211297 17 6 0 -0.867360 -0.672760 -1.211307 18 1 0 -3.467145 -0.000011 0.077789 19 1 0 -0.358528 1.450928 -1.735311 20 1 0 -0.358516 -1.450900 -1.735332 21 1 0 -2.167737 -0.000017 1.418194 22 8 0 -1.777423 -1.167107 -0.262769 23 8 0 -1.777432 1.167102 -0.262751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088597 0.000000 3 C 1.342203 2.127226 0.000000 4 H 2.127925 2.490357 1.087732 0.000000 5 C 2.439942 3.442798 1.461913 2.184192 0.000000 6 H 3.390778 4.301444 2.184192 2.453998 1.087732 7 C 2.839982 3.926871 2.439942 3.390778 1.342203 8 H 3.926871 5.012452 3.442798 4.301444 2.127226 9 C 2.576056 3.542865 2.919112 4.005054 2.502946 10 H 3.329731 4.204056 3.741879 4.806337 3.264908 11 H 3.304095 4.210177 3.655086 4.713010 3.171235 12 C 1.500841 2.194338 2.502946 3.500384 2.919112 13 H 2.143529 2.493044 3.264909 4.182210 3.741881 14 H 2.121467 2.529997 3.171234 4.082657 3.655084 15 C 3.982871 4.445760 3.346884 3.351494 3.346880 16 C 3.474186 4.172614 3.381705 4.041439 3.077149 17 C 2.872048 3.265924 3.077151 3.609886 3.381699 18 H 5.006396 5.369900 4.420640 4.329638 4.420636 19 H 4.004751 4.802190 3.998537 4.802185 3.427251 20 H 2.792286 2.918171 3.427250 3.992477 3.998530 21 H 3.871715 4.362259 2.930407 2.690314 2.930404 22 O 3.195118 3.401236 3.020872 3.109692 3.540912 23 O 4.103402 4.823747 3.540917 3.924072 3.020871 6 7 8 9 10 6 H 0.000000 7 C 2.127925 0.000000 8 H 2.490357 1.088597 0.000000 9 C 3.500384 1.500841 2.194338 0.000000 10 H 4.182209 2.143529 2.493045 1.108474 0.000000 11 H 4.082658 2.121468 2.529996 1.112229 1.764226 12 C 4.005054 2.576056 3.542865 1.543510 2.181121 13 H 4.806339 3.329733 4.204058 2.181121 2.286071 14 H 4.713007 3.304092 4.210175 2.173552 2.877056 15 C 3.351489 3.982865 4.445750 4.729326 4.827222 16 C 3.609883 2.872041 3.265912 3.118451 2.814893 17 C 4.041433 3.474177 4.172602 3.435341 3.316563 18 H 4.329633 5.006389 5.369890 5.730718 5.711432 19 H 3.992476 2.792283 2.918162 2.882831 2.274846 20 H 4.802178 4.004741 4.802177 3.576267 3.436373 21 H 2.690308 3.871709 4.362250 4.829524 5.152337 22 O 3.924066 4.103394 4.823736 4.413338 4.518743 23 O 3.109688 3.195113 3.401225 3.984306 3.883671 11 12 13 14 15 11 H 0.000000 12 C 2.173552 0.000000 13 H 2.877054 1.108474 0.000000 14 H 2.259314 1.112229 1.764227 0.000000 15 C 5.781406 4.729330 4.827231 5.781411 0.000000 16 C 4.193038 3.435349 3.316577 4.541103 2.288629 17 C 4.541096 3.118455 2.814902 4.193044 2.288629 18 H 6.797013 5.730722 5.711441 6.797017 1.097671 19 H 3.835582 3.576277 3.436390 4.611712 3.258741 20 H 4.611703 2.882832 2.274851 3.835587 3.258741 21 H 5.793321 4.829527 5.152344 5.793324 1.097026 22 O 5.500501 3.984309 3.883678 4.998185 1.457661 23 O 4.998180 4.413345 4.518756 5.500506 1.457661 16 17 18 19 20 16 C 0.000000 17 C 1.345536 0.000000 18 H 2.978798 2.978798 0.000000 19 H 1.067252 2.245783 3.880213 0.000000 20 H 2.245783 1.067252 3.880214 2.901828 0.000000 21 H 3.009624 3.009624 1.866854 3.914469 3.914469 22 O 2.261212 1.404393 2.081646 3.322010 2.064529 23 O 1.404393 2.261212 2.081646 2.064529 3.322010 21 22 23 21 H 0.000000 22 O 2.083286 0.000000 23 O 2.083286 2.334209 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194131 0.9550150 0.8998943 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 373.1734338506 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498354016659E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 0.003242158 -0.000097702 0.002056101 2 1 0.000452338 0.000004664 0.000302549 3 6 0.001274640 -0.000021899 0.000562049 4 1 0.000083368 0.000001295 0.000030464 5 6 0.001274665 0.000021907 0.000562065 6 1 0.000083372 -0.000001294 0.000030466 7 6 0.003242208 0.000097708 0.002056134 8 1 0.000452346 -0.000004664 0.000302554 9 6 0.001592610 0.000006711 0.000771344 10 1 -0.000065444 -0.000020859 0.000135252 11 1 0.000134054 0.000005853 -0.000140865 12 6 0.001592584 -0.000006713 0.000771322 13 1 -0.000065448 0.000020858 0.000135249 14 1 0.000134051 -0.000005854 -0.000140867 15 6 -0.000587011 -0.000000011 0.000442027 16 6 -0.003534983 -0.000003269 -0.002477845 17 6 -0.003534979 0.000003277 -0.002477842 18 1 -0.000080449 -0.000000004 0.000243948 19 1 -0.000343171 -0.000000665 -0.000252575 20 1 -0.000343173 0.000000667 -0.000252577 21 1 0.000153595 0.000000001 -0.000026955 22 8 -0.002578643 0.000016923 -0.001315979 23 8 -0.002578688 -0.000016932 -0.001316021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534983 RMS 0.001175850 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003871409 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.41448 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327458 -1.420303 0.507337 2 1 0 1.287881 -2.507127 0.459063 3 6 0 0.675008 -0.730993 1.456145 4 1 0 0.090312 -1.226975 2.227710 5 6 0 0.675001 0.730972 1.456155 6 1 0 0.090301 1.226938 2.227727 7 6 0 1.327443 1.420302 0.507356 8 1 0 1.287855 2.507125 0.459097 9 6 0 2.183496 0.771738 -0.540841 10 1 0 1.884869 1.142377 -1.542087 11 1 0 3.226174 1.130184 -0.395779 12 6 0 2.183505 -0.771717 -0.540850 13 1 0 1.884886 -1.142348 -1.542101 14 1 0 3.226187 -1.130153 -0.395789 15 6 0 -2.405212 -0.000010 0.348386 16 6 0 -0.880990 0.672756 -1.220794 17 6 0 -0.880985 -0.672739 -1.220804 18 1 0 -3.471807 -0.000012 0.089153 19 1 0 -0.374183 1.450873 -1.746773 20 1 0 -0.374171 -1.450845 -1.746794 21 1 0 -2.160219 -0.000017 1.417764 22 8 0 -1.785138 -1.167093 -0.266733 23 8 0 -1.785146 1.167088 -0.266714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088615 0.000000 3 C 1.342042 2.127073 0.000000 4 H 2.127813 2.490195 1.087741 0.000000 5 C 2.440070 3.443123 1.461965 2.184197 0.000000 6 H 3.390898 4.301815 2.184197 2.453914 1.087741 7 C 2.840605 3.927925 2.440070 3.390898 1.342042 8 H 3.927925 5.014252 3.443123 4.301815 2.127073 9 C 2.576145 3.543005 2.919194 4.005141 2.503041 10 H 3.328390 4.204745 3.736667 4.800588 3.259217 11 H 3.305409 4.209248 3.660881 4.719378 3.177659 12 C 1.500726 2.193996 2.503041 3.500521 2.919193 13 H 2.142005 2.494733 3.259218 4.176019 3.736669 14 H 2.122498 2.526630 3.177657 4.089723 3.660879 15 C 3.996914 4.465066 3.353985 3.356328 3.353982 16 C 3.499225 4.199711 3.399654 4.055193 3.096862 17 C 2.902162 3.300138 3.096864 3.625306 3.399648 18 H 5.022454 5.392318 4.427084 4.332154 4.427081 19 H 4.027437 4.826379 4.014975 4.814887 3.446417 20 H 2.824461 2.957018 3.446416 4.007810 4.014968 21 H 3.874271 4.369680 2.928192 2.688183 2.928189 22 O 3.217383 3.430148 3.034931 3.121401 3.552925 23 O 4.120929 4.844595 3.552930 3.933324 3.034930 6 7 8 9 10 6 H 0.000000 7 C 2.127813 0.000000 8 H 2.490195 1.088615 0.000000 9 C 3.500521 1.500726 2.193996 0.000000 10 H 4.176019 2.142005 2.494735 1.108623 0.000000 11 H 4.089724 2.122498 2.526629 1.112072 1.764446 12 C 4.005140 2.576145 3.543005 1.543454 2.180691 13 H 4.800590 3.328392 4.204747 2.180691 2.284726 14 H 4.719375 3.305407 4.209246 2.173806 2.877069 15 C 3.356323 3.996907 4.465056 4.737357 4.825322 16 C 3.625303 2.902155 3.300127 3.140574 2.823784 17 C 4.055187 3.499216 4.199699 3.455417 3.323826 18 H 4.332149 5.022448 5.392308 5.742381 5.714891 19 H 4.007810 2.824458 2.957008 2.908129 2.289189 20 H 4.814881 4.027427 4.826367 3.596645 3.445282 21 H 2.688177 3.874266 4.369671 4.826966 5.140868 22 O 3.933317 4.120920 4.844584 4.425409 4.519860 23 O 3.121398 3.217377 3.430137 3.997695 3.885383 11 12 13 14 15 11 H 0.000000 12 C 2.173806 0.000000 13 H 2.877067 1.108623 0.000000 14 H 2.260337 1.112072 1.764446 0.000000 15 C 5.791685 4.737361 4.825331 5.791690 0.000000 16 C 4.214106 3.455424 3.323840 4.560704 2.288709 17 C 4.560697 3.140578 2.823793 4.214112 2.288709 18 H 6.809952 5.742385 5.714900 6.809957 1.097646 19 H 3.858834 3.596655 3.445299 4.631362 3.258808 20 H 4.631354 2.908130 2.289194 3.858839 3.258808 21 H 5.794784 4.826969 5.140875 5.794787 1.097083 22 O 5.514289 3.997698 3.885389 5.013122 1.457719 23 O 5.013118 4.425416 4.519872 5.514294 1.457719 16 17 18 19 20 16 C 0.000000 17 C 1.345495 0.000000 18 H 2.980085 2.980085 0.000000 19 H 1.067227 2.245712 3.882134 0.000000 20 H 2.245712 1.067227 3.882134 2.901718 0.000000 21 H 3.008494 3.008494 1.866941 3.912710 3.912710 22 O 2.261141 1.404325 2.081727 3.321906 2.064443 23 O 1.404326 2.261141 2.081727 2.064443 3.321906 21 22 23 21 H 0.000000 22 O 2.083334 0.000000 23 O 2.083334 2.334180 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148714 0.9471423 0.8939128 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 372.6544837388 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505545046418E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 0.002823172 -0.000065871 0.001755254 2 1 0.000379967 0.000006775 0.000251188 3 6 0.001285442 -0.000015718 0.000578495 4 1 0.000091625 0.000001167 0.000037197 5 6 0.001285465 0.000015726 0.000578509 6 1 0.000091629 -0.000001166 0.000037199 7 6 0.002823215 0.000065876 0.001755282 8 1 0.000379974 -0.000006775 0.000251192 9 6 0.001495337 0.000005694 0.000727252 10 1 -0.000035005 -0.000017040 0.000119837 11 1 0.000123720 0.000004978 -0.000104092 12 6 0.001495314 -0.000005696 0.000727233 13 1 -0.000035008 0.000017040 0.000119834 14 1 0.000123718 -0.000004980 -0.000104095 15 6 -0.000540601 -0.000000010 0.000395716 16 6 -0.003163315 -0.000002300 -0.002165502 17 6 -0.003163311 0.000002307 -0.002165501 18 1 -0.000069090 -0.000000003 0.000231750 19 1 -0.000310454 -0.000001003 -0.000224481 20 1 -0.000310454 0.000001004 -0.000224481 21 1 0.000147260 0.000000002 -0.000033792 22 8 -0.002459280 0.000014609 -0.001271978 23 8 -0.002459318 -0.000014617 -0.001272014 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163315 RMS 0.001061055 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003796239 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.67231 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339458 -1.420532 0.514687 2 1 0 1.306689 -2.507803 0.471322 3 6 0 0.680812 -0.731010 1.458856 4 1 0 0.095407 -1.226929 2.229934 5 6 0 0.680805 0.730989 1.458866 6 1 0 0.095396 1.226892 2.229951 7 6 0 1.339444 1.420530 0.514706 8 1 0 1.306664 2.507802 0.471356 9 6 0 2.190049 0.771713 -0.537607 10 1 0 1.883418 1.141766 -1.536797 11 1 0 3.233474 1.130657 -0.400441 12 6 0 2.190059 -0.771692 -0.537616 13 1 0 1.883435 -1.141737 -1.536811 14 1 0 3.233487 -1.130626 -0.400451 15 6 0 -2.407578 -0.000010 0.350079 16 6 0 -0.894589 0.672740 -1.230058 17 6 0 -0.894584 -0.672723 -1.230069 18 1 0 -3.476571 -0.000012 0.101074 19 1 0 -0.389940 1.450814 -1.758130 20 1 0 -0.389928 -1.450785 -1.758151 21 1 0 -2.152221 -0.000017 1.417098 22 8 0 -1.793306 -1.167084 -0.270982 23 8 0 -1.793314 1.167079 -0.270964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088629 0.000000 3 C 1.341906 2.126955 0.000000 4 H 2.127725 2.490091 1.087747 0.000000 5 C 2.440152 3.443363 1.461999 2.184188 0.000000 6 H 3.390969 4.302087 2.184188 2.453821 1.087747 7 C 2.841061 3.928709 2.440152 3.390969 1.341906 8 H 3.928709 5.015604 3.443363 4.302087 2.126955 9 C 2.576192 3.543090 2.919219 4.005169 2.503075 10 H 3.327138 4.205296 3.731956 4.795410 3.254077 11 H 3.306557 4.208428 3.665907 4.724886 3.183218 12 C 1.500619 2.193714 2.503075 3.500591 2.919219 13 H 2.140626 2.496271 3.254078 4.170451 3.731957 14 H 2.123410 2.523719 3.183217 4.095820 3.665905 15 C 4.010643 4.483247 3.361830 3.362160 3.361826 16 C 3.523761 4.225656 3.417991 4.069445 3.116982 17 C 2.931609 3.332844 3.116984 3.641269 3.417986 18 H 5.038164 5.413472 4.434159 4.335482 4.434156 19 H 4.049832 4.849706 4.031856 4.828097 3.466079 20 H 2.856131 2.994386 3.466078 4.023740 4.031850 21 H 3.876084 4.375790 2.926118 2.686605 2.926115 22 O 3.239710 3.458107 3.050207 3.134549 3.565990 23 O 4.138507 4.864747 3.565995 3.943734 3.050206 6 7 8 9 10 6 H 0.000000 7 C 2.127725 0.000000 8 H 2.490091 1.088629 0.000000 9 C 3.500591 1.500619 2.193714 0.000000 10 H 4.170450 2.140626 2.496272 1.108757 0.000000 11 H 4.095821 2.123410 2.523718 1.111931 1.764675 12 C 4.005169 2.576192 3.543090 1.543405 2.180301 13 H 4.795412 3.327140 4.205298 2.180301 2.283504 14 H 4.724883 3.306555 4.208426 2.174044 2.877105 15 C 3.362155 4.010637 4.483237 4.745705 4.824583 16 C 3.641266 2.931603 3.332833 3.162954 2.833973 17 C 4.069439 3.523752 4.225645 3.475753 3.332229 18 H 4.335478 5.038158 5.413462 5.754482 5.719770 19 H 4.023740 2.856128 2.994377 2.933802 2.304920 20 H 4.828090 4.049822 4.849694 3.617390 3.455202 21 H 2.686600 3.876079 4.375782 4.824080 5.129868 22 O 3.943727 4.138499 4.864736 4.438146 4.522320 23 O 3.134547 3.239705 3.458098 4.011808 3.888616 11 12 13 14 15 11 H 0.000000 12 C 2.174044 0.000000 13 H 2.877103 1.108757 0.000000 14 H 2.261283 1.111931 1.764675 0.000000 15 C 5.801995 4.745709 4.824592 5.802000 0.000000 16 C 4.235429 3.475761 3.332243 4.580544 2.288790 17 C 4.580537 3.162958 2.833982 4.235435 2.288790 18 H 6.823096 5.754486 5.719779 6.823100 1.097611 19 H 3.882646 3.617399 3.455219 4.651488 3.258880 20 H 4.651479 2.933803 2.304925 3.882652 3.258880 21 H 5.795479 4.824084 5.129875 5.795482 1.097149 22 O 5.528552 4.011810 3.888622 5.028592 1.457776 23 O 5.028587 4.438153 4.522332 5.528557 1.457776 16 17 18 19 20 16 C 0.000000 17 C 1.345463 0.000000 18 H 2.981801 2.981801 0.000000 19 H 1.067207 2.245646 3.884434 0.000000 20 H 2.245646 1.067207 3.884435 2.901599 0.000000 21 H 3.006938 3.006938 1.867036 3.910578 3.910577 22 O 2.261077 1.404258 2.081794 3.321812 2.064371 23 O 1.404258 2.261077 2.081794 2.064371 3.321812 21 22 23 21 H 0.000000 22 O 2.083382 0.000000 23 O 2.083382 2.334163 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104730 0.9391865 0.8878153 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 372.1310627759 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511992936537E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 0.002454840 -0.000043832 0.001494107 2 1 0.000317413 0.000006995 0.000206754 3 6 0.001278600 -0.000010698 0.000588568 4 1 0.000096998 0.000001080 0.000042407 5 6 0.001278620 0.000010705 0.000588581 6 1 0.000097001 -0.000001079 0.000042409 7 6 0.002454877 0.000043837 0.001494131 8 1 0.000317420 -0.000006995 0.000206757 9 6 0.001398401 0.000004559 0.000681933 10 1 -0.000010518 -0.000013704 0.000105192 11 1 0.000114646 0.000004225 -0.000073681 12 6 0.001398381 -0.000004561 0.000681917 13 1 -0.000010521 0.000013704 0.000105190 14 1 0.000114644 -0.000004226 -0.000073683 15 6 -0.000502033 -0.000000008 0.000346975 16 6 -0.002831626 -0.000001703 -0.001895706 17 6 -0.002831622 0.000001709 -0.001895704 18 1 -0.000058301 -0.000000003 0.000217015 19 1 -0.000279822 -0.000001234 -0.000198740 20 1 -0.000279823 0.000001235 -0.000198740 21 1 0.000138056 0.000000001 -0.000039987 22 8 -0.002327801 0.000013473 -0.001212834 23 8 -0.002327832 -0.000013479 -0.001212861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831626 RMS 0.000958389 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003776678 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.93015 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351071 -1.420695 0.521655 2 1 0 1.324163 -2.508301 0.482535 3 6 0 0.687210 -0.731020 1.461889 4 1 0 0.101341 -1.226878 2.232660 5 6 0 0.687203 0.731000 1.461899 6 1 0 0.101330 1.226841 2.232677 7 6 0 1.351057 1.420693 0.521674 8 1 0 1.324138 2.508299 0.482569 9 6 0 2.196865 0.771691 -0.534244 10 1 0 1.883153 1.141216 -1.531561 11 1 0 3.240888 1.131088 -0.404016 12 6 0 2.196874 -0.771670 -0.534253 13 1 0 1.883169 -1.141187 -1.531576 14 1 0 3.240901 -1.131057 -0.404026 15 6 0 -2.410035 -0.000010 0.351711 16 6 0 -0.908149 0.672727 -1.239099 17 6 0 -0.908143 -0.672711 -1.239109 18 1 0 -3.481414 -0.000012 0.113380 19 1 0 -0.405729 1.450750 -1.769333 20 1 0 -0.405717 -1.450722 -1.769355 21 1 0 -2.143900 -0.000017 1.416170 22 8 0 -1.801877 -1.167079 -0.275473 23 8 0 -1.801886 1.167074 -0.275455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088642 0.000000 3 C 1.341791 2.126868 0.000000 4 H 2.127658 2.490035 1.087752 0.000000 5 C 2.440199 3.443536 1.462020 2.184168 0.000000 6 H 3.391002 4.302278 2.184168 2.453718 1.087752 7 C 2.841389 3.929281 2.440199 3.391002 1.341791 8 H 3.929281 5.016600 3.443536 4.302278 2.126868 9 C 2.576208 3.543133 2.919203 4.005153 2.503062 10 H 3.325988 4.205714 3.727773 4.790833 3.249520 11 H 3.307548 4.207726 3.670194 4.729568 3.187949 12 C 1.500519 2.193483 2.503062 3.500611 2.919203 13 H 2.139394 2.497625 3.249521 4.165540 3.727775 14 H 2.124202 2.521245 3.187947 4.100991 3.670191 15 C 4.024071 4.500319 3.370430 3.369003 3.370427 16 C 3.547780 4.250433 3.436716 4.084198 3.137504 17 C 2.960375 3.364022 3.137506 3.657778 3.436711 18 H 5.053508 5.433356 4.441877 4.339663 4.441875 19 H 4.071876 4.872117 4.049128 4.841772 3.486173 20 H 2.887201 3.030176 3.486172 4.040215 4.049121 21 H 3.877281 4.380711 2.924319 2.685694 2.924316 22 O 3.262026 3.485050 3.066615 3.149055 3.580040 23 O 4.156088 4.884169 3.580045 3.955239 3.066614 6 7 8 9 10 6 H 0.000000 7 C 2.127658 0.000000 8 H 2.490035 1.088642 0.000000 9 C 3.500611 1.500519 2.193483 0.000000 10 H 4.165539 2.139394 2.497626 1.108876 0.000000 11 H 4.100993 2.124202 2.521244 1.111805 1.764909 12 C 4.005153 2.576208 3.543133 1.543361 2.179949 13 H 4.790835 3.325990 4.205716 2.179949 2.282403 14 H 4.729565 3.307546 4.207724 2.174262 2.877158 15 C 3.368999 4.024065 4.500310 4.754363 4.824995 16 C 3.657775 2.960369 3.364011 3.185549 2.845414 17 C 4.084193 3.547772 4.250421 3.496313 3.341735 18 H 4.339659 5.053502 5.433347 5.766957 5.725977 19 H 4.040214 2.887198 3.030167 2.959740 2.321924 20 H 4.841766 4.071866 4.872105 3.638413 3.466066 21 H 2.685689 3.877276 4.380702 4.820984 5.119443 22 O 3.955233 4.156080 4.884159 4.451486 4.526083 23 O 3.149052 3.262022 3.485041 4.026575 3.893326 11 12 13 14 15 11 H 0.000000 12 C 2.174262 0.000000 13 H 2.877156 1.108876 0.000000 14 H 2.262145 1.111805 1.764909 0.000000 15 C 5.812352 4.754367 4.825004 5.812356 0.000000 16 C 4.256990 3.496321 3.341749 4.600608 2.288867 17 C 4.600601 3.185553 2.845423 4.256996 2.288867 18 H 6.836405 5.766961 5.725986 6.836409 1.097567 19 H 3.906928 3.638422 3.466082 4.672013 3.258953 20 H 4.672004 2.959741 2.321928 3.906934 3.258953 21 H 5.795552 4.820988 5.119450 5.795555 1.097225 22 O 5.543246 4.026577 3.893331 5.044545 1.457830 23 O 5.044541 4.451492 4.526095 5.543251 1.457830 16 17 18 19 20 16 C 0.000000 17 C 1.345438 0.000000 18 H 2.983869 2.983869 0.000000 19 H 1.067190 2.245584 3.887050 0.000000 20 H 2.245584 1.067190 3.887051 2.901472 0.000000 21 H 3.005016 3.005016 1.867138 3.908120 3.908119 22 O 2.261020 1.404192 2.081850 3.321728 2.064315 23 O 1.404192 2.261020 2.081850 2.064315 3.321728 21 22 23 21 H 0.000000 22 O 2.083428 0.000000 23 O 2.083428 2.334153 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062079 0.9311718 0.8816203 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 371.6040941362 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517782555762E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 0.002134246 -0.000028891 0.001270343 2 1 0.000264295 0.000006151 0.000169099 3 6 0.001255267 -0.000006745 0.000590941 4 1 0.000099750 0.000001011 0.000046059 5 6 0.001255283 0.000006752 0.000590952 6 1 0.000099752 -0.000001010 0.000046061 7 6 0.002134279 0.000028895 0.001270365 8 1 0.000264300 -0.000006151 0.000169102 9 6 0.001301902 0.000003434 0.000635411 10 1 0.000008391 -0.000010873 0.000091680 11 1 0.000106383 0.000003565 -0.000049299 12 6 0.001301885 -0.000003435 0.000635398 13 1 0.000008389 0.000010873 0.000091678 14 1 0.000106381 -0.000003566 -0.000049301 15 6 -0.000470581 -0.000000008 0.000296809 16 6 -0.002535807 -0.000001333 -0.001662631 17 6 -0.002535804 0.000001338 -0.001662630 18 1 -0.000048443 -0.000000002 0.000200217 19 1 -0.000251526 -0.000001377 -0.000175507 20 1 -0.000251527 0.000001378 -0.000175507 21 1 0.000126553 0.000000001 -0.000045214 22 8 -0.002186671 0.000013174 -0.001142003 23 8 -0.002186697 -0.000013179 -0.001142025 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535807 RMS 0.000866209 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003863227 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.18800 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362301 -1.420810 0.528252 2 1 0 1.340345 -2.508661 0.492729 3 6 0 0.694164 -0.731026 1.465235 4 1 0 0.108059 -1.226821 2.235870 5 6 0 0.694157 0.731005 1.465245 6 1 0 0.108048 1.226784 2.235888 7 6 0 1.362287 1.420808 0.528271 8 1 0 1.340320 2.508660 0.492763 9 6 0 2.203910 0.771672 -0.530773 10 1 0 1.883999 1.140724 -1.526412 11 1 0 3.248410 1.131476 -0.406573 12 6 0 2.203919 -0.771651 -0.530782 13 1 0 1.884015 -1.140696 -1.526426 14 1 0 3.248423 -1.131444 -0.406584 15 6 0 -2.412609 -0.000010 0.353240 16 6 0 -0.921658 0.672718 -1.247928 17 6 0 -0.921653 -0.672701 -1.247938 18 1 0 -3.486317 -0.000012 0.125883 19 1 0 -0.421498 1.450684 -1.780350 20 1 0 -0.421486 -1.450655 -1.780372 21 1 0 -2.135435 -0.000017 1.414963 22 8 0 -1.810793 -1.167076 -0.280157 23 8 0 -1.810802 1.167070 -0.280139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088653 0.000000 3 C 1.341695 2.126806 0.000000 4 H 2.127608 2.490017 1.087755 0.000000 5 C 2.440221 3.443658 1.462030 2.184137 0.000000 6 H 3.391006 4.302407 2.184137 2.453605 1.087755 7 C 2.841618 3.929691 2.440221 3.391006 1.341695 8 H 3.929691 5.017322 3.443658 4.302407 2.126806 9 C 2.576201 3.543146 2.919157 4.005106 2.503017 10 H 3.324946 4.206009 3.724124 4.786857 3.245551 11 H 3.308394 4.207144 3.673793 4.733485 3.191910 12 C 1.500427 2.193295 2.503017 3.500596 2.919157 13 H 2.138306 2.498779 3.245552 4.161287 3.724126 14 H 2.124879 2.519178 3.191909 4.105307 3.673790 15 C 4.037232 4.516353 3.379786 3.376852 3.379783 16 C 3.571294 4.274075 3.455810 4.099440 3.158411 17 C 2.988471 3.393715 3.158412 3.674816 3.455805 18 H 5.068497 5.452023 4.450243 4.344726 4.450240 19 H 4.093539 4.893608 4.066741 4.855872 3.506639 20 H 2.917625 3.064378 3.506637 4.057182 4.066735 21 H 3.878023 4.384616 2.922932 2.685555 2.922929 22 O 3.284270 3.510965 3.084046 3.164800 3.594984 23 O 4.173632 4.902862 3.594990 3.967751 3.084046 6 7 8 9 10 6 H 0.000000 7 C 2.127608 0.000000 8 H 2.490017 1.088653 0.000000 9 C 3.500596 1.500427 2.193295 0.000000 10 H 4.161286 2.138306 2.498780 1.108981 0.000000 11 H 4.105309 2.124879 2.519177 1.111696 1.765147 12 C 4.005106 2.576201 3.543147 1.543322 2.179634 13 H 4.786859 3.324948 4.206011 2.179634 2.281420 14 H 4.733482 3.308392 4.207142 2.174461 2.877224 15 C 3.376847 4.037226 4.516344 4.763319 4.826510 16 C 3.674813 2.988465 3.393705 3.208313 2.858023 17 C 4.099435 3.571285 4.274064 3.517055 3.352274 18 H 4.344722 5.068491 5.452014 5.779738 5.733380 19 H 4.057181 2.917622 3.064370 2.985845 2.340059 20 H 4.855866 4.093529 4.893596 3.659636 3.477788 21 H 2.685550 3.878018 4.384608 4.817811 5.109679 22 O 3.967745 4.173624 4.902851 4.465354 4.531068 23 O 3.164797 3.284266 3.510956 4.041914 3.899416 11 12 13 14 15 11 H 0.000000 12 C 2.174461 0.000000 13 H 2.877222 1.108981 0.000000 14 H 2.262920 1.111696 1.765147 0.000000 15 C 5.822775 4.763323 4.826519 5.822779 0.000000 16 C 4.278762 3.517062 3.352287 4.620870 2.288937 17 C 4.620863 3.208317 2.858032 4.278768 2.288937 18 H 6.849841 5.779742 5.733389 6.849846 1.097516 19 H 3.931588 3.659646 3.477803 4.692861 3.259025 20 H 4.692853 2.985845 2.340064 3.931593 3.259025 21 H 5.795176 4.817814 5.109686 5.795179 1.097306 22 O 5.558314 4.041916 3.899421 5.060921 1.457881 23 O 5.060917 4.465360 4.531080 5.558320 1.457881 16 17 18 19 20 16 C 0.000000 17 C 1.345419 0.000000 18 H 2.986201 2.986201 0.000000 19 H 1.067176 2.245525 3.889905 0.000000 20 H 2.245525 1.067176 3.889905 2.901340 0.000000 21 H 3.002801 3.002801 1.867246 3.905399 3.905399 22 O 2.260969 1.404128 2.081895 3.321654 2.064276 23 O 1.404128 2.260969 2.081895 2.064276 3.321654 21 22 23 21 H 0.000000 22 O 2.083471 0.000000 23 O 2.083471 2.334146 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020677 0.9231219 0.8753468 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 371.0745679528 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522987458442E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 0.001857675 -0.000018966 0.001080952 2 1 0.000219936 0.000004871 0.000137836 3 6 0.001217259 -0.000003780 0.000584995 4 1 0.000100183 0.000000948 0.000048194 5 6 0.001217273 0.000003786 0.000585005 6 1 0.000100186 -0.000000947 0.000048196 7 6 0.001857703 0.000018969 0.001080970 8 1 0.000219941 -0.000004871 0.000137838 9 6 0.001206140 0.000002440 0.000588037 10 1 0.000022242 -0.000008521 0.000079538 11 1 0.000098591 0.000003001 -0.000030434 12 6 0.001206126 -0.000002441 0.000588026 13 1 0.000022241 0.000008521 0.000079537 14 1 0.000098589 -0.000003002 -0.000030436 15 6 -0.000445224 -0.000000006 0.000246478 16 6 -0.002271866 -0.000001094 -0.001461020 17 6 -0.002271864 0.000001098 -0.001461019 18 1 -0.000039811 -0.000000003 0.000181929 19 1 -0.000225671 -0.000001453 -0.000154768 20 1 -0.000225671 0.000001454 -0.000154768 21 1 0.000113393 0.000000001 -0.000049207 22 8 -0.002038675 0.000013338 -0.001062930 23 8 -0.002038697 -0.000013343 -0.001062947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271866 RMS 0.000783031 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004066907 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.44585 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373171 -1.420888 0.534505 2 1 0 1.355328 -2.508920 0.501975 3 6 0 0.701625 -0.731027 1.468874 4 1 0 0.115492 -1.226759 2.239533 5 6 0 0.701618 0.731006 1.468884 6 1 0 0.115482 1.226722 2.239550 7 6 0 1.373157 1.420886 0.534524 8 1 0 1.355304 2.508918 0.502009 9 6 0 2.211149 0.771654 -0.527219 10 1 0 1.885844 1.140288 -1.521367 11 1 0 3.256030 1.131821 -0.408219 12 6 0 2.211158 -0.771634 -0.527228 13 1 0 1.885860 -1.140259 -1.521382 14 1 0 3.256043 -1.131790 -0.408229 15 6 0 -2.415326 -0.000010 0.354627 16 6 0 -0.935111 0.672711 -1.256558 17 6 0 -0.935106 -0.672694 -1.256568 18 1 0 -3.491270 -0.000012 0.138387 19 1 0 -0.437213 1.450615 -1.791166 20 1 0 -0.437201 -1.450587 -1.791187 21 1 0 -2.127011 -0.000017 1.413466 22 8 0 -1.819992 -1.167071 -0.284983 23 8 0 -1.820001 1.167066 -0.284965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088664 0.000000 3 C 1.341614 2.126764 0.000000 4 H 2.127572 2.490027 1.087757 0.000000 5 C 2.440225 3.443744 1.462033 2.184099 0.000000 6 H 3.390988 4.302488 2.184099 2.453481 1.087757 7 C 2.841774 3.929981 2.440225 3.390988 1.341614 8 H 3.929981 5.017838 3.443744 4.302488 2.126764 9 C 2.576181 3.543139 2.919093 4.005040 2.502951 10 H 3.324014 4.206195 3.720986 4.783453 3.242146 11 H 3.309110 4.206675 3.676774 4.736715 3.195182 12 C 1.500343 2.193141 2.502951 3.500560 2.919092 13 H 2.137352 2.499734 3.242147 4.157663 3.720988 14 H 2.125449 2.517474 3.195181 4.108859 3.676772 15 C 4.050180 4.531465 3.389885 3.385680 3.389882 16 C 3.594333 4.296665 3.475251 4.115143 3.179673 17 C 3.015937 3.422030 3.179674 3.692353 3.475246 18 H 5.083166 5.469582 4.459254 4.350684 4.459251 19 H 4.114823 4.914226 4.084651 4.870354 3.527421 20 H 2.947401 3.097067 3.527420 4.074589 4.084645 21 H 3.878494 4.387721 2.922093 2.686281 2.922090 22 O 3.306399 3.535890 3.102371 3.181642 3.610716 23 O 4.191108 4.920860 3.610721 3.981159 3.102370 6 7 8 9 10 6 H 0.000000 7 C 2.127572 0.000000 8 H 2.490027 1.088664 0.000000 9 C 3.500560 1.500343 2.193141 0.000000 10 H 4.157662 2.137352 2.499735 1.109074 0.000000 11 H 4.108860 2.125449 2.517473 1.111601 1.765384 12 C 4.005040 2.576181 3.543139 1.543288 2.179355 13 H 4.783456 3.324016 4.206198 2.179355 2.280547 14 H 4.736712 3.309108 4.206673 2.174640 2.877300 15 C 3.385675 4.050174 4.531456 4.772566 4.829047 16 C 3.692350 3.015932 3.422020 3.231204 2.871679 17 C 4.115138 3.594324 4.296654 3.537939 3.363745 18 H 4.350681 5.083161 5.469573 5.792761 5.741813 19 H 4.074589 2.947398 3.097059 3.012038 2.359171 20 H 4.870348 4.114813 4.914215 3.680996 3.490268 21 H 2.686276 3.878489 4.387713 4.814703 5.100642 22 O 3.981153 4.191100 4.920850 4.479669 4.537155 23 O 3.181640 3.306395 3.535882 4.057734 3.906750 11 12 13 14 15 11 H 0.000000 12 C 2.174640 0.000000 13 H 2.877298 1.109074 0.000000 14 H 2.263611 1.111601 1.765384 0.000000 15 C 5.833288 4.772570 4.829056 5.833292 0.000000 16 C 4.300712 3.537946 3.363758 4.641299 2.288997 17 C 4.641292 3.231207 2.871688 4.300718 2.288997 18 H 6.863372 5.792764 5.741822 6.863376 1.097458 19 H 3.956541 3.681005 3.490284 4.713965 3.259090 20 H 4.713957 3.012038 2.359176 3.956546 3.259090 21 H 5.794542 4.814706 5.100649 5.794545 1.097391 22 O 5.573697 4.057736 3.906756 5.077653 1.457929 23 O 5.077650 4.479675 4.537167 5.573702 1.457929 16 17 18 19 20 16 C 0.000000 17 C 1.345405 0.000000 18 H 2.988708 2.988708 0.000000 19 H 1.067166 2.245470 3.892911 0.000000 20 H 2.245470 1.067166 3.892911 2.901202 0.000000 21 H 3.000369 3.000369 1.867359 3.902488 3.902488 22 O 2.260922 1.404069 2.081931 3.321588 2.064254 23 O 1.404069 2.260922 2.081931 2.064254 3.321588 21 22 23 21 H 0.000000 22 O 2.083508 0.000000 23 O 2.083508 2.334137 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980454 0.9150587 0.8690129 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 370.5434323440 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527670505300E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 0.001620729 -0.000012492 0.000922334 2 1 0.000183449 0.000003572 0.000112370 3 6 0.001166852 -0.000001684 0.000570880 4 1 0.000098638 0.000000888 0.000048927 5 6 0.001166864 0.000001689 0.000570888 6 1 0.000098640 -0.000000888 0.000048928 7 6 0.001620755 0.000012495 0.000922349 8 1 0.000183453 -0.000003572 0.000112372 9 6 0.001111633 0.000001642 0.000540362 10 1 0.000031677 -0.000006616 0.000068872 11 1 0.000091063 0.000002508 -0.000016430 12 6 0.001111621 -0.000001643 0.000540352 13 1 0.000031675 0.000006616 0.000068871 14 1 0.000091061 -0.000002509 -0.000016431 15 6 -0.000424754 -0.000000005 0.000197343 16 6 -0.002036071 -0.000000921 -0.001286193 17 6 -0.002036068 0.000000924 -0.001286190 18 1 -0.000032575 -0.000000002 0.000162772 19 1 -0.000202236 -0.000001474 -0.000136398 20 1 -0.000202237 0.000001474 -0.000136398 21 1 0.000099245 0.000000001 -0.000051800 22 8 -0.001886698 0.000013649 -0.000978883 23 8 -0.001886715 -0.000013653 -0.000978896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036071 RMS 0.000707574 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004356194 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.70371 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383720 -1.420940 0.540451 2 1 0 1.369250 -2.509104 0.510375 3 6 0 0.709537 -0.731026 1.472781 4 1 0 0.123561 -1.226692 2.243603 5 6 0 0.709530 0.731005 1.472791 6 1 0 0.123551 1.226656 2.243621 7 6 0 1.383706 1.420939 0.540470 8 1 0 1.369226 2.509102 0.510409 9 6 0 2.218546 0.771639 -0.523605 10 1 0 1.888554 1.139902 -1.516437 11 1 0 3.263732 1.132127 -0.409082 12 6 0 2.218555 -0.771619 -0.523614 13 1 0 1.888570 -1.139873 -1.516451 14 1 0 3.263744 -1.132095 -0.409093 15 6 0 -2.418218 -0.000010 0.355833 16 6 0 -0.948508 0.672706 -1.265008 17 6 0 -0.948503 -0.672689 -1.265018 18 1 0 -3.496271 -0.000013 0.150701 19 1 0 -0.452856 1.450545 -1.801778 20 1 0 -0.452844 -1.450517 -1.801800 21 1 0 -2.118810 -0.000017 1.411679 22 8 0 -1.829413 -1.167065 -0.289905 23 8 0 -1.829422 1.167060 -0.289887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088675 0.000000 3 C 1.341546 2.126736 0.000000 4 H 2.127548 2.490060 1.087759 0.000000 5 C 2.440217 3.443803 1.462031 2.184053 0.000000 6 H 3.390955 4.302535 2.184053 2.453348 1.087759 7 C 2.841879 3.930184 2.440217 3.390955 1.341546 8 H 3.930184 5.018206 3.443803 4.302534 2.126736 9 C 2.576151 3.543119 2.919018 4.004963 2.502874 10 H 3.323185 4.206291 3.718316 4.780572 3.239256 11 H 3.309714 4.206307 3.679220 4.739350 3.197857 12 C 1.500267 2.193013 2.502874 3.500511 2.919018 13 H 2.136520 2.500502 3.239257 4.154612 3.718318 14 H 2.125925 2.516085 3.197856 4.111751 3.679217 15 C 4.062987 4.545805 3.400707 3.395448 3.400704 16 C 3.616949 4.318321 3.495005 4.131271 3.201255 17 C 3.042837 3.449118 3.201256 3.710345 3.495001 18 H 5.097574 5.486183 4.468903 4.357542 4.468901 19 H 4.135756 4.934059 4.102822 4.885179 3.548477 20 H 2.976572 3.128384 3.548475 4.092386 4.102816 21 H 3.878889 4.390265 2.921926 2.687947 2.921923 22 O 3.328388 3.559910 3.121451 3.199426 3.627120 23 O 4.208502 4.938228 3.627126 3.995343 3.121451 6 7 8 9 10 6 H 0.000000 7 C 2.127548 0.000000 8 H 2.490060 1.088675 0.000000 9 C 3.500512 1.500267 2.193013 0.000000 10 H 4.154611 2.136520 2.500503 1.109157 0.000000 11 H 4.111752 2.125925 2.516084 1.111521 1.765619 12 C 4.004963 2.576151 3.543119 1.543258 2.179108 13 H 4.780575 3.323187 4.206294 2.179108 2.279776 14 H 4.739347 3.309712 4.206305 2.174801 2.877383 15 C 3.395444 4.062981 4.545797 4.782095 4.832502 16 C 3.710343 3.042832 3.449109 3.254182 2.886245 17 C 4.131266 3.616941 4.318310 3.558929 3.376032 18 H 4.357538 5.097568 5.486174 5.805969 5.751095 19 H 4.092386 2.976569 3.128376 3.038261 2.379100 20 H 4.885173 4.135747 4.934048 3.702443 3.503405 21 H 2.687942 3.878884 4.390257 4.811801 5.092371 22 O 3.995337 4.208494 4.938218 4.494348 4.544200 23 O 3.199424 3.328384 3.559902 4.073945 3.915164 11 12 13 14 15 11 H 0.000000 12 C 2.174801 0.000000 13 H 2.877381 1.109157 0.000000 14 H 2.264222 1.111521 1.765619 0.000000 15 C 5.843918 4.782099 4.832511 5.843922 0.000000 16 C 4.322805 3.558936 3.376045 4.661863 2.289043 17 C 4.661856 3.254185 2.886254 4.322810 2.289043 18 H 6.876971 5.805972 5.751104 6.876975 1.097396 19 H 3.981710 3.702452 3.503420 4.735264 3.259148 20 H 4.735255 3.038262 2.379105 3.981715 3.259148 21 H 5.793848 4.811804 5.092378 5.793850 1.097477 22 O 5.589330 4.073947 3.915170 5.094672 1.457973 23 O 5.094668 4.494354 4.544212 5.589335 1.457973 16 17 18 19 20 16 C 0.000000 17 C 1.345395 0.000000 18 H 2.991300 2.991300 0.000000 19 H 1.067159 2.245418 3.895981 0.000000 20 H 2.245418 1.067159 3.895982 2.901062 0.000000 21 H 2.997802 2.997802 1.867476 3.899467 3.899467 22 O 2.260879 1.404014 2.081961 3.321529 2.064247 23 O 1.404014 2.260879 2.081961 2.064247 3.321529 21 22 23 21 H 0.000000 22 O 2.083540 0.000000 23 O 2.083540 2.334125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941349 0.9070007 0.8626343 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 370.0115167819 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531885076598E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-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 0.001418580 -0.000008318 0.000790477 2 1 0.000153799 0.000002473 0.000091973 3 6 0.001106580 -0.000000322 0.000549411 4 1 0.000095471 0.000000829 0.000048437 5 6 0.001106590 0.000000327 0.000549417 6 1 0.000095472 -0.000000829 0.000048438 7 6 0.001418602 0.000008320 0.000790492 8 1 0.000153803 -0.000002473 0.000091975 9 6 0.001019071 0.000001065 0.000493057 10 1 0.000037409 -0.000005114 0.000059662 11 1 0.000083703 0.000002078 -0.000006534 12 6 0.001019061 -0.000001066 0.000493051 13 1 0.000037408 0.000005114 0.000059661 14 1 0.000083702 -0.000002079 -0.000006535 15 6 -0.000407854 -0.000000005 0.000150697 16 6 -0.001824957 -0.000000788 -0.001134087 17 6 -0.001824954 0.000000791 -0.001134084 18 1 -0.000026789 -0.000000002 0.000143393 19 1 -0.000181120 -0.000001460 -0.000120207 20 1 -0.000181120 0.000001460 -0.000120207 21 1 0.000084762 0.000000001 -0.000052949 22 8 -0.001733604 0.000013859 -0.000892764 23 8 -0.001733617 -0.000013863 -0.000892774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824957 RMS 0.000638785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004678278 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.96157 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393999 -1.420974 0.546134 2 1 0 1.382270 -2.509235 0.518052 3 6 0 0.717841 -0.731022 1.476923 4 1 0 0.132182 -1.226622 2.248030 5 6 0 0.717835 0.731002 1.476934 6 1 0 0.132171 1.226585 2.248047 7 6 0 1.393985 1.420972 0.546154 8 1 0 1.382247 2.509233 0.518086 9 6 0 2.226067 0.771626 -0.519953 10 1 0 1.891982 1.139562 -1.511620 11 1 0 3.271499 1.132397 -0.409304 12 6 0 2.226076 -0.771605 -0.519962 13 1 0 1.891997 -1.139533 -1.511634 14 1 0 3.271512 -1.132366 -0.409315 15 6 0 -2.421314 -0.000010 0.356827 16 6 0 -0.961853 0.672702 -1.273296 17 6 0 -0.961848 -0.672686 -1.273306 18 1 0 -3.501329 -0.000013 0.162651 19 1 0 -0.468423 1.450474 -1.812199 20 1 0 -0.468411 -1.450446 -1.812221 21 1 0 -2.111001 -0.000017 1.409611 22 8 0 -1.838999 -1.167056 -0.294878 23 8 0 -1.839008 1.167051 -0.294860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088686 0.000000 3 C 1.341488 2.126720 0.000000 4 H 2.127534 2.490108 1.087760 0.000000 5 C 2.440202 3.443844 1.462024 2.184003 0.000000 6 H 3.390912 4.302555 2.184003 2.453207 1.087760 7 C 2.841946 3.930325 2.440202 3.390912 1.341488 8 H 3.930325 5.018468 3.443844 4.302555 2.126720 9 C 2.576116 3.543091 2.918940 4.004882 2.502793 10 H 3.322451 4.206315 3.716057 4.778147 3.236818 11 H 3.310223 4.206026 3.681217 4.741488 3.200034 12 C 1.500198 2.192906 2.502793 3.500459 2.918940 13 H 2.135796 2.501106 3.236819 4.152061 3.716059 14 H 2.126320 2.514958 3.200032 4.114093 3.681214 15 C 4.075731 4.559545 3.412226 3.406106 3.412223 16 C 3.639210 4.339189 3.515043 4.147780 3.223122 17 C 3.069253 3.475164 3.223123 3.728747 3.515038 18 H 5.111792 5.502003 4.479183 4.365292 4.479181 19 H 4.156389 4.953224 4.121223 4.900309 3.569768 20 H 3.005208 3.158516 3.569767 4.110528 4.121217 21 H 3.879399 4.392493 2.922542 2.690609 2.922539 22 O 3.350231 3.583137 3.141152 3.217993 3.644083 23 O 4.225811 4.955051 3.644088 4.010181 3.141152 6 7 8 9 10 6 H 0.000000 7 C 2.127534 0.000000 8 H 2.490108 1.088686 0.000000 9 C 3.500459 1.500198 2.192906 0.000000 10 H 4.152060 2.135796 2.501107 1.109230 0.000000 11 H 4.114094 2.126320 2.514957 1.111453 1.765848 12 C 4.004882 2.576116 3.543091 1.543231 2.178890 13 H 4.778149 3.322453 4.206317 2.178890 2.279094 14 H 4.741486 3.310221 4.206024 2.174944 2.877470 15 C 3.406102 4.075726 4.559537 4.791900 4.836759 16 C 3.728744 3.069247 3.475155 3.277216 2.901574 17 C 4.147775 3.639201 4.339179 3.579997 3.389008 18 H 4.365288 5.111787 5.501996 5.819316 5.761042 19 H 4.110528 3.005206 3.158509 3.064475 2.399693 20 H 4.900303 4.156379 4.953213 3.723945 3.517094 21 H 2.690604 3.879394 4.392486 4.809242 5.084889 22 O 4.010175 4.225803 4.955041 4.509313 4.552050 23 O 3.217992 3.350227 3.583129 4.090459 3.924480 11 12 13 14 15 11 H 0.000000 12 C 2.174944 0.000000 13 H 2.877468 1.109230 0.000000 14 H 2.264763 1.111453 1.765848 0.000000 15 C 5.854692 4.791904 4.836767 5.854696 0.000000 16 C 4.345006 3.580004 3.389021 4.682533 2.289076 17 C 4.682526 3.277220 2.901582 4.345011 2.289076 18 H 6.890623 5.819319 5.761051 6.890627 1.097332 19 H 4.007032 3.723954 3.517110 4.756707 3.259196 20 H 4.756698 3.064476 2.399697 4.007037 3.259196 21 H 5.793283 4.809245 5.084896 5.793285 1.097564 22 O 5.605155 4.090461 3.924485 5.111909 1.458015 23 O 5.111906 4.509319 4.552062 5.605161 1.458015 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 2.993898 2.993898 0.000000 19 H 1.067155 2.245369 3.899033 0.000000 20 H 2.245369 1.067155 3.899034 2.900920 0.000000 21 H 2.995176 2.995176 1.867597 3.896414 3.896414 22 O 2.260840 1.403964 2.081986 3.321476 2.064255 23 O 1.403964 2.260840 2.081986 2.064255 3.321476 21 22 23 21 H 0.000000 22 O 2.083566 0.000000 23 O 2.083566 2.334107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903308 0.8989627 0.8562243 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 369.4794950756 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535676625732E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.001246236 -0.000005642 0.000681249 2 1 0.000129900 0.000001648 0.000075842 3 6 0.001039050 0.000000483 0.000521870 4 1 0.000091043 0.000000770 0.000046946 5 6 0.001039059 -0.000000479 0.000521876 6 1 0.000091045 -0.000000770 0.000046947 7 6 0.001246256 0.000005644 0.000681261 8 1 0.000129903 -0.000001648 0.000075844 9 6 0.000929237 0.000000684 0.000446829 10 1 0.000040178 -0.000003955 0.000051797 11 1 0.000076510 0.000001707 0.000000037 12 6 0.000929229 -0.000000685 0.000446823 13 1 0.000040177 0.000003955 0.000051797 14 1 0.000076509 -0.000001707 0.000000037 15 6 -0.000393177 -0.000000004 0.000107720 16 6 -0.001635448 -0.000000666 -0.001001192 17 6 -0.001635447 0.000000668 -0.001001191 18 1 -0.000022374 -0.000000001 0.000124383 19 1 -0.000162149 -0.000001425 -0.000105959 20 1 -0.000162149 0.000001425 -0.000105960 21 1 0.000070531 0.000000001 -0.000052725 22 8 -0.001582054 0.000013821 -0.000807111 23 8 -0.001582066 -0.000013824 -0.000807119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635448 RMS 0.000575836 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004983112 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.21945 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404062 -1.420995 0.551604 2 1 0 1.394559 -2.509329 0.525136 3 6 0 0.726482 -0.731018 1.481268 4 1 0 0.141271 -1.226548 2.252759 5 6 0 0.726476 0.730997 1.481279 6 1 0 0.141260 1.226512 2.252777 7 6 0 1.404048 1.420993 0.551623 8 1 0 1.394536 2.509327 0.525171 9 6 0 2.233680 0.771614 -0.516284 10 1 0 1.895981 1.139260 -1.506908 11 1 0 3.279317 1.132637 -0.409028 12 6 0 2.233688 -0.771594 -0.516294 13 1 0 1.895997 -1.139231 -1.506922 14 1 0 3.279330 -1.132605 -0.409039 15 6 0 -2.424640 -0.000010 0.357585 16 6 0 -0.975155 0.672700 -1.281442 17 6 0 -0.975150 -0.672684 -1.281452 18 1 0 -3.506455 -0.000013 0.174088 19 1 0 -0.483923 1.450403 -1.822446 20 1 0 -0.483911 -1.450375 -1.822467 21 1 0 -2.103734 -0.000017 1.407276 22 8 0 -1.848698 -1.167044 -0.299866 23 8 0 -1.848707 1.167039 -0.299848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088697 0.000000 3 C 1.341439 2.126712 0.000000 4 H 2.127529 2.490168 1.087760 0.000000 5 C 2.440182 3.443872 1.462015 2.183949 0.000000 6 H 3.390863 4.302558 2.183949 2.453060 1.087760 7 C 2.841988 3.930423 2.440182 3.390863 1.341439 8 H 3.930423 5.018656 3.443872 4.302558 2.126712 9 C 2.576080 3.543059 2.918864 4.004801 2.502713 10 H 3.321801 4.206284 3.714144 4.776103 3.234761 11 H 3.310654 4.205816 3.682852 4.743227 3.201808 12 C 1.500136 2.192815 2.502713 3.500407 2.918863 13 H 2.135163 2.501573 3.234762 4.149927 3.714146 14 H 2.126648 2.514043 3.201806 4.115994 3.682849 15 C 4.088496 4.572858 3.424413 3.417599 3.424411 16 C 3.661187 4.359424 3.535330 4.164629 3.245238 17 C 3.095272 3.500364 3.245239 3.747507 3.535326 18 H 5.125903 5.517231 4.490083 4.373919 4.490081 19 H 4.176784 4.971852 4.139831 4.915713 3.591268 20 H 3.033400 3.187675 3.591266 4.128973 4.139825 21 H 3.880204 4.394641 2.924031 2.694303 2.924028 22 O 3.371933 3.605700 3.161346 3.237192 3.661496 23 O 4.243041 4.971424 3.661502 4.025553 3.161346 6 7 8 9 10 6 H 0.000000 7 C 2.127529 0.000000 8 H 2.490168 1.088697 0.000000 9 C 3.500407 1.500136 2.192815 0.000000 10 H 4.149926 2.135163 2.501574 1.109296 0.000000 11 H 4.115996 2.126648 2.514042 1.111395 1.766070 12 C 4.004801 2.576080 3.543059 1.543208 2.178698 13 H 4.776105 3.321803 4.206286 2.178698 2.278491 14 H 4.743224 3.310652 4.205814 2.175072 2.877559 15 C 3.417595 4.088490 4.572851 4.801978 4.841697 16 C 3.747505 3.095267 3.500355 3.300283 2.917522 17 C 4.164624 3.661179 4.359414 3.601120 3.402552 18 H 4.373916 5.125898 5.517224 5.832767 5.771482 19 H 4.128974 3.033398 3.187668 3.090659 2.420809 20 H 4.915707 4.176775 4.971841 3.745483 3.531242 21 H 2.694298 3.880199 4.394634 4.807146 5.078202 22 O 4.025547 4.243033 4.971414 4.524493 4.560549 23 O 3.237191 3.371930 3.605692 4.107199 3.934520 11 12 13 14 15 11 H 0.000000 12 C 2.175072 0.000000 13 H 2.877557 1.109296 0.000000 14 H 2.265242 1.111395 1.766070 0.000000 15 C 5.865638 4.801982 4.841705 5.865642 0.000000 16 C 4.367285 3.601127 3.402565 4.703282 2.289094 17 C 4.703275 3.300287 2.917531 4.367291 2.289094 18 H 6.904319 5.832771 5.771490 6.904323 1.097267 19 H 4.032456 3.745493 3.531257 4.778255 3.259235 20 H 4.778247 3.090660 2.420814 4.032460 3.259235 21 H 5.793021 4.807149 5.078209 5.793024 1.097648 22 O 5.621120 4.107201 3.934526 5.129305 1.458054 23 O 5.129302 4.524500 4.560561 5.621125 1.458054 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.996430 2.996430 0.000000 19 H 1.067153 2.245323 3.901994 0.000000 20 H 2.245323 1.067153 3.901994 2.900778 0.000000 21 H 2.992564 2.992564 1.867720 3.893405 3.893405 22 O 2.260803 1.403919 2.082008 3.321429 2.064275 23 O 1.403919 2.260803 2.082008 2.064275 3.321429 21 22 23 21 H 0.000000 22 O 2.083586 0.000000 23 O 2.083586 2.334084 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866286 0.8909563 0.8497937 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 368.9478909139 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539084286872E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 0.001098830 -0.000003919 0.000590622 2 1 0.000110684 0.000001081 0.000063175 3 6 0.000966784 0.000000888 0.000489790 4 1 0.000085705 0.000000710 0.000044692 5 6 0.000966793 -0.000000885 0.000489795 6 1 0.000085707 -0.000000710 0.000044693 7 6 0.001098848 0.000003921 0.000590634 8 1 0.000110686 -0.000001081 0.000063177 9 6 0.000842926 0.000000464 0.000402338 10 1 0.000040699 -0.000003077 0.000045113 11 1 0.000069525 0.000001391 0.000004048 12 6 0.000842920 -0.000000465 0.000402334 13 1 0.000040699 0.000003077 0.000045112 14 1 0.000069524 -0.000001391 0.000004048 15 6 -0.000379468 -0.000000003 0.000069334 16 6 -0.001464833 -0.000000549 -0.000884547 17 6 -0.001464829 0.000000551 -0.000884545 18 1 -0.000019159 -0.000000001 0.000106269 19 1 -0.000145120 -0.000001377 -0.000093413 20 1 -0.000145119 0.000001377 -0.000093412 21 1 0.000057051 0.000000001 -0.000051294 22 8 -0.001434422 0.000013467 -0.000723978 23 8 -0.001434432 -0.000013470 -0.000723984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464833 RMS 0.000518091 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005236514 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.47732 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413963 -1.421007 0.556905 2 1 0 1.406280 -2.509397 0.531754 3 6 0 0.735406 -0.731012 1.485783 4 1 0 0.150751 -1.226472 2.257740 5 6 0 0.735400 0.730992 1.485793 6 1 0 0.150741 1.226436 2.257758 7 6 0 1.413950 1.421005 0.556924 8 1 0 1.406257 2.509396 0.531789 9 6 0 2.241358 0.771604 -0.512614 10 1 0 1.900416 1.138992 -1.502290 11 1 0 3.287171 1.132851 -0.408384 12 6 0 2.241367 -0.771583 -0.512624 13 1 0 1.900432 -1.138963 -1.502305 14 1 0 3.287183 -1.132819 -0.408394 15 6 0 -2.428219 -0.000010 0.358087 16 6 0 -0.988423 0.672699 -1.289465 17 6 0 -0.988418 -0.672683 -1.289475 18 1 0 -3.511668 -0.000013 0.184893 19 1 0 -0.499369 1.450333 -1.832540 20 1 0 -0.499357 -1.450304 -1.832561 21 1 0 -2.097126 -0.000017 1.404696 22 8 0 -1.858466 -1.167030 -0.304838 23 8 0 -1.858476 1.167025 -0.304820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088708 0.000000 3 C 1.341397 2.126710 0.000000 4 H 2.127531 2.490237 1.087760 0.000000 5 C 2.440160 3.443892 1.462004 2.183892 0.000000 6 H 3.390809 4.302548 2.183892 2.452908 1.087760 7 C 2.842013 3.930491 2.440160 3.390809 1.341397 8 H 3.930491 5.018793 3.443892 4.302548 2.126710 9 C 2.576043 3.543025 2.918790 4.004724 2.502637 10 H 3.321222 4.206215 3.712512 4.774367 3.233012 11 H 3.311024 4.205660 3.684203 4.744655 3.203269 12 C 1.500080 2.192736 2.502637 3.500359 2.918790 13 H 2.134606 2.501933 3.233013 4.148130 3.712514 14 H 2.126925 2.513293 3.203267 4.117554 3.684201 15 C 4.101356 4.585910 3.437235 3.429866 3.437233 16 C 3.682953 4.379176 3.555840 4.181775 3.267571 17 C 3.120984 3.524907 3.267572 3.766580 3.555835 18 H 5.139986 5.532046 4.501590 4.383402 4.501588 19 H 4.197008 4.990075 4.158630 4.931362 3.612954 20 H 3.061241 3.216071 3.612952 4.147687 4.158624 21 H 3.881457 4.396917 2.926460 2.699043 2.926458 22 O 3.393508 3.627727 3.181919 3.256884 3.679265 23 O 4.260203 4.987441 3.679270 4.041353 3.181919 6 7 8 9 10 6 H 0.000000 7 C 2.127531 0.000000 8 H 2.490237 1.088708 0.000000 9 C 3.500359 1.500080 2.192736 0.000000 10 H 4.148129 2.134606 2.501934 1.109357 0.000000 11 H 4.117555 2.126925 2.513292 1.111345 1.766283 12 C 4.004724 2.576043 3.543025 1.543187 2.178528 13 H 4.774369 3.321224 4.206218 2.178528 2.277955 14 H 4.744652 3.311022 4.205658 2.175187 2.877648 15 C 3.429862 4.101351 4.585902 4.812324 4.847207 16 C 3.766578 3.120979 3.524899 3.323366 2.933959 17 C 4.181770 3.682946 4.379166 3.622282 3.416551 18 H 4.383399 5.139981 5.532039 5.846299 5.782263 19 H 4.147687 3.061239 3.216065 3.116803 2.442328 20 H 4.931356 4.196999 4.990064 3.767048 3.545764 21 H 2.699039 3.881453 4.396910 4.805614 5.072302 22 O 4.041348 4.260196 4.987431 4.539827 4.569554 23 O 3.256883 3.393505 3.627720 4.124096 3.945122 11 12 13 14 15 11 H 0.000000 12 C 2.175187 0.000000 13 H 2.877646 1.109357 0.000000 14 H 2.265670 1.111345 1.766283 0.000000 15 C 5.876779 4.812327 4.847215 5.876783 0.000000 16 C 4.389618 3.622289 3.416564 4.724086 2.289100 17 C 4.724080 3.323370 2.933968 4.389623 2.289100 18 H 6.918060 5.846303 5.782272 6.918064 1.097204 19 H 4.057942 3.767057 3.545780 4.799879 3.259265 20 H 4.799871 3.116803 2.442333 4.057947 3.259265 21 H 5.793211 4.805617 5.072309 5.793214 1.097730 22 O 5.637176 4.124098 3.945127 5.146805 1.458089 23 O 5.146802 4.539834 4.569566 5.637182 1.458089 16 17 18 19 20 16 C 0.000000 17 C 1.345382 0.000000 18 H 2.998839 2.998839 0.000000 19 H 1.067154 2.245280 3.904802 0.000000 20 H 2.245280 1.067154 3.904802 2.900637 0.000000 21 H 2.990029 2.990029 1.867845 3.890506 3.890505 22 O 2.260768 1.403878 2.082028 3.321387 2.064306 23 O 1.403878 2.260768 2.082028 2.064306 3.321387 21 22 23 21 H 0.000000 22 O 2.083599 0.000000 23 O 2.083599 2.334055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830238 0.8829902 0.8433511 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 368.4171080622 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542142310042E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 0.000971878 -0.000002802 0.000514913 2 1 0.000095164 0.000000719 0.000053222 3 6 0.000892095 0.000001037 0.000454746 4 1 0.000079774 0.000000650 0.000041903 5 6 0.000892102 -0.000001034 0.000454751 6 1 0.000079776 -0.000000649 0.000041904 7 6 0.000971895 0.000002804 0.000514923 8 1 0.000095167 -0.000000719 0.000053223 9 6 0.000760845 0.000000363 0.000360151 10 1 0.000039627 -0.000002421 0.000039430 11 1 0.000062813 0.000001123 0.000006194 12 6 0.000760840 -0.000000363 0.000360149 13 1 0.000039626 0.000002421 0.000039429 14 1 0.000062812 -0.000001124 0.000006194 15 6 -0.000365642 -0.000000003 0.000036190 16 6 -0.001310761 -0.000000436 -0.000781664 17 6 -0.001310760 0.000000437 -0.000781664 18 1 -0.000016910 -0.000000001 0.000089471 19 1 -0.000129818 -0.000001325 -0.000082336 20 1 -0.000129818 0.000001325 -0.000082336 21 1 0.000044709 0.000000001 -0.000048890 22 8 -0.001292703 0.000012814 -0.000644949 23 8 -0.001292712 -0.000012817 -0.000644955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310761 RMS 0.000465065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005422254 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.73521 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423751 -1.421013 0.562078 2 1 0 1.417579 -2.509448 0.538016 3 6 0 0.744567 -0.731007 1.490437 4 1 0 0.160554 -1.226394 2.262925 5 6 0 0.744561 0.730986 1.490447 6 1 0 0.160545 1.226358 2.262943 7 6 0 1.423738 1.421012 0.562098 8 1 0 1.417556 2.509446 0.538051 9 6 0 2.249080 0.771595 -0.508957 10 1 0 1.905171 1.138752 -1.497753 11 1 0 3.295048 1.133043 -0.407484 12 6 0 2.249089 -0.771574 -0.508966 13 1 0 1.905187 -1.138723 -1.497768 14 1 0 3.295060 -1.133012 -0.407495 15 6 0 -2.432067 -0.000010 0.358327 16 6 0 -1.001667 0.672700 -1.297383 17 6 0 -1.001662 -0.672683 -1.297393 18 1 0 -3.516983 -0.000013 0.194978 19 1 0 -0.514777 1.450264 -1.842503 20 1 0 -0.514765 -1.450235 -1.842524 21 1 0 -2.091268 -0.000017 1.401896 22 8 0 -1.868268 -1.167014 -0.309770 23 8 0 -1.868277 1.167009 -0.309752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088718 0.000000 3 C 1.341361 2.126711 0.000000 4 H 2.127539 2.490311 1.087759 0.000000 5 C 2.440137 3.443906 1.461992 2.183832 0.000000 6 H 3.390753 4.302528 2.183832 2.452752 1.087759 7 C 2.842025 3.930538 2.440137 3.390753 1.341361 8 H 3.930538 5.018894 3.443906 4.302528 2.126711 9 C 2.576007 3.542991 2.918723 4.004651 2.502567 10 H 3.320703 4.206122 3.711102 4.772872 3.231506 11 H 3.311345 4.205544 3.685341 4.745849 3.204493 12 C 1.500030 2.192666 2.502567 3.500317 2.918723 13 H 2.134112 2.502212 3.231507 4.146594 3.711104 14 H 2.127161 2.512668 3.204492 4.118858 3.685338 15 C 4.114377 4.598842 3.450657 3.442848 3.450655 16 C 3.704576 4.398580 3.576544 4.199180 3.290092 17 C 3.146468 3.548966 3.290093 3.785922 3.576539 18 H 5.154110 5.546606 4.513688 4.393711 4.513686 19 H 4.217124 5.008012 4.177604 4.947233 3.634810 20 H 3.088820 3.243895 3.634809 4.166638 4.177598 21 H 3.883282 4.399493 2.929871 2.704825 2.929869 22 O 3.414970 3.649337 3.202773 3.276951 3.697304 23 O 4.277312 5.003189 3.697310 4.057488 3.202773 6 7 8 9 10 6 H 0.000000 7 C 2.127539 0.000000 8 H 2.490311 1.088718 0.000000 9 C 3.500317 1.500030 2.192666 0.000000 10 H 4.146593 2.134112 2.502213 1.109413 0.000000 11 H 4.118859 2.127162 2.512667 1.111301 1.766487 12 C 4.004651 2.576007 3.542991 1.543169 2.178377 13 H 4.772875 3.320705 4.206125 2.178377 2.277475 14 H 4.745846 3.311343 4.205542 2.175292 2.877736 15 C 3.442844 4.114372 4.598834 4.822935 4.853190 16 C 3.785921 3.146463 3.548958 3.346454 2.950773 17 C 4.199175 3.704568 4.398570 3.643473 3.430906 18 H 4.393709 5.154106 5.546600 5.859897 5.793262 19 H 4.166639 3.088818 3.243889 3.142904 2.464151 20 H 4.947227 4.217115 5.008002 3.788637 3.560592 21 H 2.704820 3.883278 4.399486 4.804723 5.067177 22 O 4.057482 4.277304 5.003180 4.555265 4.578942 23 O 3.276950 3.414968 3.649331 4.141095 3.956142 11 12 13 14 15 11 H 0.000000 12 C 2.175292 0.000000 13 H 2.877734 1.109413 0.000000 14 H 2.266055 1.111301 1.766487 0.000000 15 C 5.888134 4.822938 4.853198 5.888138 0.000000 16 C 4.411983 3.643480 3.430919 4.744930 2.289095 17 C 4.744923 3.346457 2.950782 4.411988 2.289095 18 H 6.931850 5.859900 5.793270 6.931854 1.097144 19 H 4.083463 3.788646 3.560607 4.821558 3.259287 20 H 4.821549 3.142904 2.464156 4.083467 3.259287 21 H 5.793969 4.804726 5.067184 5.793971 1.097807 22 O 5.653286 4.141096 3.956148 5.164365 1.458123 23 O 5.164362 4.555271 4.578954 5.653292 1.458123 16 17 18 19 20 16 C 0.000000 17 C 1.345383 0.000000 18 H 3.001083 3.001083 0.000000 19 H 1.067157 2.245241 3.907413 0.000000 20 H 2.245241 1.067157 3.907413 2.900500 0.000000 21 H 2.987622 2.987622 1.867971 3.887771 3.887771 22 O 2.260735 1.403841 2.082048 3.321348 2.064345 23 O 1.403841 2.260735 2.082048 2.064345 3.321348 21 22 23 21 H 0.000000 22 O 2.083606 0.000000 23 O 2.083606 2.334023 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795126 0.8750711 0.8369035 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 367.8874709944 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544881195869E-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=1.04D-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 0.000861453 -0.000002065 0.000450931 2 1 0.000082484 0.000000499 0.000045329 3 6 0.000816975 0.000001028 0.000418180 4 1 0.000073528 0.000000588 0.000038788 5 6 0.000816982 -0.000001026 0.000418185 6 1 0.000073529 -0.000000588 0.000038789 7 6 0.000861467 0.000002066 0.000450940 8 1 0.000082487 -0.000000499 0.000045331 9 6 0.000683568 0.000000337 0.000320702 10 1 0.000037518 -0.000001934 0.000034573 11 1 0.000056436 0.000000900 0.000007071 12 6 0.000683565 -0.000000337 0.000320700 13 1 0.000037519 0.000001934 0.000034572 14 1 0.000056435 -0.000000900 0.000007072 15 6 -0.000350852 -0.000000002 0.000008618 16 6 -0.001171246 -0.000000327 -0.000690485 17 6 -0.001171243 0.000000328 -0.000690482 18 1 -0.000015369 -0.000000001 0.000074295 19 1 -0.000116038 -0.000001275 -0.000072521 20 1 -0.000116038 0.000001275 -0.000072521 21 1 0.000033774 0.000000001 -0.000045773 22 8 -0.001158465 0.000011924 -0.000571147 23 8 -0.001158471 -0.000011926 -0.000571149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171246 RMS 0.000416379 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005537887 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.99309 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433465 -1.421015 0.567158 2 1 0 1.428575 -2.509486 0.544017 3 6 0 0.753925 -0.731000 1.495203 4 1 0 0.170621 -1.226315 2.268272 5 6 0 0.753918 0.730980 1.495214 6 1 0 0.170611 1.226278 2.268291 7 6 0 1.433452 1.421014 0.567177 8 1 0 1.428553 2.509485 0.544052 9 6 0 2.256830 0.771587 -0.505320 10 1 0 1.910152 1.138536 -1.493285 11 1 0 3.302939 1.133218 -0.406420 12 6 0 2.256838 -0.771566 -0.505329 13 1 0 1.910168 -1.138507 -1.493300 14 1 0 3.302951 -1.133187 -0.406430 15 6 0 -2.436193 -0.000010 0.358301 16 6 0 -1.014896 0.672701 -1.305211 17 6 0 -1.014891 -0.672684 -1.305221 18 1 0 -3.522417 -0.000013 0.204292 19 1 0 -0.530162 1.450197 -1.852355 20 1 0 -0.530150 -1.450169 -1.852377 21 1 0 -2.086212 -0.000016 1.398904 22 8 0 -1.878075 -1.166997 -0.314646 23 8 0 -1.878084 1.166992 -0.314628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088728 0.000000 3 C 1.341329 2.126716 0.000000 4 H 2.127551 2.490389 1.087757 0.000000 5 C 2.440114 3.443916 1.461980 2.183771 0.000000 6 H 3.390695 4.302502 2.183771 2.452593 1.087757 7 C 2.842029 3.930571 2.440114 3.390695 1.341329 8 H 3.930571 5.018970 3.443916 4.302502 2.126716 9 C 2.575973 3.542958 2.918661 4.004584 2.502504 10 H 3.320234 4.206017 3.709864 4.771562 3.230186 11 H 3.311630 4.205456 3.686320 4.746871 3.205544 12 C 1.499985 2.192604 2.502504 3.500281 2.918661 13 H 2.133669 2.502434 3.230188 4.145258 3.709866 14 H 2.127368 2.512137 3.205542 4.119976 3.686317 15 C 4.127606 4.611766 3.464642 3.456485 3.464639 16 C 3.726108 4.417749 3.597419 4.216811 3.312775 17 C 3.171790 3.572681 3.312776 3.805496 3.597415 18 H 5.168335 5.561042 4.526355 4.404811 4.526353 19 H 4.237185 5.025768 4.196743 4.963304 3.656823 20 H 3.116213 3.271308 3.656821 4.185802 4.196737 21 H 3.885765 4.402499 2.934278 2.711624 2.934275 22 O 3.436335 3.670628 3.223828 3.297293 3.715548 23 O 4.294379 5.018741 3.715553 4.073878 3.223829 6 7 8 9 10 6 H 0.000000 7 C 2.127551 0.000000 8 H 2.490388 1.088728 0.000000 9 C 3.500281 1.499985 2.192604 0.000000 10 H 4.145257 2.133669 2.502435 1.109465 0.000000 11 H 4.119977 2.127368 2.512136 1.111261 1.766680 12 C 4.004584 2.575973 3.542958 1.543152 2.178242 13 H 4.771565 3.320236 4.206019 2.178241 2.277042 14 H 4.746868 3.311628 4.205454 2.175388 2.877823 15 C 3.456482 4.127601 4.611759 4.833804 4.859565 16 C 3.805495 3.171785 3.572673 3.369539 2.967875 17 C 4.216806 3.726101 4.417740 3.664685 3.445542 18 H 4.404808 5.168331 5.561036 5.873551 5.804384 19 H 4.185803 3.116211 3.271303 3.168965 2.486202 20 H 4.963299 4.237176 5.025758 3.810251 3.575669 21 H 2.711620 3.885760 4.402492 4.804524 5.062804 22 O 4.073873 4.294371 5.018732 4.570766 4.588610 23 O 3.297292 3.436333 3.670622 4.158152 3.967465 11 12 13 14 15 11 H 0.000000 12 C 2.175387 0.000000 13 H 2.877821 1.109465 0.000000 14 H 2.266405 1.111262 1.766680 0.000000 15 C 5.899715 4.833808 4.859574 5.899718 0.000000 16 C 4.434366 3.664692 3.445555 4.765799 2.289082 17 C 4.765792 3.369542 2.967884 4.434371 2.289082 18 H 6.945693 5.873555 5.804392 6.945697 1.097088 19 H 4.108998 3.810260 3.575685 4.843277 3.259303 20 H 4.843268 3.168966 2.486206 4.109002 3.259303 21 H 5.795374 4.804527 5.062811 5.795376 1.097880 22 O 5.669419 4.158153 3.967471 5.181949 1.458154 23 O 5.181946 4.570772 4.588622 5.669425 1.458154 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 3.003132 3.003132 0.000000 19 H 1.067162 2.245204 3.909795 0.000000 20 H 2.245204 1.067162 3.909795 2.900366 0.000000 21 H 2.985382 2.985382 1.868096 3.885241 3.885241 22 O 2.260705 1.403807 2.082068 3.321314 2.064390 23 O 1.403807 2.260705 2.082068 2.064390 3.321314 21 22 23 21 H 0.000000 22 O 2.083607 0.000000 23 O 2.083607 2.333990 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): 1.7760917 0.8672047 0.8304573 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 367.3592610223 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547328509477E-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=1.04D-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 0.000764291 -0.000001568 0.000396060 2 1 0.000071941 0.000000373 0.000038960 3 6 0.000743050 0.000000940 0.000381312 4 1 0.000067191 0.000000525 0.000035517 5 6 0.000743057 -0.000000938 0.000381317 6 1 0.000067192 -0.000000525 0.000035518 7 6 0.000764303 0.000001569 0.000396068 8 1 0.000071943 -0.000000373 0.000038961 9 6 0.000611486 0.000000358 0.000284271 10 1 0.000034827 -0.000001571 0.000030389 11 1 0.000050442 0.000000712 0.000007157 12 6 0.000611485 -0.000000358 0.000284271 13 1 0.000034827 0.000001570 0.000030388 14 1 0.000050442 -0.000000712 0.000007157 15 6 -0.000334521 -0.000000002 -0.000013345 16 6 -0.001044610 -0.000000225 -0.000609321 17 6 -0.001044609 0.000000226 -0.000609321 18 1 -0.000014281 0.000000000 0.000060920 19 1 -0.000103592 -0.000001230 -0.000063787 20 1 -0.000103592 0.000001230 -0.000063787 21 1 0.000024393 0.000000000 -0.000042211 22 8 -0.001032829 0.000010883 -0.000503245 23 8 -0.001032836 -0.000010885 -0.000503250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044610 RMS 0.000371720 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005593797 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.25097 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443136 -1.421015 0.572169 2 1 0 1.439360 -2.509515 0.549825 3 6 0 0.763445 -0.730994 1.500061 4 1 0 0.180902 -1.226234 2.273748 5 6 0 0.763439 0.730974 1.500071 6 1 0 0.180892 1.226198 2.273766 7 6 0 1.443123 1.421013 0.572189 8 1 0 1.439338 2.509514 0.549861 9 6 0 2.264595 0.771579 -0.501708 10 1 0 1.915291 1.138338 -1.488875 11 1 0 3.310836 1.133379 -0.405255 12 6 0 2.264604 -0.771559 -0.501718 13 1 0 1.915307 -1.138309 -1.488890 14 1 0 3.310848 -1.133348 -0.405266 15 6 0 -2.440595 -0.000010 0.358018 16 6 0 -1.028117 0.672702 -1.312961 17 6 0 -1.028111 -0.672685 -1.312971 18 1 0 -3.527980 -0.000013 0.212818 19 1 0 -0.545537 1.450133 -1.862113 20 1 0 -0.545525 -1.450104 -1.862135 21 1 0 -2.081979 -0.000016 1.395749 22 8 0 -1.887866 -1.166980 -0.319454 23 8 0 -1.887876 1.166975 -0.319437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088737 0.000000 3 C 1.341302 2.126722 0.000000 4 H 2.127568 2.490469 1.087755 0.000000 5 C 2.440091 3.443923 1.461968 2.183710 0.000000 6 H 3.390638 4.302472 2.183710 2.452432 1.087755 7 C 2.842028 3.930594 2.440091 3.390638 1.341302 8 H 3.930594 5.019030 3.443923 4.302472 2.126722 9 C 2.575942 3.542925 2.918606 4.004522 2.502447 10 H 3.319807 4.205906 3.708758 4.770392 3.229010 11 H 3.311886 4.205387 3.687183 4.747770 3.206467 12 C 1.499945 2.192547 2.502447 3.500251 2.918606 13 H 2.133267 2.502617 3.229012 4.144072 3.708761 14 H 2.127553 2.511674 3.206466 4.120960 3.687180 15 C 4.141072 4.624765 3.479148 3.470719 3.479145 16 C 3.747593 4.436770 3.618446 4.234639 3.335599 17 C 3.197000 3.596161 3.335599 3.825269 3.618442 18 H 5.182698 5.575449 4.539565 4.416657 4.539563 19 H 4.257234 5.043420 4.216037 4.979559 3.678980 20 H 3.143478 3.298435 3.678978 4.205157 4.216031 21 H 3.888953 4.406019 2.939668 2.719398 2.939665 22 O 3.457615 3.691677 3.245022 3.317832 3.733942 23 O 4.311414 5.034153 3.733947 4.090465 3.245023 6 7 8 9 10 6 H 0.000000 7 C 2.127568 0.000000 8 H 2.490469 1.088737 0.000000 9 C 3.500251 1.499945 2.192547 0.000000 10 H 4.144071 2.133267 2.502618 1.109515 0.000000 11 H 4.120961 2.127553 2.511673 1.111226 1.766862 12 C 4.004522 2.575942 3.542925 1.543138 2.178120 13 H 4.770395 3.319809 4.205909 2.178120 2.276648 14 H 4.747767 3.311884 4.205385 2.175476 2.877907 15 C 3.470716 4.141067 4.624759 4.844924 4.866271 16 C 3.825268 3.196996 3.596153 3.392619 2.985199 17 C 4.234635 3.747586 4.436760 3.685914 3.460400 18 H 4.416654 5.182695 5.575443 5.887260 5.815565 19 H 4.205157 3.143476 3.298429 3.194993 2.508426 20 H 4.979554 4.257225 5.043410 3.831894 3.590957 21 H 2.719394 3.888948 4.406012 4.805040 5.059157 22 O 4.090459 4.311406 5.034144 4.586302 4.598483 23 O 3.317832 3.457612 3.691672 4.175234 3.979005 11 12 13 14 15 11 H 0.000000 12 C 2.175476 0.000000 13 H 2.877904 1.109515 0.000000 14 H 2.266726 1.111226 1.766862 0.000000 15 C 5.911524 4.844928 4.866279 5.911527 0.000000 16 C 4.456755 3.685921 3.460413 4.786684 2.289063 17 C 4.786678 3.392622 2.985207 4.456760 2.289063 18 H 6.959597 5.887263 5.815573 6.959601 1.097036 19 H 4.134536 3.831903 3.590973 4.865027 3.259316 20 H 4.865019 3.194993 2.508430 4.134540 3.259316 21 H 5.797470 4.805043 5.059164 5.797472 1.097948 22 O 5.685554 4.175235 3.979011 5.199532 1.458183 23 O 5.199529 4.586309 4.598495 5.685559 1.458183 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 3.004973 3.004973 0.000000 19 H 1.067169 2.245171 3.911934 0.000000 20 H 2.245171 1.067169 3.911934 2.900237 0.000000 21 H 2.983334 2.983334 1.868219 3.882944 3.882944 22 O 2.260676 1.403774 2.082090 3.321284 2.064437 23 O 1.403774 2.260676 2.082090 2.064437 3.321284 21 22 23 21 H 0.000000 22 O 2.083604 0.000000 23 O 2.083604 2.333956 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): 1.7727579 0.8593958 0.8240182 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 366.8327402791 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549509421169E-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=1.04D-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 0.000677823 -0.000001223 0.000348271 2 1 0.000062986 0.000000301 0.000033698 3 6 0.000671546 0.000000818 0.000345085 4 1 0.000060937 0.000000465 0.000032222 5 6 0.000671553 -0.000000817 0.000345089 6 1 0.000060938 -0.000000465 0.000032222 7 6 0.000677833 0.000001224 0.000348278 8 1 0.000062988 -0.000000301 0.000033699 9 6 0.000544802 0.000000403 0.000250988 10 1 0.000031885 -0.000001295 0.000026750 11 1 0.000044865 0.000000555 0.000006806 12 6 0.000544802 -0.000000403 0.000250988 13 1 0.000031886 0.000001295 0.000026750 14 1 0.000044865 -0.000000555 0.000006806 15 6 -0.000316383 -0.000000001 -0.000029933 16 6 -0.000929475 -0.000000130 -0.000536808 17 6 -0.000929472 0.000000131 -0.000536806 18 1 -0.000013424 -0.000000001 0.000049405 19 1 -0.000092320 -0.000001192 -0.000055985 20 1 -0.000092320 0.000001192 -0.000055985 21 1 0.000016602 0.000000001 -0.000038447 22 8 -0.000916457 0.000009790 -0.000441546 23 8 -0.000916461 -0.000009792 -0.000441547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929475 RMS 0.000330816 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005608045 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.50886 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452781 -1.421012 0.577129 2 1 0 1.449997 -2.509539 0.555492 3 6 0 0.773100 -0.730988 1.504991 4 1 0 0.191358 -1.226154 2.279324 5 6 0 0.773094 0.730967 1.505001 6 1 0 0.191349 1.226117 2.279343 7 6 0 1.452769 1.421011 0.577148 8 1 0 1.449975 2.509537 0.555528 9 6 0 2.272369 0.771573 -0.498125 10 1 0 1.920542 1.138158 -1.484513 11 1 0 3.318736 1.133527 -0.404032 12 6 0 2.272378 -0.771552 -0.498135 13 1 0 1.920558 -1.138129 -1.484528 14 1 0 3.318749 -1.133496 -0.404043 15 6 0 -2.445265 -0.000010 0.357490 16 6 0 -1.041335 0.672704 -1.320644 17 6 0 -1.041329 -0.672688 -1.320654 18 1 0 -3.533677 -0.000013 0.220567 19 1 0 -0.560912 1.450072 -1.871790 20 1 0 -0.560900 -1.450043 -1.871811 21 1 0 -2.078559 -0.000016 1.392455 22 8 0 -1.897628 -1.166964 -0.324191 23 8 0 -1.897638 1.166959 -0.324174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088745 0.000000 3 C 1.341278 2.126730 0.000000 4 H 2.127588 2.490551 1.087753 0.000000 5 C 2.440069 3.443929 1.461955 2.183648 0.000000 6 H 3.390581 4.302439 2.183648 2.452271 1.087753 7 C 2.842023 3.930610 2.440069 3.390581 1.341278 8 H 3.930610 5.019076 3.443929 4.302439 2.126730 9 C 2.575912 3.542894 2.918556 4.004466 2.502397 10 H 3.319415 4.205797 3.707757 4.769331 3.227946 11 H 3.312120 4.205331 3.687960 4.748578 3.207298 12 C 1.499909 2.192496 2.502397 3.500227 2.918556 13 H 2.132901 2.502773 3.227947 4.143002 3.707759 14 H 2.127721 2.511261 3.207296 4.121846 3.687957 15 C 4.154787 4.637888 3.494133 3.485492 3.494130 16 C 3.769059 4.455703 3.639606 4.252642 3.358544 17 C 3.222135 3.619482 3.358544 3.845216 3.639602 18 H 5.197224 5.589893 4.553284 4.429197 4.553283 19 H 4.277299 5.061025 4.235476 4.995983 3.701270 20 H 3.170656 3.325363 3.701268 4.224683 4.235470 21 H 3.892859 4.410092 2.946004 2.728089 2.946002 22 O 3.478816 3.712539 3.266308 3.338512 3.752445 23 O 4.328423 5.049466 3.752450 4.107200 3.266309 6 7 8 9 10 6 H 0.000000 7 C 2.127588 0.000000 8 H 2.490551 1.088745 0.000000 9 C 3.500227 1.499909 2.192496 0.000000 10 H 4.143001 2.132901 2.502775 1.109562 0.000000 11 H 4.121848 2.127721 2.511260 1.111192 1.767034 12 C 4.004466 2.575912 3.542894 1.543125 2.178009 13 H 4.769334 3.319417 4.205799 2.178009 2.276287 14 H 4.748575 3.312117 4.205328 2.175557 2.877987 15 C 3.485490 4.154783 4.637882 4.856284 4.873261 16 C 3.845215 3.222131 3.619475 3.415691 3.002701 17 C 4.252638 3.769051 4.455694 3.707161 3.475441 18 H 4.429195 5.197221 5.589887 5.901020 5.826769 19 H 4.224684 3.170655 3.325358 3.220994 2.530788 20 H 4.995978 4.277290 5.061015 3.853570 3.606430 21 H 2.728086 3.892854 4.410086 4.806269 5.056203 22 O 4.107195 4.328416 5.049457 4.601854 4.608509 23 O 3.338512 3.478814 3.712533 4.192320 3.990703 11 12 13 14 15 11 H 0.000000 12 C 2.175557 0.000000 13 H 2.877985 1.109562 0.000000 14 H 2.267024 1.111192 1.767034 0.000000 15 C 5.923558 4.856288 4.873270 5.923562 0.000000 16 C 4.479146 3.707167 3.475454 4.807582 2.289039 17 C 4.807575 3.415694 3.002709 4.479151 2.289039 18 H 6.973565 5.901024 5.826777 6.973569 1.096990 19 H 4.160070 3.853579 3.606445 4.886806 3.259328 20 H 4.886797 3.220994 2.530792 4.160074 3.259328 21 H 5.800266 4.806272 5.056211 5.800268 1.098010 22 O 5.701675 4.192321 3.990709 5.217095 1.458211 23 O 5.217092 4.601860 4.608521 5.701680 1.458211 16 17 18 19 20 16 C 0.000000 17 C 1.345392 0.000000 18 H 3.006601 3.006601 0.000000 19 H 1.067178 2.245141 3.913827 0.000000 20 H 2.245141 1.067178 3.913827 2.900115 0.000000 21 H 2.981492 2.981492 1.868339 3.880890 3.880890 22 O 2.260649 1.403743 2.082112 3.321257 2.064487 23 O 1.403743 2.260649 2.082112 2.064487 3.321257 21 22 23 21 H 0.000000 22 O 2.083598 0.000000 23 O 2.083598 2.333923 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695087 0.8516485 0.8175912 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 366.3081623309 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551447055024E-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 0.000600137 -0.000000973 0.000306070 2 1 0.000055222 0.000000261 0.000029239 3 6 0.000603309 0.000000681 0.000310162 4 1 0.000054888 0.000000402 0.000028995 5 6 0.000603315 -0.000000680 0.000310166 6 1 0.000054889 -0.000000402 0.000028995 7 6 0.000600147 0.000000974 0.000306076 8 1 0.000055224 -0.000000261 0.000029240 9 6 0.000483536 0.000000454 0.000220852 10 1 0.000028921 -0.000001085 0.000023555 11 1 0.000039720 0.000000420 0.000006260 12 6 0.000483536 -0.000000454 0.000220852 13 1 0.000028922 0.000001084 0.000023555 14 1 0.000039720 -0.000000420 0.000006261 15 6 -0.000296429 -0.000000001 -0.000041603 16 6 -0.000824695 -0.000000051 -0.000471846 17 6 -0.000824695 0.000000052 -0.000471847 18 1 -0.000012625 0.000000000 0.000039703 19 1 -0.000082088 -0.000001160 -0.000048994 20 1 -0.000082088 0.000001160 -0.000048994 21 1 0.000010340 0.000000000 -0.000034680 22 8 -0.000809601 0.000008723 -0.000386008 23 8 -0.000809605 -0.000008724 -0.000386010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824695 RMS 0.000293413 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005604822 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.76675 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462413 -1.421008 0.582048 2 1 0 1.460526 -2.509557 0.561050 3 6 0 0.782868 -0.730982 1.509978 4 1 0 0.201956 -1.226073 2.284979 5 6 0 0.782862 0.730961 1.509988 6 1 0 0.201947 1.226037 2.284997 7 6 0 1.462401 1.421007 0.582068 8 1 0 1.460505 2.509556 0.561085 9 6 0 2.280150 0.771567 -0.494569 10 1 0 1.925880 1.137992 -1.480193 11 1 0 3.326638 1.133665 -0.402773 12 6 0 2.280159 -0.771546 -0.494578 13 1 0 1.925896 -1.137963 -1.480208 14 1 0 3.326650 -1.133634 -0.402783 15 6 0 -2.450189 -0.000010 0.356736 16 6 0 -1.054553 0.672707 -1.328267 17 6 0 -1.054547 -0.672690 -1.328277 18 1 0 -3.539509 -0.000014 0.227579 19 1 0 -0.576293 1.450014 -1.881395 20 1 0 -0.576280 -1.449985 -1.881417 21 1 0 -2.075913 -0.000016 1.389049 22 8 0 -1.907352 -1.166949 -0.328856 23 8 0 -1.907362 1.166943 -0.328838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088753 0.000000 3 C 1.341258 2.126738 0.000000 4 H 2.127610 2.490635 1.087750 0.000000 5 C 2.440049 3.443933 1.461943 2.183586 0.000000 6 H 3.390525 4.302404 2.183586 2.452110 1.087750 7 C 2.842015 3.930621 2.440049 3.390525 1.341258 8 H 3.930621 5.019113 3.443933 4.302404 2.126738 9 C 2.575885 3.542865 2.918512 4.004415 2.502353 10 H 3.319054 4.205691 3.706839 4.768357 3.226972 11 H 3.312335 4.205282 3.688671 4.749317 3.208056 12 C 1.499878 2.192448 2.502353 3.500208 2.918512 13 H 2.132564 2.502913 3.226973 4.142024 3.706842 14 H 2.127876 2.510888 3.208054 4.122660 3.688668 15 C 4.168748 4.651157 3.509550 3.500746 3.509548 16 C 3.790523 4.474589 3.660886 4.270799 3.381594 17 C 3.247216 3.642695 3.381594 3.865314 3.660882 18 H 5.211919 5.604406 4.567472 4.442373 4.567471 19 H 4.297399 5.078619 4.255052 5.012563 3.723684 20 H 3.197776 3.352151 3.723682 4.244366 4.255047 21 H 3.897464 4.414723 2.953229 2.737626 2.953227 22 O 3.499945 3.733247 3.287653 3.359287 3.771030 23 O 4.345411 5.064704 3.771035 4.124051 3.287654 6 7 8 9 10 6 H 0.000000 7 C 2.127610 0.000000 8 H 2.490634 1.088753 0.000000 9 C 3.500208 1.499878 2.192448 0.000000 10 H 4.142022 2.132564 2.502914 1.109607 0.000000 11 H 4.122661 2.127876 2.510887 1.111161 1.767194 12 C 4.004415 2.575885 3.542865 1.543114 2.177909 13 H 4.768361 3.319057 4.205694 2.177909 2.275955 14 H 4.749313 3.312333 4.205280 2.175633 2.878064 15 C 3.500744 4.168744 4.651151 4.867870 4.880506 16 C 3.865313 3.247212 3.642689 3.438760 3.020356 17 C 4.270795 3.790516 4.474580 3.728425 3.490644 18 H 4.442371 5.211915 5.604400 5.914834 5.837981 19 H 4.244367 3.197775 3.352146 3.246974 2.553270 20 H 5.012558 4.297391 5.078609 3.875285 3.622073 21 H 2.737623 3.897460 4.414717 4.808185 5.053905 22 O 4.124046 4.345404 5.064696 4.617411 4.618658 23 O 3.359288 3.499943 3.733242 4.209400 4.002524 11 12 13 14 15 11 H 0.000000 12 C 2.175633 0.000000 13 H 2.878062 1.109607 0.000000 14 H 2.267299 1.111161 1.767194 0.000000 15 C 5.935807 4.867874 4.880515 5.935811 0.000000 16 C 4.501539 3.728432 3.490657 4.828491 2.289014 17 C 4.828484 3.438763 3.020365 4.501544 2.289014 18 H 6.987599 5.914838 5.837989 6.987603 1.096950 19 H 4.185603 3.875294 3.622088 4.908614 3.259339 20 H 4.908605 3.246975 2.553275 4.185607 3.259339 21 H 5.803742 4.808188 5.053913 5.803744 1.098068 22 O 5.717775 4.209401 4.002530 5.234631 1.458237 23 O 5.234628 4.617417 4.618670 5.717780 1.458237 16 17 18 19 20 16 C 0.000000 17 C 1.345397 0.000000 18 H 3.008026 3.008026 0.000000 19 H 1.067188 2.245114 3.915482 0.000000 20 H 2.245114 1.067188 3.915482 2.899998 0.000000 21 H 2.979856 2.979856 1.868455 3.879079 3.879079 22 O 2.260624 1.403713 2.082136 3.321233 2.064536 23 O 1.403713 2.260624 2.082136 2.064536 3.321233 21 22 23 21 H 0.000000 22 O 2.083589 0.000000 23 O 2.083589 2.333892 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663418 0.8439667 0.8111814 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 365.7857735374 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553162723281E-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=1.03D-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 0.000529855 -0.000000787 0.000268415 2 1 0.000048374 0.000000237 0.000025380 3 6 0.000538866 0.000000548 0.000276968 4 1 0.000049121 0.000000343 0.000025895 5 6 0.000538872 -0.000000547 0.000276971 6 1 0.000049122 -0.000000343 0.000025896 7 6 0.000529864 0.000000788 0.000268420 8 1 0.000048376 -0.000000237 0.000025381 9 6 0.000427566 0.000000501 0.000193747 10 1 0.000026073 -0.000000918 0.000020725 11 1 0.000035009 0.000000308 0.000005669 12 6 0.000427569 -0.000000501 0.000193749 13 1 0.000026074 0.000000917 0.000020724 14 1 0.000035010 -0.000000308 0.000005670 15 6 -0.000274893 -0.000000001 -0.000048974 16 6 -0.000729340 0.000000016 -0.000413556 17 6 -0.000729338 -0.000000015 -0.000413555 18 1 -0.000011768 0.000000000 0.000031686 19 1 -0.000072792 -0.000001134 -0.000042720 20 1 -0.000072792 0.000001134 -0.000042720 21 1 0.000005477 0.000000000 -0.000031060 22 8 -0.000712150 0.000007744 -0.000336355 23 8 -0.000712153 -0.000007746 -0.000336356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729340 RMS 0.000259273 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005610079 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.02463 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472036 -1.421004 0.586932 2 1 0 1.470970 -2.509572 0.566516 3 6 0 0.792729 -0.730976 1.515009 4 1 0 0.212671 -1.225993 2.290692 5 6 0 0.792724 0.730956 1.515020 6 1 0 0.212662 1.225957 2.290711 7 6 0 1.472024 1.421003 0.586952 8 1 0 1.470949 2.509571 0.566552 9 6 0 2.287938 0.771562 -0.491036 10 1 0 1.931297 1.137839 -1.475908 11 1 0 3.334543 1.133794 -0.401483 12 6 0 2.287946 -0.771541 -0.491045 13 1 0 1.931314 -1.137810 -1.475924 14 1 0 3.334555 -1.133762 -0.401493 15 6 0 -2.455344 -0.000010 0.355779 16 6 0 -1.067774 0.672710 -1.335838 17 6 0 -1.067769 -0.672693 -1.335848 18 1 0 -3.545468 -0.000014 0.233911 19 1 0 -0.591685 1.449959 -1.890937 20 1 0 -0.591673 -1.449930 -1.890959 21 1 0 -2.073985 -0.000016 1.385551 22 8 0 -1.917036 -1.166935 -0.333451 23 8 0 -1.917045 1.166929 -0.333433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088760 0.000000 3 C 1.341239 2.126747 0.000000 4 H 2.127634 2.490718 1.087747 0.000000 5 C 2.440029 3.443937 1.461932 2.183524 0.000000 6 H 3.390470 4.302368 2.183524 2.451950 1.087747 7 C 2.842007 3.930628 2.440029 3.390470 1.341239 8 H 3.930628 5.019144 3.443937 4.302368 2.126747 9 C 2.575861 3.542837 2.918473 4.004369 2.502314 10 H 3.318721 4.205592 3.705994 4.767459 3.226074 11 H 3.312535 4.205240 3.689326 4.749999 3.208755 12 C 1.499849 2.192404 2.502314 3.500194 2.918473 13 H 2.132255 2.503039 3.226076 4.141124 3.705997 14 H 2.128020 2.510547 3.208753 4.123412 3.689323 15 C 4.182938 4.664574 3.525352 3.516423 3.525350 16 C 3.811997 4.493449 3.682273 4.289095 3.404737 17 C 3.272256 3.665829 3.404737 3.885545 3.682269 18 H 5.226776 5.619000 4.582082 4.456118 4.582081 19 H 4.317547 5.096225 4.274758 5.029288 3.746211 20 H 3.224853 3.378834 3.746209 4.264191 4.274752 21 H 3.902725 4.419887 2.961269 2.747926 2.961267 22 O 3.521003 3.753824 3.309032 3.380128 3.789674 23 O 4.362379 5.079884 3.789679 4.140991 3.309033 6 7 8 9 10 6 H 0.000000 7 C 2.127634 0.000000 8 H 2.490718 1.088760 0.000000 9 C 3.500194 1.499849 2.192405 0.000000 10 H 4.141122 2.132254 2.503041 1.109651 0.000000 11 H 4.123414 2.128020 2.510545 1.111131 1.767344 12 C 4.004369 2.575861 3.542837 1.543104 2.177817 13 H 4.767462 3.318724 4.205595 2.177817 2.275649 14 H 4.749995 3.312532 4.205237 2.175704 2.878137 15 C 3.516421 4.182934 4.664569 4.879666 4.887986 16 C 3.885544 3.272253 3.665823 3.461830 3.038157 17 C 4.289091 3.811990 4.493441 3.749713 3.506000 18 H 4.456117 5.226773 5.618995 5.928702 5.849201 19 H 4.264192 3.224852 3.378829 3.272946 2.575870 20 H 5.029283 4.317539 5.096216 3.897046 3.637883 21 H 2.747923 3.902721 4.419881 4.810747 5.052223 22 O 4.140986 4.362372 5.079876 4.632969 4.628916 23 O 3.380129 3.521002 3.753820 4.226469 4.014454 11 12 13 14 15 11 H 0.000000 12 C 2.175704 0.000000 13 H 2.878134 1.109651 0.000000 14 H 2.267556 1.111132 1.767344 0.000000 15 C 5.948256 4.879670 4.887995 5.948259 0.000000 16 C 4.523938 3.749719 3.506014 4.849417 2.288988 17 C 4.849410 3.461833 3.038166 4.523943 2.288988 18 H 7.001700 5.928705 5.849210 7.001703 1.096915 19 H 4.211140 3.897055 3.637899 4.930459 3.259351 20 H 4.930450 3.272946 2.575875 4.211144 3.259351 21 H 5.807856 4.810750 5.052231 5.807858 1.098120 22 O 5.733852 4.226470 4.014460 5.252136 1.458261 23 O 5.252134 4.632976 4.628928 5.733858 1.458261 16 17 18 19 20 16 C 0.000000 17 C 1.345403 0.000000 18 H 3.009259 3.009259 0.000000 19 H 1.067199 2.245090 3.916917 0.000000 20 H 2.245090 1.067199 3.916917 2.899889 0.000000 21 H 2.978419 2.978419 1.868566 3.877502 3.877502 22 O 2.260601 1.403684 2.082162 3.321212 2.064583 23 O 1.403684 2.260601 2.082162 2.064583 3.321212 21 22 23 21 H 0.000000 22 O 2.083579 0.000000 23 O 2.083579 2.333864 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632550 0.8363536 0.8047932 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 365.2658086694 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554676102087E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 0.000466031 -0.000000641 0.000234601 2 1 0.000042265 0.000000219 0.000021987 3 6 0.000478480 0.000000423 0.000245732 4 1 0.000043680 0.000000288 0.000022958 5 6 0.000478485 -0.000000422 0.000245736 6 1 0.000043681 -0.000000288 0.000022958 7 6 0.000466040 0.000000642 0.000234606 8 1 0.000042266 -0.000000219 0.000021988 9 6 0.000376663 0.000000537 0.000169487 10 1 0.000023410 -0.000000782 0.000018199 11 1 0.000030723 0.000000214 0.000005110 12 6 0.000376666 -0.000000536 0.000169489 13 1 0.000023412 0.000000782 0.000018199 14 1 0.000030723 -0.000000214 0.000005112 15 6 -0.000252162 -0.000000001 -0.000052738 16 6 -0.000642636 0.000000068 -0.000361225 17 6 -0.000642636 -0.000000068 -0.000361225 18 1 -0.000010791 0.000000000 0.000025171 19 1 -0.000064348 -0.000001115 -0.000037087 20 1 -0.000064347 0.000001115 -0.000037087 21 1 0.000001837 0.000000000 -0.000027683 22 8 -0.000623720 0.000006886 -0.000292144 23 8 -0.000623723 -0.000006887 -0.000292145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642636 RMS 0.000228166 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005649359 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.28252 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481651 -1.420999 0.591784 2 1 0 1.481339 -2.509584 0.571900 3 6 0 0.802667 -0.730971 1.520074 4 1 0 0.223478 -1.225915 2.296448 5 6 0 0.802662 0.730950 1.520085 6 1 0 0.223470 1.225878 2.296467 7 6 0 1.481639 1.420998 0.591804 8 1 0 1.481319 2.509583 0.571936 9 6 0 2.295736 0.771558 -0.487521 10 1 0 1.936796 1.137698 -1.471656 11 1 0 3.342454 1.133913 -0.400158 12 6 0 2.295745 -0.771537 -0.487531 13 1 0 1.936813 -1.137669 -1.471671 14 1 0 3.342466 -1.133882 -0.400167 15 6 0 -2.460706 -0.000010 0.354642 16 6 0 -1.081003 0.672713 -1.343362 17 6 0 -1.080997 -0.672696 -1.343372 18 1 0 -3.551544 -0.000014 0.239634 19 1 0 -0.607095 1.449908 -1.900424 20 1 0 -0.607083 -1.449879 -1.900446 21 1 0 -2.072704 -0.000016 1.381981 22 8 0 -1.926677 -1.166922 -0.337979 23 8 0 -1.926687 1.166917 -0.337962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088767 0.000000 3 C 1.341224 2.126757 0.000000 4 H 2.127660 2.490801 1.087744 0.000000 5 C 2.440011 3.443940 1.461921 2.183464 0.000000 6 H 3.390417 4.302331 2.183464 2.451793 1.087744 7 C 2.841997 3.930633 2.440011 3.390417 1.341224 8 H 3.930633 5.019168 3.443940 4.302331 2.126757 9 C 2.575838 3.542811 2.918439 4.004327 2.502280 10 H 3.318414 4.205500 3.705215 4.766627 3.225247 11 H 3.312720 4.205201 3.689932 4.750630 3.209401 12 C 1.499823 2.192364 2.502280 3.500184 2.918439 13 H 2.131970 2.503156 3.225248 4.140293 3.705218 14 H 2.128154 2.510233 3.209399 4.124111 3.689929 15 C 4.197335 4.678128 3.541488 3.532463 3.541486 16 C 3.833486 4.512299 3.703755 4.307514 3.427960 17 C 3.297264 3.688902 3.427960 3.905893 3.703752 18 H 5.241781 5.633673 4.597062 4.470359 4.597061 19 H 4.337750 5.113856 4.294586 5.046149 3.768845 20 H 3.251900 3.405434 3.768843 4.284147 4.294581 21 H 3.908585 4.425538 2.970037 2.758900 2.970035 22 O 3.541993 3.774281 3.330426 3.401008 3.808361 23 O 4.379327 5.095013 3.808366 4.158001 3.330428 6 7 8 9 10 6 H 0.000000 7 C 2.127660 0.000000 8 H 2.490801 1.088767 0.000000 9 C 3.500184 1.499824 2.192364 0.000000 10 H 4.140292 2.131969 2.503158 1.109692 0.000000 11 H 4.124113 2.128154 2.510231 1.111104 1.767482 12 C 4.004327 2.575838 3.542811 1.543095 2.177734 13 H 4.766631 3.318417 4.205503 2.177733 2.275367 14 H 4.750626 3.312717 4.205198 2.175770 2.878206 15 C 3.532461 4.197331 4.678123 4.891656 4.895689 16 C 3.905893 3.297261 3.688896 3.484910 3.056106 17 C 4.307511 3.833479 4.512291 3.771031 3.521514 18 H 4.470358 5.241778 5.633668 5.942623 5.860442 19 H 4.284148 3.251899 3.405430 3.298922 2.598596 20 H 5.046144 4.337741 5.113847 3.918864 3.653866 21 H 2.758897 3.908582 4.425532 4.813900 5.051111 22 O 4.157997 4.379320 5.095005 4.648531 4.639281 23 O 3.401010 3.541992 3.774277 4.243528 4.026490 11 12 13 14 15 11 H 0.000000 12 C 2.175770 0.000000 13 H 2.878203 1.109692 0.000000 14 H 2.267795 1.111104 1.767482 0.000000 15 C 5.960886 4.891659 4.895698 5.960890 0.000000 16 C 4.546351 3.771038 3.521528 4.870367 2.288964 17 C 4.870360 3.484913 3.056115 4.546356 2.288964 18 H 7.015863 5.942627 5.860452 7.015867 1.096885 19 H 4.236696 3.918873 3.653882 4.952351 3.259365 20 H 4.952341 3.298922 2.598602 4.236700 3.259365 21 H 5.812551 4.813903 5.051120 5.812553 1.098167 22 O 5.749909 4.243530 4.026496 5.269614 1.458285 23 O 5.269611 4.648538 4.639294 5.749915 1.458285 16 17 18 19 20 16 C 0.000000 17 C 1.345409 0.000000 18 H 3.010318 3.010318 0.000000 19 H 1.067211 2.245070 3.918150 0.000000 20 H 2.245070 1.067211 3.918150 2.899787 0.000000 21 H 2.977168 2.977168 1.868670 3.876141 3.876141 22 O 2.260579 1.403655 2.082188 3.321194 2.064629 23 O 1.403656 2.260579 2.082188 2.064629 3.321194 21 22 23 21 H 0.000000 22 O 2.083568 0.000000 23 O 2.083568 2.333839 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602467 0.8288120 0.7984305 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 364.7484871182 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556005379256E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 0.000408013 -0.000000525 0.000204150 2 1 0.000036766 0.000000202 0.000018971 3 6 0.000422251 0.000000313 0.000216574 4 1 0.000038578 0.000000239 0.000020189 5 6 0.000422256 -0.000000313 0.000216578 6 1 0.000038579 -0.000000239 0.000020190 7 6 0.000408022 0.000000525 0.000204155 8 1 0.000036767 -0.000000202 0.000018972 9 6 0.000330526 0.000000556 0.000147849 10 1 0.000020959 -0.000000666 0.000015936 11 1 0.000026848 0.000000133 0.000004613 12 6 0.000330532 -0.000000556 0.000147852 13 1 0.000020960 0.000000665 0.000015936 14 1 0.000026849 -0.000000133 0.000004615 15 6 -0.000228705 -0.000000001 -0.000053616 16 6 -0.000563908 0.000000092 -0.000314292 17 6 -0.000563908 -0.000000092 -0.000314292 18 1 -0.000009680 0.000000000 0.000019946 19 1 -0.000056691 -0.000001102 -0.000032032 20 1 -0.000056690 0.000001102 -0.000032032 21 1 -0.000000775 0.000000000 -0.000024599 22 8 -0.000543773 0.000006158 -0.000252832 23 8 -0.000543776 -0.000006159 -0.000252833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563908 RMS 0.000199878 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005747165 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.54041 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491255 -1.420994 0.596603 2 1 0 1.491637 -2.509594 0.577206 3 6 0 0.812666 -0.730965 1.525161 4 1 0 0.234354 -1.225838 2.302231 5 6 0 0.812660 0.730945 1.525172 6 1 0 0.234346 1.225801 2.302250 7 6 0 1.491243 1.420993 0.596623 8 1 0 1.491617 2.509593 0.577243 9 6 0 2.303552 0.771554 -0.484018 10 1 0 1.942388 1.137568 -1.467430 11 1 0 3.350377 1.134024 -0.398785 12 6 0 2.303560 -0.771533 -0.484027 13 1 0 1.942406 -1.137539 -1.467445 14 1 0 3.350390 -1.133992 -0.398794 15 6 0 -2.466245 -0.000010 0.353353 16 6 0 -1.094243 0.672716 -1.350847 17 6 0 -1.094237 -0.672699 -1.350857 18 1 0 -3.557722 -0.000014 0.244824 19 1 0 -0.622532 1.449861 -1.909865 20 1 0 -0.622519 -1.449831 -1.909887 21 1 0 -2.071990 -0.000016 1.378354 22 8 0 -1.936277 -1.166911 -0.342446 23 8 0 -1.936287 1.166906 -0.342429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088773 0.000000 3 C 1.341210 2.126768 0.000000 4 H 2.127687 2.490883 1.087741 0.000000 5 C 2.439995 3.443943 1.461910 2.183405 0.000000 6 H 3.390366 4.302294 2.183405 2.451639 1.087741 7 C 2.841987 3.930635 2.439995 3.390366 1.341210 8 H 3.930635 5.019187 3.443943 4.302294 2.126768 9 C 2.575817 3.542787 2.918408 4.004290 2.502249 10 H 3.318131 4.205414 3.704496 4.765859 3.224484 11 H 3.312892 4.205167 3.690492 4.751214 3.209999 12 C 1.499800 2.192326 2.502249 3.500177 2.918408 13 H 2.131708 2.503264 3.224486 4.139528 3.704500 14 H 2.128278 2.509944 3.209996 4.124760 3.690489 15 C 4.211908 4.691796 3.557905 3.548804 3.557903 16 C 3.854995 4.531144 3.725325 4.326044 3.451254 17 C 3.322246 3.711921 3.451254 3.926343 3.725321 18 H 5.256910 5.648406 4.612357 4.485020 4.612356 19 H 4.358014 5.131522 4.314533 5.063138 3.791582 20 H 3.278927 3.431965 3.791580 4.304223 4.314528 21 H 3.914975 4.431620 2.979443 2.770453 2.979441 22 O 3.562913 3.794622 3.351820 3.421904 3.827077 23 O 4.396255 5.110093 3.827081 4.175060 3.351821 6 7 8 9 10 6 H 0.000000 7 C 2.127687 0.000000 8 H 2.490883 1.088773 0.000000 9 C 3.500177 1.499801 2.192326 0.000000 10 H 4.139527 2.131708 2.503265 1.109731 0.000000 11 H 4.124762 2.128278 2.509942 1.111078 1.767611 12 C 4.004289 2.575817 3.542787 1.543087 2.177657 13 H 4.765863 3.318134 4.205417 2.177657 2.275107 14 H 4.751210 3.312888 4.205163 2.175831 2.878270 15 C 3.548803 4.211905 4.691791 4.903821 4.903609 16 C 3.926343 3.322243 3.711916 3.508015 3.074217 17 C 4.326041 3.854989 4.531136 3.792393 3.537195 18 H 4.485019 5.256907 5.648402 5.956597 5.871722 19 H 4.304225 3.278927 3.431962 3.324921 2.621467 20 H 5.063133 4.358006 5.131513 3.940754 3.670034 21 H 2.770451 3.914972 4.431615 4.817584 5.050527 22 O 4.175056 4.396248 5.110085 4.664101 4.649759 23 O 3.421906 3.562912 3.794619 4.260585 4.038640 11 12 13 14 15 11 H 0.000000 12 C 2.175831 0.000000 13 H 2.878266 1.109731 0.000000 14 H 2.268016 1.111078 1.767611 0.000000 15 C 5.973679 4.903825 4.903620 5.973683 0.000000 16 C 4.568794 3.792400 3.537210 4.891356 2.288941 17 C 4.891349 3.508018 3.074227 4.568800 2.288941 18 H 7.030086 5.956601 5.871732 7.030090 1.096859 19 H 4.262291 3.940764 3.670052 4.974308 3.259380 20 H 4.974298 3.324922 2.621474 4.262296 3.259380 21 H 5.817761 4.817587 5.050536 5.817763 1.098209 22 O 5.765952 4.260586 4.038647 5.287070 1.458308 23 O 5.287067 4.664108 4.649773 5.765958 1.458308 16 17 18 19 20 16 C 0.000000 17 C 1.345415 0.000000 18 H 3.011222 3.011222 0.000000 19 H 1.067224 2.245051 3.919204 0.000000 20 H 2.245051 1.067224 3.919204 2.899692 0.000000 21 H 2.976087 2.976087 1.868766 3.874978 3.874978 22 O 2.260558 1.403627 2.082215 3.321178 2.064673 23 O 1.403627 2.260558 2.082215 2.064673 3.321178 21 22 23 21 H 0.000000 22 O 2.083558 0.000000 23 O 2.083558 2.333817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573154 0.8213442 0.7920971 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 364.2340083639 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557167386144E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 0.000355305 -0.000000430 0.000176729 2 1 0.000031833 0.000000185 0.000016296 3 6 0.000370123 0.000000215 0.000189479 4 1 0.000033832 0.000000192 0.000017617 5 6 0.000370129 -0.000000215 0.000189483 6 1 0.000033833 -0.000000192 0.000017617 7 6 0.000355314 0.000000430 0.000176734 8 1 0.000031835 -0.000000185 0.000016297 9 6 0.000288836 0.000000561 0.000128583 10 1 0.000018719 -0.000000569 0.000013900 11 1 0.000023355 0.000000071 0.000004190 12 6 0.000288843 -0.000000560 0.000128588 13 1 0.000018721 0.000000568 0.000013899 14 1 0.000023356 -0.000000070 0.000004193 15 6 -0.000205018 -0.000000001 -0.000052273 16 6 -0.000492624 0.000000121 -0.000272212 17 6 -0.000492624 -0.000000121 -0.000272212 18 1 -0.000008438 0.000000000 0.000015802 19 1 -0.000049762 -0.000001095 -0.000027506 20 1 -0.000049762 0.000001095 -0.000027506 21 1 -0.000002554 0.000000000 -0.000021830 22 8 -0.000471625 0.000005569 -0.000217933 23 8 -0.000471627 -0.000005570 -0.000217934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492624 RMS 0.000174201 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005930297 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.79830 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500847 -1.420989 0.601388 2 1 0 1.501864 -2.509602 0.582437 3 6 0 0.822708 -0.730961 1.530259 4 1 0 0.245274 -1.225763 2.308021 5 6 0 0.822703 0.730940 1.530270 6 1 0 0.245266 1.225726 2.308040 7 6 0 1.500835 1.420988 0.601409 8 1 0 1.501845 2.509601 0.582474 9 6 0 2.311392 0.771551 -0.480519 10 1 0 1.948090 1.137448 -1.463228 11 1 0 3.358321 1.134127 -0.397347 12 6 0 2.311401 -0.771530 -0.480528 13 1 0 1.948109 -1.137420 -1.463243 14 1 0 3.358334 -1.134095 -0.397354 15 6 0 -2.471931 -0.000010 0.351939 16 6 0 -1.107502 0.672719 -1.358301 17 6 0 -1.107496 -0.672703 -1.358311 18 1 0 -3.563981 -0.000014 0.249562 19 1 0 -0.638006 1.449817 -1.919272 20 1 0 -0.637994 -1.449788 -1.919293 21 1 0 -2.071762 -0.000016 1.374685 22 8 0 -1.945837 -1.166902 -0.346855 23 8 0 -1.945847 1.166897 -0.346837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088778 0.000000 3 C 1.341198 2.126778 0.000000 4 H 2.127715 2.490964 1.087738 0.000000 5 C 2.439979 3.443946 1.461901 2.183347 0.000000 6 H 3.390316 4.302258 2.183347 2.451489 1.087738 7 C 2.841977 3.930636 2.439979 3.390316 1.341198 8 H 3.930636 5.019203 3.443946 4.302258 2.126778 9 C 2.575798 3.542763 2.918381 4.004255 2.502222 10 H 3.317871 4.205334 3.703835 4.765151 3.223783 11 H 3.313050 4.205136 3.691009 4.751753 3.210549 12 C 1.499780 2.192291 2.502222 3.500173 2.918381 13 H 2.131469 2.503363 3.223785 4.138826 3.703839 14 H 2.128393 2.509679 3.210546 4.125361 3.691005 15 C 4.226627 4.705554 3.574546 3.565380 3.574545 16 C 3.876530 4.549992 3.746973 4.344670 3.474611 17 C 3.347209 3.734898 3.474611 3.946879 3.746970 18 H 5.272137 5.663182 4.627906 4.500015 4.627905 19 H 4.378350 5.149232 4.334598 5.080248 3.814419 20 H 3.305950 3.458446 3.814416 4.324412 4.334593 21 H 3.921822 4.438073 2.989388 2.782486 2.989387 22 O 3.583762 3.814849 3.373195 3.442789 3.845805 23 O 4.413160 5.125125 3.845809 4.192148 3.373197 6 7 8 9 10 6 H 0.000000 7 C 2.127715 0.000000 8 H 2.490964 1.088778 0.000000 9 C 3.500173 1.499780 2.192291 0.000000 10 H 4.138824 2.131468 2.503364 1.109769 0.000000 11 H 4.125363 2.128393 2.509677 1.111053 1.767729 12 C 4.004255 2.575798 3.542763 1.543080 2.177588 13 H 4.765156 3.317874 4.205338 2.177588 2.274867 14 H 4.751748 3.313046 4.205132 2.175888 2.878329 15 C 3.565379 4.226623 4.705549 4.916145 4.911744 16 C 3.946880 3.347206 3.734894 3.531162 3.092511 17 C 4.344667 3.876523 4.549985 3.813815 3.553063 18 H 4.500015 5.272135 5.663178 5.970623 5.883060 19 H 4.324414 3.305950 3.458444 3.350971 2.644512 20 H 5.080243 4.378342 5.149224 3.962738 3.686409 21 H 2.782484 3.921818 4.438068 4.821736 5.050425 22 O 4.192144 4.413153 5.125118 4.679686 4.660363 23 O 3.442791 3.583761 3.814846 4.277646 4.050918 11 12 13 14 15 11 H 0.000000 12 C 2.175888 0.000000 13 H 2.878325 1.109769 0.000000 14 H 2.268222 1.111053 1.767729 0.000000 15 C 5.986613 4.916149 4.911755 5.986617 0.000000 16 C 4.591286 3.813823 3.553079 4.912402 2.288920 17 C 4.912394 3.531166 3.092522 4.591292 2.288920 18 H 7.044362 5.970627 5.883071 7.044366 1.096838 19 H 4.287954 3.962748 3.686427 4.996355 3.259398 20 H 4.996345 3.350972 2.644519 4.287959 3.259398 21 H 5.823417 4.821740 5.050434 5.823419 1.098247 22 O 5.781987 4.277647 4.050926 5.304513 1.458329 23 O 5.304509 4.679693 4.660378 5.781993 1.458329 16 17 18 19 20 16 C 0.000000 17 C 1.345422 0.000000 18 H 3.011990 3.011990 0.000000 19 H 1.067237 2.245036 3.920099 0.000000 20 H 2.245036 1.067237 3.920099 2.899605 0.000000 21 H 2.975162 2.975162 1.868855 3.873994 3.873994 22 O 2.260539 1.403600 2.082242 3.321164 2.064713 23 O 1.403600 2.260539 2.082242 2.064713 3.321165 21 22 23 21 H 0.000000 22 O 2.083550 0.000000 23 O 2.083550 2.333798 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544597 0.8139524 0.7857962 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 363.7225563457 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558177716006E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 0.000307527 -0.000000355 0.000152074 2 1 0.000027402 0.000000169 0.000013918 3 6 0.000322022 0.000000130 0.000164442 4 1 0.000029431 0.000000148 0.000015231 5 6 0.000322029 -0.000000130 0.000164446 6 1 0.000029432 -0.000000148 0.000015232 7 6 0.000307536 0.000000355 0.000152079 8 1 0.000027403 -0.000000169 0.000013919 9 6 0.000251260 0.000000550 0.000111460 10 1 0.000016677 -0.000000485 0.000012066 11 1 0.000020222 0.000000023 0.000003831 12 6 0.000251268 -0.000000549 0.000111467 13 1 0.000016681 0.000000483 0.000012065 14 1 0.000020224 -0.000000022 0.000003834 15 6 -0.000181540 0.000000000 -0.000049309 16 6 -0.000428247 0.000000144 -0.000234572 17 6 -0.000428246 -0.000000144 -0.000234571 18 1 -0.000007098 0.000000000 0.000012541 19 1 -0.000043518 -0.000001096 -0.000023460 20 1 -0.000043518 0.000001096 -0.000023460 21 1 -0.000003674 0.000000000 -0.000019371 22 8 -0.000406636 0.000005108 -0.000186930 23 8 -0.000406637 -0.000005109 -0.000186931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428247 RMS 0.000150946 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006222964 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.05619 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510422 -1.420984 0.606139 2 1 0 1.512021 -2.509608 0.587592 3 6 0 0.832776 -0.730956 1.535355 4 1 0 0.256211 -1.225690 2.313800 5 6 0 0.832771 0.730936 1.535366 6 1 0 0.256204 1.225654 2.313819 7 6 0 1.510410 1.420982 0.606160 8 1 0 1.512002 2.509607 0.587629 9 6 0 2.319269 0.771547 -0.477013 10 1 0 1.953922 1.137337 -1.459044 11 1 0 3.366295 1.134222 -0.395821 12 6 0 2.319279 -0.771527 -0.477022 13 1 0 1.953942 -1.137310 -1.459059 14 1 0 3.366309 -1.134189 -0.395828 15 6 0 -2.477733 -0.000010 0.350426 16 6 0 -1.120790 0.672723 -1.365734 17 6 0 -1.120784 -0.672706 -1.365744 18 1 0 -3.570300 -0.000014 0.253928 19 1 0 -0.653536 1.449777 -1.928660 20 1 0 -0.653523 -1.449748 -1.928681 21 1 0 -2.071936 -0.000016 1.370989 22 8 0 -1.955354 -1.166894 -0.351207 23 8 0 -1.955364 1.166888 -0.351189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088783 0.000000 3 C 1.341187 2.126789 0.000000 4 H 2.127743 2.491044 1.087734 0.000000 5 C 2.439965 3.443949 1.461892 2.183292 0.000000 6 H 3.390269 4.302223 2.183292 2.451343 1.087734 7 C 2.841966 3.930635 2.439965 3.390269 1.341187 8 H 3.930635 5.019215 3.443949 4.302223 2.126789 9 C 2.575781 3.542741 2.918357 4.004223 2.502198 10 H 3.317632 4.205259 3.703230 4.764501 3.223140 11 H 3.313196 4.205108 3.691483 4.752247 3.211054 12 C 1.499761 2.192258 2.502198 3.500171 2.918356 13 H 2.131250 2.503453 3.223143 4.138184 3.703235 14 H 2.128498 2.509437 3.211051 4.125913 3.691478 15 C 4.241454 4.719371 3.591352 3.582119 3.591351 16 C 3.898098 4.568851 3.768693 4.363378 3.498023 17 C 3.372163 3.757844 3.498023 3.967486 3.768690 18 H 5.287432 5.677973 4.643642 4.515256 4.643641 19 H 4.398771 5.167000 4.354781 5.097472 3.837358 20 H 3.332987 3.484898 3.837355 4.344705 4.354776 21 H 3.929050 4.444829 2.999773 2.794894 2.999772 22 O 3.604536 3.834960 3.394529 3.463630 3.864525 23 O 4.430038 5.140107 3.864529 4.209235 3.394531 6 7 8 9 10 6 H 0.000000 7 C 2.127743 0.000000 8 H 2.491044 1.088783 0.000000 9 C 3.500171 1.499761 2.192258 0.000000 10 H 4.138181 2.131249 2.503455 1.109804 0.000000 11 H 4.125916 2.128499 2.509435 1.111030 1.767837 12 C 4.004223 2.575781 3.542741 1.543074 2.177525 13 H 4.764507 3.317636 4.205264 2.177525 2.274647 14 H 4.752241 3.313192 4.205103 2.175940 2.878385 15 C 3.582119 4.241451 4.719367 4.928609 4.920092 16 C 3.967487 3.372161 3.757840 3.554377 3.111017 17 C 4.363376 3.898092 4.568845 3.835320 3.569143 18 H 4.515257 5.287430 5.677970 5.984698 5.894478 19 H 4.344708 3.332987 3.484897 3.377106 2.667770 20 H 5.097469 4.398764 5.166992 3.984845 3.703018 21 H 2.794893 3.929046 4.444825 4.826293 5.050761 22 O 4.209232 4.430032 5.140100 4.695294 4.671106 23 O 3.463634 3.604535 3.834958 4.294720 4.063340 11 12 13 14 15 11 H 0.000000 12 C 2.175940 0.000000 13 H 2.878380 1.109804 0.000000 14 H 2.268411 1.111030 1.767837 0.000000 15 C 5.999669 4.928613 4.920105 5.999673 0.000000 16 C 4.613853 3.835327 3.569160 4.933528 2.288901 17 C 4.933520 3.554381 3.111030 4.613860 2.288901 18 H 7.058684 5.984702 5.894491 7.058688 1.096820 19 H 4.313724 3.984855 3.703037 5.018526 3.259419 20 H 5.018516 3.377107 2.667778 4.313730 3.259419 21 H 5.829448 4.826297 5.050773 5.829450 1.098281 22 O 5.798024 4.294722 4.063350 5.321951 1.458350 23 O 5.321947 4.695302 4.671122 5.798030 1.458350 16 17 18 19 20 16 C 0.000000 17 C 1.345429 0.000000 18 H 3.012637 3.012637 0.000000 19 H 1.067251 2.245023 3.920854 0.000000 20 H 2.245023 1.067251 3.920854 2.899525 0.000000 21 H 2.974375 2.974375 1.868936 3.873169 3.873169 22 O 2.260521 1.403572 2.082269 3.321153 2.064751 23 O 1.403572 2.260521 2.082269 2.064751 3.321153 21 22 23 21 H 0.000000 22 O 2.083543 0.000000 23 O 2.083543 2.333782 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516785 0.8066384 0.7795309 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 363.2143031426 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559050829456E-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=1.05D-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 0.000264347 -0.000000297 0.000129968 2 1 0.000023429 0.000000151 0.000011809 3 6 0.000277820 0.000000064 0.000141416 4 1 0.000025368 0.000000109 0.000013032 5 6 0.000277828 -0.000000063 0.000141422 6 1 0.000025369 -0.000000109 0.000013033 7 6 0.000264357 0.000000297 0.000129973 8 1 0.000023430 -0.000000151 0.000011810 9 6 0.000217471 0.000000525 0.000096262 10 1 0.000014820 -0.000000411 0.000010413 11 1 0.000017422 -0.000000013 0.000003524 12 6 0.000217484 -0.000000524 0.000096272 13 1 0.000014824 0.000000409 0.000010412 14 1 0.000017425 0.000000014 0.000003528 15 6 -0.000158647 0.000000000 -0.000045226 16 6 -0.000370295 0.000000162 -0.000200976 17 6 -0.000370295 -0.000000161 -0.000200976 18 1 -0.000005687 0.000000000 0.000009994 19 1 -0.000037913 -0.000001109 -0.000019848 20 1 -0.000037912 0.000001109 -0.000019848 21 1 -0.000004287 0.000000000 -0.000017210 22 8 -0.000348178 0.000004761 -0.000159391 23 8 -0.000348180 -0.000004762 -0.000159392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370295 RMS 0.000129939 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006658747 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.31409 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519978 -1.420979 0.610854 2 1 0 1.522106 -2.509613 0.592672 3 6 0 0.842848 -0.730952 1.540434 4 1 0 0.267131 -1.225620 2.319543 5 6 0 0.842844 0.730932 1.540445 6 1 0 0.267125 1.225584 2.319563 7 6 0 1.519967 1.420977 0.610875 8 1 0 1.522088 2.509612 0.592710 9 6 0 2.327195 0.771545 -0.473492 10 1 0 1.959911 1.137236 -1.454873 11 1 0 3.374312 1.134310 -0.394184 12 6 0 2.327206 -0.771524 -0.473500 13 1 0 1.959933 -1.137209 -1.454888 14 1 0 3.374326 -1.134276 -0.394188 15 6 0 -2.483614 -0.000010 0.348844 16 6 0 -1.134119 0.672726 -1.373157 17 6 0 -1.134114 -0.672710 -1.373167 18 1 0 -3.576652 -0.000014 0.258005 19 1 0 -0.669145 1.449741 -1.938050 20 1 0 -0.669133 -1.449711 -1.938071 21 1 0 -2.072422 -0.000016 1.367278 22 8 0 -1.964828 -1.166887 -0.355502 23 8 0 -1.964838 1.166881 -0.355484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088788 0.000000 3 C 1.341178 2.126800 0.000000 4 H 2.127771 2.491121 1.087731 0.000000 5 C 2.439953 3.443951 1.461884 2.183239 0.000000 6 H 3.390224 4.302189 2.183239 2.451203 1.087731 7 C 2.841956 3.930633 2.439953 3.390224 1.341178 8 H 3.930633 5.019225 3.443951 4.302188 2.126800 9 C 2.575765 3.542721 2.918335 4.004194 2.502177 10 H 3.317414 4.205190 3.702677 4.763907 3.222554 11 H 3.313330 4.205083 3.691918 4.752700 3.211516 12 C 1.499744 2.192227 2.502177 3.500171 2.918335 13 H 2.131051 2.503535 3.222558 4.137599 3.702683 14 H 2.128595 2.509216 3.211512 4.126420 3.691911 15 C 4.256354 4.733218 3.608256 3.598940 3.608256 16 C 3.919711 4.587734 3.790478 4.382151 3.521484 17 C 3.397123 3.780772 3.521482 3.988145 3.790475 18 H 5.302761 5.692751 4.659493 4.530641 4.659493 19 H 4.419298 5.184845 4.375087 5.114808 3.860404 20 H 3.360066 3.511350 3.860401 4.365098 4.375083 21 H 3.936578 4.451822 3.010490 2.807565 3.010489 22 O 3.625228 3.854952 3.415795 3.484387 3.883214 23 O 4.446883 5.155035 3.883217 4.226289 3.415798 6 7 8 9 10 6 H 0.000000 7 C 2.127771 0.000000 8 H 2.491121 1.088788 0.000000 9 C 3.500171 1.499744 2.192227 0.000000 10 H 4.137596 2.131050 2.503538 1.109837 0.000000 11 H 4.126423 2.128595 2.509213 1.111009 1.767937 12 C 4.004194 2.575765 3.542721 1.543069 2.177467 13 H 4.763914 3.317419 4.205196 2.177467 2.274445 14 H 4.752693 3.313325 4.205077 2.175988 2.878435 15 C 3.598941 4.256351 4.733215 4.941196 4.928655 16 C 3.988147 3.397122 3.780769 3.577690 3.129771 17 C 4.382150 3.919705 4.587728 3.856935 3.585466 18 H 4.530643 5.302759 5.692749 5.998817 5.905998 19 H 4.365102 3.360068 3.511349 3.403372 2.691292 20 H 5.114805 4.419291 5.184837 4.007113 3.719899 21 H 2.807565 3.936575 4.451819 4.831187 5.051494 22 O 4.226287 4.446877 5.155029 4.710934 4.682005 23 O 3.484391 3.625228 3.854951 4.311817 4.075927 11 12 13 14 15 11 H 0.000000 12 C 2.175988 0.000000 13 H 2.878430 1.109837 0.000000 14 H 2.268586 1.111009 1.767937 0.000000 15 C 6.012825 4.941201 4.928670 6.012829 0.000000 16 C 4.636529 3.856943 3.585486 4.954767 2.288885 17 C 4.954758 3.577694 3.129787 4.636537 2.288885 18 H 7.073043 5.998821 5.906013 7.073047 1.096806 19 H 4.339650 4.007124 3.719921 5.040864 3.259441 20 H 5.040853 3.403373 2.691303 4.339658 3.259441 21 H 5.835782 4.831191 5.051507 5.835784 1.098311 22 O 5.814070 4.311819 4.075939 5.339393 1.458370 23 O 5.339389 4.710942 4.682024 5.814077 1.458370 16 17 18 19 20 16 C 0.000000 17 C 1.345436 0.000000 18 H 3.013177 3.013177 0.000000 19 H 1.067265 2.245013 3.921484 0.000000 20 H 2.245013 1.067266 3.921484 2.899452 0.000000 21 H 2.973714 2.973714 1.869008 3.872489 3.872489 22 O 2.260503 1.403545 2.082297 3.321143 2.064786 23 O 1.403545 2.260503 2.082297 2.064786 3.321143 21 22 23 21 H 0.000000 22 O 2.083539 0.000000 23 O 2.083539 2.333768 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489710 0.7994038 0.7733042 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 362.7094197982 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559800147378E-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=1.06D-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 0.000225448 -0.000000258 0.000110208 2 1 0.000019878 0.000000133 0.000009944 3 6 0.000237381 0.000000012 0.000120352 4 1 0.000021632 0.000000074 0.000011017 5 6 0.000237391 -0.000000012 0.000120358 6 1 0.000021633 -0.000000074 0.000011018 7 6 0.000225459 0.000000258 0.000110214 8 1 0.000019880 -0.000000134 0.000009946 9 6 0.000187169 0.000000485 0.000082793 10 1 0.000013129 -0.000000345 0.000008923 11 1 0.000014931 -0.000000037 0.000003260 12 6 0.000187185 -0.000000485 0.000082805 13 1 0.000013135 0.000000343 0.000008921 14 1 0.000014935 0.000000039 0.000003266 15 6 -0.000136615 0.000000000 -0.000040425 16 6 -0.000318319 0.000000177 -0.000171062 17 6 -0.000318317 -0.000000177 -0.000171061 18 1 -0.000004230 0.000000000 0.000008020 19 1 -0.000032907 -0.000001135 -0.000016626 20 1 -0.000032907 0.000001135 -0.000016626 21 1 -0.000004520 0.000000000 -0.000015335 22 8 -0.000295684 0.000004523 -0.000134954 23 8 -0.000295686 -0.000004523 -0.000134956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318319 RMS 0.000111017 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007285531 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.57198 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529510 -1.420974 0.615530 2 1 0 1.532118 -2.509617 0.597677 3 6 0 0.852900 -0.730948 1.545478 4 1 0 0.277995 -1.225553 2.325222 5 6 0 0.852896 0.730928 1.545490 6 1 0 0.277990 1.225517 2.325243 7 6 0 1.529499 1.420973 0.615552 8 1 0 1.532102 2.509616 0.597716 9 6 0 2.335187 0.771542 -0.469940 10 1 0 1.966087 1.137143 -1.450710 11 1 0 3.382386 1.134391 -0.392405 12 6 0 2.335198 -0.771522 -0.469948 13 1 0 1.966114 -1.137117 -1.450725 14 1 0 3.382402 -1.134356 -0.392405 15 6 0 -2.489534 -0.000010 0.347224 16 6 0 -1.147510 0.672730 -1.380586 17 6 0 -1.147504 -0.672713 -1.380596 18 1 0 -3.583003 -0.000014 0.261883 19 1 0 -0.684867 1.449708 -1.947468 20 1 0 -0.684855 -1.449679 -1.947489 21 1 0 -2.073126 -0.000016 1.363565 22 8 0 -1.974251 -1.166881 -0.359738 23 8 0 -1.974261 1.166876 -0.359721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088792 0.000000 3 C 1.341171 2.126811 0.000000 4 H 2.127798 2.491196 1.087727 0.000000 5 C 2.439941 3.443955 1.461876 2.183188 0.000000 6 H 3.390182 4.302156 2.183188 2.451069 1.087727 7 C 2.841947 3.930631 2.439941 3.390182 1.341171 8 H 3.930631 5.019233 3.443955 4.302156 2.126811 9 C 2.575751 3.542701 2.918315 4.004168 2.502158 10 H 3.317214 4.205125 3.702174 4.763365 3.222021 11 H 3.313453 4.205062 3.692314 4.753112 3.211937 12 C 1.499728 2.192199 2.502158 3.500172 2.918315 13 H 2.130870 2.503609 3.222026 4.137069 3.702182 14 H 2.128683 2.509014 3.211932 4.126882 3.692306 15 C 4.271280 4.747056 3.625182 3.615749 3.625182 16 C 3.941385 4.606654 3.812323 4.400972 3.544987 17 C 3.422107 3.803703 3.544985 4.008836 3.812320 18 H 5.318080 5.707480 4.675373 4.546055 4.675374 19 H 4.439960 5.202792 4.395527 5.132251 3.883570 20 H 3.387226 3.537840 3.883566 4.385587 4.395523 21 H 3.944320 4.458976 3.021420 2.820371 3.021420 22 O 3.645827 3.874818 3.436957 3.505006 3.901837 23 O 4.463686 5.169904 3.901840 4.243264 3.436960 6 7 8 9 10 6 H 0.000000 7 C 2.127798 0.000000 8 H 2.491196 1.088792 0.000000 9 C 3.500172 1.499728 2.192199 0.000000 10 H 4.137065 2.130870 2.503612 1.109868 0.000000 11 H 4.126886 2.128683 2.509011 1.110989 1.768027 12 C 4.004168 2.575750 3.542701 1.543064 2.177415 13 H 4.763374 3.317221 4.205132 2.177415 2.274260 14 H 4.753103 3.313447 4.205054 2.176033 2.878482 15 C 3.615752 4.271278 4.747053 4.953885 4.937433 16 C 4.008840 3.422106 3.803702 3.601141 3.148822 17 C 4.400972 3.941380 4.606650 3.878699 3.602075 18 H 4.546058 5.318079 5.707479 6.012972 5.917643 19 H 4.385592 3.387228 3.537841 3.429829 2.715148 20 H 5.132249 4.439953 5.202785 4.029594 3.737101 21 H 2.820372 3.944317 4.458973 4.836348 5.052575 22 O 4.243263 4.463681 5.169899 4.726615 4.693081 23 O 3.505012 3.645828 3.874818 4.328947 4.088703 11 12 13 14 15 11 H 0.000000 12 C 2.176033 0.000000 13 H 2.878475 1.109868 0.000000 14 H 2.268747 1.110989 1.768027 0.000000 15 C 6.026056 4.953891 4.937451 6.026061 0.000000 16 C 4.659355 3.878708 3.602099 4.976159 2.288872 17 C 4.976148 3.601147 3.148841 4.659365 2.288872 18 H 7.087426 6.012978 5.917662 7.087431 1.096794 19 H 4.365799 4.029606 3.737127 5.063426 3.259465 20 H 5.063413 3.429831 2.715161 4.365809 3.259465 21 H 5.842338 4.836353 5.052591 5.842340 1.098337 22 O 5.830136 4.328950 4.088718 5.356851 1.458389 23 O 5.356845 4.726624 4.693104 5.830143 1.458389 16 17 18 19 20 16 C 0.000000 17 C 1.345443 0.000000 18 H 3.013622 3.013622 0.000000 19 H 1.067280 2.245005 3.922004 0.000000 20 H 2.245005 1.067280 3.922004 2.899387 0.000000 21 H 2.973167 2.973167 1.869073 3.871938 3.871937 22 O 2.260487 1.403519 2.082324 3.321135 2.064818 23 O 1.403519 2.260487 2.082324 2.064818 3.321135 21 22 23 21 H 0.000000 22 O 2.083537 0.000000 23 O 2.083537 2.333757 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463362 0.7922507 0.7671192 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 362.2080932730 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560438133596E-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=1.08D-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 0.000190531 -0.000000236 0.000092616 2 1 0.000016716 0.000000115 0.000008302 3 6 0.000200559 -0.000000019 0.000101187 4 1 0.000018211 0.000000042 0.000009184 5 6 0.000200571 0.000000019 0.000101195 6 1 0.000018214 -0.000000043 0.000009186 7 6 0.000190545 0.000000235 0.000092624 8 1 0.000016719 -0.000000115 0.000008303 9 6 0.000160059 0.000000434 0.000070874 10 1 0.000011592 -0.000000286 0.000007578 11 1 0.000012725 -0.000000051 0.000003030 12 6 0.000160082 -0.000000433 0.000070891 13 1 0.000011599 0.000000283 0.000007576 14 1 0.000012730 0.000000053 0.000003037 15 6 -0.000115650 0.000000000 -0.000035232 16 6 -0.000271892 0.000000192 -0.000144489 17 6 -0.000271891 -0.000000191 -0.000144488 18 1 -0.000002737 0.000000000 0.000006504 19 1 -0.000028464 -0.000001179 -0.000013750 20 1 -0.000028465 0.000001179 -0.000013750 21 1 -0.000004473 0.000000000 -0.000013738 22 8 -0.000248638 0.000004391 -0.000113319 23 8 -0.000248641 -0.000004390 -0.000113321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271892 RMS 0.000094031 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008179662 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.82987 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539013 -1.420969 0.620167 2 1 0 1.542056 -2.509620 0.602608 3 6 0 0.862900 -0.730945 1.550467 4 1 0 0.288754 -1.225489 2.330803 5 6 0 0.862897 0.730925 1.550480 6 1 0 0.288751 1.225453 2.330826 7 6 0 1.539004 1.420968 0.620188 8 1 0 1.542041 2.509619 0.602648 9 6 0 2.343264 0.771540 -0.466343 10 1 0 1.972491 1.137056 -1.446546 11 1 0 3.390536 1.134466 -0.390444 12 6 0 2.343276 -0.771520 -0.466350 13 1 0 1.972523 -1.137033 -1.446561 14 1 0 3.390554 -1.134429 -0.390439 15 6 0 -2.495442 -0.000010 0.345604 16 6 0 -1.160984 0.672733 -1.388042 17 6 0 -1.160978 -0.672717 -1.388052 18 1 0 -3.589311 -0.000014 0.265661 19 1 0 -0.700746 1.449679 -1.956951 20 1 0 -0.700733 -1.449649 -1.956972 21 1 0 -2.073936 -0.000016 1.359866 22 8 0 -1.983615 -1.166876 -0.363910 23 8 0 -1.983626 1.166871 -0.363893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088796 0.000000 3 C 1.341164 2.126822 0.000000 4 H 2.127825 2.491268 1.087724 0.000000 5 C 2.439931 3.443958 1.461870 2.183140 0.000000 6 H 3.390142 4.302125 2.183140 2.450942 1.087724 7 C 2.841937 3.930628 2.439931 3.390142 1.341164 8 H 3.930628 5.019238 3.443958 4.302125 2.126822 9 C 2.575737 3.542683 2.918298 4.004144 2.502141 10 H 3.317032 4.205063 3.701717 4.762873 3.221537 11 H 3.313566 4.205044 3.692674 4.753486 3.212319 12 C 1.499714 2.192172 2.502141 3.500174 2.918298 13 H 2.130707 2.503675 3.221544 4.136590 3.701728 14 H 2.128763 2.508832 3.212312 4.127301 3.692663 15 C 4.286181 4.760839 3.642036 3.632432 3.642037 16 C 3.963140 4.625634 3.834222 4.419819 3.568528 17 C 3.447141 3.826661 3.568525 4.029537 3.834221 18 H 5.333338 5.722113 4.691180 4.561358 4.691181 19 H 4.460793 5.220876 4.416117 5.149802 3.906873 20 H 3.414517 3.564420 3.906867 4.406171 4.416113 21 H 3.952172 4.466201 3.032424 2.833162 3.032424 22 O 3.666318 3.894545 3.457966 3.525419 3.920354 23 O 4.480433 5.184702 3.920356 4.260104 3.457971 6 7 8 9 10 6 H 0.000000 7 C 2.127825 0.000000 8 H 2.491268 1.088796 0.000000 9 C 3.500174 1.499714 2.192172 0.000000 10 H 4.136585 2.130706 2.503680 1.109897 0.000000 11 H 4.127307 2.128764 2.508827 1.110970 1.768109 12 C 4.004144 2.575737 3.542683 1.543060 2.177367 13 H 4.762886 3.317041 4.205073 2.177367 2.274090 14 H 4.753473 3.313557 4.205033 2.176074 2.878526 15 C 3.632438 4.286179 4.760838 4.966651 4.946428 16 C 4.029543 3.447141 3.826662 3.624782 3.168231 17 C 4.419821 3.963136 4.625631 3.900659 3.619023 18 H 4.561364 5.333337 5.722114 6.027153 5.929437 19 H 4.406179 3.414520 3.564423 3.456556 2.739424 20 H 5.149802 4.460787 5.220871 4.052354 3.754691 21 H 2.833166 3.952170 4.466199 4.841693 5.053954 22 O 4.260105 4.480428 5.184699 4.742345 4.704358 23 O 3.525428 3.666320 3.894547 4.346119 4.101693 11 12 13 14 15 11 H 0.000000 12 C 2.176074 0.000000 13 H 2.878516 1.109897 0.000000 14 H 2.268895 1.110971 1.768109 0.000000 15 C 6.039333 4.966658 4.946452 6.039339 0.000000 16 C 4.682386 3.900670 3.619054 4.997754 2.288862 17 C 4.997741 3.624790 3.168256 4.682398 2.288862 18 H 7.101816 6.027159 5.929461 7.101822 1.096786 19 H 4.392254 4.052368 3.754723 5.086286 3.259492 20 H 5.086270 3.456560 2.739443 4.392268 3.259492 21 H 5.849025 4.841699 5.053976 5.849026 1.098361 22 O 5.846229 4.346124 4.101714 5.374333 1.458408 23 O 5.374325 4.742356 4.704387 5.846237 1.458408 16 17 18 19 20 16 C 0.000000 17 C 1.345450 0.000000 18 H 3.013983 3.013983 0.000000 19 H 1.067295 2.244999 3.922425 0.000000 20 H 2.244999 1.067295 3.922425 2.899328 0.000000 21 H 2.972721 2.972721 1.869129 3.871503 3.871503 22 O 2.260472 1.403493 2.082351 3.321128 2.064847 23 O 1.403493 2.260472 2.082351 2.064847 3.321128 21 22 23 21 H 0.000000 22 O 2.083537 0.000000 23 O 2.083537 2.333747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437733 0.7851818 0.7609797 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 361.7105530348 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560976370783E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-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 0.000159313 -0.000000233 0.000077019 2 1 0.000013908 0.000000097 0.000006861 3 6 0.000167199 -0.000000038 0.000083866 4 1 0.000015096 0.000000014 0.000007532 5 6 0.000167219 0.000000037 0.000083879 6 1 0.000015100 -0.000000014 0.000007534 7 6 0.000159331 0.000000233 0.000077029 8 1 0.000013912 -0.000000097 0.000006863 9 6 0.000135870 0.000000371 0.000060348 10 1 0.000010192 -0.000000231 0.000006366 11 1 0.000010781 -0.000000055 0.000002825 12 6 0.000135904 -0.000000369 0.000060373 13 1 0.000010202 0.000000227 0.000006363 14 1 0.000010789 0.000000058 0.000002836 15 6 -0.000095880 0.000000001 -0.000029901 16 6 -0.000230625 0.000000210 -0.000120944 17 6 -0.000230624 -0.000000209 -0.000120943 18 1 -0.000001203 0.000000000 0.000005357 19 1 -0.000024552 -0.000001249 -0.000011176 20 1 -0.000024552 0.000001248 -0.000011176 21 1 -0.000004232 0.000000000 -0.000012425 22 8 -0.000206570 0.000004371 -0.000094242 23 8 -0.000206574 -0.000004371 -0.000094245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230625 RMS 0.000078846 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009471292 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.08776 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548480 -1.420965 0.624759 2 1 0 1.551914 -2.509622 0.607463 3 6 0 0.872810 -0.730942 1.555375 4 1 0 0.299345 -1.225430 2.336243 5 6 0 0.872808 0.730922 1.555389 6 1 0 0.299347 1.225393 2.336269 7 6 0 1.548472 1.420963 0.624782 8 1 0 1.551902 2.509621 0.607506 9 6 0 2.351449 0.771538 -0.462681 10 1 0 1.979169 1.136976 -1.442373 11 1 0 3.398784 1.134536 -0.388257 12 6 0 2.351464 -0.771518 -0.462686 13 1 0 1.979212 -1.136957 -1.442387 14 1 0 3.398805 -1.134495 -0.388242 15 6 0 -2.501277 -0.000010 0.344026 16 6 0 -1.174576 0.672737 -1.395552 17 6 0 -1.174570 -0.672720 -1.395562 18 1 0 -3.595518 -0.000014 0.269460 19 1 0 -0.716843 1.449653 -1.966546 20 1 0 -0.716829 -1.449623 -1.966567 21 1 0 -2.074717 -0.000016 1.356196 22 8 0 -1.992905 -1.166872 -0.368011 23 8 0 -1.992915 1.166867 -0.367994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088800 0.000000 3 C 1.341159 2.126833 0.000000 4 H 2.127851 2.491336 1.087720 0.000000 5 C 2.439922 3.443961 1.461864 2.183095 0.000000 6 H 3.390105 4.302096 2.183095 2.450823 1.087720 7 C 2.841928 3.930624 2.439922 3.390105 1.341159 8 H 3.930625 5.019242 3.443961 4.302096 2.126833 9 C 2.575724 3.542665 2.918282 4.004121 2.502126 10 H 3.316865 4.205003 3.701303 4.762427 3.221100 11 H 3.313670 4.205030 3.693001 4.753826 3.212665 12 C 1.499700 2.192146 2.502126 3.500176 2.918282 13 H 2.130559 2.503733 3.221110 4.136160 3.701319 14 H 2.128835 2.508667 3.212655 4.127679 3.692985 15 C 4.300983 4.774505 3.658701 3.648844 3.658703 16 C 3.985007 4.644699 3.856174 4.438669 3.592105 17 C 3.472257 3.849680 3.592101 4.050220 3.856174 18 H 5.348463 5.736587 4.706782 4.576374 4.706785 19 H 4.481852 5.239144 4.436882 5.167466 3.930342 20 H 3.442008 3.591159 3.930335 4.426856 4.436879 21 H 3.960007 4.473385 3.043327 2.845752 3.043329 22 O 3.686674 3.914111 3.478760 3.545537 3.938706 23 O 4.497101 5.199414 3.938707 4.276733 3.478767 6 7 8 9 10 6 H 0.000000 7 C 2.127851 0.000000 8 H 2.491336 1.088800 0.000000 9 C 3.500176 1.499700 2.192146 0.000000 10 H 4.136152 2.130558 2.503740 1.109924 0.000000 11 H 4.127688 2.128836 2.508659 1.110953 1.768183 12 C 4.004121 2.575724 3.542666 1.543056 2.177324 13 H 4.762446 3.316878 4.205019 2.177324 2.273934 14 H 4.753807 3.313656 4.205014 2.176112 2.878566 15 C 3.648854 4.300983 4.774508 4.979459 4.955639 16 C 4.050231 3.472259 3.849684 3.648680 3.188075 17 C 4.438674 3.985004 4.644699 3.922876 3.636381 18 H 4.576385 5.348464 5.736592 6.041336 5.941402 19 H 4.426867 3.442014 3.591167 3.483656 2.764237 20 H 5.167468 4.481846 5.239142 4.075483 3.772756 21 H 2.845760 3.960006 4.473386 4.847118 5.055564 22 O 4.276738 4.497097 5.199413 4.758131 4.715861 23 O 3.545551 3.686678 3.914118 4.363342 4.114929 11 12 13 14 15 11 H 0.000000 12 C 2.176111 0.000000 13 H 2.878551 1.109924 0.000000 14 H 2.269032 1.110953 1.768183 0.000000 15 C 6.052615 4.979468 4.955674 6.052623 0.000000 16 C 4.705691 3.922891 3.636422 5.019620 2.288855 17 C 5.019602 3.648690 3.188111 4.705709 2.288855 18 H 7.116183 6.041346 5.941437 7.116191 1.096779 19 H 4.419126 4.075500 3.772798 5.109542 3.259520 20 H 5.109522 3.483664 2.764266 4.419147 3.259520 21 H 5.855727 4.847126 5.055595 5.855728 1.098381 22 O 5.862355 4.363349 4.114960 5.391846 1.458426 23 O 5.391834 4.758145 4.715901 5.862366 1.458426 16 17 18 19 20 16 C 0.000000 17 C 1.345457 0.000000 18 H 3.014270 3.014270 0.000000 19 H 1.067311 2.244995 3.922758 0.000000 20 H 2.244995 1.067311 3.922759 2.899276 0.000000 21 H 2.972368 2.972368 1.869179 3.871173 3.871173 22 O 2.260457 1.403467 2.082377 3.321123 2.064873 23 O 1.403467 2.260457 2.082377 2.064873 3.321123 21 22 23 21 H 0.000000 22 O 2.083540 0.000000 23 O 2.083540 2.333740 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412808 0.7782008 0.7548908 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 361.2171156233 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.chk" B after Tr= 0.000360 0.000000 0.000167 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561425633874E-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=1.10D-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 0.000131517 -0.000000251 0.000063265 2 1 0.000011425 0.000000077 0.000005604 3 6 0.000137159 -0.000000037 0.000068331 4 1 0.000012275 -0.000000011 0.000006056 5 6 0.000137186 0.000000036 0.000068351 6 1 0.000012282 0.000000011 0.000006060 7 6 0.000131545 0.000000249 0.000063282 8 1 0.000011431 -0.000000078 0.000005608 9 6 0.000114339 0.000000299 0.000051074 10 1 0.000008918 -0.000000182 0.000005272 11 1 0.000009077 -0.000000052 0.000002639 12 6 0.000114394 -0.000000295 0.000051114 13 1 0.000008933 0.000000174 0.000005267 14 1 0.000009088 0.000000056 0.000002655 15 6 -0.000077359 0.000000000 -0.000024637 16 6 -0.000194169 0.000000233 -0.000100129 17 6 -0.000194167 -0.000000232 -0.000100128 18 1 0.000000399 0.000000000 0.000004504 19 1 -0.000021149 -0.000001352 -0.000008856 20 1 -0.000021148 0.000001352 -0.000008856 21 1 -0.000003871 0.000000000 -0.000011419 22 8 -0.000169049 0.000004486 -0.000077526 23 8 -0.000169054 -0.000004484 -0.000077530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194169 RMS 0.000065335 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011390473 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.34566 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557897 -1.420960 0.629305 2 1 0 1.561681 -2.509623 0.612241 3 6 0 0.882578 -0.730940 1.560170 4 1 0 0.309688 -1.225374 2.341488 5 6 0 0.882579 0.730919 1.560186 6 1 0 0.309697 1.225338 2.341520 7 6 0 1.557891 1.420958 0.629330 8 1 0 1.561677 2.509622 0.612289 9 6 0 2.359769 0.771537 -0.458929 10 1 0 1.986180 1.136901 -1.438178 11 1 0 3.407154 1.134603 -0.385782 12 6 0 2.359790 -0.771516 -0.458929 13 1 0 1.986245 -1.136890 -1.438191 14 1 0 3.407182 -1.134554 -0.385747 15 6 0 -2.506948 -0.000010 0.342550 16 6 0 -1.188329 0.672741 -1.403155 17 6 0 -1.188323 -0.672724 -1.403165 18 1 0 -3.601544 -0.000015 0.273435 19 1 0 -0.733241 1.449630 -1.976325 20 1 0 -0.733227 -1.449600 -1.976345 21 1 0 -2.075289 -0.000015 1.352576 22 8 0 -2.002095 -1.166869 -0.372027 23 8 0 -2.002106 1.166864 -0.372010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088804 0.000000 3 C 1.341154 2.126844 0.000000 4 H 2.127875 2.491401 1.087716 0.000000 5 C 2.439913 3.443965 1.461859 2.183053 0.000000 6 H 3.390070 4.302070 2.183053 2.450712 1.087716 7 C 2.841918 3.930620 2.439913 3.390070 1.341154 8 H 3.930621 5.019245 3.443965 4.302070 2.126844 9 C 2.575712 3.542649 2.918268 4.004101 2.502112 10 H 3.316710 4.204944 3.700927 4.762022 3.220706 11 H 3.313767 4.205021 3.693300 4.754134 3.212978 12 C 1.499688 2.192122 2.502112 3.500178 2.918268 13 H 2.130427 2.503782 3.220721 4.135777 3.700953 14 H 2.128900 2.508519 3.212962 4.128018 3.693273 15 C 4.315588 4.787968 3.675016 3.664794 3.675023 16 C 4.007023 4.663884 3.878179 4.457494 3.615721 17 C 3.497501 3.872800 3.615712 4.070858 3.878182 18 H 5.363353 5.750810 4.722000 4.590870 4.722007 19 H 4.503211 5.257664 4.457864 5.185254 3.954027 20 H 3.469796 3.618153 3.954016 4.447655 4.457863 21 H 3.967650 4.480377 3.053903 2.857896 3.053907 22 O 3.706855 3.933481 3.499251 3.565239 3.956816 23 O 4.513656 5.214009 3.956814 4.293049 3.499262 6 7 8 9 10 6 H 0.000000 7 C 2.127875 0.000000 8 H 2.491401 1.088804 0.000000 9 C 3.500178 1.499688 2.192122 0.000000 10 H 4.135763 2.130425 2.503794 1.109950 0.000000 11 H 4.128032 2.128902 2.508507 1.110937 1.768250 12 C 4.004101 2.575712 3.542649 1.543053 2.177285 13 H 4.762053 3.316733 4.204970 2.177284 2.273791 14 H 4.754102 3.313744 4.204995 2.176146 2.878605 15 C 3.664812 4.315590 4.787977 4.992254 4.965054 16 C 4.070877 3.497507 3.872813 3.672918 3.208455 17 C 4.457507 4.007023 4.663890 3.945431 3.654235 18 H 4.590890 5.363357 5.750821 6.055485 5.953558 19 H 4.447675 3.469805 3.618170 3.511270 2.789741 20 H 5.185262 4.503207 5.257666 4.099101 3.791409 21 H 2.857912 3.967650 4.480382 4.852482 5.057313 22 O 4.293061 4.513654 5.214014 4.773975 4.727619 23 O 3.565263 3.706862 3.933496 4.380616 4.128443 11 12 13 14 15 11 H 0.000000 12 C 2.176146 0.000000 13 H 2.878581 1.109950 0.000000 14 H 2.269157 1.110937 1.768250 0.000000 15 C 6.065840 4.992268 4.965110 6.065851 0.000000 16 C 4.729358 3.945452 3.654300 5.041841 2.288851 17 C 5.041815 3.672935 3.208513 4.729386 2.288851 18 H 7.130481 6.055500 5.953615 7.130494 1.096775 19 H 4.446565 4.099125 3.791474 5.133328 3.259551 20 H 5.133298 3.511283 2.789789 4.446600 3.259551 21 H 5.862288 4.852493 5.057363 5.862289 1.098400 22 O 5.878515 4.380628 4.128494 5.409391 1.458444 23 O 5.409373 4.773993 4.727681 5.878530 1.458444 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 3.014491 3.014491 0.000000 19 H 1.067326 2.244993 3.923015 0.000000 20 H 2.244993 1.067326 3.923015 2.899230 0.000000 21 H 2.972095 2.972095 1.869224 3.870936 3.870935 22 O 2.260444 1.403442 2.082404 3.321119 2.064897 23 O 1.403443 2.260444 2.082404 2.064897 3.321119 21 22 23 21 H 0.000000 22 O 2.083545 0.000000 23 O 2.083545 2.333734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388555 0.7713144 0.7488601 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 360.7282653011 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.chk" B after Tr= 0.000361 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561795966767E-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=1.11D-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 0.000106889 -0.000000283 0.000051222 2 1 0.000009240 0.000000058 0.000004513 3 6 0.000110287 -0.000000024 0.000054530 4 1 0.000009739 -0.000000033 0.000004752 5 6 0.000110335 0.000000021 0.000054565 6 1 0.000009751 0.000000032 0.000004759 7 6 0.000106936 0.000000281 0.000051248 8 1 0.000009250 -0.000000060 0.000004520 9 6 0.000095217 0.000000217 0.000042922 10 1 0.000007753 -0.000000136 0.000004288 11 1 0.000007587 -0.000000040 0.000002464 12 6 0.000095308 -0.000000212 0.000042990 13 1 0.000007780 0.000000123 0.000004279 14 1 0.000007608 0.000000048 0.000002492 15 6 -0.000060083 0.000000001 -0.000019618 16 6 -0.000162234 0.000000266 -0.000081760 17 6 -0.000162230 -0.000000263 -0.000081757 18 1 0.000002131 0.000000001 0.000003885 19 1 -0.000018242 -0.000001509 -0.000006734 20 1 -0.000018242 0.000001508 -0.000006734 21 1 -0.000003458 0.000000000 -0.000010770 22 8 -0.000135655 0.000004777 -0.000063025 23 8 -0.000135666 -0.000004775 -0.000063033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162234 RMS 0.000053389 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014362513 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.60355 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001295 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016033 -1.352767 0.274166 2 1 0 0.872553 -2.429012 0.184770 3 6 0 0.636779 -0.698358 1.451523 4 1 0 0.187044 -1.251968 2.270508 5 6 0 0.636770 0.698337 1.451531 6 1 0 0.187032 1.251932 2.270524 7 6 0 1.016011 1.352763 0.274178 8 1 0 0.872526 2.429010 0.184801 9 6 0 2.119590 0.771402 -0.578329 10 1 0 2.060121 1.156600 -1.613364 11 1 0 3.090860 1.137777 -0.183431 12 6 0 2.119602 -0.771381 -0.578336 13 1 0 2.060138 -1.156571 -1.613374 14 1 0 3.090878 -1.137745 -0.183442 15 6 0 -2.365267 -0.000009 0.323567 16 6 0 -0.571917 0.706719 -0.948474 17 6 0 -0.571917 -0.706703 -0.948489 18 1 0 -3.410840 -0.000009 -0.009078 19 1 0 -0.271981 1.407604 -1.706390 20 1 0 -0.271966 -1.407578 -1.706408 21 1 0 -2.199614 -0.000019 1.408878 22 8 0 -1.711290 -1.163847 -0.248670 23 8 0 -1.711297 1.163843 -0.248649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089441 0.000000 3 C 1.399377 2.157641 0.000000 4 H 2.163970 2.491116 1.086040 0.000000 5 C 2.395216 3.382394 1.396695 2.162560 0.000000 6 H 3.384841 4.285984 2.162560 2.503900 1.086040 7 C 2.705531 3.785552 2.395216 3.384841 1.399378 8 H 3.785555 4.858023 3.382395 4.285985 2.157641 9 C 2.541000 3.518533 2.911911 3.993073 2.514841 10 H 3.309050 4.183326 3.854906 4.939036 3.410207 11 H 3.273700 4.216449 3.473756 4.490529 2.981403 12 C 1.510839 2.210250 2.514841 3.475868 2.911910 13 H 2.165977 2.502556 3.410206 4.313018 3.854906 14 H 2.135561 2.593051 2.981405 3.803573 3.473756 15 C 3.642195 4.050037 3.282111 3.445617 3.282105 16 C 2.873659 3.633668 3.032354 3.843738 2.687195 17 C 2.105676 2.517364 2.687205 3.351907 3.032352 18 H 4.637606 4.927990 4.359388 4.439446 4.359382 19 H 3.633350 4.427874 3.902990 4.806220 3.361749 20 H 2.363180 2.435119 3.361746 4.006341 3.902980 21 H 3.668499 4.103249 2.921407 2.829473 2.921402 22 O 2.783404 2.909425 2.936113 3.155582 3.445547 23 O 3.747665 4.446655 3.445553 3.973159 2.936107 6 7 8 9 10 6 H 0.000000 7 C 2.163972 0.000000 8 H 2.491116 1.089442 0.000000 9 C 3.475868 1.510840 2.210249 0.000000 10 H 4.313020 2.165978 2.502560 1.105988 0.000000 11 H 3.803570 2.135562 2.593045 1.110649 1.762806 12 C 3.993073 2.541000 3.518534 1.542783 2.189047 13 H 4.939037 3.309050 4.183330 2.189048 2.313171 14 H 4.490527 3.273702 4.216448 2.178114 2.893295 15 C 3.445610 3.642179 4.050024 4.639227 4.967243 16 C 3.351896 2.105651 2.517343 2.717609 2.751744 17 C 3.843736 2.873644 3.633657 3.092899 3.292656 18 H 4.439440 4.637589 4.927976 5.612911 5.817465 19 H 4.006342 2.363172 2.435113 2.719721 2.347415 20 H 4.806211 3.633330 4.427860 3.426376 3.467318 21 H 2.829469 3.668488 4.103242 4.816597 5.349491 22 O 3.973154 3.747648 4.446642 4.304591 4.633617 23 O 3.155574 2.783387 2.909410 3.865021 4.010747 11 12 13 14 15 11 H 0.000000 12 C 2.178113 0.000000 13 H 2.893296 1.105988 0.000000 14 H 2.275523 1.110649 1.762805 0.000000 15 C 5.596509 4.639234 4.967251 5.596518 0.000000 16 C 3.766568 3.092904 3.292667 4.171737 2.309470 17 C 4.171733 2.717623 2.751758 3.766585 2.309468 18 H 6.602807 5.612919 5.817474 6.602816 1.097213 19 H 3.701474 3.426390 3.467337 4.484082 3.237892 20 H 4.484070 2.719722 2.347417 3.701480 3.237894 21 H 5.640845 4.816601 5.349496 5.640851 1.097881 22 O 5.325633 3.865028 4.010753 4.802681 1.452467 23 O 4.802670 4.304599 4.633629 5.325640 1.452466 16 17 18 19 20 16 C 0.000000 17 C 1.413422 0.000000 18 H 3.072688 3.072685 0.000000 19 H 1.075006 2.265981 3.835972 0.000000 20 H 2.265985 1.075006 3.835976 2.815181 0.000000 21 H 2.950590 2.950589 1.864851 3.924547 3.924546 22 O 2.299329 1.413116 2.073739 3.287692 2.063022 23 O 1.413118 2.299327 2.073739 2.063022 3.287695 21 22 23 21 H 0.000000 22 O 2.083368 0.000000 23 O 2.083369 2.327690 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): 1.9574799 1.0844309 0.9968007 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 382.3008364132 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.chk" B after Tr= -0.012766 0.000000 -0.007454 Rot= 0.999999 0.000000 0.001650 0.000000 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736712376568E-02 A.U. after 18 cycles NFock= 17 Conv=0.30D-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=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.09D-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 -0.010139330 0.002753211 -0.011304516 2 1 -0.000011804 0.000074985 0.000065341 3 6 -0.001368994 0.005096558 0.003338962 4 1 0.000799257 -0.000160788 0.000280801 5 6 -0.001368732 -0.005096890 0.003339167 6 1 0.000799203 0.000160857 0.000280720 7 6 -0.010139527 -0.002752625 -0.011304688 8 1 -0.000011883 -0.000075126 0.000065305 9 6 0.000692320 0.000109318 0.000138131 10 1 0.000226056 -0.000029701 -0.000024387 11 1 -0.000087936 0.000050204 0.000177492 12 6 0.000692049 -0.000109684 0.000138244 13 1 0.000226052 0.000029846 -0.000024406 14 1 -0.000087989 -0.000050140 0.000177468 15 6 0.000659286 0.000000234 -0.000320237 16 6 0.010702951 0.007295430 0.009120757 17 6 0.010703411 -0.007296062 0.009120358 18 1 0.000062909 0.000000009 -0.000045355 19 1 -0.001153786 -0.000728466 -0.000908993 20 1 -0.001153873 0.000728765 -0.000908779 21 1 0.000007879 0.000000017 -0.000017565 22 8 -0.000023665 0.000484917 -0.000692000 23 8 -0.000023857 -0.000484869 -0.000691820 ------------------------------------------------------------------- Cartesian Forces: Max 0.011304688 RMS 0.003931233 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 = 0.000015414 at pt 45 Maximum DWI gradient std dev = 0.025490891 at pt 33 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.25788 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004083 -1.349461 0.261080 2 1 0 0.872718 -2.428529 0.185865 3 6 0 0.635236 -0.692491 1.455294 4 1 0 0.198130 -1.254679 2.275053 5 6 0 0.635227 0.692470 1.455302 6 1 0 0.198117 1.254644 2.275068 7 6 0 1.004061 1.349458 0.261092 8 1 0 0.872690 2.428527 0.185896 9 6 0 2.120457 0.771531 -0.578145 10 1 0 2.063268 1.156088 -1.613891 11 1 0 3.089834 1.138509 -0.181090 12 6 0 2.120469 -0.771510 -0.578152 13 1 0 2.063285 -1.156058 -1.613902 14 1 0 3.089852 -1.138477 -0.181101 15 6 0 -2.364465 -0.000009 0.323185 16 6 0 -0.559467 0.714880 -0.937631 17 6 0 -0.559467 -0.714865 -0.937647 18 1 0 -3.410021 -0.000009 -0.009708 19 1 0 -0.287433 1.399853 -1.721963 20 1 0 -0.287418 -1.399827 -1.721981 21 1 0 -2.199508 -0.000019 1.408636 22 8 0 -1.711357 -1.163433 -0.249271 23 8 0 -1.711364 1.163429 -0.249250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089633 0.000000 3 C 1.412021 2.163718 0.000000 4 H 2.171320 2.489518 1.085874 0.000000 5 C 2.394098 3.377648 1.384961 2.157414 0.000000 6 H 3.389261 4.287845 2.157415 2.509323 1.085874 7 C 2.698919 3.781017 2.394098 3.389262 1.412023 8 H 3.781020 4.857056 3.377648 4.287845 2.163717 9 C 2.539528 3.518658 2.912751 3.992695 2.519339 10 H 3.303811 4.184018 3.856996 4.941095 3.416751 11 H 3.276564 4.215925 3.472084 4.485749 2.983593 12 C 1.511508 2.210501 2.519338 3.474136 2.912751 13 H 2.162145 2.505153 3.416750 4.314220 3.856995 14 H 2.142538 2.591251 2.983594 3.795821 3.472084 15 C 3.629324 4.049187 3.280153 3.457005 3.280147 16 C 2.853613 3.632412 3.022267 3.843756 2.674682 17 C 2.069867 2.500015 2.674692 3.344667 3.022265 18 H 4.623706 4.927251 4.357736 4.451189 4.357730 19 H 3.627562 4.431960 3.914612 4.822702 3.383298 20 H 2.367075 2.458459 3.383295 4.029033 3.914601 21 H 3.660721 4.102609 2.918470 2.841394 2.918466 22 O 2.769238 2.909854 2.938337 3.166493 3.443312 23 O 3.734797 4.446230 3.443318 3.983155 2.938331 6 7 8 9 10 6 H 0.000000 7 C 2.171321 0.000000 8 H 2.489517 1.089634 0.000000 9 C 3.474136 1.511509 2.210501 0.000000 10 H 4.314222 2.162145 2.505157 1.106311 0.000000 11 H 3.795817 2.142539 2.591245 1.109963 1.762687 12 C 3.992694 2.539528 3.518659 1.543042 2.188986 13 H 4.941095 3.303811 4.184022 2.188987 2.312146 14 H 4.485747 3.276565 4.215924 2.178418 2.893405 15 C 3.456997 3.629308 4.049174 4.639203 4.969270 16 C 3.344655 2.069841 2.499994 2.704521 2.744217 17 C 3.843753 2.853598 3.632400 3.085548 3.291885 18 H 4.451182 4.623690 4.927236 5.612894 5.819523 19 H 4.029033 2.367066 2.458451 2.738804 2.365776 20 H 4.822693 3.627542 4.431945 3.438171 3.474206 21 H 2.841389 3.660710 4.102601 4.817125 5.351964 22 O 3.983149 3.734780 4.446217 4.305235 4.635748 23 O 3.166485 2.769221 2.909839 3.865826 4.013745 11 12 13 14 15 11 H 0.000000 12 C 2.178418 0.000000 13 H 2.893405 1.106311 0.000000 14 H 2.276987 1.109963 1.762687 0.000000 15 C 5.594631 4.639209 4.969278 5.594639 0.000000 16 C 3.750895 3.085554 3.291896 4.162307 2.314896 17 C 4.162304 2.704534 2.744230 3.750912 2.314894 18 H 6.601038 5.612901 5.819532 6.601048 1.097271 19 H 3.721361 3.438185 3.474225 4.497047 3.233621 20 H 4.497036 2.738804 2.365778 3.721366 3.233623 21 H 5.639204 4.817129 5.351969 5.639210 1.097914 22 O 5.324944 3.865832 4.013750 4.801758 1.451830 23 O 4.801747 4.305243 4.635760 5.324950 1.451830 16 17 18 19 20 16 C 0.000000 17 C 1.429745 0.000000 18 H 3.081844 3.081841 0.000000 19 H 1.076274 2.271825 3.826484 0.000000 20 H 2.271828 1.076273 3.826489 2.799680 0.000000 21 H 2.950558 2.950557 1.864683 3.926363 3.926362 22 O 2.308409 1.414894 2.072777 3.281283 2.062125 23 O 1.414897 2.308408 2.072776 2.062125 3.281286 21 22 23 21 H 0.000000 22 O 2.083382 0.000000 23 O 2.083383 2.326862 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): 1.9604785 1.0870520 0.9989924 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 382.4159777612 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112010080432E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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=8.11D-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=4.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.96D-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 -0.021199698 0.005908022 -0.022592266 2 1 0.000001947 0.000134922 0.000149104 3 6 -0.002607600 0.008976834 0.006241943 4 1 0.001690499 -0.000392323 0.000634192 5 6 -0.002607405 -0.008976974 0.006241831 6 1 0.001690465 0.000392347 0.000634163 7 6 -0.021199988 -0.005907841 -0.022592580 8 1 0.000001955 -0.000134917 0.000149113 9 6 0.001431447 0.000198519 0.000264840 10 1 0.000491158 -0.000086812 -0.000078906 11 1 -0.000189095 0.000129832 0.000380097 12 6 0.001431328 -0.000198533 0.000264797 13 1 0.000491134 0.000086847 -0.000078918 14 1 -0.000189095 -0.000129842 0.000380075 15 6 0.001487983 0.000000120 -0.000689027 16 6 0.021900404 0.014010650 0.018817445 17 6 0.021900433 -0.014010944 0.018817136 18 1 0.000130564 0.000000004 -0.000097172 19 1 -0.002284501 -0.001352823 -0.001988935 20 1 -0.002284499 0.001352827 -0.001988977 21 1 0.000018404 0.000000003 -0.000032423 22 8 -0.000052864 0.000992683 -0.001417828 23 8 -0.000052975 -0.000992603 -0.001417704 ------------------------------------------------------------------- Cartesian Forces: Max 0.022592580 RMS 0.007935514 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 = 0.000013088 at pt 13 Maximum DWI gradient std dev = 0.010874290 at pt 25 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.51572 # 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 0.991770 -1.346052 0.248059 2 1 0 0.872759 -2.427831 0.186828 3 6 0 0.633755 -0.687466 1.458838 4 1 0 0.209869 -1.257615 2.279678 5 6 0 0.633746 0.687444 1.458846 6 1 0 0.209857 1.257580 2.279693 7 6 0 0.991748 1.346049 0.248070 8 1 0 0.872732 2.427829 0.186859 9 6 0 2.121256 0.771635 -0.577989 10 1 0 2.066700 1.155457 -1.614465 11 1 0 3.088455 1.139480 -0.178377 12 6 0 2.121268 -0.771614 -0.577996 13 1 0 2.066717 -1.155428 -1.614475 14 1 0 3.088473 -1.139448 -0.178388 15 6 0 -2.363570 -0.000009 0.322786 16 6 0 -0.546839 0.722842 -0.926705 17 6 0 -0.546839 -0.722827 -0.926720 18 1 0 -3.409101 -0.000009 -0.010400 19 1 0 -0.302619 1.391243 -1.736310 20 1 0 -0.302604 -1.391217 -1.736329 21 1 0 -2.199374 -0.000019 1.408410 22 8 0 -1.711366 -1.162993 -0.249881 23 8 0 -1.711373 1.162990 -0.249860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090027 0.000000 3 C 1.424043 2.168871 0.000000 4 H 2.178684 2.487739 1.085600 0.000000 5 C 2.393594 3.373440 1.374910 2.153298 0.000000 6 H 3.393792 4.289729 2.153299 2.515196 1.085600 7 C 2.692101 3.776251 2.393595 3.393793 1.424044 8 H 3.776254 4.855660 3.373440 4.289729 2.168871 9 C 2.538246 3.518561 2.913812 3.992182 2.523583 10 H 3.298791 4.184508 3.859390 4.943186 3.423103 11 H 3.279604 4.215257 3.470411 4.480441 2.985034 12 C 1.512650 2.210607 2.523582 3.472166 2.913811 13 H 2.158908 2.507836 3.423102 4.315409 3.859390 14 H 2.149582 2.588957 2.985035 3.787137 3.470411 15 C 3.616037 4.048041 3.278288 3.468947 3.278282 16 C 2.833322 3.630697 3.012239 3.843919 2.661933 17 C 2.033676 2.482396 2.661943 3.337603 3.012238 18 H 4.609371 4.926210 4.356138 4.463516 4.356132 19 H 3.620214 4.434558 3.925150 4.838105 3.403107 20 H 2.369650 2.480843 3.403105 4.050776 3.925140 21 H 3.652618 4.101772 2.915775 2.853964 2.915771 22 O 2.754705 2.910022 2.940313 3.177855 3.441427 23 O 3.721585 4.445495 3.441432 3.993627 2.940306 6 7 8 9 10 6 H 0.000000 7 C 2.178685 0.000000 8 H 2.487737 1.090028 0.000000 9 C 3.472166 1.512651 2.210607 0.000000 10 H 4.315410 2.158908 2.507840 1.106607 0.000000 11 H 3.787133 2.149583 2.588951 1.109267 1.762551 12 C 3.992181 2.538246 3.518562 1.543249 2.188801 13 H 4.943186 3.298791 4.184512 2.188801 2.310885 14 H 4.480439 3.279606 4.215255 2.178859 2.893601 15 C 3.468939 3.616021 4.048027 4.639019 4.971452 16 C 3.337592 2.033650 2.482375 2.691230 2.736925 17 C 3.843916 2.833307 3.630685 3.077948 3.291130 18 H 4.463508 4.609354 4.926195 5.612703 5.821729 19 H 4.050775 2.369640 2.480835 2.756954 2.384139 20 H 4.838096 3.620194 4.434544 3.448881 3.480518 21 H 2.853959 3.652607 4.101763 4.817579 5.354651 22 O 3.993622 3.721568 4.445482 4.305744 4.638005 23 O 3.177846 2.754688 2.910007 3.866506 4.016969 11 12 13 14 15 11 H 0.000000 12 C 2.178859 0.000000 13 H 2.893602 1.106607 0.000000 14 H 2.278928 1.109267 1.762551 0.000000 15 C 5.592332 4.639025 4.971460 5.592340 0.000000 16 C 3.734828 3.077953 3.291140 4.152541 2.320399 17 C 4.152537 2.691242 2.736937 3.734845 2.320397 18 H 6.598854 5.612710 5.821738 6.598863 1.097336 19 H 3.740311 3.448895 3.480536 4.508994 3.228463 20 H 4.508982 2.756954 2.384141 3.740317 3.228466 21 H 5.637151 4.817583 5.354655 5.637157 1.097971 22 O 5.323981 3.866512 4.016974 4.800428 1.451155 23 O 4.800417 4.305752 4.638017 5.323987 1.451155 16 17 18 19 20 16 C 0.000000 17 C 1.445669 0.000000 18 H 3.091063 3.091060 0.000000 19 H 1.077898 2.276922 3.816356 0.000000 20 H 2.276925 1.077897 3.816361 2.782460 0.000000 21 H 2.950620 2.950619 1.864527 3.927155 3.927155 22 O 2.317453 1.417032 2.071760 3.273861 2.060636 23 O 1.417035 2.317452 2.071759 2.060636 3.273865 21 22 23 21 H 0.000000 22 O 2.083408 0.000000 23 O 2.083408 2.325983 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): 1.9635042 1.0897708 1.0012142 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 382.5422927415 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173255831769E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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=4.55D-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=7.94D-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=2.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.67D-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 -0.030324326 0.008575875 -0.030992998 2 1 -0.000031535 0.000206638 0.000163729 3 6 -0.003405580 0.010451747 0.007910126 4 1 0.002461336 -0.000604694 0.000906831 5 6 -0.003405431 -0.010451874 0.007909910 6 1 0.002461300 0.000604723 0.000906805 7 6 -0.030324631 -0.008575659 -0.030993381 8 1 -0.000031482 -0.000206638 0.000163764 9 6 0.001777948 0.000214704 0.000293315 10 1 0.000748171 -0.000140848 -0.000124946 11 1 -0.000339867 0.000227283 0.000612981 12 6 0.001777866 -0.000214667 0.000293254 13 1 0.000748141 0.000140876 -0.000124956 14 1 -0.000339860 -0.000227301 0.000612952 15 6 0.002322299 0.000000086 -0.001007295 16 6 0.030726842 0.018563685 0.026393519 17 6 0.030726873 -0.018564038 0.026393168 18 1 0.000198549 0.000000006 -0.000147356 19 1 -0.003036703 -0.001939305 -0.002580464 20 1 -0.003036732 0.001939309 -0.002580536 21 1 0.000030752 0.000000001 -0.000045033 22 8 0.000148057 0.001449744 -0.001981749 23 8 0.000148016 -0.001449652 -0.001981642 ------------------------------------------------------------------- Cartesian Forces: Max 0.030993381 RMS 0.010985027 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 = 0.000017666 at pt 28 Maximum DWI gradient std dev = 0.006644697 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77356 # 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 0.978945 -1.342401 0.235192 2 1 0 0.872411 -2.426815 0.187426 3 6 0 0.632382 -0.683413 1.461978 4 1 0 0.222321 -1.260802 2.284305 5 6 0 0.632373 0.683392 1.461986 6 1 0 0.222308 1.260767 2.284320 7 6 0 0.978922 1.342397 0.235203 8 1 0 0.872384 2.426813 0.187458 9 6 0 2.121927 0.771708 -0.577885 10 1 0 2.070596 1.154737 -1.615097 11 1 0 3.086527 1.140733 -0.175047 12 6 0 2.121939 -0.771687 -0.577892 13 1 0 2.070613 -1.154708 -1.615108 14 1 0 3.086545 -1.140701 -0.175059 15 6 0 -2.362544 -0.000009 0.322355 16 6 0 -0.533972 0.730359 -0.915594 17 6 0 -0.533972 -0.730344 -0.915610 18 1 0 -3.408055 -0.000009 -0.011164 19 1 0 -0.317093 1.381828 -1.749025 20 1 0 -0.317078 -1.381801 -1.749044 21 1 0 -2.199202 -0.000019 1.408180 22 8 0 -1.711268 -1.162525 -0.250502 23 8 0 -1.711275 1.162521 -0.250481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090682 0.000000 3 C 1.435053 2.172912 0.000000 4 H 2.185864 2.485780 1.085241 0.000000 5 C 2.393527 3.369794 1.366805 2.150405 0.000000 6 H 3.398221 4.291603 2.150405 2.521569 1.085241 7 C 2.684798 3.771020 2.393528 3.398222 1.435055 8 H 3.771022 4.853629 3.369794 4.291603 2.172912 9 C 2.537116 3.518173 2.914990 3.991457 2.527379 10 H 3.294081 4.184765 3.862079 4.945330 3.429154 11 H 3.282705 4.214392 3.468457 4.474311 2.985282 12 C 1.514349 2.210539 2.527379 3.469863 2.914989 13 H 2.156519 2.510592 3.429152 4.316579 3.862079 14 H 2.156610 2.586093 2.985284 3.777125 3.468457 15 C 3.602105 4.046298 3.276486 3.481433 3.276480 16 C 2.812394 3.627991 3.001996 3.843963 2.648670 17 C 1.996966 2.464268 2.648680 3.330588 3.001995 18 H 4.594396 4.924552 4.354574 4.476428 4.354568 19 H 3.610852 4.435147 3.934116 4.852031 3.420511 20 H 2.370320 2.501371 3.420509 4.071055 3.934106 21 H 3.643969 4.100535 2.913381 2.867219 2.913377 22 O 2.739616 2.909572 2.941909 3.189619 3.439866 23 O 3.707802 4.444157 3.439872 4.004551 2.941903 6 7 8 9 10 6 H 0.000000 7 C 2.185865 0.000000 8 H 2.485778 1.090682 0.000000 9 C 3.469862 1.514351 2.210539 0.000000 10 H 4.316580 2.156520 2.510596 1.106868 0.000000 11 H 3.777121 2.156612 2.586086 1.108563 1.762401 12 C 3.991456 2.537117 3.518174 1.543395 2.188502 13 H 4.945329 3.294082 4.184769 2.188503 2.309446 14 H 4.474309 3.282708 4.214391 2.179464 2.893942 15 C 3.481425 3.602089 4.046285 4.638584 4.973921 16 C 3.330576 1.996940 2.464247 2.677603 2.730051 17 C 3.843960 2.812379 3.627980 3.069856 3.290378 18 H 4.476420 4.594379 4.924538 5.612256 5.824231 19 H 4.071054 2.370310 2.501363 2.773560 2.402201 20 H 4.852023 3.610832 4.435133 3.458029 3.486110 21 H 2.867214 3.643958 4.100527 4.817902 5.357691 22 O 4.004545 3.707784 4.444144 4.306021 4.640509 23 O 3.189610 2.739599 2.909557 3.866958 4.020546 11 12 13 14 15 11 H 0.000000 12 C 2.179464 0.000000 13 H 2.893943 1.106868 0.000000 14 H 2.281434 1.108563 1.762401 0.000000 15 C 5.589372 4.638590 4.973929 5.589380 0.000000 16 C 3.718175 3.069861 3.290389 4.142149 2.325861 17 C 4.142146 2.677615 2.730063 3.718192 2.325860 18 H 6.596040 5.612263 5.824239 6.596050 1.097419 19 H 3.757681 3.458042 3.486128 4.519433 3.222414 20 H 4.519422 2.773561 2.402203 3.757687 3.222417 21 H 5.634435 4.817906 5.357695 5.634441 1.098042 22 O 5.322549 3.866964 4.020551 4.798456 1.450438 23 O 4.798445 4.306029 4.640521 5.322556 1.450437 16 17 18 19 20 16 C 0.000000 17 C 1.460704 0.000000 18 H 3.100288 3.100285 0.000000 19 H 1.079840 2.280984 3.805742 0.000000 20 H 2.280987 1.079839 3.805747 2.763629 0.000000 21 H 2.950656 2.950655 1.864366 3.926802 3.926802 22 O 2.326238 1.419568 2.070703 3.265428 2.058513 23 O 1.419571 2.326237 2.070703 2.058512 3.265433 21 22 23 21 H 0.000000 22 O 2.083441 0.000000 23 O 2.083441 2.325045 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): 1.9668159 1.0926870 1.0035404 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 382.6919161793 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250430072119E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=6.11D-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=5.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037035994 0.010710879 -0.036078720 2 1 -0.000139930 0.000308744 0.000091123 3 6 -0.003723861 0.009910032 0.008212792 4 1 0.003054057 -0.000770626 0.001065351 5 6 -0.003723771 -0.009910129 0.008212539 6 1 0.003054019 0.000770659 0.001065315 7 6 -0.037036167 -0.010710614 -0.036079031 8 1 -0.000139862 -0.000308735 0.000091165 9 6 0.001672256 0.000167224 0.000204991 10 1 0.000990372 -0.000179495 -0.000156083 11 1 -0.000536760 0.000331351 0.000875316 12 6 0.001672206 -0.000167172 0.000204936 13 1 0.000990336 0.000179523 -0.000156091 14 1 -0.000536746 -0.000331371 0.000875282 15 6 0.003111411 0.000000080 -0.001269023 16 6 0.036732174 0.020584846 0.031576050 17 6 0.036732295 -0.020585296 0.031575769 18 1 0.000263902 0.000000005 -0.000190430 19 1 -0.003346128 -0.002415309 -0.002669272 20 1 -0.003346179 0.002415307 -0.002669358 21 1 0.000045204 -0.000000001 -0.000055201 22 8 0.000623591 0.001819232 -0.002363768 23 8 0.000623577 -0.001819135 -0.002363653 ------------------------------------------------------------------- Cartesian Forces: Max 0.037036167 RMS 0.012958161 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 = 0.000015458 at pt 45 Maximum DWI gradient std dev = 0.004611708 at pt 35 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.03139 # 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 0.965631 -1.338507 0.222507 2 1 0 0.871535 -2.425448 0.187531 3 6 0 0.631119 -0.680235 1.464681 4 1 0 0.235449 -1.264204 2.288841 5 6 0 0.631111 0.680213 1.464689 6 1 0 0.235435 1.264169 2.288856 7 6 0 0.965609 1.338504 0.222518 8 1 0 0.871508 2.425446 0.187562 9 6 0 2.122424 0.771750 -0.577837 10 1 0 2.075001 1.153980 -1.615760 11 1 0 3.083961 1.142259 -0.170994 12 6 0 2.122436 -0.771729 -0.577844 13 1 0 2.075018 -1.153950 -1.615770 14 1 0 3.083979 -1.142227 -0.171006 15 6 0 -2.361374 -0.000009 0.321892 16 6 0 -0.520912 0.737372 -0.904310 17 6 0 -0.520912 -0.737357 -0.904326 18 1 0 -3.406870 -0.000009 -0.012002 19 1 0 -0.330479 1.371747 -1.759861 20 1 0 -0.330464 -1.371721 -1.759880 21 1 0 -2.198988 -0.000019 1.407941 22 8 0 -1.711031 -1.162026 -0.251131 23 8 0 -1.711038 1.162022 -0.251110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091566 0.000000 3 C 1.445067 2.175932 0.000000 4 H 2.192812 2.483666 1.084811 0.000000 5 C 2.393774 3.366611 1.360448 2.148612 0.000000 6 H 3.402485 4.293421 2.148613 2.528374 1.084811 7 C 2.677011 3.765289 2.393775 3.402486 1.445069 8 H 3.765291 4.850893 3.366611 4.293421 2.175932 9 C 2.536120 3.517469 2.916184 3.990442 2.530673 10 H 3.289745 4.184793 3.865004 4.947472 3.434886 11 H 3.285782 4.213300 3.466028 4.467200 2.984195 12 C 1.516574 2.210279 2.530673 3.467151 2.916184 13 H 2.155009 2.513358 3.434885 4.317657 3.865004 14 H 2.163510 2.582656 2.984197 3.765614 3.466028 15 C 3.587537 4.043824 3.274705 3.494363 3.274699 16 C 2.790842 3.624148 2.991472 3.843774 2.634877 17 C 1.959833 2.445549 2.634888 3.323546 2.991470 18 H 4.578793 4.922126 4.353006 4.489828 4.353000 19 H 3.599329 4.433493 3.941190 4.864207 3.435200 20 H 2.368718 2.519435 3.435199 4.089494 3.941181 21 H 3.634779 4.098807 2.911258 2.881082 2.911254 22 O 2.723968 2.908317 2.943094 3.201668 3.438534 23 O 3.693443 4.442075 3.438539 4.015811 2.943088 6 7 8 9 10 6 H 0.000000 7 C 2.192813 0.000000 8 H 2.483664 1.091567 0.000000 9 C 3.467150 1.516575 2.210279 0.000000 10 H 4.317658 2.155010 2.513362 1.107083 0.000000 11 H 3.765611 2.163512 2.582650 1.107859 1.762239 12 C 3.990441 2.536122 3.517470 1.543480 2.188121 13 H 4.947471 3.289745 4.184796 2.188122 2.307930 14 H 4.467199 3.285785 4.213299 2.180231 2.894463 15 C 3.494355 3.587521 4.043811 4.637842 4.976707 16 C 3.323535 1.959807 2.445528 2.663643 2.723690 17 C 3.843771 2.790827 3.624137 3.061245 3.289690 18 H 4.489820 4.578776 4.922111 5.611496 5.827062 19 H 4.089492 2.368708 2.519427 2.788174 2.419612 20 H 4.864198 3.599309 4.433480 3.465308 3.490874 21 H 2.881076 3.634769 4.098799 4.818044 5.361107 22 O 4.015805 3.693425 4.442062 4.305996 4.643289 23 O 3.201659 2.723951 2.908302 3.867104 4.024479 11 12 13 14 15 11 H 0.000000 12 C 2.180231 0.000000 13 H 2.894464 1.107083 0.000000 14 H 2.284486 1.107859 1.762239 0.000000 15 C 5.585642 4.637848 4.976715 5.585650 0.000000 16 C 3.700918 3.061250 3.289700 4.131085 2.331224 17 C 4.131082 2.663655 2.723702 3.700935 2.331222 18 H 6.592492 5.611502 5.827071 6.592502 1.097518 19 H 3.773005 3.465321 3.490892 4.528030 3.215579 20 H 4.528019 2.788175 2.419614 3.773011 3.215582 21 H 5.630932 4.818048 5.361111 5.630938 1.098122 22 O 5.320536 3.867110 4.024484 4.795721 1.449685 23 O 4.795709 4.306004 4.643301 5.320543 1.449684 16 17 18 19 20 16 C 0.000000 17 C 1.474729 0.000000 18 H 3.109454 3.109451 0.000000 19 H 1.081973 2.283972 3.794853 0.000000 20 H 2.283976 1.081971 3.794858 2.743468 0.000000 21 H 2.950625 2.950625 1.864193 3.925308 3.925308 22 O 2.334682 1.422459 2.069623 3.256101 2.055787 23 O 1.422462 2.334680 2.069622 2.055787 3.256106 21 22 23 21 H 0.000000 22 O 2.083479 0.000000 23 O 2.083479 2.324048 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): 1.9704976 1.0958318 1.0059982 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 382.8695826228 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337363355520E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-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=5.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.28D-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=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041695528 0.012343045 -0.038688678 2 1 -0.000302952 0.000422620 -0.000042373 3 6 -0.003718387 0.008409510 0.007611260 4 1 0.003491504 -0.000890329 0.001127697 5 6 -0.003718353 -0.008409573 0.007610976 6 1 0.003491458 0.000890371 0.001127661 7 6 -0.041695473 -0.012342693 -0.038688843 8 1 -0.000302870 -0.000422613 -0.000042325 9 6 0.001220729 0.000088032 0.000056203 10 1 0.001209632 -0.000197666 -0.000171038 11 1 -0.000757830 0.000427715 0.001148756 12 6 0.001220697 -0.000087968 0.000056147 13 1 0.001209596 0.000197697 -0.000171046 14 1 -0.000757814 -0.000427741 0.001148719 15 6 0.003835635 0.000000061 -0.001477578 16 6 0.040436931 0.020812915 0.034869022 17 6 0.040437268 -0.020813498 0.034868893 18 1 0.000324540 0.000000006 -0.000226283 19 1 -0.003308113 -0.002754535 -0.002429595 20 1 -0.003308192 0.002754544 -0.002429689 21 1 0.000061686 -0.000000001 -0.000063505 22 8 0.001312901 0.002105697 -0.002597239 23 8 0.001312936 -0.002105595 -0.002597141 ------------------------------------------------------------------- Cartesian Forces: Max 0.041695528 RMS 0.014121475 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 = 0.000011431 at pt 45 Maximum DWI gradient std dev = 0.003374999 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28922 # 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 0.951879 -1.334393 0.210022 2 1 0 0.870030 -2.423723 0.187060 3 6 0 0.629966 -0.677788 1.466944 4 1 0 0.249230 -1.267784 2.293205 5 6 0 0.629958 0.677766 1.466952 6 1 0 0.249217 1.267749 2.293219 7 6 0 0.951856 1.334390 0.210033 8 1 0 0.870003 2.423721 0.187092 9 6 0 2.122709 0.771763 -0.577842 10 1 0 2.079930 1.153237 -1.616416 11 1 0 3.080695 1.144032 -0.166145 12 6 0 2.122721 -0.771742 -0.577849 13 1 0 2.079946 -1.153207 -1.616426 14 1 0 3.080713 -1.144000 -0.166157 15 6 0 -2.360054 -0.000009 0.321397 16 6 0 -0.507722 0.743861 -0.892874 17 6 0 -0.507722 -0.743846 -0.892890 18 1 0 -3.405535 -0.000009 -0.012915 19 1 0 -0.342483 1.361171 -1.768728 20 1 0 -0.342468 -1.361145 -1.768748 21 1 0 -2.198720 -0.000019 1.407689 22 8 0 -1.710625 -1.161497 -0.251765 23 8 0 -1.710632 1.161493 -0.251744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092641 0.000000 3 C 1.454171 2.178078 0.000000 4 H 2.199501 2.481417 1.084325 0.000000 5 C 2.394221 3.363776 1.355554 2.147746 0.000000 6 H 3.406551 4.295146 2.147746 2.535533 1.084325 7 C 2.668784 3.759074 2.394222 3.406552 1.454173 8 H 3.759076 4.847444 3.363777 4.295146 2.178077 9 C 2.535245 3.516449 2.917299 3.989058 2.533441 10 H 3.285829 4.184617 3.868094 4.949539 3.440298 11 H 3.288761 4.211967 3.462958 4.458974 2.981698 12 C 1.519272 2.209833 2.533441 3.463953 2.917298 13 H 2.154362 2.516083 3.440296 4.318548 3.868094 14 H 2.170183 2.578677 2.981700 3.752476 3.462958 15 C 3.572378 4.040529 3.272901 3.507655 3.272895 16 C 2.768746 3.619122 2.980631 3.843278 2.620585 17 C 1.922393 2.426207 2.620595 3.316427 2.980629 18 H 4.562603 4.918824 4.351395 4.503638 4.351389 19 H 3.585651 4.429528 3.946212 4.874508 3.447073 20 H 2.364652 2.534642 3.447073 4.105884 3.946204 21 H 3.625084 4.096523 2.909355 2.895484 2.909351 22 O 2.707779 2.906124 2.943858 3.213907 3.437325 23 O 3.678538 4.439160 3.437331 4.027308 2.943852 6 7 8 9 10 6 H 0.000000 7 C 2.199502 0.000000 8 H 2.481415 1.092642 0.000000 9 C 3.463953 1.519274 2.209832 0.000000 10 H 4.318549 2.154363 2.516087 1.107243 0.000000 11 H 3.752472 2.170184 2.578670 1.107165 1.762073 12 C 3.989057 2.535247 3.516450 1.543506 2.187692 13 H 4.949538 3.285830 4.184621 2.187692 2.306443 14 H 4.458972 3.288764 4.211966 2.181148 2.895188 15 C 3.507647 3.572362 4.040516 4.636747 4.979814 16 C 3.316415 1.922368 2.426187 2.649376 2.717911 17 C 3.843275 2.768731 3.619111 3.052129 3.289126 18 H 4.503629 4.562586 4.918811 5.610371 5.830224 19 H 4.105881 2.364641 2.534634 2.800497 2.436087 20 H 4.874500 3.585632 4.429515 3.470540 3.494757 21 H 2.895479 3.625074 4.096515 4.817959 5.364891 22 O 4.027302 3.678521 4.439147 4.305609 4.646350 23 O 3.213897 2.707762 2.906110 3.866876 4.028741 11 12 13 14 15 11 H 0.000000 12 C 2.181148 0.000000 13 H 2.895189 1.107243 0.000000 14 H 2.288032 1.107166 1.762073 0.000000 15 C 5.581064 4.636754 4.979821 5.581072 0.000000 16 C 3.683071 3.052134 3.289136 4.119345 2.336435 17 C 4.119342 2.649388 2.717923 3.683087 2.336433 18 H 6.588133 5.610378 5.830233 6.588142 1.097632 19 H 3.785970 3.470554 3.494775 4.534577 3.208119 20 H 4.534566 2.800498 2.436089 3.785977 3.208122 21 H 5.626547 4.817963 5.364895 5.626553 1.098207 22 O 5.317851 3.866882 4.028746 4.792134 1.448906 23 O 4.792123 4.305617 4.646361 5.317858 1.448905 16 17 18 19 20 16 C 0.000000 17 C 1.487706 0.000000 18 H 3.118492 3.118489 0.000000 19 H 1.084203 2.285934 3.783911 0.000000 20 H 2.285937 1.084202 3.783916 2.722316 0.000000 21 H 2.950495 2.950494 1.864005 3.922764 3.922765 22 O 2.342730 1.425640 2.068532 3.246051 2.052547 23 O 1.425643 2.342729 2.068532 2.052546 3.246055 21 22 23 21 H 0.000000 22 O 2.083520 0.000000 23 O 2.083520 2.322990 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): 1.9745931 1.0992227 1.0086054 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 383.0781558787 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429666185543E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=3.74D-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=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.75D-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 -0.044685903 0.013483866 -0.039618900 2 1 -0.000494952 0.000529789 -0.000206454 3 6 -0.003529937 0.006709251 0.006542554 4 1 0.003806896 -0.000969313 0.001118223 5 6 -0.003529954 -0.006709274 0.006542261 6 1 0.003806843 0.000969360 0.001118187 7 6 -0.044685536 -0.013483411 -0.039618851 8 1 -0.000494861 -0.000529778 -0.000206402 9 6 0.000535327 0.000000530 -0.000100151 10 1 0.001398331 -0.000194838 -0.000169412 11 1 -0.000984257 0.000507008 0.001415694 12 6 0.000535302 -0.000000458 -0.000100208 13 1 0.001398297 0.000194873 -0.000169420 14 1 -0.000984243 -0.000507040 0.001415658 15 6 0.004485275 0.000000045 -0.001636552 16 6 0.042369230 0.019978110 0.036737013 17 6 0.042369830 -0.019978841 0.036737088 18 1 0.000380083 0.000000006 -0.000256069 19 1 -0.003034261 -0.002960760 -0.002018878 20 1 -0.003034359 0.002960776 -0.002018966 21 1 0.000080184 -0.000000001 -0.000070228 22 8 0.002146298 0.002321457 -0.002718133 23 8 0.002146369 -0.002321357 -0.002718056 ------------------------------------------------------------------- Cartesian Forces: Max 0.044685903 RMS 0.014710957 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 = 0.000008363 at pt 45 Maximum DWI gradient std dev = 0.002543406 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54706 # 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 0.937745 -1.330095 0.197740 2 1 0 0.867830 -2.421665 0.185980 3 6 0 0.628916 -0.675920 1.468782 4 1 0 0.263665 -1.271506 2.297329 5 6 0 0.628908 0.675899 1.468790 6 1 0 0.263652 1.271472 2.297344 7 6 0 0.937723 1.330092 0.197751 8 1 0 0.867804 2.421663 0.186011 9 6 0 2.122749 0.771750 -0.577893 10 1 0 2.085376 1.152557 -1.617026 11 1 0 3.076685 1.146018 -0.160456 12 6 0 2.122761 -0.771729 -0.577900 13 1 0 2.085392 -1.152527 -1.617036 14 1 0 3.076703 -1.145986 -0.160468 15 6 0 -2.358575 -0.000009 0.320871 16 6 0 -0.494470 0.749835 -0.881315 17 6 0 -0.494469 -0.749820 -0.881331 18 1 0 -3.404037 -0.000009 -0.013907 19 1 0 -0.352913 1.350264 -1.775670 20 1 0 -0.352899 -1.350238 -1.775690 21 1 0 -2.198387 -0.000019 1.407421 22 8 0 -1.710024 -1.160938 -0.252402 23 8 0 -1.710031 1.160935 -0.252380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093869 0.000000 3 C 1.462487 2.179515 0.000000 4 H 2.205922 2.479048 1.083799 0.000000 5 C 2.394778 3.361189 1.351820 2.147619 0.000000 6 H 3.410409 4.296760 2.147619 2.542978 1.083799 7 C 2.660188 3.752427 2.394780 3.410410 1.462489 8 H 3.752429 4.843328 3.361189 4.296760 2.179515 9 C 2.534481 3.515142 2.918247 3.987229 2.535677 10 H 3.282376 4.184293 3.871281 4.951453 3.445397 11 H 3.291581 4.210394 3.459110 4.449518 2.977762 12 C 1.522384 2.209220 2.535677 3.460196 2.918246 13 H 2.154538 2.518736 3.445395 4.319155 3.871280 14 H 2.176545 2.574199 2.977763 3.737606 3.459111 15 C 3.556687 4.036373 3.271034 3.521255 3.271028 16 C 2.746217 3.612947 2.969466 3.842443 2.605847 17 C 1.884768 2.406258 2.605856 3.309200 2.969464 18 H 4.545877 4.914593 4.349705 4.517804 4.349699 19 H 3.569940 4.423317 3.949162 4.882947 3.456191 20 H 2.358091 2.546818 3.456192 4.120174 3.949155 21 H 3.614935 4.093651 2.907620 2.910381 2.907615 22 O 2.691082 2.902919 2.944207 3.226267 3.436142 23 O 3.663135 4.435374 3.436148 4.038968 2.944201 6 7 8 9 10 6 H 0.000000 7 C 2.205923 0.000000 8 H 2.479045 1.093871 0.000000 9 C 3.460196 1.522386 2.209220 0.000000 10 H 4.319156 2.154540 2.518740 1.107343 0.000000 11 H 3.737602 2.176546 2.574191 1.106491 1.761912 12 C 3.987227 2.534483 3.515143 1.543478 2.187248 13 H 4.951452 3.282377 4.184296 2.187248 2.305084 14 H 4.449517 3.291584 4.210392 2.182197 2.896134 15 C 3.521247 3.556671 4.036360 4.635262 4.983227 16 C 3.309188 1.884743 2.406239 2.634840 2.712758 17 C 3.842439 2.746202 3.612937 3.042545 3.288751 18 H 4.517796 4.545860 4.914579 5.608837 5.833699 19 H 4.120170 2.358079 2.546810 2.810383 2.451430 20 H 4.882939 3.569922 4.423305 3.473670 3.497762 21 H 2.910375 3.614925 4.093643 4.817605 5.369015 22 O 4.038962 3.663118 4.435362 4.304808 4.649679 23 O 3.226257 2.691065 2.902905 3.866216 4.033291 11 12 13 14 15 11 H 0.000000 12 C 2.182197 0.000000 13 H 2.896135 1.107343 0.000000 14 H 2.292004 1.106492 1.761912 0.000000 15 C 5.575581 4.635268 4.983234 5.575589 0.000000 16 C 3.664661 3.042550 3.288761 4.106949 2.341454 17 C 4.106946 2.634852 2.712769 3.664677 2.341452 18 H 6.582902 5.608844 5.833708 6.582912 1.097755 19 H 3.796416 3.473682 3.497779 4.538988 3.200219 20 H 4.538978 2.810385 2.451432 3.796423 3.200222 21 H 5.621211 4.817609 5.369020 5.621217 1.098294 22 O 5.314422 3.866222 4.033296 4.787632 1.448109 23 O 4.787621 4.304816 4.649690 5.314428 1.448108 16 17 18 19 20 16 C 0.000000 17 C 1.499655 0.000000 18 H 3.127338 3.127335 0.000000 19 H 1.086473 2.286971 3.773116 0.000000 20 H 2.286974 1.086472 3.773121 2.700502 0.000000 21 H 2.950241 2.950241 1.863803 3.919324 3.919325 22 O 2.350352 1.429036 2.067442 3.235465 2.048909 23 O 1.429038 2.350351 2.067442 2.048908 3.235470 21 22 23 21 H 0.000000 22 O 2.083565 0.000000 23 O 2.083565 2.321873 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): 1.9791125 1.1028681 1.0113732 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 383.3189399643 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524210972633E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-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=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-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 -0.046269243 0.014144205 -0.039363416 2 1 -0.000695360 0.000617767 -0.000377000 3 6 -0.003242253 0.005165101 0.005280890 4 1 0.004025464 -0.001013500 0.001056893 5 6 -0.003242310 -0.005165086 0.005280603 6 1 0.004025405 0.001013552 0.001056860 7 6 -0.046268502 -0.014143620 -0.039363107 8 1 -0.000695260 -0.000617751 -0.000376944 9 6 -0.000295801 -0.000081924 -0.000231610 10 1 0.001551441 -0.000173322 -0.000151920 11 1 -0.001202863 0.000564441 0.001663030 12 6 -0.000295835 0.000082002 -0.000231671 13 1 0.001551413 0.000173361 -0.000151929 14 1 -0.001202853 -0.000564479 0.001662999 15 6 0.005057010 0.000000023 -0.001750420 16 6 0.042887864 0.018546489 0.037475131 17 6 0.042888776 -0.018547381 0.037475458 18 1 0.000430561 0.000000005 -0.000280925 19 1 -0.002617105 -0.003050016 -0.001545504 20 1 -0.002617214 0.003050039 -0.001545580 21 1 0.000100610 0.000000002 -0.000075665 22 8 0.003062976 0.002474708 -0.002753112 23 8 0.003063079 -0.002474612 -0.002753060 ------------------------------------------------------------------- Cartesian Forces: Max 0.046269243 RMS 0.014867313 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 = 0.000006538 at pt 45 Maximum DWI gradient std dev = 0.002017388 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80490 # 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 0.923287 -1.325656 0.185663 2 1 0 0.864896 -2.419316 0.184283 3 6 0 0.627964 -0.674497 1.470220 4 1 0 0.278782 -1.275346 2.301166 5 6 0 0.627956 0.674476 1.470227 6 1 0 0.278768 1.275311 2.301181 7 6 0 0.923265 1.325653 0.185674 8 1 0 0.864870 2.419315 0.184315 9 6 0 2.122517 0.771712 -0.577978 10 1 0 2.091329 1.151985 -1.617550 11 1 0 3.071893 1.148178 -0.153889 12 6 0 2.122529 -0.771691 -0.577986 13 1 0 2.091345 -1.151955 -1.617560 14 1 0 3.071911 -1.148147 -0.153901 15 6 0 -2.356928 -0.000009 0.320316 16 6 0 -0.481218 0.755319 -0.869660 17 6 0 -0.481217 -0.755305 -0.869676 18 1 0 -3.402359 -0.000009 -0.014985 19 1 0 -0.361675 1.339160 -1.780819 20 1 0 -0.361661 -1.339133 -1.780839 21 1 0 -2.197973 -0.000019 1.407135 22 8 0 -1.709203 -1.160350 -0.253039 23 8 0 -1.709210 1.160346 -0.253018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095219 0.000000 3 C 1.470139 2.180404 0.000000 4 H 2.212074 2.476569 1.083245 0.000000 5 C 2.395382 3.358771 1.348973 2.148066 0.000000 6 H 3.414067 4.298264 2.148066 2.550657 1.083245 7 C 2.651309 3.745425 2.395383 3.414068 1.470141 8 H 3.745426 4.838631 3.358771 4.298264 2.180404 9 C 2.533822 3.513590 2.918960 3.984881 2.537384 10 H 3.279421 4.183890 3.874506 4.953140 3.450195 11 H 3.294185 4.208588 3.454369 4.438720 2.972369 12 C 1.525850 2.208476 2.537384 3.455805 2.918959 13 H 2.155492 2.521314 3.450194 4.319378 3.874505 14 H 2.182521 2.569272 2.972371 3.720901 3.454369 15 C 3.540520 4.031340 3.269066 3.535141 3.269060 16 C 2.723380 3.605708 2.957989 3.841268 2.590729 17 C 1.847072 2.385746 2.590739 3.301860 2.957987 18 H 4.528666 4.909401 4.347904 4.532310 4.347898 19 H 3.552383 4.415003 3.950121 4.889625 3.462727 20 H 2.349129 2.555963 3.462728 4.132434 3.950114 21 H 3.604383 4.090175 2.905998 2.925760 2.905994 22 O 2.673909 2.898660 2.944151 3.238715 3.434901 23 O 3.647285 4.430715 3.434906 4.050749 2.944145 6 7 8 9 10 6 H 0.000000 7 C 2.212076 0.000000 8 H 2.476566 1.095220 0.000000 9 C 3.455804 1.525851 2.208475 0.000000 10 H 4.319379 2.155493 2.521318 1.107379 0.000000 11 H 3.720897 2.182522 2.569264 1.105845 1.761767 12 C 3.984880 2.533824 3.513591 1.543403 2.186824 13 H 4.953139 3.279422 4.183894 2.186824 2.303941 14 H 4.438719 3.294188 4.208587 2.183357 2.897312 15 C 3.535132 3.540505 4.031328 4.633348 4.986923 16 C 3.301849 1.847048 2.385728 2.620074 2.708262 17 C 3.841264 2.723366 3.605698 3.032541 3.288627 18 H 4.532302 4.528649 4.909388 5.606850 5.837457 19 H 4.132429 2.349117 2.555954 2.817807 2.465547 20 H 4.889618 3.552365 4.414991 3.474721 3.499928 21 H 2.925754 3.604373 4.090168 4.816937 5.373448 22 O 4.050743 3.647269 4.430703 4.303548 4.653260 23 O 3.238704 2.673893 2.898646 3.865070 4.038083 11 12 13 14 15 11 H 0.000000 12 C 2.183357 0.000000 13 H 2.897313 1.107380 0.000000 14 H 2.296325 1.105845 1.761767 0.000000 15 C 5.569138 4.633354 4.986930 5.569147 0.000000 16 C 3.645719 3.032546 3.288637 4.093925 2.346242 17 C 4.093921 2.620085 2.708272 3.645734 2.346240 18 H 6.576744 5.606857 5.837466 6.576754 1.097885 19 H 3.804309 3.474733 3.499945 4.541263 3.192049 20 H 4.541253 2.817809 2.465550 3.804316 3.192052 21 H 5.614859 4.816941 5.373452 5.614865 1.098381 22 O 5.310180 3.865076 4.038087 4.782157 1.447299 23 O 4.782146 4.303556 4.653271 5.310187 1.447299 16 17 18 19 20 16 C 0.000000 17 C 1.510624 0.000000 18 H 3.135929 3.135927 0.000000 19 H 1.088748 2.287194 3.762619 0.000000 20 H 2.287198 1.088746 3.762624 2.678293 0.000000 21 H 2.949844 2.949843 1.863590 3.915155 3.915156 22 O 2.357532 1.432568 2.066359 3.224514 2.044995 23 O 1.432570 2.357531 2.066358 2.044994 3.224519 21 22 23 21 H 0.000000 22 O 2.083613 0.000000 23 O 2.083613 2.320696 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): 1.9840420 1.1067724 1.0143089 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 383.5922952332 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618569703028E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-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=5.56D-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 -0.046595981 0.014330897 -0.038183315 2 1 -0.000888463 0.000678519 -0.000536569 3 6 -0.002897328 0.003889009 0.003979930 4 1 0.004162981 -0.001027951 0.000958984 5 6 -0.002897406 -0.003888956 0.003979672 6 1 0.004162916 0.001028006 0.000958955 7 6 -0.046594819 -0.014330165 -0.038182706 8 1 -0.000888355 -0.000678495 -0.000536509 9 6 -0.001205584 -0.000152347 -0.000320382 10 1 0.001665642 -0.000136533 -0.000119982 11 1 -0.001404164 0.000597908 0.001881107 12 6 -0.001205645 0.000152429 -0.000320449 13 1 0.001665623 0.000136575 -0.000119994 14 1 -0.001404162 -0.000597955 0.001881084 15 6 0.005549561 0.000000003 -0.001823599 16 6 0.042204926 0.016775199 0.037240704 17 6 0.042206160 -0.016776257 0.037241305 18 1 0.000475899 0.000000003 -0.000301581 19 1 -0.002127440 -0.003041367 -0.001078447 20 1 -0.002127548 0.003041391 -0.001078501 21 1 0.000122753 0.000000004 -0.000080014 22 8 0.004010159 0.002568714 -0.002719857 23 8 0.004010274 -0.002568633 -0.002719836 ------------------------------------------------------------------- Cartesian Forces: Max 0.046595981 RMS 0.014662154 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= -0.0010624305 Current lowest Hessian eigenvalue = 0.0005782269 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685803 at pt 47 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 = 2.06274 # 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 0.908555 -1.321121 0.173793 2 1 0 0.861191 -2.416731 0.181982 3 6 0 0.627106 -0.673407 1.471282 4 1 0 0.294653 -1.279289 2.304683 5 6 0 0.627097 0.673386 1.471290 6 1 0 0.294639 1.279254 2.304697 7 6 0 0.908534 1.321119 0.173805 8 1 0 0.861166 2.416729 0.182014 9 6 0 2.121984 0.771653 -0.578086 10 1 0 2.097785 1.151564 -1.617946 11 1 0 3.066272 1.150474 -0.146399 12 6 0 2.121995 -0.771632 -0.578093 13 1 0 2.097801 -1.151533 -1.617957 14 1 0 3.066290 -1.150443 -0.146411 15 6 0 -2.355096 -0.000009 0.319730 16 6 0 -0.468029 0.760342 -0.857939 17 6 0 -0.468028 -0.760328 -0.857955 18 1 0 -3.400478 -0.000009 -0.016160 19 1 0 -0.368751 1.327944 -1.784365 20 1 0 -0.368737 -1.327917 -1.784385 21 1 0 -2.197463 -0.000019 1.406827 22 8 0 -1.708136 -1.159732 -0.253678 23 8 0 -1.708144 1.159728 -0.253656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096664 0.000000 3 C 1.477235 2.180887 0.000000 4 H 2.217953 2.473984 1.082670 0.000000 5 C 2.395991 3.356476 1.346793 2.148953 0.000000 6 H 3.417543 4.299675 2.148954 2.558543 1.082670 7 C 2.642240 3.738158 2.395993 3.417544 1.477237 8 H 3.738160 4.833460 3.356477 4.299675 2.180886 9 C 2.533266 3.511851 2.919378 3.981942 2.538559 10 H 3.277006 4.183495 3.877725 4.954528 3.454700 11 H 3.296520 4.206562 3.448618 4.426446 2.965485 12 C 1.529610 2.207644 2.538559 3.450695 2.919378 13 H 2.157182 2.523828 3.454699 4.319117 3.877724 14 H 2.188031 2.563941 2.965487 3.702220 3.448618 15 C 3.523926 4.025422 3.266966 3.549333 3.266960 16 C 2.700360 3.597506 2.946223 3.839786 2.575300 17 C 1.809413 2.364733 2.575309 3.294432 2.946220 18 H 4.511008 4.903226 4.345961 4.547182 4.345955 19 H 3.533192 4.404755 3.949225 4.894699 3.466907 20 H 2.337945 2.562194 3.466909 4.142817 3.949217 21 H 3.593471 4.086087 2.904444 2.941652 2.904440 22 O 2.656286 2.893318 2.943697 3.251256 3.433533 23 O 3.631039 4.425191 3.433538 4.062647 2.943691 6 7 8 9 10 6 H 0.000000 7 C 2.217954 0.000000 8 H 2.473981 1.096665 0.000000 9 C 3.450694 1.529612 2.207643 0.000000 10 H 4.319117 2.157184 2.523832 1.107351 0.000000 11 H 3.702216 2.188032 2.563933 1.105232 1.761652 12 C 3.981941 2.533268 3.511852 1.543286 2.186450 13 H 4.954527 3.277007 4.183499 2.186450 2.303097 14 H 4.426444 3.296523 4.206560 2.184608 2.898732 15 C 3.549325 3.523911 4.025410 4.630959 4.990877 16 C 3.294420 1.809390 2.364716 2.605113 2.704454 17 C 3.839782 2.700346 3.597496 3.022161 3.288816 18 H 4.547173 4.510992 4.903213 5.604356 5.841467 19 H 4.142812 2.337933 2.562185 2.822822 2.478428 20 H 4.894692 3.533174 4.404743 3.473765 3.501323 21 H 2.941646 3.593461 4.086080 4.815909 5.378155 22 O 4.062640 3.631022 4.425180 4.301780 4.657076 23 O 3.251246 2.656270 2.893304 3.863384 4.043074 11 12 13 14 15 11 H 0.000000 12 C 2.184608 0.000000 13 H 2.898734 1.107351 0.000000 14 H 2.300916 1.105233 1.761652 0.000000 15 C 5.561665 4.630965 4.990885 5.561673 0.000000 16 C 3.626262 3.022166 3.288826 4.080292 2.350756 17 C 4.080288 2.605124 2.704464 3.626278 2.350755 18 H 6.569583 5.604363 5.841476 6.569593 1.098019 19 H 3.809699 3.473777 3.501340 4.541453 3.183746 20 H 4.541443 2.822825 2.478431 3.809707 3.183750 21 H 5.607410 4.815913 5.378160 5.607417 1.098467 22 O 5.305048 3.863389 4.043079 4.775640 1.446482 23 O 4.775629 4.301788 4.657087 5.305055 1.446481 16 17 18 19 20 16 C 0.000000 17 C 1.520669 0.000000 18 H 3.144198 3.144196 0.000000 19 H 1.091006 2.286694 3.752516 0.000000 20 H 2.286698 1.091004 3.752521 2.655862 0.000000 21 H 2.949281 2.949280 1.863367 3.910420 3.910421 22 O 2.364250 1.436156 2.065283 3.213330 2.040917 23 O 1.436158 2.364250 2.065282 2.040916 3.213335 21 22 23 21 H 0.000000 22 O 2.083663 0.000000 23 O 2.083663 2.319460 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): 1.9893548 1.1109419 1.0174205 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 383.8982570856 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710644182645E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=7.72D-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=7.08D-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 -0.045731997 0.014041276 -0.036195716 2 1 -0.001061926 0.000706598 -0.000672756 3 6 -0.002512460 0.002880494 0.002724943 4 1 0.004227592 -0.001016297 0.000836247 5 6 -0.002512543 -0.002880402 0.002724739 6 1 0.004227522 0.001016351 0.000836223 7 6 -0.045730385 -0.014040388 -0.036194779 8 1 -0.001061812 -0.000706561 -0.000672693 9 6 -0.002141273 -0.000206879 -0.000356084 10 1 0.001738299 -0.000088076 -0.000075342 11 1 -0.001580194 0.000606462 0.002061973 12 6 -0.002141379 0.000206966 -0.000356161 13 1 0.001738290 0.000088122 -0.000075356 14 1 -0.001580206 -0.000606518 0.002061962 15 6 0.005960305 -0.000000013 -0.001859247 16 6 0.040428060 0.014792974 0.036095543 17 6 0.040429601 -0.014794186 0.036096428 18 1 0.000515698 0.000000000 -0.000318247 19 1 -0.001618040 -0.002952665 -0.000659888 20 1 -0.001618134 0.002952679 -0.000659912 21 1 0.000146336 0.000000006 -0.000083388 22 8 0.004939272 0.002602809 -0.002629240 23 8 0.004939376 -0.002602753 -0.002629250 ------------------------------------------------------------------- Cartesian Forces: Max 0.045731997 RMS 0.014124717 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 = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001487323 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 = 2.32059 # 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 0.893590 -1.316543 0.162139 2 1 0 0.856673 -2.413971 0.179090 3 6 0 0.626340 -0.672565 1.471990 4 1 0 0.311408 -1.283335 2.307859 5 6 0 0.626332 0.672544 1.471997 6 1 0 0.311393 1.283301 2.307873 7 6 0 0.893569 1.316540 0.162151 8 1 0 0.856648 2.413969 0.179123 9 6 0 2.121113 0.771577 -0.578201 10 1 0 2.104757 1.151333 -1.618168 11 1 0 3.059750 1.152867 -0.137909 12 6 0 2.121124 -0.771556 -0.578208 13 1 0 2.104773 -1.151303 -1.618178 14 1 0 3.059768 -1.152836 -0.137921 15 6 0 -2.353053 -0.000009 0.319109 16 6 0 -0.454967 0.764922 -0.846184 17 6 0 -0.454965 -0.764908 -0.846199 18 1 0 -3.398361 -0.000009 -0.017450 19 1 0 -0.374174 1.316650 -1.786523 20 1 0 -0.374161 -1.316623 -1.786543 21 1 0 -2.196831 -0.000019 1.406494 22 8 0 -1.706793 -1.159084 -0.254318 23 8 0 -1.706800 1.159080 -0.254296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098180 0.000000 3 C 1.483859 2.181086 0.000000 4 H 2.223545 2.471296 1.082081 0.000000 5 C 2.396585 3.354286 1.345108 2.150186 0.000000 6 H 3.420864 4.301030 2.150187 2.566636 1.082081 7 C 2.633083 3.730732 2.396587 3.420866 1.483861 8 H 3.730733 4.827940 3.354287 4.301030 2.181085 9 C 2.532816 3.509987 2.919447 3.978320 2.539191 10 H 3.275183 4.183209 3.880901 4.955542 3.458916 11 H 3.298524 4.204327 3.441723 4.412510 2.957031 12 C 1.533612 2.206777 2.539191 3.444760 2.919447 13 H 2.159583 2.526313 3.458915 4.318259 3.880900 14 H 2.192981 2.558239 2.957033 3.681352 3.441723 15 C 3.506934 4.018601 3.264697 3.563902 3.264691 16 C 2.677277 3.588446 2.934199 3.838055 2.559629 17 C 1.771904 2.343292 2.559638 3.286970 2.934195 18 H 4.492923 4.896035 4.343845 4.562496 4.343839 19 H 3.512579 4.392738 3.946633 4.898357 3.468982 20 H 2.324770 2.565705 3.468984 4.151534 3.946626 21 H 3.582228 4.081369 2.902914 2.958145 2.902909 22 O 2.638223 2.886856 2.942847 3.263942 3.431981 23 O 3.614437 4.418813 3.431986 4.074701 2.942840 6 7 8 9 10 6 H 0.000000 7 C 2.223546 0.000000 8 H 2.471293 1.098181 0.000000 9 C 3.444759 1.533614 2.206776 0.000000 10 H 4.318259 2.159584 2.526317 1.107255 0.000000 11 H 3.681348 2.192981 2.558231 1.104662 1.761585 12 C 3.978319 2.532818 3.509988 1.543132 2.186158 13 H 4.955541 3.275185 4.183213 2.186158 2.302636 14 H 4.412509 3.298527 4.204325 2.185928 2.900408 15 C 3.563894 3.506920 4.018590 4.628030 4.995067 16 C 3.286959 1.771883 2.343276 2.589989 2.701380 17 C 3.838051 2.677263 3.588436 3.011442 3.289391 18 H 4.562487 4.492908 4.896022 5.601284 5.845699 19 H 4.151529 2.324758 2.565696 2.825527 2.490135 20 H 4.898350 3.512562 4.392727 3.470888 3.502027 21 H 2.958139 3.582219 4.081362 4.814459 5.383108 22 O 4.074695 3.614421 4.418802 4.299443 4.661118 23 O 3.263931 2.638207 2.886843 3.861086 4.048230 11 12 13 14 15 11 H 0.000000 12 C 2.185928 0.000000 13 H 2.900410 1.107255 0.000000 14 H 2.305702 1.104662 1.761585 0.000000 15 C 5.553055 4.628037 4.995074 5.553064 0.000000 16 C 3.606298 3.011448 3.289401 4.066053 2.354943 17 C 4.066049 2.590000 2.701390 3.606313 2.354942 18 H 6.561313 5.601291 5.845707 6.561323 1.098154 19 H 3.812688 3.470899 3.502043 4.539626 3.175411 20 H 4.539617 2.825531 2.490139 3.812696 3.175414 21 H 5.598748 4.814463 5.383112 5.598754 1.098550 22 O 5.298924 3.861092 4.048235 4.767986 1.445657 23 O 4.767975 4.299451 4.661129 5.298931 1.445657 16 17 18 19 20 16 C 0.000000 17 C 1.529830 0.000000 18 H 3.152061 3.152059 0.000000 19 H 1.093237 2.285524 3.742848 0.000000 20 H 2.285527 1.093236 3.742853 2.633272 0.000000 21 H 2.948523 2.948522 1.863140 3.905259 3.905260 22 O 2.370479 1.439712 2.064211 3.201996 2.036772 23 O 1.439715 2.370479 2.064210 2.036771 3.202001 21 22 23 21 H 0.000000 22 O 2.083714 0.000000 23 O 2.083715 2.318164 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): 1.9950169 1.1153889 1.0207198 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 384.2370073665 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798440128966E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 -0.043681679 0.013261489 -0.033433815 2 1 -0.001205377 0.000698084 -0.000776467 3 6 -0.002090521 0.002098235 0.001566469 4 1 0.004221402 -0.000980236 0.000698028 5 6 -0.002090589 -0.002098106 0.001566337 6 1 0.004221329 0.000980289 0.000698014 7 6 -0.043679625 -0.013260440 -0.033432553 8 1 -0.001205256 -0.000698035 -0.000776399 9 6 -0.003057849 -0.000242632 -0.000330602 10 1 0.001766451 -0.000031437 -0.000019675 11 1 -0.001723082 0.000589262 0.002197748 12 6 -0.003058021 0.000242725 -0.000330690 13 1 0.001766453 0.000031486 -0.000019690 14 1 -0.001723111 -0.000589327 0.002197752 15 6 0.006282420 -0.000000033 -0.001858385 16 6 0.037593416 0.012655316 0.034036519 17 6 0.037595241 -0.012656667 0.034037682 18 1 0.000549041 -0.000000003 -0.000330542 19 1 -0.001127823 -0.002798276 -0.000314880 20 1 -0.001127898 0.002798275 -0.000314871 21 1 0.000171117 0.000000008 -0.000085765 22 8 0.005801939 0.002572846 -0.002487085 23 8 0.005802021 -0.002572823 -0.002487130 ------------------------------------------------------------------- Cartesian Forces: Max 0.043681679 RMS 0.013258677 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401544 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57844 # 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 0.878422 -1.311981 0.150718 2 1 0 0.851275 -2.411109 0.175615 3 6 0 0.625676 -0.671908 1.472356 4 1 0 0.329266 -1.287496 2.310685 5 6 0 0.625667 0.671887 1.472363 6 1 0 0.329252 1.287463 2.310699 7 6 0 0.878402 1.311979 0.150730 8 1 0 0.851251 2.411108 0.175648 9 6 0 2.119854 0.771485 -0.578302 10 1 0 2.112284 1.151341 -1.618155 11 1 0 3.052214 1.155316 -0.128290 12 6 0 2.119865 -0.771464 -0.578309 13 1 0 2.112300 -1.151311 -1.618166 14 1 0 3.052232 -1.155285 -0.128302 15 6 0 -2.350754 -0.000009 0.318448 16 6 0 -0.442103 0.769065 -0.834433 17 6 0 -0.442100 -0.769051 -0.834448 18 1 0 -3.395956 -0.000009 -0.018881 19 1 0 -0.378012 1.305251 -1.787523 20 1 0 -0.377999 -1.305225 -1.787544 21 1 0 -2.196042 -0.000019 1.406128 22 8 0 -1.705127 -1.158403 -0.254962 23 8 0 -1.705134 1.158400 -0.254940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099745 0.000000 3 C 1.490068 2.181112 0.000000 4 H 2.228818 2.468505 1.081482 0.000000 5 C 2.397157 3.352211 1.343795 2.151701 0.000000 6 H 3.424064 4.302386 2.151702 2.574959 1.081481 7 C 2.623960 3.723270 2.397160 3.424066 1.490070 8 H 3.723271 4.822217 3.352211 4.302385 2.181111 9 C 2.532480 3.508075 2.919101 3.973896 2.539240 10 H 3.274031 4.183157 3.884005 4.956093 3.462832 11 H 3.300117 4.201890 3.433497 4.396633 2.946850 12 C 1.537797 2.205937 2.539240 3.437851 2.919100 13 H 2.162687 2.528819 3.462831 4.316668 3.884005 14 H 2.197238 2.552190 2.946852 3.657961 3.433498 15 C 3.489553 4.010835 3.262221 3.578986 3.262215 16 C 2.654253 3.578621 2.921957 3.836173 2.543794 17 C 1.734676 2.321508 2.543802 3.279581 2.921953 18 H 4.474409 4.887760 4.341516 4.578404 4.341510 19 H 3.490746 4.379086 3.942507 4.900805 3.469205 20 H 2.309870 2.566727 3.469208 4.158848 3.942501 21 H 3.570663 4.075986 2.901365 2.975400 2.901360 22 O 2.619712 2.879212 2.941590 3.276883 3.430192 23 O 3.597513 4.411576 3.430198 4.087007 2.941583 6 7 8 9 10 6 H 0.000000 7 C 2.228819 0.000000 8 H 2.468502 1.099746 0.000000 9 C 3.437851 1.537799 2.205937 0.000000 10 H 4.316668 2.162689 2.528823 1.107087 0.000000 11 H 3.657958 2.197238 2.552182 1.104144 1.761585 12 C 3.973895 2.532482 3.508076 1.542949 2.185981 13 H 4.956092 3.274033 4.183161 2.185982 2.302652 14 H 4.396631 3.300120 4.201888 2.187298 2.902359 15 C 3.578977 3.489540 4.010824 4.624467 4.999474 16 C 3.279570 1.734657 2.321494 2.574729 2.699119 17 C 3.836168 2.654240 3.578612 3.000412 3.290438 18 H 4.578395 4.474395 4.887749 5.597527 5.850127 19 H 4.158842 2.309859 2.566719 2.826032 2.500790 20 H 4.900798 3.490731 4.379076 3.466159 3.502131 21 H 2.975394 3.570654 4.075979 4.812498 5.388283 22 O 4.087001 3.597499 4.411565 4.296452 4.665388 23 O 3.276872 2.619697 2.879199 3.858082 4.053528 11 12 13 14 15 11 H 0.000000 12 C 2.187298 0.000000 13 H 2.902360 1.107087 0.000000 14 H 2.310602 1.104144 1.761585 0.000000 15 C 5.543141 4.624473 4.999482 5.543150 0.000000 16 C 3.585816 3.000418 3.290448 4.051187 2.358720 17 C 4.051183 2.574739 2.699128 3.585830 2.358719 18 H 6.551766 5.597534 5.850135 6.551776 1.098289 19 H 3.813396 3.466170 3.502147 4.535839 3.167101 20 H 4.535829 2.826035 2.500794 3.813404 3.167104 21 H 5.588688 4.812502 5.388287 5.588694 1.098628 22 O 5.291658 3.858088 4.053532 4.759046 1.444822 23 O 4.759035 4.296459 4.665399 5.291664 1.444822 16 17 18 19 20 16 C 0.000000 17 C 1.538116 0.000000 18 H 3.159406 3.159405 0.000000 19 H 1.095438 2.283679 3.733602 0.000000 20 H 2.283682 1.095437 3.733606 2.610476 0.000000 21 H 2.947526 2.947525 1.862913 3.899791 3.899793 22 O 2.376163 1.443135 2.063132 3.190545 2.032642 23 O 1.443137 2.376163 2.063131 2.032641 3.190549 21 22 23 21 H 0.000000 22 O 2.083764 0.000000 23 O 2.083764 2.316803 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): 2.0009905 1.1201379 1.0242269 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 384.6093186953 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879934675549E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=8.78D-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 -0.040407334 0.011968969 -0.029885115 2 1 -0.001309190 0.000649891 -0.000840303 3 6 -0.001624757 0.001492678 0.000539881 4 1 0.004140920 -0.000919237 0.000552127 5 6 -0.001624795 -0.001492512 0.000539840 6 1 0.004140847 0.000919285 0.000552126 7 6 -0.040404887 -0.011967777 -0.029883565 8 1 -0.001309064 -0.000649831 -0.000840231 9 6 -0.003912437 -0.000256255 -0.000234496 10 1 0.001745983 0.000029969 0.000045433 11 1 -0.001823280 0.000544946 0.002279062 12 6 -0.003912692 0.000256357 -0.000234603 13 1 0.001745997 -0.000029918 0.000045417 14 1 -0.001823333 -0.000545021 0.002279085 15 6 0.006501797 -0.000000055 -0.001818907 16 6 0.033692307 0.010379805 0.031016529 17 6 0.033694346 -0.010381257 0.031017930 18 1 0.000574252 -0.000000007 -0.000337337 19 1 -0.000685478 -0.002587721 -0.000057875 20 1 -0.000685528 0.002587701 -0.000057833 21 1 0.000196946 0.000000010 -0.000086939 22 8 0.006544666 0.002470573 -0.002295071 23 8 0.006544713 -0.002470594 -0.002295155 ------------------------------------------------------------------- Cartesian Forces: Max 0.040407334 RMS 0.012053068 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 = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440271 at pt 36 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83628 # 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 0.863073 -1.307518 0.139566 2 1 0 0.844876 -2.408239 0.171546 3 6 0 0.625135 -0.671392 1.472382 4 1 0 0.348590 -1.291798 2.313163 5 6 0 0.625126 0.671371 1.472389 6 1 0 0.348575 1.291764 2.313178 7 6 0 0.863054 1.307517 0.139579 8 1 0 0.844852 2.408238 0.171579 9 6 0 2.118125 0.771382 -0.578360 10 1 0 2.120450 1.151652 -1.617822 11 1 0 3.043481 1.157771 -0.117324 12 6 0 2.118137 -0.771361 -0.578367 13 1 0 2.120466 -1.151621 -1.617832 14 1 0 3.043498 -1.157741 -0.117336 15 6 0 -2.348128 -0.000009 0.317736 16 6 0 -0.429537 0.772748 -0.822748 17 6 0 -0.429534 -0.772735 -0.822762 18 1 0 -3.393179 -0.000009 -0.020492 19 1 0 -0.380338 1.293662 -1.787614 20 1 0 -0.380326 -1.293635 -1.787634 21 1 0 -2.195036 -0.000019 1.405719 22 8 0 -1.703073 -1.157689 -0.255614 23 8 0 -1.703080 1.157685 -0.255593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101335 0.000000 3 C 1.495884 2.181077 0.000000 4 H 2.233711 2.465616 1.080876 0.000000 5 C 2.397715 3.350295 1.342763 2.153463 0.000000 6 H 3.427180 4.303826 2.153463 2.583561 1.080876 7 C 2.615035 3.715937 2.397717 3.427182 1.495886 8 H 3.715938 4.816476 3.350295 4.303826 2.181076 9 C 2.532272 3.506211 2.918246 3.968485 2.538626 10 H 3.273671 4.183509 3.887006 4.956064 3.466420 11 H 3.301185 4.199254 3.423653 4.378367 2.934657 12 C 1.542101 2.205205 2.538626 3.429737 2.918246 13 H 2.166515 2.531421 3.466419 4.314153 3.887005 14 H 2.200610 2.545808 2.934659 3.631505 3.423653 15 C 3.471763 4.002026 3.259487 3.594821 3.259481 16 C 2.631425 3.568112 2.909552 3.834289 2.527893 17 C 1.697911 2.299487 2.527900 3.272450 2.909548 18 H 4.455433 4.878274 4.338925 4.595161 4.338919 19 H 3.467886 4.363889 3.937002 4.902276 3.467827 20 H 2.293541 2.565510 3.467829 4.165076 3.936995 21 H 3.558754 4.069861 2.899750 2.993690 2.899745 22 O 2.600716 2.870258 2.939899 3.290277 3.428114 23 O 3.580296 4.403446 3.428119 4.099735 2.939892 6 7 8 9 10 6 H 0.000000 7 C 2.233712 0.000000 8 H 2.465613 1.101336 0.000000 9 C 3.429737 1.542103 2.205205 0.000000 10 H 4.314154 2.166517 2.531425 1.106838 0.000000 11 H 3.631502 2.200610 2.545800 1.103691 1.761680 12 C 3.968484 2.532274 3.506212 1.542744 2.185967 13 H 4.956064 3.273674 4.183513 2.185967 2.303273 14 H 4.378365 3.301188 4.199252 2.188693 2.904612 15 C 3.594812 3.471751 4.002016 4.620114 5.004088 16 C 3.272440 1.697894 2.299474 2.559358 2.697804 17 C 3.834283 2.631413 3.568104 2.989080 3.292082 18 H 4.595151 4.455420 4.878263 5.592918 5.854732 19 H 4.165070 2.293532 2.565503 2.824427 2.510565 20 H 4.902269 3.467872 4.363879 3.459609 3.501734 21 H 2.993684 3.558746 4.069855 4.809884 5.393659 22 O 4.099728 3.580283 4.403436 4.292672 4.669902 23 O 3.290265 2.600702 2.870246 3.854221 4.058951 11 12 13 14 15 11 H 0.000000 12 C 2.188693 0.000000 13 H 2.904613 1.106838 0.000000 14 H 2.315512 1.103691 1.761680 0.000000 15 C 5.531652 4.620120 5.004095 5.531661 0.000000 16 C 3.564789 2.989086 3.292092 4.035638 2.361958 17 C 4.035633 2.559366 2.697812 3.564801 2.361958 18 H 6.540674 5.592925 5.854740 6.540683 1.098421 19 H 3.811938 3.459621 3.501750 4.530106 3.158841 20 H 4.530097 2.824431 2.510569 3.811946 3.158844 21 H 5.576934 4.809888 5.393663 5.576940 1.098701 22 O 5.283015 3.854226 4.058956 4.748585 1.443970 23 O 4.748574 4.292680 4.669913 5.283022 1.443970 16 17 18 19 20 16 C 0.000000 17 C 1.545483 0.000000 18 H 3.166060 3.166060 0.000000 19 H 1.097606 2.281087 3.724716 0.000000 20 H 2.281089 1.097604 3.724720 2.587297 0.000000 21 H 2.946221 2.946220 1.862693 3.894112 3.894113 22 O 2.381201 1.446287 2.062029 3.178957 2.028602 23 O 1.446289 2.381202 2.062029 2.028601 3.178962 21 22 23 21 H 0.000000 22 O 2.083808 0.000000 23 O 2.083808 2.315374 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): 2.0072324 1.1252335 1.0279762 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 385.0170283030 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953009135428E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=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=3.96D-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 -0.035850828 0.010139905 -0.025521724 2 1 -0.001363190 0.000559757 -0.000857156 3 6 -0.001100484 0.001018720 -0.000322294 4 1 0.003976261 -0.000829980 0.000405666 5 6 -0.001100471 -0.001018517 -0.000322230 6 1 0.003976190 0.000830021 0.000405682 7 6 -0.035848110 -0.010138614 -0.025519972 8 1 -0.001363059 -0.000559687 -0.000857080 9 6 -0.004657529 -0.000242670 -0.000053936 10 1 0.001670612 0.000092434 0.000118405 11 1 -0.001867774 0.000471093 0.002292925 12 6 -0.004657881 0.000242784 -0.000054063 13 1 0.001670637 -0.000092383 0.000118388 14 1 -0.001867853 -0.000471177 0.002292967 15 6 0.006592425 -0.000000078 -0.001734099 16 6 0.028700280 0.007973000 0.026962737 17 6 0.028702403 -0.007974486 0.026964289 18 1 0.000588454 -0.000000012 -0.000336414 19 1 -0.000312761 -0.002324606 0.000103253 20 1 -0.000312786 0.002324564 0.000103323 21 1 0.000223755 0.000000012 -0.000086465 22 8 0.007100853 0.002281905 -0.002051035 23 8 0.007100855 -0.002281984 -0.002051166 ------------------------------------------------------------------- Cartesian Forces: Max 0.035850828 RMS 0.010492209 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 = 0.000006139 at pt 19 Maximum DWI gradient std dev = 0.001655615 at pt 36 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 3.09412 # 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 0.847559 -1.303282 0.128757 2 1 0 0.837256 -2.405492 0.166844 3 6 0 0.624767 -0.670987 1.472049 4 1 0 0.369985 -1.296270 2.315314 5 6 0 0.624759 0.670965 1.472056 6 1 0 0.369970 1.296237 2.315329 7 6 0 0.847541 1.303281 0.128771 8 1 0 0.837233 2.405492 0.166877 9 6 0 2.115787 0.771276 -0.578317 10 1 0 2.129404 1.152364 -1.617026 11 1 0 3.033249 1.160148 -0.104635 12 6 0 2.115799 -0.771255 -0.578325 13 1 0 2.129420 -1.152333 -1.617037 14 1 0 3.033266 -1.160118 -0.104646 15 6 0 -2.345053 -0.000009 0.316957 16 6 0 -0.417431 0.775906 -0.811237 17 6 0 -0.417426 -0.775894 -0.811250 18 1 0 -3.389893 -0.000009 -0.022341 19 1 0 -0.381214 1.281721 -1.787076 20 1 0 -0.381202 -1.281694 -1.787095 21 1 0 -2.193705 -0.000019 1.405250 22 8 0 -1.700519 -1.156939 -0.256281 23 8 0 -1.700526 1.156935 -0.256260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102917 0.000000 3 C 1.501289 2.181106 0.000000 4 H 2.238115 2.462649 1.080273 0.000000 5 C 2.398280 3.348631 1.341952 2.155460 0.000000 6 H 3.430260 4.305478 2.155460 2.592507 1.080273 7 C 2.606563 3.708983 2.398282 3.430262 1.501290 8 H 3.708984 4.810984 3.348632 4.305478 2.181105 9 C 2.532222 3.504535 2.916721 3.961777 2.537176 10 H 3.274306 4.184517 3.889849 4.955266 3.469601 11 H 3.301545 4.196413 3.411711 4.356962 2.919945 12 C 1.546431 2.204695 2.537175 3.420037 2.916721 13 H 2.171117 2.534231 3.469601 4.310420 3.889849 14 H 2.202791 2.539119 2.919946 3.601084 3.411710 15 C 3.453507 3.991989 3.256421 3.611808 3.256415 16 C 2.608986 3.556990 2.897080 3.832657 2.512091 17 C 1.661908 2.277386 2.512097 3.265917 2.897075 18 H 4.435917 4.867333 4.336002 4.613200 4.335996 19 H 3.444203 4.347184 3.930262 4.903054 3.465104 20 H 2.276139 2.562312 3.465106 4.170643 3.930255 21 H 3.546437 4.062841 2.898007 3.013469 2.898003 22 O 2.581158 2.859760 2.937726 3.304467 3.425683 23 O 3.562814 4.394342 3.425688 4.113177 2.937719 6 7 8 9 10 6 H 0.000000 7 C 2.238115 0.000000 8 H 2.462646 1.102917 0.000000 9 C 3.420036 1.546432 2.204694 0.000000 10 H 4.310420 2.171118 2.534235 1.106495 0.000000 11 H 3.601083 2.202790 2.539111 1.103328 1.761910 12 C 3.961776 2.532224 3.504536 1.542531 2.186183 13 H 4.955266 3.274309 4.184521 2.186183 2.304697 14 H 4.356960 3.301547 4.196411 2.190072 2.907204 15 C 3.611799 3.453496 3.991979 4.614703 5.008893 16 C 3.265908 1.661894 2.277375 2.543908 2.697662 17 C 3.832651 2.608975 3.556982 2.977443 3.294510 18 H 4.613190 4.435905 4.867323 5.587174 5.859490 19 H 4.170637 2.276131 2.562306 2.820757 2.519693 20 H 4.903047 3.444191 4.347175 3.451201 3.500957 21 H 3.013462 3.546430 4.062836 4.806366 5.399204 22 O 4.113170 3.562802 4.394333 4.287880 4.674700 23 O 3.304456 2.581146 2.859749 3.849247 4.064489 11 12 13 14 15 11 H 0.000000 12 C 2.190072 0.000000 13 H 2.907205 1.106495 0.000000 14 H 2.320267 1.103328 1.761909 0.000000 15 C 5.518136 4.614709 5.008901 5.518144 0.000000 16 C 3.543179 2.977449 3.294521 4.019300 2.364443 17 C 4.019294 2.543915 2.697670 3.543190 2.364443 18 H 6.527595 5.587180 5.859499 6.527603 1.098552 19 H 3.808405 3.451211 3.500973 4.522369 3.150626 20 H 4.522360 2.820760 2.519697 3.808412 3.150629 21 H 5.562983 4.806370 5.399209 5.562989 1.098766 22 O 5.272613 3.849253 4.064494 4.736214 1.443091 23 O 4.736204 4.287887 4.674711 5.272619 1.443090 16 17 18 19 20 16 C 0.000000 17 C 1.551800 0.000000 18 H 3.171740 3.171740 0.000000 19 H 1.099737 2.277570 3.716083 0.000000 20 H 2.277571 1.099736 3.716087 2.563415 0.000000 21 H 2.944490 2.944490 1.862493 3.888306 3.888306 22 O 2.385410 1.448970 2.060873 3.167169 2.024736 23 O 1.448971 2.385412 2.060873 2.024736 3.167173 21 22 23 21 H 0.000000 22 O 2.083838 0.000000 23 O 2.083838 2.313873 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): 2.0136827 1.1307551 1.0320269 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 385.4636047982 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545845541 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 -0.029970623 0.007767517 -0.020338781 2 1 -0.001354976 0.000427131 -0.000818791 3 6 -0.000494787 0.000639128 -0.000979993 4 1 0.003708517 -0.000705339 0.000265638 5 6 -0.000494704 -0.000638889 -0.000979817 6 1 0.003708455 0.000705371 0.000265673 7 6 -0.029967846 -0.007766213 -0.020336981 8 1 -0.001354843 -0.000427056 -0.000818713 9 6 -0.005230325 -0.000193866 0.000232407 10 1 0.001530356 0.000151031 0.000197335 11 1 -0.001837363 0.000363967 0.002219390 12 6 -0.005230781 0.000193992 0.000232257 13 1 0.001530390 -0.000150981 0.000197319 14 1 -0.001837471 -0.000364059 0.002219452 15 6 0.006508126 -0.000000106 -0.001590151 16 6 0.022625042 0.005461736 0.021802983 17 6 0.022627040 -0.005463148 0.021804532 18 1 0.000586691 -0.000000017 -0.000323682 19 1 -0.000027561 -0.002005233 0.000165268 20 1 -0.000027564 0.002005167 0.000165357 21 1 0.000251432 0.000000013 -0.000083449 22 8 0.007376418 0.001983902 -0.001748537 23 8 0.007376376 -0.001984048 -0.001748716 ------------------------------------------------------------------- Cartesian Forces: Max 0.029970623 RMS 0.008570856 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 = 0.000006559 at pt 19 Maximum DWI gradient std dev = 0.002175118 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 3.35191 # 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 0.831900 -1.299505 0.118446 2 1 0 0.828004 -2.403098 0.161431 3 6 0 0.624701 -0.670677 1.471309 4 1 0 0.394518 -1.300930 2.317197 5 6 0 0.624692 0.670656 1.471317 6 1 0 0.394502 1.300897 2.317212 7 6 0 0.831884 1.299505 0.118461 8 1 0 0.827982 2.403098 0.161465 9 6 0 2.112577 0.771183 -0.578052 10 1 0 2.139396 1.153651 -1.615502 11 1 0 3.021017 1.162269 -0.089565 12 6 0 2.112588 -0.771162 -0.578059 13 1 0 2.139413 -1.153620 -1.615513 14 1 0 3.021033 -1.162240 -0.089576 15 6 0 -2.341306 -0.000009 0.316087 16 6 0 -0.406082 0.778393 -0.800149 17 6 0 -0.406077 -0.778382 -0.800161 18 1 0 -3.385857 -0.000009 -0.024512 19 1 0 -0.380672 1.269187 -1.786297 20 1 0 -0.380659 -1.269161 -1.786316 21 1 0 -2.191831 -0.000019 1.404696 22 8 0 -1.697275 -1.156160 -0.256969 23 8 0 -1.697282 1.156156 -0.256948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104437 0.000000 3 C 1.506185 2.181375 0.000000 4 H 2.241832 2.459677 1.079690 0.000000 5 C 2.398901 3.347402 1.341333 2.157695 0.000000 6 H 3.433362 4.307539 2.157695 2.601827 1.079690 7 C 2.599010 3.702854 2.398904 3.433364 1.506186 8 H 3.702855 4.806196 3.347403 4.307539 2.181374 9 C 2.532388 3.503288 2.914209 3.953207 2.534525 10 H 3.276293 4.186611 3.892413 4.953352 3.472184 11 H 3.300884 4.193346 3.396815 4.331091 2.901794 12 C 1.550621 2.204590 2.534525 3.408068 2.914209 13 H 2.176577 2.537424 3.472183 4.304947 3.892413 14 H 2.203274 2.532215 2.901794 3.565161 3.396814 15 C 3.434675 3.980362 3.252927 3.630644 3.252921 16 C 2.587291 3.545348 2.884760 3.831761 2.496730 17 C 1.627267 2.255509 2.496734 3.260664 2.884754 18 H 4.415722 4.854486 4.332649 4.633275 4.332643 19 H 3.420023 4.328997 3.922479 4.903578 3.461364 20 H 2.258172 2.557420 3.461365 4.176209 3.922472 21 H 3.533561 4.054615 2.896044 3.035495 2.896040 22 O 2.560901 2.847270 2.934997 3.320073 3.422829 23 O 3.545131 4.384108 3.422834 4.127847 2.934991 6 7 8 9 10 6 H 0.000000 7 C 2.241831 0.000000 8 H 2.459674 1.104438 0.000000 9 C 3.408068 1.550622 2.204590 0.000000 10 H 4.304948 2.176578 2.537427 1.106031 0.000000 11 H 3.565161 2.203273 2.532207 1.103100 1.762332 12 C 3.953206 2.532391 3.503289 1.542345 2.186758 13 H 4.953351 3.276297 4.186615 2.186758 2.307271 14 H 4.331089 3.300885 4.193344 2.191353 2.910170 15 C 3.630634 3.434666 3.980354 4.607743 5.013847 16 C 3.260657 1.627256 2.255501 2.528443 2.699089 17 C 3.831754 2.587282 3.545341 2.965485 3.298024 18 H 4.633265 4.415712 4.854477 5.579778 5.864350 19 H 4.176204 2.258166 2.557416 2.814987 2.528490 20 H 4.903571 3.420012 4.328989 3.440804 3.499982 21 H 3.035488 3.533556 4.054610 4.801455 5.404820 22 O 4.127841 3.545121 4.384099 4.281672 4.679838 23 O 3.320062 2.560891 2.847260 3.842699 4.070108 11 12 13 14 15 11 H 0.000000 12 C 2.191352 0.000000 13 H 2.910170 1.106031 0.000000 14 H 2.324510 1.103100 1.762332 0.000000 15 C 5.501814 4.607749 5.013855 5.501820 0.000000 16 C 3.520980 2.965492 3.298035 4.002011 2.365794 17 C 4.002005 2.528449 2.699096 3.520989 2.365795 18 H 6.511770 5.579784 5.864359 6.511778 1.098678 19 H 3.802869 3.440814 3.499998 4.512460 3.142445 20 H 4.512451 2.814990 2.528495 3.802876 3.142448 21 H 5.545946 4.801459 5.404825 5.545950 1.098823 22 O 5.259792 3.842705 4.070113 4.721280 1.442170 23 O 4.721271 4.281679 4.679849 5.259798 1.442170 16 17 18 19 20 16 C 0.000000 17 C 1.556774 0.000000 18 H 3.175937 3.175938 0.000000 19 H 1.101822 2.272806 3.707544 0.000000 20 H 2.272806 1.101822 3.707548 2.538348 0.000000 21 H 2.942136 2.942136 1.862346 3.882475 3.882476 22 O 2.388455 1.450850 2.059619 3.155090 2.021175 23 O 1.450851 2.388457 2.059619 2.021175 3.155095 21 22 23 21 H 0.000000 22 O 2.083837 0.000000 23 O 2.083837 2.312316 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): 2.0202235 1.1368435 1.0364803 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 385.9545575561 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106513825553 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 -0.022828359 0.004910025 -0.014432741 2 1 -0.001267512 0.000256359 -0.000714441 3 6 0.000222961 0.000325209 -0.001372292 4 1 0.003304273 -0.000532828 0.000138867 5 6 0.000223128 -0.000324936 -0.001372011 6 1 0.003304225 0.000532850 0.000138921 7 6 -0.022825850 -0.004908846 -0.014431127 8 1 -0.001267386 -0.000256288 -0.000714367 9 6 -0.005530764 -0.000098320 0.000655287 10 1 0.001309204 0.000197351 0.000278969 11 1 -0.001702453 0.000219423 0.002025759 12 6 -0.005531316 0.000098456 0.000655120 13 1 0.001309241 -0.000197305 0.000278957 14 1 -0.001702587 -0.000219517 0.002025835 15 6 0.006166216 -0.000000134 -0.001361388 16 6 0.015613789 0.002950257 0.015529183 17 6 0.015615365 -0.002951440 0.015530500 18 1 0.000560076 -0.000000021 -0.000291398 19 1 0.000152921 -0.001616560 0.000130676 20 1 0.000152928 0.001616479 0.000130766 21 1 0.000279289 0.000000013 -0.000076234 22 8 0.007221343 0.001540755 -0.001376305 23 8 0.007221266 -0.001540981 -0.001376536 ------------------------------------------------------------------- Cartesian Forces: Max 0.022828359 RMS 0.006328592 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 = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003329821 at pt 73 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.60958 # 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 0.816183 -1.296691 0.109013 2 1 0 0.816329 -2.401519 0.155233 3 6 0 0.625278 -0.670469 1.470066 4 1 0 0.424113 -1.305665 2.318996 5 6 0 0.625269 0.670448 1.470074 6 1 0 0.424097 1.305632 2.319011 7 6 0 0.816169 1.296692 0.109029 8 1 0 0.816309 2.401520 0.155268 9 6 0 2.107960 0.771152 -0.577244 10 1 0 2.150771 1.155837 -1.612671 11 1 0 3.005984 1.163678 -0.070979 12 6 0 2.107971 -0.771131 -0.577251 13 1 0 2.150787 -1.155806 -1.612682 14 1 0 3.005999 -1.163649 -0.070989 15 6 0 -2.336467 -0.000009 0.315105 16 6 0 -0.396150 0.779915 -0.790165 17 6 0 -0.396144 -0.779905 -0.790177 18 1 0 -3.380622 -0.000009 -0.027090 19 1 0 -0.378732 1.255831 -1.785963 20 1 0 -0.378719 -1.255806 -1.785981 21 1 0 -2.188912 -0.000018 1.404022 22 8 0 -1.692999 -1.155403 -0.257679 23 8 0 -1.693006 1.155399 -0.257658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105795 0.000000 3 C 1.510320 2.182160 0.000000 4 H 2.244509 2.456949 1.079177 0.000000 5 C 2.399703 3.346983 1.340917 2.160129 0.000000 6 H 3.436555 4.310308 2.160129 2.611297 1.079177 7 C 2.593383 3.698500 2.399705 3.436557 1.510320 8 H 3.698500 4.803040 3.346984 4.310308 2.182160 9 C 2.532906 3.502953 2.910000 3.941664 2.529827 10 H 3.280277 4.190585 3.894328 4.949580 3.473625 11 H 3.298642 4.190035 3.377377 4.298336 2.878528 12 C 1.554313 2.205230 2.529826 3.392543 2.909999 13 H 2.182945 2.541280 3.473625 4.296737 3.894328 14 H 2.201226 2.525501 2.878526 3.521126 3.377375 15 C 3.415122 3.966477 3.248905 3.652550 3.248900 16 C 2.567210 3.533470 2.873251 3.832670 2.482733 17 C 1.595414 2.234620 2.482735 3.258251 2.873246 18 H 4.394665 4.838894 4.328767 4.656701 4.328762 19 H 3.396193 4.309597 3.914127 4.904743 3.457234 20 H 2.240639 2.551296 3.457235 4.183044 3.914121 21 H 3.519802 4.044522 2.893705 3.061012 2.893701 22 O 2.539767 2.831966 2.931666 3.338262 3.419536 23 O 3.527495 4.372517 3.419541 4.144656 2.931661 6 7 8 9 10 6 H 0.000000 7 C 2.244509 0.000000 8 H 2.456946 1.105795 0.000000 9 C 3.392544 1.554313 2.205229 0.000000 10 H 4.296738 2.182946 2.541283 1.105407 0.000000 11 H 3.521128 2.201224 2.525494 1.103099 1.763028 12 C 3.941663 2.532909 3.502955 1.542283 2.187952 13 H 4.949580 3.280281 4.190590 2.187952 2.311643 14 H 4.298333 3.298643 4.190032 2.192311 2.913455 15 C 3.652541 3.415115 3.966470 4.598251 5.018725 16 C 3.258245 1.595408 2.234615 2.513162 2.702709 17 C 3.832663 2.567202 3.533464 2.953245 3.303084 18 H 4.656692 4.394658 4.838887 5.569731 5.869102 19 H 4.183040 2.240636 2.551294 2.807054 2.537402 20 H 4.904736 3.396184 4.309591 3.428291 3.499197 21 H 3.061004 3.519797 4.044518 4.794083 5.410109 22 O 4.144649 3.527487 4.372510 4.273292 4.685338 23 O 3.338251 2.539760 2.831958 3.833683 4.075620 11 12 13 14 15 11 H 0.000000 12 C 2.192310 0.000000 13 H 2.913454 1.105407 0.000000 14 H 2.327327 1.103099 1.763028 0.000000 15 C 5.481333 4.598256 5.018733 5.481339 0.000000 16 C 3.498431 2.953252 3.303095 3.983626 2.365319 17 C 3.983620 2.513166 2.702716 3.498438 2.365320 18 H 6.491906 5.569736 5.869111 6.491912 1.098798 19 H 3.795519 3.428301 3.499212 4.500158 3.134381 20 H 4.500150 2.807056 2.537407 3.795524 3.134384 21 H 5.524198 4.794086 5.410114 5.524201 1.098869 22 O 5.243418 3.833687 4.075625 4.702712 1.441203 23 O 4.702704 4.273298 4.685349 5.243422 1.441203 16 17 18 19 20 16 C 0.000000 17 C 1.559820 0.000000 18 H 3.177678 3.177680 0.000000 19 H 1.103817 2.266300 3.698935 0.000000 20 H 2.266299 1.103817 3.698939 2.511638 0.000000 21 H 2.938834 2.938834 1.862325 3.876843 3.876844 22 O 2.389730 1.451339 2.058198 3.142769 2.018197 23 O 1.451340 2.389734 2.058198 2.018197 3.142774 21 22 23 21 H 0.000000 22 O 2.083769 0.000000 23 O 2.083768 2.310801 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): 2.0265182 1.1437350 1.0414981 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 386.4949476230 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110045050865 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=5.10D-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 -0.014835753 0.001832890 -0.008210685 2 1 -0.001076847 0.000066908 -0.000531507 3 6 0.001073832 0.000060887 -0.001397551 4 1 0.002708002 -0.000295281 0.000029287 5 6 0.001074079 -0.000060591 -0.001397207 6 1 0.002707980 0.000295294 0.000029353 7 6 -0.014833918 -0.001832018 -0.008209536 8 1 -0.001076742 -0.000066854 -0.000531448 9 6 -0.005370013 0.000053741 0.001241786 10 1 0.000983936 0.000213497 0.000354899 11 1 -0.001419124 0.000040465 0.001659193 12 6 -0.005370612 -0.000053605 0.001241615 13 1 0.000983964 -0.000213457 0.000354892 14 1 -0.001419269 -0.000040550 0.001659268 15 6 0.005418512 -0.000000154 -0.001003576 16 6 0.008241801 0.000750002 0.008405449 17 6 0.008242630 -0.000750769 0.008406257 18 1 0.000492099 -0.000000024 -0.000224246 19 1 0.000209693 -0.001136077 0.000015992 20 1 0.000209695 0.001135998 0.000016060 21 1 0.000304084 0.000000011 -0.000061683 22 8 0.006376027 0.000908142 -0.000923168 23 8 0.006375943 -0.000908456 -0.000923445 ------------------------------------------------------------------- Cartesian Forces: Max 0.014835753 RMS 0.003946402 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 = 0.000005908 at pt 28 Maximum DWI gradient std dev = 0.006055178 at pt 73 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 = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86678 # 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 0.800884 -1.295995 0.101467 2 1 0 0.801003 -2.401763 0.148595 3 6 0 0.627530 -0.670404 1.468241 4 1 0 0.461487 -1.309694 2.321275 5 6 0 0.627522 0.670384 1.468249 6 1 0 0.461471 1.309661 2.321291 7 6 0 0.800872 1.295997 0.101485 8 1 0 0.800984 2.401764 0.148631 9 6 0 2.100952 0.771330 -0.574950 10 1 0 2.163377 1.159369 -1.607256 11 1 0 2.987522 1.163164 -0.047609 12 6 0 2.100961 -0.771309 -0.574957 13 1 0 2.163394 -1.159337 -1.607267 14 1 0 2.987535 -1.163137 -0.047618 15 6 0 -2.329819 -0.000009 0.314095 16 6 0 -0.389191 0.780048 -0.783447 17 6 0 -0.389184 -0.780038 -0.783458 18 1 0 -3.373530 -0.000010 -0.029775 19 1 0 -0.375739 1.242335 -1.787580 20 1 0 -0.375727 -1.242311 -1.787597 21 1 0 -2.183676 -0.000018 1.403235 22 8 0 -1.687265 -1.154906 -0.258360 23 8 0 -1.687272 1.154902 -0.258339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106772 0.000000 3 C 1.513105 2.183841 0.000000 4 H 2.245645 2.455284 1.078855 0.000000 5 C 2.400999 3.348084 1.340788 2.162390 0.000000 6 H 3.439805 4.313995 2.162389 2.619355 1.078855 7 C 2.591992 3.698060 2.401001 3.439807 1.513105 8 H 3.698060 4.803527 3.348085 4.313996 2.183840 9 C 2.534078 3.504555 2.902447 3.925127 2.521081 10 H 3.287086 4.197706 3.894301 4.942272 3.472275 11 H 3.294096 4.186653 3.351020 4.255289 2.847852 12 C 1.556614 2.207216 2.521080 3.371334 2.902447 13 H 2.189722 2.546132 3.472274 4.283986 3.894302 14 H 2.195750 2.520637 2.847848 3.466129 3.351017 15 C 3.395010 3.949413 3.244595 3.679054 3.244590 16 C 2.551334 3.522667 2.864897 3.837965 2.473028 17 C 1.570212 2.217038 2.473029 3.262444 2.864891 18 H 4.372932 4.819436 4.324576 4.685090 4.324571 19 H 3.375805 4.291031 3.907107 4.908817 3.454574 20 H 2.226176 2.545165 3.454574 4.193840 3.907102 21 H 3.504533 4.031229 2.890764 3.091106 2.890760 22 O 2.517989 2.812782 2.928167 3.360894 3.416299 23 O 3.511022 4.359699 3.416303 4.164830 2.928162 6 7 8 9 10 6 H 0.000000 7 C 2.245644 0.000000 8 H 2.455282 1.106772 0.000000 9 C 3.371336 1.556614 2.207215 0.000000 10 H 4.283988 2.189722 2.546134 1.104594 0.000000 11 H 3.466133 2.195749 2.520632 1.103462 1.764008 12 C 3.925126 2.534079 3.504556 1.542639 2.190217 13 H 4.942273 3.287090 4.197711 2.190217 2.318705 14 H 4.255286 3.294096 4.186650 2.192321 2.916460 15 C 3.679045 3.395005 3.949408 4.584441 5.022406 16 C 3.262440 1.570209 2.217036 2.498872 2.708902 17 C 3.837958 2.551329 3.522663 2.941258 3.309912 18 H 4.685081 4.372927 4.819431 5.555370 5.872814 19 H 4.193838 2.226176 2.545165 2.797555 2.546864 20 H 4.908811 3.375799 4.291026 3.414557 3.499662 21 H 3.091098 3.504530 4.031226 4.781864 5.413326 22 O 4.164824 3.511016 4.359693 4.261596 4.690718 23 O 3.360884 2.517983 2.812776 3.820734 4.080085 11 12 13 14 15 11 H 0.000000 12 C 2.192321 0.000000 13 H 2.916458 1.104594 0.000000 14 H 2.326301 1.103462 1.764008 0.000000 15 C 5.455081 4.584445 5.022414 5.455085 0.000000 16 C 3.477129 2.941264 3.309922 3.964806 2.362017 17 C 3.964802 2.498875 2.708909 3.477133 2.362018 18 H 6.466550 5.555374 5.872823 6.466554 1.098899 19 H 3.787518 3.414566 3.499677 4.486131 3.127120 20 H 4.486124 2.797557 2.546869 3.787522 3.127123 21 H 5.495382 4.781867 5.413332 5.495383 1.098901 22 O 5.222211 3.820738 4.080091 4.679554 1.440267 23 O 4.679548 4.261601 4.690729 5.222214 1.440266 16 17 18 19 20 16 C 0.000000 17 C 1.560086 0.000000 18 H 3.175341 3.175343 0.000000 19 H 1.105519 2.257971 3.690535 0.000000 20 H 2.257971 1.105519 3.690539 2.484645 0.000000 21 H 2.934324 2.934324 1.862598 3.872128 3.872129 22 O 2.388463 1.449574 2.056582 3.131354 2.016516 23 O 1.449574 2.388467 2.056582 2.016516 3.131359 21 22 23 21 H 0.000000 22 O 2.083528 0.000000 23 O 2.083527 2.309808 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): 2.0313796 1.1516171 1.0471716 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 387.0632804975 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112168782004 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 -0.007453729 -0.000587854 -0.002942630 2 1 -0.000766383 -0.000076512 -0.000277448 3 6 0.001929727 -0.000132970 -0.000935651 4 1 0.001869450 -0.000003694 -0.000070102 5 6 0.001930032 0.000133258 -0.000935338 6 1 0.001869466 0.000003706 -0.000070045 7 6 -0.007452805 0.000588295 -0.002942091 8 1 -0.000766315 0.000076540 -0.000277416 9 6 -0.004394989 0.000227823 0.001888373 10 1 0.000550888 0.000162092 0.000394514 11 1 -0.000954581 -0.000121796 0.001075696 12 6 -0.004395516 -0.000227717 0.001888233 13 1 0.000550890 -0.000162062 0.000394512 14 1 -0.000954702 0.000121737 0.001075740 15 6 0.004068998 -0.000000145 -0.000470490 16 6 0.002231587 -0.000414504 0.001723027 17 6 0.002231611 0.000414243 0.001723198 18 1 0.000358165 -0.000000020 -0.000097418 19 1 0.000134603 -0.000566183 -0.000119084 20 1 0.000134583 0.000566139 -0.000119064 21 1 0.000313289 0.000000004 -0.000034989 22 8 0.004482887 0.000129033 -0.000435615 23 8 0.004482844 -0.000129414 -0.000435912 ------------------------------------------------------------------- Cartesian Forces: Max 0.007453729 RMS 0.001986405 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 = 0.000003540 at pt 33 Maximum DWI gradient std dev = 0.012526252 at pt 49 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 = 0.25524 NET REACTION COORDINATE UP TO THIS POINT = 4.12202 # 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 0.787482 -1.298479 0.097332 2 1 0 0.782603 -2.404623 0.143637 3 6 0 0.633410 -0.670504 1.466348 4 1 0 0.504200 -1.310878 2.324776 5 6 0 0.633403 0.670484 1.466356 6 1 0 0.504185 1.310845 2.324794 7 6 0 0.787471 1.298481 0.097350 8 1 0 0.782585 2.404625 0.143674 9 6 0 2.091530 0.771934 -0.569388 10 1 0 2.173923 1.163333 -1.598115 11 1 0 2.968687 1.159691 -0.022468 12 6 0 2.091539 -0.771912 -0.569396 13 1 0 2.173940 -1.163300 -1.598127 14 1 0 2.968697 -1.159666 -0.022477 15 6 0 -2.321361 -0.000009 0.313745 16 6 0 -0.387123 0.779250 -0.784298 17 6 0 -0.387116 -0.779241 -0.784309 18 1 0 -3.365200 -0.000010 -0.029887 19 1 0 -0.373665 1.233353 -1.793088 20 1 0 -0.373653 -1.233330 -1.793105 21 1 0 -2.173924 -0.000018 1.402751 22 8 0 -1.680988 -1.155254 -0.258942 23 8 0 -1.680995 1.155249 -0.258922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107124 0.000000 3 C 1.514033 2.186090 0.000000 4 H 2.245420 2.455841 1.078737 0.000000 5 C 2.403078 3.350840 1.340988 2.163186 0.000000 6 H 3.442443 4.317368 2.163186 2.621723 1.078737 7 C 2.596960 3.703397 2.403080 3.442445 1.514033 8 H 3.703397 4.809247 3.350841 4.317368 2.186090 9 C 2.536073 3.508876 2.889803 3.903064 2.506129 10 H 3.295038 4.207111 3.889354 4.929379 3.465125 11 H 3.288557 4.184601 3.319594 4.205587 2.812379 12 C 1.556394 2.210763 2.506128 3.344602 2.889802 13 H 2.194338 2.551557 3.465124 4.266026 3.889354 14 H 2.188909 2.521214 2.812374 3.406789 3.319590 15 C 3.376057 3.930101 3.241717 3.707617 3.241713 16 C 2.544391 3.516585 2.865079 3.850901 2.473610 17 C 1.557748 2.207078 2.473611 3.277727 2.865075 18 H 4.352812 4.797556 4.321708 4.715408 4.321705 19 H 3.366322 4.280506 3.906762 4.919407 3.457598 20 H 2.219511 2.541619 3.457598 4.211127 3.906758 21 H 3.487125 4.013545 2.886991 3.121030 2.886988 22 O 2.498157 2.791464 2.927122 3.387457 3.415608 23 O 3.498725 4.347880 3.415611 4.187166 2.927118 6 7 8 9 10 6 H 0.000000 7 C 2.245420 0.000000 8 H 2.455839 1.107124 0.000000 9 C 3.344604 1.556394 2.210763 0.000000 10 H 4.266029 2.194338 2.551560 1.103749 0.000000 11 H 3.406796 2.188909 2.521211 1.104029 1.764745 12 C 3.903063 2.536074 3.508876 1.543846 2.193222 13 H 4.929379 3.295042 4.207116 2.193222 2.326632 14 H 4.205582 3.288555 4.184598 2.190801 2.917297 15 C 3.707610 3.376054 3.930098 4.566118 5.021569 16 C 3.277724 1.557747 2.207078 2.487963 2.714549 17 C 3.850896 2.544387 3.516582 2.931897 3.315840 18 H 4.715401 4.352809 4.797553 5.537406 5.873210 19 H 4.211125 2.219512 2.541621 2.790616 2.555997 20 H 4.919402 3.366318 4.280504 3.405245 3.503164 21 H 3.121024 3.487124 4.013543 4.762283 5.409470 22 O 4.187161 3.498721 4.347876 4.247626 4.693567 23 O 3.387449 2.498153 2.791460 3.804638 4.080919 11 12 13 14 15 11 H 0.000000 12 C 2.190801 0.000000 13 H 2.917295 1.103749 0.000000 14 H 2.319357 1.104029 1.764745 0.000000 15 C 5.426099 4.566120 5.021576 5.426100 0.000000 16 C 3.462164 2.931902 3.315849 3.949847 2.356740 17 C 3.949845 2.487965 2.714555 3.462166 2.356741 18 H 6.439184 5.537409 5.873218 6.439186 1.098946 19 H 3.783099 3.405252 3.503176 4.475823 3.123051 20 H 4.475817 2.790617 2.556003 3.783102 3.123053 21 H 5.461009 4.762285 5.409474 5.461008 1.098942 22 O 5.199458 3.804641 4.080925 4.655696 1.439666 23 O 4.655693 4.247629 4.693577 5.199459 1.439666 16 17 18 19 20 16 C 0.000000 17 C 1.558491 0.000000 18 H 3.169437 3.169438 0.000000 19 H 1.106367 2.251300 3.685017 0.000000 20 H 2.251299 1.106367 3.685020 2.466683 0.000000 21 H 2.929693 2.929693 1.863221 3.869823 3.869823 22 O 2.385873 1.446202 2.055146 3.125403 2.017146 23 O 1.446203 2.385876 2.055146 2.017146 3.125407 21 22 23 21 H 0.000000 22 O 2.082974 0.000000 23 O 2.082973 2.310503 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): 2.0322284 1.1593871 1.0526290 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 387.5236732257 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113279218338 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 -0.003201092 -0.000957541 -0.000591730 2 1 -0.000421606 -0.000071528 -0.000071212 3 6 0.002084263 -0.000168547 -0.000247490 4 1 0.000987643 0.000160053 -0.000141279 5 6 0.002084540 0.000168769 -0.000247315 6 1 0.000987687 -0.000160042 -0.000141259 7 6 -0.003200733 0.000957700 -0.000591547 8 1 -0.000421576 0.000071538 -0.000071203 9 6 -0.002522106 0.000249259 0.001959837 10 1 0.000177143 0.000044295 0.000315802 11 1 -0.000451618 -0.000117316 0.000481348 12 6 -0.002522427 -0.000249208 0.001959730 13 1 0.000177117 -0.000044277 0.000315797 14 1 -0.000451674 0.000117285 0.000481343 15 6 0.002371691 -0.000000101 0.000123394 16 6 -0.000044850 -0.000202453 -0.001410900 17 6 -0.000045057 0.000202457 -0.001411020 18 1 0.000180268 -0.000000010 0.000068583 19 1 0.000016726 -0.000113679 -0.000151205 20 1 0.000016696 0.000113683 -0.000151216 21 1 0.000284718 0.000000000 -0.000000518 22 8 0.001957122 -0.000288955 -0.000238849 23 8 0.001957123 0.000288618 -0.000239091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201092 RMS 0.001034526 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 = 0.000000571 at pt 24 Maximum DWI gradient std dev = 0.022131588 at pt 36 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 = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37520 # 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 0.776137 -1.301492 0.095356 2 1 0 0.764627 -2.407624 0.141332 3 6 0 0.642671 -0.670613 1.465390 4 1 0 0.544227 -1.309911 2.328503 5 6 0 0.642665 0.670595 1.465399 6 1 0 0.544214 1.309879 2.328521 7 6 0 0.776127 1.301495 0.095375 8 1 0 0.764610 2.407626 0.141368 9 6 0 2.083015 0.772727 -0.560701 10 1 0 2.180166 1.165011 -1.587184 11 1 0 2.954197 1.156701 -0.001102 12 6 0 2.083022 -0.772705 -0.560709 13 1 0 2.180181 -1.164977 -1.587196 14 1 0 2.954206 -1.156677 -0.001112 15 6 0 -2.312344 -0.000010 0.315883 16 6 0 -0.388251 0.778976 -0.791564 17 6 0 -0.388245 -0.778966 -0.791575 18 1 0 -3.358423 -0.000011 -0.020834 19 1 0 -0.374128 1.231823 -1.800927 20 1 0 -0.374118 -1.231799 -1.800945 21 1 0 -2.156799 -0.000018 1.403867 22 8 0 -1.677166 -1.156012 -0.260561 23 8 0 -1.677173 1.156006 -0.260541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107147 0.000000 3 C 1.514204 2.187512 0.000000 4 H 2.245172 2.457085 1.078590 0.000000 5 C 2.404986 3.353127 1.341208 2.162647 0.000000 6 H 3.443846 4.318820 2.162646 2.619790 1.078590 7 C 2.602986 3.709421 2.404987 3.443846 1.514204 8 H 3.709421 4.815250 3.353127 4.318820 2.187512 9 C 2.537858 3.513634 2.874520 3.879787 2.487995 10 H 3.299375 4.213697 3.879641 4.912651 3.453494 11 H 3.285721 4.185560 3.291326 4.161633 2.780307 12 C 1.554988 2.214495 2.487994 3.317232 2.874519 13 H 2.195668 2.556516 3.453493 4.246181 3.879642 14 H 2.185009 2.525750 2.780302 3.355381 3.291321 15 C 3.358750 3.910860 3.240862 3.731819 3.240861 16 C 2.543771 3.514803 2.873665 3.868821 2.483630 17 C 1.554176 2.202715 2.483630 3.299438 2.873663 18 H 4.336120 4.777284 4.320570 4.739820 4.320568 19 H 3.366999 4.279569 3.914329 4.935178 3.466660 20 H 2.218986 2.540029 3.466660 4.231051 3.914327 21 H 3.465277 3.990650 2.879325 3.141068 2.879324 22 O 2.483251 2.773157 2.931921 3.414897 3.420095 23 O 3.490657 4.338589 3.420096 4.209337 2.931919 6 7 8 9 10 6 H 0.000000 7 C 2.245172 0.000000 8 H 2.457084 1.107147 0.000000 9 C 3.317234 1.554988 2.214495 0.000000 10 H 4.246183 2.195668 2.556518 1.103174 0.000000 11 H 3.355387 2.185009 2.525748 1.104330 1.764893 12 C 3.879786 2.537858 3.513635 1.545431 2.194956 13 H 4.912652 3.299378 4.213700 2.194956 2.329989 14 H 4.161628 3.285718 4.185557 2.189683 2.916333 15 C 3.731816 3.358748 3.910859 4.548044 5.016132 16 C 3.299436 1.554175 2.202715 2.482034 2.716395 17 C 3.868818 2.543769 3.514802 2.927145 3.317948 18 H 4.739816 4.336119 4.777283 5.522484 5.872537 19 H 4.231051 2.218987 2.540029 2.790427 2.564092 20 H 4.935175 3.366997 4.279568 3.404972 3.509239 21 H 3.141065 3.465277 3.990650 4.736316 5.395641 22 O 4.209335 3.490656 4.338587 4.236636 4.693196 23 O 3.414892 2.483249 2.773156 3.791572 4.079109 11 12 13 14 15 11 H 0.000000 12 C 2.189683 0.000000 13 H 2.916331 1.103174 0.000000 14 H 2.313378 1.104330 1.764893 0.000000 15 C 5.401381 4.548045 5.016138 5.401380 0.000000 16 C 3.455353 2.927148 3.317955 3.942535 2.352741 17 C 3.942534 2.482035 2.716400 3.455354 2.352742 18 H 6.417752 5.522486 5.872544 6.417753 1.098936 19 H 3.784543 3.404976 3.509249 4.474603 3.123296 20 H 4.474600 2.790428 2.564097 3.784545 3.123297 21 H 5.425331 4.736316 5.395645 5.425329 1.099047 22 O 5.183193 3.791574 4.079113 4.638633 1.439472 23 O 4.638631 4.236638 4.693203 5.183192 1.439472 16 17 18 19 20 16 C 0.000000 17 C 1.557942 0.000000 18 H 3.165875 3.165876 0.000000 19 H 1.106384 2.249948 3.686755 0.000000 20 H 2.249948 1.106384 3.686757 2.463622 0.000000 21 H 2.924810 2.924809 1.863779 3.868598 3.868599 22 O 2.384837 1.444112 2.054370 3.126083 2.019025 23 O 1.444112 2.384838 2.054370 2.019025 3.126085 21 22 23 21 H 0.000000 22 O 2.082472 0.000000 23 O 2.082472 2.312019 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): 2.0299635 1.1649142 1.0565717 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 387.7798988444 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113820710604 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-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 -0.001183805 -0.000245695 -0.000121943 2 1 -0.000163277 -0.000002483 -0.000011354 3 6 0.001126484 -0.000106723 0.000068405 4 1 0.000395838 0.000115884 -0.000148374 5 6 0.001126670 0.000106853 0.000068478 6 1 0.000395877 -0.000115887 -0.000148383 7 6 -0.001183668 0.000245765 -0.000121881 8 1 -0.000163264 0.000002488 -0.000011355 9 6 -0.000757581 0.000108411 0.001072488 10 1 0.000053487 -0.000008432 0.000153707 11 1 -0.000149482 -0.000027599 0.000168918 12 6 -0.000757729 -0.000108400 0.001072389 13 1 0.000053463 0.000008440 0.000153689 14 1 -0.000149494 0.000027578 0.000168902 15 6 0.001096082 -0.000000057 0.000535362 16 6 -0.000225426 -0.000018451 -0.000966534 17 6 -0.000225509 0.000018477 -0.000966604 18 1 0.000065588 -0.000000006 0.000173642 19 1 -0.000011413 0.000005744 -0.000072701 20 1 -0.000011428 -0.000005737 -0.000072707 21 1 0.000228263 0.000000000 0.000009990 22 8 0.000220173 -0.000045165 -0.000502003 23 8 0.000220152 0.000044995 -0.000502130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183805 RMS 0.000446422 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032185769 at pt 49 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 = 0.25506 NET REACTION COORDINATE UP TO THIS POINT = 4.63025 # 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 0.768286 -1.302389 0.094301 2 1 0 0.752167 -2.408471 0.140012 3 6 0 0.650822 -0.670661 1.465553 4 1 0 0.574000 -1.309547 2.330898 5 6 0 0.650818 0.670643 1.465563 6 1 0 0.573991 1.309517 2.330917 7 6 0 0.768278 1.302393 0.094321 8 1 0 0.752151 2.408474 0.140048 9 6 0 2.079116 0.773210 -0.552209 10 1 0 2.186345 1.165357 -1.577380 11 1 0 2.945520 1.155905 0.015889 12 6 0 2.079122 -0.773188 -0.552219 13 1 0 2.186356 -1.165321 -1.577394 14 1 0 2.945527 -1.155884 0.015877 15 6 0 -2.300880 -0.000010 0.326062 16 6 0 -0.390345 0.778989 -0.798057 17 6 0 -0.390340 -0.778979 -0.798069 18 1 0 -3.354853 -0.000011 0.014796 19 1 0 -0.374240 1.232730 -1.806867 20 1 0 -0.374231 -1.232705 -1.806886 21 1 0 -2.118181 -0.000018 1.410162 22 8 0 -1.679451 -1.154948 -0.267912 23 8 0 -1.679458 1.154941 -0.267893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107144 0.000000 3 C 1.514335 2.187993 0.000000 4 H 2.245030 2.457510 1.078378 0.000000 5 C 2.405621 3.353849 1.341304 2.162374 0.000000 6 H 3.444162 4.319172 2.162374 2.619064 1.078378 7 C 2.604781 3.711180 2.405622 3.444162 1.514335 8 H 3.711180 4.816945 3.353849 4.319172 2.187993 9 C 2.538574 3.516114 2.862892 3.862066 2.474259 10 H 3.300785 4.216462 3.871464 4.898923 3.444138 11 H 3.284768 4.187001 3.271621 4.130596 2.757297 12 C 1.554455 2.216787 2.474259 3.296276 2.862891 13 H 2.196424 2.559650 3.444138 4.230277 3.871464 14 H 2.183573 2.528876 2.757295 3.317692 3.271618 15 C 3.342108 3.893121 3.234309 3.741549 3.234310 16 C 2.543789 3.513575 2.882611 3.883594 2.493940 17 C 1.553286 2.200127 2.493940 3.316909 2.882611 18 H 4.324672 4.762769 4.312761 4.745008 4.312761 19 H 3.368477 4.279892 3.922038 4.948073 3.474980 20 H 2.219169 2.538032 3.474980 4.245739 3.922038 21 H 3.429191 3.956364 2.849598 3.132165 2.849598 22 O 2.478781 2.765951 2.944420 3.443218 3.430433 23 O 3.487278 4.333254 3.430433 4.231488 2.944419 6 7 8 9 10 6 H 0.000000 7 C 2.245030 0.000000 8 H 2.457510 1.107144 0.000000 9 C 3.296277 1.554455 2.216787 0.000000 10 H 4.230278 2.196424 2.559650 1.102839 0.000000 11 H 3.317694 2.183573 2.528876 1.104467 1.764920 12 C 3.862065 2.538574 3.516114 1.546398 2.195543 13 H 4.898923 3.300786 4.216464 2.195543 2.330679 14 H 4.130592 3.284767 4.186999 2.189701 2.915987 15 C 3.741549 3.342108 3.893121 4.533607 5.011623 16 C 3.316909 1.553286 2.200127 2.481675 2.719551 17 C 3.883594 2.543789 3.513574 2.927106 3.320704 18 H 4.745008 4.324672 4.762769 5.517915 5.882005 19 H 4.245738 2.219169 2.538032 2.793614 2.571731 20 H 4.948073 3.368476 4.279892 3.408345 3.515669 21 H 3.132166 3.429191 3.956366 4.697454 5.367723 22 O 4.231489 3.487278 4.333254 4.233845 4.694987 23 O 3.443217 2.478780 2.765951 3.788593 4.081581 11 12 13 14 15 11 H 0.000000 12 C 2.189701 0.000000 13 H 2.915986 1.102838 0.000000 14 H 2.311788 1.104467 1.764920 0.000000 15 C 5.381176 4.533607 5.011625 5.381175 0.000000 16 C 3.454355 2.927107 3.320708 3.941353 2.349601 17 C 3.941353 2.481676 2.719554 3.454356 2.349601 18 H 6.405532 5.517915 5.882008 6.405532 1.098975 19 H 3.788027 3.408348 3.515674 4.477580 3.127456 20 H 4.477579 2.793615 2.571733 3.788028 3.127456 21 H 5.377845 4.697454 5.367724 5.377843 1.099387 22 O 5.177928 3.788593 4.081583 4.633677 1.439743 23 O 4.633676 4.233845 4.694990 5.177927 1.439743 16 17 18 19 20 16 C 0.000000 17 C 1.557968 0.000000 18 H 3.171100 3.171101 0.000000 19 H 1.106272 2.250535 3.704344 0.000000 20 H 2.250535 1.106272 3.704345 2.465436 0.000000 21 H 2.910068 2.910068 1.864512 3.861382 3.861382 22 O 2.383896 1.443685 2.054453 3.126175 2.019427 23 O 1.443685 2.383896 2.054453 2.019427 3.126175 21 22 23 21 H 0.000000 22 O 2.083813 0.000000 23 O 2.083813 2.309889 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): 2.0281871 1.1668963 1.0586584 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 387.8799545487 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.chk" B after Tr= 0.000820 0.000000 0.001004 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008320359 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 -0.000133031 0.000002055 0.000036410 2 1 -0.000016073 0.000010173 0.000003694 3 6 0.000105055 -0.000051841 0.000076858 4 1 0.000051850 0.000052804 -0.000091418 5 6 0.000105058 0.000051878 0.000076871 6 1 0.000051856 -0.000052813 -0.000091436 7 6 -0.000133013 -0.000002041 0.000036409 8 1 -0.000016070 -0.000010173 0.000003693 9 6 -0.000029478 0.000020856 0.000180476 10 1 0.000009982 -0.000005641 0.000041941 11 1 -0.000026927 -0.000005097 0.000016121 12 6 -0.000029517 -0.000020856 0.000180428 13 1 0.000009974 0.000005642 0.000041923 14 1 -0.000026920 0.000005087 0.000016115 15 6 0.000458740 -0.000000008 0.000508376 16 6 -0.000049371 0.000006760 -0.000128693 17 6 -0.000049377 -0.000006754 -0.000128700 18 1 0.000188360 -0.000000001 0.000187740 19 1 0.000007269 0.000000490 -0.000007746 20 1 0.000007268 -0.000000490 -0.000007747 21 1 0.000121758 0.000000002 -0.000159477 22 8 -0.000303692 0.000196841 -0.000395909 23 8 -0.000303701 -0.000196873 -0.000395930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508376 RMS 0.000141059 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 = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.087914495 at pt 39 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 = 0.24031 NET REACTION COORDINATE UP TO THIS POINT = 4.87056 # 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 0.765493 -1.302374 0.094214 2 1 0 0.748751 -2.408438 0.139956 3 6 0 0.649291 -0.670686 1.465603 4 1 0 0.575842 -1.309583 2.330995 5 6 0 0.649286 0.670669 1.465613 6 1 0 0.575833 1.309552 2.331014 7 6 0 0.765484 1.302377 0.094233 8 1 0 0.748735 2.408441 0.139992 9 6 0 2.078421 0.773286 -0.548239 10 1 0 2.189112 1.165411 -1.572955 11 1 0 2.942914 1.155899 0.022789 12 6 0 2.078426 -0.773264 -0.548250 13 1 0 2.189121 -1.165374 -1.572972 14 1 0 2.942922 -1.155880 0.022773 15 6 0 -2.285117 -0.000011 0.342875 16 6 0 -0.390647 0.779322 -0.801579 17 6 0 -0.390642 -0.779312 -0.801591 18 1 0 -3.349302 -0.000012 0.068829 19 1 0 -0.372208 1.233568 -1.809956 20 1 0 -0.372199 -1.233543 -1.809975 21 1 0 -2.064029 -0.000018 1.420135 22 8 0 -1.683290 -1.152338 -0.277063 23 8 0 -1.683298 1.152331 -0.277045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.514344 2.187924 0.000000 4 H 2.244818 2.457241 1.078187 0.000000 5 C 2.405646 3.353827 1.341355 2.162332 0.000000 6 H 3.444039 4.319038 2.162332 2.619135 1.078187 7 C 2.604751 3.711135 2.405646 3.444039 1.514344 8 H 3.711135 4.816879 3.353827 4.319038 2.187924 9 C 2.538679 3.516390 2.860599 3.858247 2.471548 10 H 3.300925 4.216764 3.869772 4.895821 3.442198 11 H 3.284718 4.187192 3.267849 4.124251 2.752802 12 C 1.554513 2.217082 2.471548 3.291724 2.860599 13 H 2.196587 2.560077 3.442198 4.226633 3.869772 14 H 2.183521 2.529233 2.752801 3.309771 3.267848 15 C 3.326290 3.878925 3.212643 3.721920 3.212643 16 C 2.544123 3.513763 2.885153 3.887241 2.496683 17 C 1.553289 2.199722 2.496683 3.320899 2.885153 18 H 4.316055 4.753905 4.288301 4.715837 4.288301 19 H 3.369159 4.280528 3.924147 4.951151 3.477018 20 H 2.219238 2.537545 3.477019 4.248787 3.924147 21 H 3.385319 3.918045 2.795347 3.084403 2.795347 22 O 2.481309 2.768847 2.951238 3.454037 3.435286 23 O 3.487117 4.332185 3.435285 4.238703 2.951237 6 7 8 9 10 6 H 0.000000 7 C 2.244818 0.000000 8 H 2.457241 1.107136 0.000000 9 C 3.291724 1.554513 2.217082 0.000000 10 H 4.226633 2.196587 2.560077 1.102751 0.000000 11 H 3.309771 2.183521 2.529233 1.104452 1.764854 12 C 3.858247 2.538679 3.516390 1.546551 2.195617 13 H 4.895821 3.300926 4.216765 2.195617 2.330785 14 H 4.124251 3.284718 4.187192 2.189771 2.915985 15 C 3.721920 3.326290 3.878925 4.520236 5.004732 16 C 3.320899 1.553289 2.199722 2.482038 2.720156 17 C 3.887241 2.544123 3.513763 2.927630 3.321458 18 H 4.715837 4.316055 4.753906 5.517149 5.893021 19 H 4.248787 2.219238 2.537545 2.794525 2.573165 20 H 4.951150 3.369158 4.280527 3.409528 3.517311 21 H 3.084403 3.385320 3.918046 4.651062 5.329730 22 O 4.238704 3.487117 4.332186 4.234623 4.695402 23 O 3.454036 2.481309 2.768848 3.790481 4.083517 11 12 13 14 15 11 H 0.000000 12 C 2.189771 0.000000 13 H 2.915985 1.102751 0.000000 14 H 2.311779 1.104452 1.764854 0.000000 15 C 5.363851 4.520236 5.004732 5.363850 0.000000 16 C 3.454566 2.927631 3.321459 3.941731 2.346518 17 C 3.941731 2.482038 2.720156 3.454566 2.346518 18 H 6.397674 5.517149 5.893022 6.397674 1.098904 19 H 3.788802 3.409529 3.517313 4.478665 3.132989 20 H 4.478665 2.794525 2.573165 3.788802 3.132989 21 H 5.325242 4.651062 5.329730 5.325241 1.099713 22 O 5.178768 3.790481 4.083518 4.635920 1.440270 23 O 4.635920 4.234623 4.695403 5.178768 1.440270 16 17 18 19 20 16 C 0.000000 17 C 1.558634 0.000000 18 H 3.180976 3.180976 0.000000 19 H 1.106121 2.251406 3.730234 0.000000 20 H 2.251406 1.106121 3.730234 2.467112 0.000000 21 H 2.888527 2.888527 1.864928 3.849348 3.849348 22 O 2.382720 1.444028 2.055017 3.124300 2.018755 23 O 1.444028 2.382720 2.055017 2.018755 3.124300 21 22 23 21 H 0.000000 22 O 2.086453 0.000000 23 O 2.086453 2.304670 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): 2.0267733 1.1684973 1.0611338 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 387.9873830789 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCPM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056269734 A.U. after 11 cycles NFock= 10 Conv=0.26D-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 -0.000014380 -0.000001390 -0.000009779 2 1 -0.000000625 0.000000616 -0.000000569 3 6 -0.000016294 -0.000008050 -0.000003235 4 1 -0.000001808 0.000000776 -0.000002521 5 6 -0.000016270 0.000008051 -0.000003231 6 1 -0.000001805 -0.000000777 -0.000002521 7 6 -0.000014378 0.000001390 -0.000009776 8 1 -0.000000627 -0.000000616 -0.000000571 9 6 0.000000781 0.000001629 0.000022082 10 1 0.000000962 -0.000000845 0.000005091 11 1 -0.000003605 -0.000000737 0.000001652 12 6 0.000000778 -0.000001622 0.000022077 13 1 0.000000960 0.000000845 0.000005086 14 1 -0.000003601 0.000000734 0.000001650 15 6 0.000051072 0.000000005 0.000036725 16 6 -0.000032589 0.000007695 -0.000036114 17 6 -0.000032591 -0.000007697 -0.000036119 18 1 0.000384962 0.000000002 0.000095467 19 1 0.000004103 -0.000003673 -0.000000881 20 1 0.000004102 0.000003673 -0.000000883 21 1 -0.000055989 0.000000003 -0.000373307 22 8 -0.000126577 0.000216054 0.000144846 23 8 -0.000126582 -0.000216067 0.000144831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384962 RMS 0.000083268 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 = 0.000000811 at pt 21 Maximum DWI gradient std dev = 0.426700784 at pt 139 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 = 0.25109 NET REACTION COORDINATE UP TO THIS POINT = 5.12165 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000337 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 -0.10790 -5.12165 2 -0.10785 -4.87056 3 -0.10767 -4.63025 4 -0.10712 -4.37520 5 -0.10601 -4.12202 6 -0.10389 -3.86678 7 -0.10036 -3.60958 8 -0.09539 -3.35191 9 -0.08915 -3.09412 10 -0.08184 -2.83628 11 -0.07369 -2.57844 12 -0.06491 -2.32059 13 -0.05570 -2.06274 14 -0.04627 -1.80490 15 -0.03681 -1.54706 16 -0.02758 -1.28922 17 -0.01889 -1.03139 18 -0.01117 -0.77356 19 -0.00505 -0.51572 20 -0.00122 -0.25788 21 0.00000 0.00000 22 -0.00096 0.25778 23 -0.00328 0.51554 24 -0.00630 0.77332 25 -0.00962 1.03110 26 -0.01298 1.28890 27 -0.01627 1.54672 28 -0.01940 1.80455 29 -0.02234 2.06238 30 -0.02508 2.32023 31 -0.02760 2.57809 32 -0.02991 2.83595 33 -0.03201 3.09381 34 -0.03392 3.35167 35 -0.03565 3.60954 36 -0.03720 3.86740 37 -0.03860 4.12526 38 -0.03986 4.38311 39 -0.04098 4.64096 40 -0.04198 4.89880 41 -0.04288 5.15664 42 -0.04368 5.41448 43 -0.04440 5.67231 44 -0.04505 5.93015 45 -0.04562 6.18800 46 -0.04614 6.44585 47 -0.04661 6.70371 48 -0.04703 6.96157 49 -0.04741 7.21945 50 -0.04775 7.47732 51 -0.04806 7.73521 52 -0.04833 7.99309 53 -0.04858 8.25097 54 -0.04880 8.50886 55 -0.04899 8.76675 56 -0.04916 9.02463 57 -0.04931 9.28252 58 -0.04945 9.54041 59 -0.04956 9.79830 60 -0.04966 10.05619 61 -0.04975 10.31409 62 -0.04983 10.57198 63 -0.04989 10.82987 64 -0.04994 11.08776 65 -0.04999 11.34566 66 -0.05003 11.60355 -------------------------------------------------------------------------- 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 0.765493 -1.302374 0.094214 2 1 0 0.748751 -2.408438 0.139956 3 6 0 0.649291 -0.670686 1.465603 4 1 0 0.575842 -1.309583 2.330995 5 6 0 0.649286 0.670669 1.465613 6 1 0 0.575833 1.309552 2.331014 7 6 0 0.765484 1.302377 0.094233 8 1 0 0.748735 2.408441 0.139992 9 6 0 2.078421 0.773286 -0.548239 10 1 0 2.189112 1.165411 -1.572955 11 1 0 2.942914 1.155899 0.022789 12 6 0 2.078426 -0.773264 -0.548250 13 1 0 2.189121 -1.165374 -1.572972 14 1 0 2.942922 -1.155880 0.022773 15 6 0 -2.285117 -0.000011 0.342875 16 6 0 -0.390647 0.779322 -0.801579 17 6 0 -0.390642 -0.779312 -0.801591 18 1 0 -3.349302 -0.000012 0.068829 19 1 0 -0.372208 1.233568 -1.809956 20 1 0 -0.372199 -1.233543 -1.809975 21 1 0 -2.064029 -0.000018 1.420135 22 8 0 -1.683290 -1.152338 -0.277063 23 8 0 -1.683298 1.152331 -0.277045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.514344 2.187924 0.000000 4 H 2.244818 2.457241 1.078187 0.000000 5 C 2.405646 3.353827 1.341355 2.162332 0.000000 6 H 3.444039 4.319038 2.162332 2.619135 1.078187 7 C 2.604751 3.711135 2.405646 3.444039 1.514344 8 H 3.711135 4.816879 3.353827 4.319038 2.187924 9 C 2.538679 3.516390 2.860599 3.858247 2.471548 10 H 3.300925 4.216764 3.869772 4.895821 3.442198 11 H 3.284718 4.187192 3.267849 4.124251 2.752802 12 C 1.554513 2.217082 2.471548 3.291724 2.860599 13 H 2.196587 2.560077 3.442198 4.226633 3.869772 14 H 2.183521 2.529233 2.752801 3.309771 3.267848 15 C 3.326290 3.878925 3.212643 3.721920 3.212643 16 C 2.544123 3.513763 2.885153 3.887241 2.496683 17 C 1.553289 2.199722 2.496683 3.320899 2.885153 18 H 4.316055 4.753905 4.288301 4.715837 4.288301 19 H 3.369159 4.280528 3.924147 4.951151 3.477018 20 H 2.219238 2.537545 3.477019 4.248787 3.924147 21 H 3.385319 3.918045 2.795347 3.084403 2.795347 22 O 2.481309 2.768847 2.951238 3.454037 3.435286 23 O 3.487117 4.332185 3.435285 4.238703 2.951237 6 7 8 9 10 6 H 0.000000 7 C 2.244818 0.000000 8 H 2.457241 1.107136 0.000000 9 C 3.291724 1.554513 2.217082 0.000000 10 H 4.226633 2.196587 2.560077 1.102751 0.000000 11 H 3.309771 2.183521 2.529233 1.104452 1.764854 12 C 3.858247 2.538679 3.516390 1.546551 2.195617 13 H 4.895821 3.300926 4.216765 2.195617 2.330785 14 H 4.124251 3.284718 4.187192 2.189771 2.915985 15 C 3.721920 3.326290 3.878925 4.520236 5.004732 16 C 3.320899 1.553289 2.199722 2.482038 2.720156 17 C 3.887241 2.544123 3.513763 2.927630 3.321458 18 H 4.715837 4.316055 4.753906 5.517149 5.893021 19 H 4.248787 2.219238 2.537545 2.794525 2.573165 20 H 4.951150 3.369158 4.280527 3.409528 3.517311 21 H 3.084403 3.385320 3.918046 4.651062 5.329730 22 O 4.238704 3.487117 4.332186 4.234623 4.695402 23 O 3.454036 2.481309 2.768848 3.790481 4.083517 11 12 13 14 15 11 H 0.000000 12 C 2.189771 0.000000 13 H 2.915985 1.102751 0.000000 14 H 2.311779 1.104452 1.764854 0.000000 15 C 5.363851 4.520236 5.004732 5.363850 0.000000 16 C 3.454566 2.927631 3.321459 3.941731 2.346518 17 C 3.941731 2.482038 2.720156 3.454566 2.346518 18 H 6.397674 5.517149 5.893022 6.397674 1.098904 19 H 3.788802 3.409529 3.517313 4.478665 3.132989 20 H 4.478665 2.794525 2.573165 3.788802 3.132989 21 H 5.325242 4.651062 5.329730 5.325241 1.099713 22 O 5.178768 3.790481 4.083518 4.635920 1.440270 23 O 4.635920 4.234623 4.695403 5.178768 1.440270 16 17 18 19 20 16 C 0.000000 17 C 1.558634 0.000000 18 H 3.180976 3.180976 0.000000 19 H 1.106121 2.251406 3.730234 0.000000 20 H 2.251406 1.106121 3.730234 2.467112 0.000000 21 H 2.888527 2.888527 1.864928 3.849348 3.849348 22 O 2.382720 1.444028 2.055017 3.124300 2.018755 23 O 1.444028 2.382720 2.055017 2.018755 3.124300 21 22 23 21 H 0.000000 22 O 2.086453 0.000000 23 O 2.086453 2.304670 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): 2.0267733 1.1684973 1.0611338 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 1 1 C 1S 0.23211 -0.27102 0.11100 0.00650 0.43033 2 1PX -0.03470 -0.05172 -0.04117 0.03776 0.01611 3 1PY 0.07920 -0.07872 -0.00673 0.02619 -0.02832 4 1PZ -0.01058 -0.00202 -0.01343 0.17164 -0.01705 5 2 H 1S 0.07151 -0.08577 0.05453 -0.00643 0.20687 6 3 C 1S 0.18636 -0.23379 0.03720 0.40553 0.16680 7 1PX -0.00714 -0.02692 -0.00493 0.00434 0.00992 8 1PY 0.04464 -0.05454 -0.02885 0.13048 -0.12683 9 1PZ -0.07817 0.07968 -0.02209 0.03202 -0.07905 10 4 H 1S 0.04956 -0.06536 0.01751 0.16352 0.08315 11 5 C 1S 0.18636 -0.23379 -0.03720 0.40553 -0.16681 12 1PX -0.00714 -0.02692 0.00493 0.00434 -0.00992 13 1PY -0.04464 0.05453 -0.02885 -0.13048 -0.12683 14 1PZ -0.07817 0.07968 0.02209 0.03202 0.07905 15 6 H 1S 0.04956 -0.06536 -0.01751 0.16352 -0.08315 16 7 C 1S 0.23211 -0.27102 -0.11100 0.00650 -0.43033 17 1PX -0.03470 -0.05172 0.04117 0.03776 -0.01611 18 1PY -0.07920 0.07872 -0.00673 -0.02619 -0.02832 19 1PZ -0.01058 -0.00202 0.01343 0.17164 0.01705 20 8 H 1S 0.07151 -0.08577 -0.05453 -0.00643 -0.20687 21 9 C 1S 0.15686 -0.28628 -0.03047 -0.07633 -0.22737 22 1PX -0.05716 0.06242 0.01676 0.01078 0.07475 23 1PY -0.02734 0.04721 -0.01895 0.00883 -0.13150 24 1PZ 0.02226 -0.03398 -0.00462 0.05673 -0.03267 25 10 H 1S 0.05818 -0.10692 -0.01545 -0.06232 -0.10920 26 11 H 1S 0.05402 -0.10951 -0.01240 -0.01300 -0.10527 27 12 C 1S 0.15686 -0.28628 0.03047 -0.07633 0.22737 28 1PX -0.05716 0.06242 -0.01676 0.01078 -0.07475 29 1PY 0.02734 -0.04721 -0.01895 -0.00883 -0.13150 30 1PZ 0.02226 -0.03398 0.00462 0.05673 0.03266 31 13 H 1S 0.05818 -0.10692 0.01545 -0.06232 0.10920 32 14 H 1S 0.05402 -0.10951 0.01240 -0.01300 0.10527 33 15 C 1S 0.25577 0.27682 0.00000 0.30447 0.00000 34 1PX 0.12899 0.08088 0.00000 -0.02957 0.00000 35 1PY 0.00000 0.00000 -0.25044 0.00000 0.12148 36 1PZ -0.08825 -0.09114 0.00000 0.02280 0.00000 37 16 C 1S 0.33689 -0.03950 -0.18854 -0.31428 -0.17605 38 1PX -0.05474 -0.18242 0.11480 0.00625 -0.11473 39 1PY -0.06919 -0.00226 -0.10435 0.03598 -0.10012 40 1PZ 0.08050 0.00078 -0.06287 0.07148 -0.02903 41 17 C 1S 0.33689 -0.03950 0.18854 -0.31428 0.17605 42 1PX -0.05475 -0.18242 -0.11480 0.00625 0.11473 43 1PY 0.06919 0.00226 -0.10436 -0.03598 -0.10012 44 1PZ 0.08050 0.00078 0.06287 0.07148 0.02903 45 18 H 1S 0.06989 0.09616 0.00000 0.14397 0.00000 46 19 H 1S 0.10649 -0.02198 -0.07520 -0.16467 -0.08890 47 20 H 1S 0.10649 -0.02198 0.07520 -0.16467 0.08890 48 21 H 1S 0.09313 0.08481 0.00000 0.14898 0.00000 49 22 O 1S 0.35824 0.34673 0.60363 0.01733 -0.18710 50 1PX 0.08949 -0.01295 0.08237 -0.16267 0.08213 51 1PY 0.15966 0.13615 0.07759 0.05784 -0.04049 52 1PZ 0.00448 0.02171 0.00265 0.12183 -0.03391 53 23 O 1S 0.35824 0.34673 -0.60363 0.01733 0.18710 54 1PX 0.08949 -0.01295 -0.08237 -0.16267 -0.08213 55 1PY -0.15966 -0.13615 0.07759 -0.05784 -0.04049 56 1PZ 0.00448 0.02170 -0.00265 0.12183 0.03391 6 7 8 9 10 O O O O O Eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 1 1 C 1S -0.02883 0.08353 0.05506 0.34754 0.09685 2 1PX 0.15357 -0.07589 0.18707 -0.00987 -0.11768 3 1PY -0.01447 0.02064 -0.00706 -0.12656 -0.00993 4 1PZ -0.07391 -0.07125 0.09354 0.01803 0.23869 5 2 H 1S -0.00815 0.02290 0.03011 0.22986 0.05673 6 3 C 1S -0.24286 -0.11356 0.09912 -0.15133 0.31419 7 1PX 0.03837 -0.02970 0.02626 0.01154 -0.01462 8 1PY -0.07583 -0.04374 -0.07198 -0.18201 -0.22666 9 1PZ -0.01201 -0.05685 -0.00639 -0.19079 0.00001 10 4 H 1S -0.09662 -0.06186 0.06667 -0.09512 0.22656 11 5 C 1S -0.24286 -0.11356 -0.09912 -0.15133 -0.31420 12 1PX 0.03837 -0.02970 -0.02626 0.01154 0.01462 13 1PY 0.07583 0.04374 -0.07198 0.18202 -0.22666 14 1PZ -0.01201 -0.05685 0.00639 -0.19079 -0.00001 15 6 H 1S -0.09662 -0.06186 -0.06667 -0.09512 -0.22656 16 7 C 1S -0.02883 0.08353 -0.05506 0.34754 -0.09685 17 1PX 0.15357 -0.07589 -0.18707 -0.00987 0.11768 18 1PY 0.01448 -0.02064 -0.00706 0.12656 -0.00992 19 1PZ -0.07391 -0.07125 -0.09354 0.01803 -0.23869 20 8 H 1S -0.00815 0.02290 -0.03011 0.22986 -0.05673 21 9 C 1S 0.40895 -0.14002 -0.21834 -0.11661 0.30445 22 1PX 0.06025 -0.08879 -0.02130 -0.13932 0.03993 23 1PY -0.08166 0.03759 -0.11856 0.11914 0.16062 24 1PZ -0.02959 -0.00848 -0.02724 0.08558 -0.06082 25 10 H 1S 0.18850 -0.05697 -0.10732 -0.08611 0.20879 26 11 H 1S 0.18764 -0.09832 -0.13922 -0.06777 0.16872 27 12 C 1S 0.40895 -0.14002 0.21834 -0.11661 -0.30445 28 1PX 0.06024 -0.08879 0.02130 -0.13932 -0.03993 29 1PY 0.08166 -0.03759 -0.11856 -0.11914 0.16062 30 1PZ -0.02959 -0.00848 0.02723 0.08557 0.06082 31 13 H 1S 0.18850 -0.05697 0.10732 -0.08611 -0.20879 32 14 H 1S 0.18764 -0.09832 0.13922 -0.06777 -0.16872 33 15 C 1S 0.28540 0.44806 0.00000 -0.03720 0.00000 34 1PX -0.03478 -0.10160 0.00000 0.00643 0.00000 35 1PY 0.00000 0.00000 -0.24429 0.00000 -0.02792 36 1PZ -0.01588 0.10591 0.00000 0.01452 0.00000 37 16 C 1S -0.20465 0.18187 0.32928 -0.15488 0.06310 38 1PX 0.01934 0.16850 -0.04347 0.08889 -0.00315 39 1PY 0.02370 -0.12980 0.17184 0.18281 0.03091 40 1PZ -0.01493 -0.03569 -0.03849 0.16095 -0.07114 41 17 C 1S -0.20465 0.18187 -0.32928 -0.15488 -0.06310 42 1PX 0.01934 0.16850 0.04347 0.08889 0.00315 43 1PY -0.02370 0.12980 0.17184 -0.18281 0.03091 44 1PZ -0.01493 -0.03568 0.03850 0.16095 0.07114 45 18 H 1S 0.14325 0.24088 0.00000 -0.02217 0.00000 46 19 H 1S -0.07575 0.07404 0.20382 -0.11081 0.07557 47 20 H 1S -0.07575 0.07404 -0.20382 -0.11081 -0.07557 48 21 H 1S 0.10679 0.24342 0.00000 -0.01271 0.00000 49 22 O 1S 0.05932 -0.34430 0.11170 0.14493 -0.01153 50 1PX -0.15467 -0.10683 -0.28146 -0.02292 -0.02041 51 1PY 0.06607 0.14259 0.06168 -0.10016 0.00764 52 1PZ 0.08368 0.10703 0.17337 0.07486 0.04787 53 23 O 1S 0.05932 -0.34430 -0.11170 0.14493 0.01153 54 1PX -0.15467 -0.10683 0.28146 -0.02292 0.02041 55 1PY -0.06607 -0.14259 0.06168 0.10015 0.00764 56 1PZ 0.08367 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0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.86271 47 20 H 1S 0.00000 0.86271 48 21 H 1S 0.00000 0.00000 0.88392 49 22 O 1S 0.00000 0.00000 0.00000 1.85963 50 1PX 0.00000 0.00000 0.00000 0.00000 1.39270 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.44180 52 1PZ 0.00000 1.78980 53 23 O 1S 0.00000 0.00000 1.85963 54 1PX 0.00000 0.00000 0.00000 1.39270 55 1PY 0.00000 0.00000 0.00000 0.00000 1.44179 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.78981 Gross orbital populations: 1 1 1 C 1S 1.09984 2 1PX 0.96461 3 1PY 1.07683 4 1PZ 0.98122 5 2 H 1S 0.85897 6 3 C 1S 1.11708 7 1PX 1.00856 8 1PY 1.00972 9 1PZ 1.02372 10 4 H 1S 0.85460 11 5 C 1S 1.11708 12 1PX 1.00856 13 1PY 1.00972 14 1PZ 1.02372 15 6 H 1S 0.85460 16 7 C 1S 1.09984 17 1PX 0.96461 18 1PY 1.07683 19 1PZ 0.98122 20 8 H 1S 0.85897 21 9 C 1S 1.09421 22 1PX 1.05252 23 1PY 1.00224 24 1PZ 1.12220 25 10 H 1S 0.86785 26 11 H 1S 0.85861 27 12 C 1S 1.09421 28 1PX 1.05252 29 1PY 1.00223 30 1PZ 1.12220 31 13 H 1S 0.86785 32 14 H 1S 0.85861 33 15 C 1S 1.12130 34 1PX 0.98463 35 1PY 0.68514 36 1PZ 0.98222 37 16 C 1S 1.12688 38 1PX 0.79848 39 1PY 0.96707 40 1PZ 1.00668 41 17 C 1S 1.12688 42 1PX 0.79848 43 1PY 0.96707 44 1PZ 1.00668 45 18 H 1S 0.86574 46 19 H 1S 0.86271 47 20 H 1S 0.86271 48 21 H 1S 0.88392 49 22 O 1S 1.85963 50 1PX 1.39270 51 1PY 1.44180 52 1PZ 1.78980 53 23 O 1S 1.85963 54 1PX 1.39270 55 1PY 1.44179 56 1PZ 1.78981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122500 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159085 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854599 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159085 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854599 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.122500 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271159 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867850 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858614 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271159 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858614 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773289 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899108 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899108 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865744 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862709 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862709 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.883921 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483926 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483926 Mulliken charges: 1 1 C -0.122500 2 H 0.141026 3 C -0.159085 4 H 0.145401 5 C -0.159085 6 H 0.145401 7 C -0.122500 8 H 0.141026 9 C -0.271159 10 H 0.132150 11 H 0.141386 12 C -0.271159 13 H 0.132150 14 H 0.141386 15 C 0.226711 16 C 0.100892 17 C 0.100892 18 H 0.134256 19 H 0.137291 20 H 0.137291 21 H 0.116079 22 O -0.483926 23 O -0.483926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018527 3 C -0.013684 5 C -0.013684 7 C 0.018527 9 C 0.002377 12 C 0.002377 15 C 0.477045 16 C 0.238183 17 C 0.238183 22 O -0.483926 23 O -0.483926 APT charges: 1 1 C -0.122500 2 H 0.141026 3 C -0.159085 4 H 0.145401 5 C -0.159085 6 H 0.145401 7 C -0.122500 8 H 0.141026 9 C -0.271159 10 H 0.132150 11 H 0.141386 12 C -0.271159 13 H 0.132150 14 H 0.141386 15 C 0.226711 16 C 0.100892 17 C 0.100892 18 H 0.134256 19 H 0.137291 20 H 0.137291 21 H 0.116079 22 O -0.483926 23 O -0.483926 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018527 3 C -0.013684 5 C -0.013684 7 C 0.018527 9 C 0.002377 12 C 0.002377 15 C 0.477045 16 C 0.238183 17 C 0.238183 22 O -0.483926 23 O -0.483926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2726 Y= 0.0000 Z= -0.0531 Tot= 2.2732 N-N= 3.879873830789D+02 E-N=-6.995770034127D+02 KE=-3.767439055041D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160866 -1.096090 2 O -1.105649 -1.060591 3 O -1.044015 -0.880838 4 O -0.965131 -0.968949 5 O -0.960599 -0.977914 6 O -0.952138 -0.970370 7 O -0.857263 -0.813600 8 O -0.802425 -0.762377 9 O -0.776100 -0.784104 10 O -0.764520 -0.803401 11 O -0.664083 -0.665870 12 O -0.639192 -0.620196 13 O -0.637547 -0.600648 14 O -0.617101 -0.571960 15 O -0.586814 -0.570277 16 O -0.558309 -0.553476 17 O -0.538779 -0.536009 18 O -0.519187 -0.512630 19 O -0.514951 -0.473704 20 O -0.509286 -0.489397 21 O -0.488228 -0.484704 22 O -0.485450 -0.504010 23 O -0.472104 -0.407362 24 O -0.469545 -0.454709 25 O -0.442201 -0.413396 26 O -0.418465 -0.423984 27 O -0.415922 -0.435090 28 O -0.380617 -0.365298 29 O -0.378899 -0.316803 30 O -0.350357 -0.319441 31 V 0.037033 -0.293500 32 V 0.061541 -0.199144 33 V 0.081771 -0.167068 34 V 0.113616 -0.178108 35 V 0.122884 -0.229320 36 V 0.126011 -0.214234 37 V 0.132962 -0.196247 38 V 0.135858 -0.212060 39 V 0.141738 -0.219163 40 V 0.148372 -0.205002 41 V 0.155023 -0.244251 42 V 0.165020 -0.119975 43 V 0.171564 -0.229256 44 V 0.190361 -0.272723 45 V 0.191049 -0.275536 46 V 0.195644 -0.269788 47 V 0.200166 -0.243904 48 V 0.203340 -0.252155 49 V 0.208833 -0.260443 50 V 0.209826 -0.273716 51 V 0.212797 -0.248365 52 V 0.224449 -0.266563 53 V 0.224962 -0.246064 54 V 0.227064 -0.257683 55 V 0.227441 -0.255292 56 V 0.230148 -0.230099 Total kinetic energy from orbitals=-3.767439055041D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 0.000 61.820 -5.064 0.000 43.105 This type of calculation cannot be archived. ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 20 minutes 34.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:43:41 2017.