Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7288. 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 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60043 0.70397 1.45252 C -0.99067 1.35668 0.29098 C -2.0811 0.77128 -0.57428 C -2.08109 -0.77128 -0.57429 C -0.99065 -1.35668 0.29096 C -0.60042 -0.70398 1.45252 H -0.13864 1.24939 2.27026 H -0.83628 2.43006 0.18889 H -3.05468 1.13692 -0.1826 H -3.05466 -1.13694 -0.18261 H -0.83627 -2.43007 0.18889 H -0.13864 -1.2494 2.27027 C 0.62256 0.69967 -0.95576 C 2.40416 0.00002 0.32804 C 0.62256 -0.69969 -0.95574 H 0.29516 1.41434 -1.68644 H 3.44966 0.00003 -0.00463 H 2.23802 0.00003 1.41325 H 0.2952 -1.41438 -1.68642 O 1.74928 1.16427 -0.24384 O 1.7493 -1.16426 -0.24381 H -2.01845 -1.15697 -1.60864 H -2.01846 1.15697 -1.60863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600425 0.703970 1.452520 2 6 0 -0.990670 1.356683 0.290976 3 6 0 -2.081104 0.771280 -0.574283 4 6 0 -2.081093 -0.771283 -0.574288 5 6 0 -0.990650 -1.356682 0.290964 6 6 0 -0.600423 -0.703975 1.452519 7 1 0 -0.138638 1.249389 2.270263 8 1 0 -0.836281 2.430064 0.188894 9 1 0 -3.054680 1.136919 -0.182604 10 1 0 -3.054663 -1.136936 -0.182607 11 1 0 -0.836270 -2.430067 0.188889 12 1 0 -0.138644 -1.249395 2.270265 13 6 0 0.622557 0.699665 -0.955764 14 6 0 2.404156 0.000018 0.328040 15 6 0 0.622559 -0.699693 -0.955741 16 1 0 0.295160 1.414337 -1.686438 17 1 0 3.449661 0.000025 -0.004627 18 1 0 2.238020 0.000032 1.413253 19 1 0 0.295199 -1.414383 -1.686416 20 8 0 1.749276 1.164271 -0.243843 21 8 0 1.749300 -1.164259 -0.243814 22 1 0 -2.018451 -1.156966 -1.608642 23 1 0 -2.018464 1.156974 -1.608632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388348 0.000000 3 C 2.510950 1.510105 0.000000 4 C 2.911477 2.542822 1.542563 0.000000 5 C 2.397452 2.713365 2.542826 1.510106 0.000000 6 C 1.407945 2.397454 2.911481 2.510948 1.388349 7 H 1.086017 2.157556 3.477528 3.993459 3.381591 8 H 2.152157 1.089221 2.209884 3.518611 3.791265 9 H 2.980678 2.129017 1.111285 2.177733 3.271473 10 H 3.476472 3.271465 2.177732 1.111285 2.129016 11 H 3.387414 3.791271 3.518617 2.209884 1.089224 12 H 2.167391 3.381594 3.993461 3.477525 2.157558 13 C 2.701025 2.142087 2.731380 3.101441 2.895744 14 C 3.284435 3.656058 4.639676 4.639672 3.656052 15 C 3.043958 2.895772 3.101462 2.731367 2.142044 16 H 3.340621 2.359417 2.701304 3.414731 3.638952 17 H 4.361423 4.652359 5.613261 5.613258 4.652353 18 H 2.924695 3.677560 4.816633 4.816636 3.677569 19 H 3.891334 3.639003 3.414788 2.701327 2.359400 20 O 2.934386 2.798278 3.864640 4.304334 3.761438 21 O 3.448048 3.761460 4.304360 3.864654 2.798274 22 H 3.852868 3.314108 2.189054 1.105696 2.169047 23 H 3.403924 2.169045 1.105695 2.189056 3.314111 6 7 8 9 10 6 C 0.000000 7 H 2.167390 0.000000 8 H 3.387415 2.492548 0.000000 9 H 3.476477 3.812153 2.594519 0.000000 10 H 2.980669 4.496034 4.216956 2.273855 0.000000 11 H 2.152157 4.284531 4.860131 4.216959 2.594507 12 H 1.086016 2.498784 4.284533 4.496035 3.812138 13 C 3.043963 3.359891 2.536283 3.782993 4.182442 14 C 3.284441 3.434961 4.052767 5.599303 5.599297 15 C 2.701003 3.845184 3.637827 4.182460 3.782972 16 H 3.891319 3.983826 2.414276 3.682378 4.471221 17 H 4.361430 4.428535 4.930704 6.605351 6.605345 18 H 2.924710 2.818486 4.105537 5.643753 5.643754 19 H 3.340618 4.789489 4.424569 4.471273 3.682390 20 O 3.448053 3.145186 2.911116 4.804424 5.327019 21 O 2.934383 3.963659 4.448778 5.327043 4.804431 22 H 3.403926 4.936613 4.182756 2.892968 1.762870 23 H 3.852871 4.311393 2.499883 1.762867 2.892971 11 12 13 14 15 11 H 0.000000 12 H 2.492548 0.000000 13 C 3.637806 3.845195 0.000000 14 C 4.052781 3.434982 2.304724 0.000000 15 C 2.536248 3.359869 1.399358 2.304729 0.000000 16 H 4.424526 4.789484 1.073233 3.241340 2.260582 17 H 4.930720 4.428557 3.063768 1.097155 3.063777 18 H 4.105570 2.818523 2.951516 1.097856 2.951519 19 H 2.414250 3.983813 2.260578 3.241337 1.073235 20 O 4.448772 3.963681 1.411448 1.453067 2.291430 21 O 2.911129 3.145183 2.291426 1.453064 1.411456 22 H 2.499891 4.311396 3.293668 4.964756 2.758679 23 H 4.182766 4.936616 2.758688 4.964757 3.293703 16 17 18 19 20 16 H 0.000000 17 H 3.844430 0.000000 18 H 3.922123 1.865062 0.000000 19 H 2.828720 3.844424 3.922126 0.000000 20 O 2.063508 2.074609 2.083336 3.293146 0.000000 21 O 3.293151 2.074607 2.083337 2.063510 2.328530 22 H 3.459833 5.814786 5.346778 2.329225 4.631046 23 H 2.329194 5.814788 5.346771 3.459908 4.007314 21 22 23 21 O 0.000000 22 H 4.007338 0.000000 23 H 4.631079 2.313940 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533868 1.0813636 0.9942191 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.134638813338 1.330310505768 2.744865002539 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.872094988066 2.563759319142 0.549864951243 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.932716614053 1.457507971772 -1.085237592772 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.932695827065 -1.457513640950 -1.085247041403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.872057193543 -2.563757429416 0.549842274529 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.134635033886 -1.330319954398 2.744863112813 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.261987851611 2.361003043440 4.290175319623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.580342060136 4.592155445385 0.356957928145 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -5.772508623603 2.148465545274 -0.345071550769 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.772476498259 -2.148497670618 -0.345077219948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -1.580321273148 -4.592161114563 0.356948479515 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -0.261999189968 -2.361014381797 4.290179099076 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 1.176462232111 1.322175234765 -1.806132207671 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 C14 Shell 14 SP 6 bf 35 - 38 4.543196420734 0.000034015070 0.619905760632 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 C15 Shell 15 SP 6 bf 39 - 42 1.176466011563 -1.322228147097 -1.806088743970 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 H16 Shell 16 S 6 bf 43 - 43 0.557771565383 2.672709589607 -3.186905960091 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 H17 Shell 17 S 6 bf 44 - 44 6.518914541296 0.000047243153 -0.008743762817 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 45 - 45 4.229244879921 0.000060471236 2.670661126479 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 0.557845264702 -2.672796517009 -3.186864386116 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 O20 Shell 20 SP 6 bf 47 - 50 3.305652570830 2.200153334461 -0.460796489421 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 O21 Shell 21 SP 6 bf 51 - 54 3.305697924257 -2.200130657747 -0.460741687363 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 H22 Shell 22 S 6 bf 55 - 55 -3.814319602649 -2.186348885060 -3.039892825857 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -3.814344169089 2.186364002869 -3.039873928596 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1380856971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.615377203144E-02 A.U. after 18 cycles NFock= 17 Conv=0.31D-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=8.28D-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 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55265 -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 -0.30844 -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 -0.96427 -0.95368 1 1 C 1S 0.07830 0.31891 -0.02255 0.34734 -0.26094 2 1PX 0.00692 -0.04181 -0.00276 0.00624 -0.03272 3 1PY -0.01518 -0.05628 -0.01636 -0.08245 0.06032 4 1PZ -0.03268 -0.10651 0.01277 0.00626 -0.00112 5 2 C 1S 0.07845 0.34277 -0.04738 0.07197 -0.02300 6 1PX 0.01941 -0.03423 -0.01568 0.03920 -0.12763 7 1PY -0.02805 -0.10655 -0.00219 -0.03781 0.01317 8 1PZ -0.00058 0.01494 0.00397 0.14890 -0.11339 9 3 C 1S 0.05195 0.35854 -0.01636 -0.16229 0.36136 10 1PX 0.01962 0.06177 -0.00806 0.01089 -0.05264 11 1PY -0.00818 -0.05601 -0.01025 0.02746 -0.06885 12 1PZ 0.00952 0.05334 -0.00312 0.05528 -0.03079 13 4 C 1S 0.05195 0.35854 0.01636 -0.16231 0.36133 14 1PX 0.01962 0.06177 0.00806 0.01089 -0.05265 15 1PY 0.00818 0.05601 -0.01025 -0.02745 0.06887 16 1PZ 0.00952 0.05335 0.00312 0.05528 -0.03079 17 5 C 1S 0.07845 0.34277 0.04738 0.07195 -0.02306 18 1PX 0.01941 -0.03423 0.01568 0.03920 -0.12763 19 1PY 0.02805 0.10655 -0.00219 0.03781 -0.01317 20 1PZ -0.00058 0.01494 -0.00397 0.14890 -0.11339 21 6 C 1S 0.07830 0.31891 0.02255 0.34732 -0.26097 22 1PX 0.00692 -0.04181 0.00276 0.00624 -0.03271 23 1PY 0.01518 0.05627 -0.01636 0.08246 -0.06030 24 1PZ -0.03268 -0.10651 -0.01277 0.00626 -0.00110 25 7 H 1S 0.02533 0.09112 -0.01099 0.14479 -0.11112 26 8 H 1S 0.02763 0.10993 -0.02648 0.00901 -0.00929 27 9 H 1S 0.01687 0.13860 -0.00628 -0.06364 0.16934 28 10 H 1S 0.01687 0.13860 0.00628 -0.06365 0.16932 29 11 H 1S 0.02763 0.10993 0.02648 0.00900 -0.00932 30 12 H 1S 0.02533 0.09112 0.01099 0.14479 -0.11113 31 13 C 1S 0.29772 0.08229 -0.15946 -0.34009 -0.26041 32 1PX 0.13709 -0.09794 -0.12179 0.00284 -0.00100 33 1PY -0.07174 -0.01743 -0.11267 0.07173 0.05843 34 1PZ 0.09573 -0.00356 -0.07637 0.05881 0.00780 35 14 C 1S 0.32743 -0.12253 0.00001 0.32579 0.30501 36 1PX -0.15189 0.02441 0.00000 0.02602 0.03261 37 1PY 0.00000 0.00000 -0.24858 0.00000 0.00000 38 1PZ -0.11807 0.03797 0.00000 0.03216 0.00052 39 15 C 1S 0.29772 0.08230 0.15946 -0.34009 -0.26042 40 1PX 0.13709 -0.09794 0.12179 0.00284 -0.00099 41 1PY 0.07175 0.01742 -0.11266 -0.07173 -0.05842 42 1PZ 0.09573 -0.00356 0.07638 0.05882 0.00780 43 16 H 1S 0.07465 0.05563 -0.06660 -0.15762 -0.09792 44 17 H 1S 0.09841 -0.04772 0.00000 0.15050 0.14912 45 18 H 1S 0.10655 -0.03310 0.00000 0.16310 0.12540 46 19 H 1S 0.07465 0.05563 0.06660 -0.15762 -0.09793 47 20 O 1S 0.46981 -0.14652 -0.62342 0.04734 0.07250 48 1PX -0.06623 -0.03278 0.06256 0.16027 0.15765 49 1PY -0.21023 0.05234 0.08800 -0.04661 -0.05142 50 1PZ -0.02415 -0.00930 0.02666 0.13808 0.10539 51 21 O 1S 0.46980 -0.14651 0.62343 0.04734 0.07251 52 1PX -0.06623 -0.03278 -0.06256 0.16027 0.15766 53 1PY 0.21022 -0.05234 0.08801 0.04662 0.05143 54 1PZ -0.02415 -0.00930 -0.02666 0.13808 0.10539 55 22 H 1S 0.02105 0.13601 0.00916 -0.09985 0.16256 56 23 H 1S 0.02105 0.13601 -0.00917 -0.09985 0.16258 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 0.22648 -0.04020 -0.13048 0.27367 -0.19910 2 1PX -0.03160 0.01984 0.01665 0.02371 -0.07300 3 1PY 0.16125 0.00340 -0.08818 0.18281 0.22224 4 1PZ -0.09485 -0.00559 0.01030 -0.01482 -0.21604 5 2 C 1S 0.45039 -0.01731 -0.08679 0.05584 0.36694 6 1PX -0.02343 0.03109 0.02986 0.18349 0.01679 7 1PY 0.01794 -0.00424 0.00681 -0.00336 0.13521 8 1PZ 0.01944 -0.02971 -0.10392 0.23224 -0.02723 9 3 C 1S 0.24937 -0.05802 -0.00999 -0.35333 -0.14471 10 1PX 0.06396 0.03203 0.00619 0.02915 0.16662 11 1PY 0.14715 0.00952 -0.00653 -0.19064 0.15115 12 1PZ 0.05247 -0.01771 -0.03332 0.03597 0.11407 13 4 C 1S -0.24941 -0.05803 0.00999 0.35333 -0.14471 14 1PX -0.06396 0.03203 -0.00619 -0.02915 0.16662 15 1PY 0.14714 -0.00951 -0.00653 -0.19064 -0.15114 16 1PZ -0.05247 -0.01771 0.03331 -0.03597 0.11407 17 5 C 1S -0.45039 -0.01732 0.08677 -0.05584 0.36694 18 1PX 0.02345 0.03109 -0.02986 -0.18349 0.01679 19 1PY 0.01794 0.00424 0.00682 -0.00336 -0.13521 20 1PZ -0.01943 -0.02971 0.10393 -0.23224 -0.02722 21 6 C 1S -0.22645 -0.04021 0.13049 -0.27367 -0.19909 22 1PX 0.03161 0.01984 -0.01665 -0.02372 -0.07300 23 1PY 0.16125 -0.00340 -0.08817 0.18281 -0.22225 24 1PZ 0.09485 -0.00559 -0.01030 0.01482 -0.21604 25 7 H 1S 0.10204 -0.01395 -0.07694 0.17634 -0.13886 26 8 H 1S 0.21565 -0.00746 -0.02309 0.02653 0.25166 27 9 H 1S 0.11724 -0.04287 -0.01540 -0.19981 -0.09837 28 10 H 1S -0.11726 -0.04287 0.01540 0.19981 -0.09837 29 11 H 1S -0.21565 -0.00746 0.02307 -0.02653 0.25166 30 12 H 1S -0.10203 -0.01395 0.07695 -0.17634 -0.13886 31 13 C 1S 0.08327 0.24793 0.34476 0.06162 -0.04212 32 1PX -0.05075 -0.12912 0.02467 0.01349 -0.06120 33 1PY 0.05953 -0.21364 0.23462 0.04145 0.08079 34 1PZ 0.00332 -0.09959 -0.04240 0.01749 0.03660 35 14 C 1S -0.00003 0.44577 0.00000 0.00000 0.03929 36 1PX 0.00000 0.09705 0.00000 0.00000 0.02292 37 1PY -0.06681 0.00001 -0.28200 -0.06818 -0.00001 38 1PZ 0.00000 0.08243 0.00000 0.00000 0.01776 39 15 C 1S -0.08322 0.24793 -0.34475 -0.06163 -0.04214 40 1PX 0.05075 -0.12912 -0.02468 -0.01349 -0.06121 41 1PY 0.05954 0.21364 0.23462 0.04145 -0.08079 42 1PZ -0.00332 -0.09960 0.04239 -0.01749 0.03661 43 16 H 1S 0.07487 0.10069 0.25991 0.02601 0.01405 44 17 H 1S -0.00002 0.23733 0.00000 0.00000 0.02862 45 18 H 1S -0.00001 0.23521 0.00000 0.00000 0.01924 46 19 H 1S -0.07485 0.10069 -0.25991 -0.02601 0.01404 47 20 O 1S -0.09227 -0.37003 -0.11795 -0.03475 0.03689 48 1PX -0.05373 0.09857 -0.30260 -0.08120 0.01436 49 1PY 0.02197 -0.16918 0.06443 0.01489 0.03690 50 1PZ -0.02392 0.07995 -0.23235 -0.04215 0.03672 51 21 O 1S 0.09226 -0.37004 0.11794 0.03475 0.03690 52 1PX 0.05369 0.09856 0.30260 0.08120 0.01438 53 1PY 0.02196 0.16918 0.06444 0.01489 -0.03689 54 1PZ 0.02389 0.07995 0.23235 0.04215 0.03674 55 22 H 1S -0.11795 -0.01047 -0.01811 0.21519 -0.09226 56 23 H 1S 0.11793 -0.01047 0.01812 -0.21519 -0.09226 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63423 -0.62156 -0.60248 -0.58367 1 1 C 1S 0.05639 -0.00348 -0.03817 -0.21858 -0.01549 2 1PX 0.08937 0.15545 -0.01922 -0.04433 -0.08018 3 1PY 0.03110 0.11685 -0.17266 -0.12280 0.05491 4 1PZ 0.16898 0.13716 -0.17104 -0.14088 -0.04033 5 2 C 1S -0.01962 0.00392 -0.05531 0.21925 -0.01727 6 1PX 0.04721 0.08961 0.03973 0.04694 -0.05517 7 1PY 0.14467 0.18809 -0.24654 0.16944 -0.00423 8 1PZ -0.05187 -0.04192 -0.07110 -0.13969 0.12707 9 3 C 1S -0.00591 0.01752 -0.00521 -0.17285 0.00364 10 1PX -0.00576 -0.06967 0.17207 0.17833 -0.25755 11 1PY 0.06728 0.07307 -0.13839 -0.06653 -0.01839 12 1PZ -0.14641 -0.15190 -0.00252 0.06941 0.26317 13 4 C 1S -0.00591 0.01752 -0.00522 0.17285 0.00364 14 1PX -0.00576 -0.06967 0.17208 -0.17832 -0.25755 15 1PY -0.06728 -0.07307 0.13839 -0.06653 0.01838 16 1PZ -0.14641 -0.15190 -0.00252 -0.06942 0.26316 17 5 C 1S -0.01962 0.00393 -0.05530 -0.21925 -0.01727 18 1PX 0.04721 0.08961 0.03974 -0.04694 -0.05517 19 1PY -0.14468 -0.18809 0.24654 0.16944 0.00423 20 1PZ -0.05187 -0.04192 -0.07111 0.13969 0.12707 21 6 C 1S 0.05638 -0.00348 -0.03818 0.21858 -0.01549 22 1PX 0.08937 0.15545 -0.01922 0.04433 -0.08017 23 1PY -0.03110 -0.11685 0.17267 -0.12280 -0.05491 24 1PZ 0.16898 0.13716 -0.17104 0.14088 -0.04033 25 7 H 1S 0.14205 0.14873 -0.16087 -0.23331 -0.03042 26 8 H 1S 0.09545 0.13330 -0.17541 0.23891 -0.02350 27 9 H 1S -0.01658 0.03094 -0.13470 -0.18361 0.21549 28 10 H 1S -0.01658 0.03094 -0.13471 0.18360 0.21549 29 11 H 1S 0.09545 0.13330 -0.17540 -0.23891 -0.02350 30 12 H 1S 0.14205 0.14873 -0.16088 0.23331 -0.03041 31 13 C 1S 0.06103 -0.01201 0.03057 0.04217 0.04330 32 1PX -0.09792 -0.01027 -0.16213 -0.12397 0.17881 33 1PY 0.25563 0.00597 0.10664 0.03082 0.14735 34 1PZ -0.21781 0.18943 0.04910 -0.05843 0.02764 35 14 C 1S 0.09629 0.00948 0.03682 0.00000 0.12411 36 1PX 0.26682 -0.28863 -0.05816 0.00000 0.19099 37 1PY 0.00000 0.00000 0.00000 0.16704 0.00001 38 1PZ 0.09162 0.34008 0.35279 0.00001 0.27747 39 15 C 1S 0.06104 -0.01201 0.03057 -0.04217 0.04330 40 1PX -0.09791 -0.01027 -0.16212 0.12396 0.17881 41 1PY -0.25563 -0.00596 -0.10664 0.03082 -0.14735 42 1PZ -0.21781 0.18943 0.04910 0.05842 0.02764 43 16 H 1S 0.25944 -0.07170 0.07372 0.09680 0.02683 44 17 H 1S 0.19931 -0.24037 -0.08248 0.00000 0.13926 45 18 H 1S 0.09468 0.25500 0.25136 0.00001 0.23570 46 19 H 1S 0.25944 -0.07171 0.07371 -0.09679 0.02683 47 20 O 1S 0.14881 -0.06997 0.10820 -0.02488 -0.07301 48 1PX 0.08783 -0.24887 -0.10151 0.14151 -0.24230 49 1PY 0.26458 -0.04492 0.20133 -0.04047 0.08584 50 1PZ -0.05535 0.19885 0.18926 0.12617 -0.14512 51 21 O 1S 0.14881 -0.06997 0.10820 0.02489 -0.07300 52 1PX 0.08784 -0.24887 -0.10150 -0.14151 -0.24230 53 1PY -0.26458 0.04492 -0.20132 -0.04049 -0.08585 54 1PZ -0.05534 0.19885 0.18926 -0.12617 -0.14512 55 22 H 1S 0.11124 0.11456 -0.02552 0.13290 -0.18415 56 23 H 1S 0.11124 0.11456 -0.02552 -0.13290 -0.18415 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55265 -0.52881 -0.50293 -0.49928 1 1 C 1S 0.09960 0.00551 0.00214 -0.02647 -0.04424 2 1PX 0.06429 0.04410 0.01799 0.14593 0.11383 3 1PY 0.05493 -0.05098 0.29069 0.02185 0.18245 4 1PZ 0.09879 -0.07291 -0.24682 0.25084 0.18420 5 2 C 1S -0.12096 0.01413 -0.01830 -0.07815 0.01481 6 1PX 0.05743 0.08521 0.27316 0.11085 -0.04611 7 1PY -0.06461 -0.03482 -0.03095 0.41157 -0.01555 8 1PZ -0.00106 -0.04450 0.29781 -0.09893 -0.10335 9 3 C 1S 0.03416 0.01708 -0.01053 -0.03491 0.05854 10 1PX -0.03132 0.17945 -0.21814 -0.07748 0.14392 11 1PY 0.00619 -0.04693 -0.24546 0.01394 -0.19085 12 1PZ -0.10707 -0.24151 -0.20746 -0.22348 0.14787 13 4 C 1S -0.03416 0.01708 -0.01053 0.03491 0.05853 14 1PX 0.03130 0.17945 -0.21814 0.07748 0.14391 15 1PY 0.00618 0.04693 0.24546 0.01393 0.19085 16 1PZ 0.10708 -0.24150 -0.20746 0.22350 0.14783 17 5 C 1S 0.12096 0.01414 -0.01830 0.07815 0.01480 18 1PX -0.05743 0.08520 0.27316 -0.11085 -0.04609 19 1PY -0.06462 0.03482 0.03095 0.41156 0.01549 20 1PZ 0.00107 -0.04450 0.29782 0.09891 -0.10336 21 6 C 1S -0.09960 0.00551 0.00214 0.02647 -0.04424 22 1PX -0.06430 0.04410 0.01800 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0.23762 31 13 C 1S 0.06863 -0.28753 -0.10656 0.02811 0.08290 32 1PX 0.00137 0.06288 0.11937 -0.01812 -0.01286 33 1PY 0.06523 -0.26380 -0.34004 0.07821 0.08403 34 1PZ -0.05051 0.17320 0.28496 -0.09622 -0.04701 35 14 C 1S -0.03179 0.07607 0.00001 0.00000 -0.01212 36 1PX 0.00825 -0.01289 0.00000 0.00000 0.00099 37 1PY 0.00000 -0.00001 0.06354 -0.01201 0.00000 38 1PZ -0.01526 -0.02996 0.00000 0.00000 0.02881 39 15 C 1S 0.06863 -0.28756 0.10649 -0.02808 0.08290 40 1PX 0.00138 0.06289 -0.11935 0.01811 -0.01287 41 1PY -0.06523 0.26387 -0.33999 0.07819 -0.08404 42 1PZ -0.05051 0.17327 -0.28492 0.09621 -0.04702 43 16 H 1S -0.11092 0.47868 0.46702 -0.13046 -0.14707 44 17 H 1S 0.00808 -0.04000 0.00000 0.00000 0.01182 45 18 H 1S 0.03524 -0.02380 0.00000 0.00000 -0.02312 46 19 H 1S -0.11092 0.47880 -0.46691 0.13043 -0.14710 47 20 O 1S -0.00106 -0.00321 -0.02487 0.00694 -0.00071 48 1PX 0.01360 -0.06044 0.00386 -0.00707 0.02363 49 1PY -0.00961 0.04934 0.05647 -0.01278 -0.01500 50 1PZ 0.02198 -0.05384 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0.95948 7 1PY 1.04872 8 1PZ 0.96767 9 3 C 1S 1.08631 10 1PX 1.07751 11 1PY 1.00093 12 1PZ 1.09980 13 4 C 1S 1.08631 14 1PX 1.07750 15 1PY 1.00093 16 1PZ 1.09980 17 5 C 1S 1.12079 18 1PX 0.95948 19 1PY 1.04872 20 1PZ 0.96767 21 6 C 1S 1.10352 22 1PX 1.05082 23 1PY 1.00040 24 1PZ 1.01973 25 7 H 1S 0.85669 26 8 H 1S 0.86794 27 9 H 1S 0.85782 28 10 H 1S 0.85782 29 11 H 1S 0.86794 30 12 H 1S 0.85669 31 13 C 1S 1.12965 32 1PX 0.88919 33 1PY 0.97597 34 1PZ 0.99907 35 14 C 1S 1.12671 36 1PX 0.96815 37 1PY 0.68783 38 1PZ 1.00387 39 15 C 1S 1.12965 40 1PX 0.88918 41 1PY 0.97598 42 1PZ 0.99906 43 16 H 1S 0.82533 44 17 H 1S 0.87191 45 18 H 1S 0.87367 46 19 H 1S 0.82533 47 20 O 1S 1.85724 48 1PX 1.45275 49 1PY 1.40149 50 1PZ 1.71438 51 21 O 1S 1.85724 52 1PX 1.45275 53 1PY 1.40148 54 1PZ 1.71439 55 22 H 1S 0.87074 56 23 H 1S 0.87074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174459 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096669 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.264550 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264553 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.096659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174468 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856687 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 H 0.000000 0.000000 0.857820 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857820 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867943 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856686 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993875 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.786555 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825328 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871907 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825329 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425863 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.425868 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870737 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870738 Mulliken charges: 1 1 C -0.174459 2 C -0.096669 3 C -0.264550 4 C -0.264553 5 C -0.096659 6 C -0.174468 7 H 0.143313 8 H 0.132058 9 H 0.142180 10 H 0.142180 11 H 0.132057 12 H 0.143314 13 C 0.006125 14 C 0.213445 15 C 0.006127 16 H 0.174672 17 H 0.128093 18 H 0.126329 19 H 0.174671 20 O -0.425863 21 O -0.425868 22 H 0.129263 23 H 0.129262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031147 2 C 0.035389 3 C 0.006892 4 C 0.006890 5 C 0.035398 6 C -0.031154 13 C 0.180797 14 C 0.467867 15 C 0.180798 20 O -0.425863 21 O -0.425868 APT charges: 1 1 C -0.174459 2 C -0.096669 3 C -0.264550 4 C -0.264553 5 C -0.096659 6 C -0.174468 7 H 0.143313 8 H 0.132058 9 H 0.142180 10 H 0.142180 11 H 0.132057 12 H 0.143314 13 C 0.006125 14 C 0.213445 15 C 0.006127 16 H 0.174672 17 H 0.128093 18 H 0.126329 19 H 0.174671 20 O -0.425863 21 O -0.425868 22 H 0.129263 23 H 0.129262 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031147 2 C 0.035389 3 C 0.006892 4 C 0.006890 5 C 0.035398 6 C -0.031154 13 C 0.180797 14 C 0.467867 15 C 0.180798 20 O -0.425863 21 O -0.425868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1530 Y= 0.0000 Z= -0.8208 Tot= 1.4153 N-N= 3.821380856971D+02 E-N=-6.880688585666D+02 KE=-3.752883261075D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165558 -1.023672 2 O -1.086768 -1.118413 3 O -1.057419 -0.868340 4 O -0.964269 -0.969603 5 O -0.953680 -0.967483 6 O -0.944922 -0.984035 7 O -0.867811 -0.803185 8 O -0.801063 -0.735984 9 O -0.787717 -0.817665 10 O -0.765502 -0.794921 11 O -0.658265 -0.633336 12 O -0.634231 -0.606775 13 O -0.621558 -0.602755 14 O -0.602481 -0.640950 15 O -0.583668 -0.555572 16 O -0.567808 -0.543480 17 O -0.552646 -0.507352 18 O -0.528806 -0.499504 19 O -0.502931 -0.527579 20 O -0.499278 -0.493985 21 O -0.493851 -0.487811 22 O -0.486206 -0.342736 23 O -0.463800 -0.415804 24 O -0.461722 -0.470800 25 O -0.443943 -0.403961 26 O -0.429386 -0.448086 27 O -0.423916 -0.445391 28 O -0.388791 -0.382052 29 O -0.308445 -0.370860 30 O -0.298954 -0.302325 31 V 0.016326 -0.300425 32 V 0.017882 -0.285178 33 V 0.061141 -0.190748 34 V 0.083464 -0.151130 35 V 0.089341 -0.257391 36 V 0.113457 -0.133732 37 V 0.143963 -0.214547 38 V 0.148814 -0.227470 39 V 0.162427 -0.159861 40 V 0.168109 -0.154093 41 V 0.173744 -0.219005 42 V 0.184887 -0.270743 43 V 0.185584 -0.196646 44 V 0.188629 -0.267245 45 V 0.192291 -0.245690 46 V 0.199761 -0.225999 47 V 0.207498 -0.259823 48 V 0.208363 -0.240237 49 V 0.212163 -0.257047 50 V 0.217984 -0.270277 51 V 0.219139 -0.261653 52 V 0.227081 -0.263242 53 V 0.230031 -0.261822 54 V 0.236029 -0.243485 55 V 0.239534 -0.246723 56 V 0.241074 -0.215542 Total kinetic energy from orbitals=-3.752883261075D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.132 0.000 83.075 -0.860 -0.001 68.591 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000152 0.000007971 -0.000005026 2 6 -0.000004277 0.000000948 0.000010814 3 6 0.000010568 -0.000001087 -0.000001580 4 6 0.000010043 0.000001081 -0.000002781 5 6 -0.000004463 -0.000002166 0.000010947 6 6 0.000000359 -0.000006978 -0.000004593 7 1 -0.000000499 -0.000000547 -0.000000618 8 1 -0.000001428 0.000000844 0.000000079 9 1 0.000000472 -0.000000635 0.000001190 10 1 0.000000479 0.000000494 0.000000985 11 1 -0.000001355 -0.000000361 -0.000000060 12 1 -0.000000284 0.000000452 -0.000000687 13 6 -0.000000147 -0.000013379 -0.000008721 14 6 -0.000002106 0.000000279 0.000007335 15 6 0.000002501 0.000013632 -0.000008932 16 1 0.000000745 0.000001982 0.000000488 17 1 -0.000001265 -0.000000046 -0.000001451 18 1 -0.000001234 -0.000000004 0.000000931 19 1 0.000000687 -0.000001956 0.000000636 20 8 -0.000002392 -0.000002444 -0.000000797 21 8 -0.000004619 0.000002008 -0.000001346 22 1 -0.000000852 -0.000000722 0.000001869 23 1 -0.000000782 0.000000633 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013632 RMS 0.000004377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636888 0.698346 1.451517 2 6 0 -1.016112 1.352759 0.274156 3 6 0 -2.119670 0.771391 -0.578384 4 6 0 -2.119659 -0.771394 -0.578389 5 6 0 -1.016091 -1.352757 0.274143 6 6 0 -0.636886 -0.698351 1.451516 7 1 0 -0.187150 1.251947 2.270509 8 1 0 -0.872593 2.428997 0.184752 9 1 0 -3.090955 1.137777 -0.183540 10 1 0 -3.090938 -1.137794 -0.183542 11 1 0 -0.872583 -2.428999 0.184748 12 1 0 -0.187156 -1.251953 2.270510 13 6 0 0.571979 0.706697 -0.948405 14 6 0 2.365454 0.000018 0.323473 15 6 0 0.571980 -0.706725 -0.948382 16 1 0 0.271970 1.407551 -1.706317 17 1 0 3.410972 0.000025 -0.009349 18 1 0 2.200008 0.000032 1.408816 19 1 0 0.272010 -1.407596 -1.706296 20 8 0 1.711359 1.163861 -0.248622 21 8 0 1.711383 -1.163849 -0.248593 22 1 0 -2.060131 -1.156562 -1.613435 23 1 0 -2.060144 1.156570 -1.613425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399373 0.000000 3 C 2.514850 1.510845 0.000000 4 C 2.911917 2.540998 1.542785 0.000000 5 C 2.395209 2.705516 2.541003 1.510846 0.000000 6 C 1.396696 2.395211 2.911920 2.514848 1.399375 7 H 1.086042 2.163970 3.475882 3.993084 3.384834 8 H 2.157638 1.089440 2.210257 3.518530 3.785531 9 H 2.981434 2.135574 1.110646 2.178131 3.273728 10 H 3.473785 3.273720 2.178129 1.110646 2.135574 11 H 3.382387 3.785537 3.518536 2.210257 1.089442 12 H 2.162562 3.384837 3.993085 3.475879 2.163973 13 C 2.687202 2.105726 2.717734 3.092989 2.873664 14 C 3.282408 3.642434 4.639472 4.639469 3.642428 15 C 3.032342 2.873692 3.093009 2.717720 2.105681 16 H 3.361683 2.363140 2.719720 3.426356 3.633267 17 H 4.359697 4.637816 5.613093 5.613090 4.637810 18 H 2.921891 3.668890 4.817010 4.817013 3.668899 19 H 3.902931 3.633319 3.426413 2.719744 2.363123 20 O 2.936229 2.783537 3.865173 4.304725 3.747751 21 O 3.445652 3.747774 4.304751 3.865187 2.783533 22 H 3.854897 3.309027 2.189036 1.105992 2.165979 23 H 3.410204 2.165976 1.105991 2.189038 3.309030 6 7 8 9 10 6 C 0.000000 7 H 2.162562 0.000000 8 H 3.382388 2.491116 0.000000 9 H 3.473791 3.803613 2.593071 0.000000 10 H 2.981425 4.490569 4.216478 2.275570 0.000000 11 H 2.157637 4.285975 4.857996 4.216480 2.593058 12 H 1.086041 2.503900 4.285977 4.490570 3.803598 13 C 3.032348 3.351862 2.517369 3.766687 4.171824 14 C 3.282415 3.445876 4.050201 5.596781 5.596775 15 C 2.687180 3.843687 3.633667 4.171842 3.766665 16 H 3.902916 4.006264 2.435061 3.701472 4.484058 17 H 4.359704 4.439768 4.928135 6.603021 6.603015 18 H 2.921906 2.829899 4.103545 5.641308 5.641309 19 H 3.361680 4.806139 4.427824 4.484110 3.701484 20 O 3.445658 3.155648 2.909500 4.802826 5.325777 21 O 2.936227 3.973206 4.446713 5.325802 4.802832 22 H 3.410206 4.939027 4.183294 2.893301 1.762813 23 H 3.854900 4.313020 2.502556 1.762810 2.893304 11 12 13 14 15 11 H 0.000000 12 H 2.491115 0.000000 13 C 3.633646 3.843697 0.000000 14 C 4.050216 3.445896 2.309464 0.000000 15 C 2.517334 3.351839 1.413422 2.309469 0.000000 16 H 4.427782 4.806133 1.075004 3.237881 2.265974 17 H 4.928152 4.439790 3.072637 1.097214 3.072646 18 H 4.103578 2.829936 2.950652 1.097880 2.950654 19 H 2.435036 4.006251 2.265970 3.237877 1.075006 20 O 4.446708 3.973228 1.413111 1.452468 2.299335 21 O 2.909513 3.155645 2.299331 1.452465 1.413119 22 H 2.502565 4.313023 3.292719 4.967403 2.751846 23 H 4.183304 4.939030 2.751855 4.967404 3.292754 16 17 18 19 20 16 H 0.000000 17 H 3.835905 0.000000 18 H 3.924602 1.864839 0.000000 19 H 2.815148 3.835898 3.924604 0.000000 20 O 2.063032 2.073753 2.083357 3.287694 0.000000 21 O 3.287700 2.073751 2.083358 2.063033 2.327710 22 H 3.467275 5.817538 5.349813 2.347450 4.633704 23 H 2.347419 5.817539 5.349805 3.467349 4.010857 21 22 23 21 O 0.000000 22 H 4.010880 0.000000 23 H 4.633737 2.313131 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9575208 1.0843526 0.9967235 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2968790126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.chk" B after Tr= -0.071444 0.000000 -0.007993 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) = -0.736477780447E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-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=1.10D-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 0.001368242 -0.005087047 0.003333655 2 6 0.010133328 -0.002750935 -0.011289832 3 6 -0.000680742 0.000108511 0.000136670 4 6 -0.000681224 -0.000108552 0.000135475 5 6 0.010133778 0.002749828 -0.011290003 6 6 0.001368748 0.005088029 0.003334093 7 1 -0.000799521 0.000160163 0.000279958 8 1 0.000010572 -0.000074485 0.000065299 9 1 0.000088712 0.000049441 0.000178611 10 1 0.000088737 -0.000049589 0.000178422 11 1 0.000010611 0.000074969 0.000065186 12 1 -0.000799297 -0.000160264 0.000279869 13 6 -0.010701160 0.007279872 0.009108018 14 6 -0.000661695 0.000000223 -0.000312940 15 6 -0.010698990 -0.007279631 0.009108043 16 1 0.001154471 -0.000726645 -0.000908034 17 1 -0.000064292 -0.000000054 -0.000046787 18 1 -0.000009074 0.000000001 -0.000016610 19 1 0.001154424 0.000726729 -0.000907870 20 8 0.000020173 -0.000486851 -0.000692463 21 8 0.000017805 0.000486380 -0.000692913 22 1 -0.000226843 0.000028994 -0.000022649 23 1 -0.000226765 -0.000029086 -0.000023199 ------------------------------------------------------------------- Cartesian Forces: Max 0.011290003 RMS 0.003927031 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 = 0.000015321 at pt 45 Maximum DWI gradient std dev = 0.025529070 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635344 0.692482 1.455285 2 6 0 -1.004158 1.349454 0.261074 3 6 0 -2.120525 0.771519 -0.578201 4 6 0 -2.120515 -0.771522 -0.578207 5 6 0 -1.004137 -1.349453 0.261061 6 6 0 -0.635342 -0.692486 1.455284 7 1 0 -0.198243 1.254658 2.275056 8 1 0 -0.872769 2.428518 0.185850 9 1 0 -3.089916 1.138498 -0.181182 10 1 0 -3.089899 -1.138516 -0.181187 11 1 0 -0.872757 -2.428520 0.185844 12 1 0 -0.198246 -1.254663 2.275056 13 6 0 0.559521 0.714853 -0.937568 14 6 0 2.364646 0.000018 0.323099 15 6 0 0.559524 -0.714881 -0.937545 16 1 0 0.287435 1.399813 -1.721891 17 1 0 3.410141 0.000024 -0.009987 18 1 0 2.199890 0.000032 1.408581 19 1 0 0.287474 -1.399858 -1.721868 20 8 0 1.711422 1.163444 -0.249224 21 8 0 1.711444 -1.163432 -0.249195 22 1 0 -2.063285 -1.156062 -1.613957 23 1 0 -2.063298 1.156068 -1.613948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412012 0.000000 3 C 2.519340 1.511512 0.000000 4 C 2.912753 2.539525 1.543041 0.000000 5 C 2.394092 2.698907 2.539529 1.511514 0.000000 6 C 1.384968 2.394093 2.912755 2.519339 1.412014 7 H 1.085874 2.171315 3.474143 3.992698 3.389252 8 H 2.163714 1.089633 2.210501 3.518652 3.781002 9 H 2.983602 2.142541 1.109962 2.178427 3.276577 10 H 3.472094 3.276569 2.178426 1.109962 2.142541 11 H 3.377647 3.781007 3.518656 2.210501 1.089634 12 H 2.157418 3.389254 3.992699 3.474140 2.171317 13 C 2.674687 2.069915 2.704626 3.085618 2.853611 14 C 3.280441 3.629554 4.639431 4.639428 3.629548 15 C 3.022254 2.853641 3.085640 2.704614 2.069873 16 H 3.383236 2.367044 2.738805 3.438158 3.627496 17 H 4.358036 4.623902 5.613051 5.613048 4.623895 18 H 2.918942 3.661098 4.817519 4.817522 3.661107 19 H 3.914560 3.627545 3.438213 2.738827 2.367025 20 O 2.938447 2.769364 3.865960 4.305352 3.734876 21 O 3.443412 3.734898 4.305377 3.865973 2.769358 22 H 3.856991 3.303801 2.188980 1.106311 2.162149 23 H 3.416747 2.162148 1.106311 2.188981 3.303804 6 7 8 9 10 6 C 0.000000 7 H 2.157417 0.000000 8 H 3.377647 2.489521 0.000000 9 H 3.472097 3.795836 2.591256 0.000000 10 H 2.983594 4.485764 4.215936 2.277014 0.000000 11 H 2.163714 4.287840 4.857037 4.215936 2.591243 12 H 1.085874 2.509321 4.287842 4.485764 3.795824 13 C 3.022258 3.344629 2.500033 3.750998 4.162374 14 C 3.280447 3.457261 4.049358 5.594880 5.594875 15 C 2.674666 3.843709 3.632414 4.162392 3.750978 16 H 3.914547 4.028962 2.458410 3.721367 4.497029 17 H 4.358041 4.451512 4.927398 6.601225 6.601220 18 H 2.918956 2.841814 4.102907 5.639637 5.639639 19 H 3.383232 4.822631 4.431930 4.497080 3.721377 20 O 3.443417 3.166564 2.909938 4.801885 5.325066 21 O 2.938442 3.983203 4.446293 5.325088 4.801889 22 H 3.416748 4.941090 4.183999 2.893409 1.762689 23 H 3.856993 4.314221 2.505147 1.762689 2.893412 11 12 13 14 15 11 H 0.000000 12 H 2.489520 0.000000 13 C 3.632392 3.843717 0.000000 14 C 4.049372 3.457279 2.314897 0.000000 15 C 2.499999 3.344606 1.429734 2.314902 0.000000 16 H 4.431888 4.822625 1.076273 3.233607 2.271819 17 H 4.927412 4.451530 3.081789 1.097272 3.081797 18 H 4.102939 2.841847 2.950627 1.097914 2.950629 19 H 2.458383 4.028946 2.271814 3.233603 1.076274 20 O 4.446287 3.983223 1.414895 1.451832 2.308410 21 O 2.909948 3.166557 2.308407 1.451830 1.414901 22 H 2.505153 4.314222 3.291950 4.969435 2.744322 23 H 4.184006 4.941093 2.744328 4.969436 3.291985 16 17 18 19 20 16 H 0.000000 17 H 3.826397 0.000000 18 H 3.926414 1.864683 0.000000 19 H 2.799671 3.826389 3.926416 0.000000 20 O 2.062124 2.072783 2.083374 3.281284 0.000000 21 O 3.281289 2.072782 2.083375 2.062123 2.326876 22 H 3.474195 5.819592 5.352285 2.365830 4.635840 23 H 2.365800 5.819593 5.352278 3.474267 4.013855 21 22 23 21 O 0.000000 22 H 4.013877 0.000000 23 H 4.635872 2.312130 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9605181 1.0869795 0.9989210 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4123462268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.chk" B after Tr= 0.000036 0.000000 -0.000186 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) = -0.111959068369E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 0.002607232 -0.008972657 0.006239409 2 6 0.021193239 -0.005903399 -0.022578666 3 6 -0.001423373 0.000197849 0.000264061 4 6 -0.001423353 -0.000198216 0.000263826 5 6 0.021193836 0.005903281 -0.022578672 6 6 0.002607582 0.008972994 0.006239242 7 1 -0.001689931 0.000392086 0.000634043 8 1 -0.000002109 -0.000134700 0.000149217 9 1 0.000189641 0.000129289 0.000380496 10 1 0.000189647 -0.000129348 0.000380441 11 1 -0.000002137 0.000134691 0.000149259 12 1 -0.001689777 -0.000392066 0.000633964 13 6 -0.021893756 0.014003134 0.018803390 14 6 -0.001492477 -0.000000066 -0.000685036 15 6 -0.021893326 -0.014002529 0.018803016 16 1 0.002283821 -0.001351921 -0.001988301 17 1 -0.000131001 -0.000000056 -0.000097021 18 1 -0.000018964 -0.000000010 -0.000032154 19 1 0.002283764 0.001351985 -0.001988280 20 8 0.000047384 -0.000994379 -0.001417494 21 8 0.000046012 0.000994088 -0.001417273 22 1 -0.000490970 0.000086341 -0.000078734 23 1 -0.000490983 -0.000086392 -0.000078734 ------------------------------------------------------------------- Cartesian Forces: Max 0.022578672 RMS 0.007931620 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 = 0.000013075 at pt 13 Maximum DWI gradient std dev = 0.010876942 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633863 0.687456 1.458830 2 6 0 -0.991844 1.346046 0.248055 3 6 0 -2.121320 0.771622 -0.578045 4 6 0 -2.121310 -0.771626 -0.578051 5 6 0 -0.991822 -1.346045 0.248042 6 6 0 -0.633861 -0.687460 1.458829 7 1 0 -0.209983 1.257594 2.279681 8 1 0 -0.872811 2.427821 0.186814 9 1 0 -3.088533 1.139465 -0.178466 10 1 0 -3.088516 -1.139484 -0.178471 11 1 0 -0.872800 -2.427823 0.186809 12 1 0 -0.209985 -1.257599 2.279681 13 6 0 0.546892 0.722815 -0.926645 14 6 0 2.363749 0.000018 0.322702 15 6 0 0.546895 -0.722842 -0.926622 16 1 0 0.302623 1.391206 -1.736241 17 1 0 3.409218 0.000024 -0.010678 18 1 0 2.199752 0.000032 1.408356 19 1 0 0.302661 -1.391249 -1.736217 20 8 0 1.711428 1.163004 -0.249834 21 8 0 1.711450 -1.162992 -0.249805 22 1 0 -2.066717 -1.155434 -1.614530 23 1 0 -2.066730 1.155440 -1.614521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424032 0.000000 3 C 2.523583 1.512653 0.000000 4 C 2.913812 2.538243 1.543248 0.000000 5 C 2.393589 2.692091 2.538248 1.512656 0.000000 6 C 1.374916 2.393590 2.913814 2.523582 1.424035 7 H 1.085600 2.178678 3.472172 3.992184 3.393783 8 H 2.168868 1.090026 2.210606 3.518555 3.776239 9 H 2.985039 2.149582 1.109267 2.178866 3.279614 10 H 3.470416 3.279606 2.178865 1.109267 2.149583 11 H 3.373439 3.776243 3.518559 2.210606 1.090027 12 H 2.153302 3.393785 3.992185 3.472169 2.178680 13 C 2.661940 2.033726 2.691331 3.078014 2.833322 14 C 3.278572 3.616264 4.639242 4.639239 3.616257 15 C 3.012227 2.833351 3.078036 2.691319 2.033684 16 H 3.403050 2.369623 2.756955 3.448868 3.620153 17 H 4.356435 4.609562 5.612854 5.612851 4.609555 18 H 2.916244 3.652990 4.817967 4.817971 3.652999 19 H 3.925102 3.620202 3.448922 2.756976 2.369603 20 O 2.940420 2.754828 3.866634 4.305856 3.721662 21 O 3.441524 3.721684 4.305880 3.866647 2.754821 22 H 3.859386 3.298784 2.188796 1.106607 2.158914 23 H 3.423099 2.158912 1.106607 2.188797 3.298787 6 7 8 9 10 6 C 0.000000 7 H 2.153301 0.000000 8 H 3.373440 2.487743 0.000000 9 H 3.470419 3.787148 2.588960 0.000000 10 H 2.985031 4.480452 4.215264 2.278949 0.000000 11 H 2.168869 4.289724 4.855644 4.215264 2.588947 12 H 1.085600 2.515193 4.289726 4.480451 3.787137 13 C 3.012231 3.337570 2.482417 3.734928 4.152603 14 C 3.278578 3.469201 4.048211 5.592574 5.592569 15 C 2.661919 3.843874 3.630700 4.152622 3.734908 16 H 3.925089 4.050709 2.480798 3.740318 4.508976 17 H 4.356440 4.463837 4.926355 6.599035 6.599029 18 H 2.916257 2.854381 4.102069 5.637577 5.637579 19 H 3.403045 4.838038 4.434533 4.509025 3.740327 20 O 3.441529 3.177926 2.910106 4.800550 5.324097 21 O 2.940415 3.993675 4.445557 5.324118 4.800553 22 H 3.423100 4.943182 4.184492 2.893605 1.762553 23 H 3.859388 4.315409 2.507829 1.762552 2.893607 11 12 13 14 15 11 H 0.000000 12 H 2.487742 0.000000 13 C 3.630678 3.843881 0.000000 14 C 4.048225 3.469218 2.320403 0.000000 15 C 2.482383 3.337546 1.445656 2.320408 0.000000 16 H 4.434492 4.838033 1.077896 3.228450 2.276916 17 H 4.926370 4.463854 3.091009 1.097337 3.091016 18 H 4.102101 2.854414 2.950693 1.097970 2.950695 19 H 2.480771 4.050692 2.276911 3.228445 1.077898 20 O 4.445552 3.993694 1.417033 1.451157 2.317454 21 O 2.910116 3.177917 2.317450 1.451155 1.417039 22 H 2.507835 4.315411 3.291194 4.971616 2.737029 23 H 4.184499 4.943184 2.737035 4.971617 3.291229 16 17 18 19 20 16 H 0.000000 17 H 3.816266 0.000000 18 H 3.927206 1.864528 0.000000 19 H 2.782455 3.816258 3.927207 0.000000 20 O 2.060634 2.071765 2.083400 3.273862 0.000000 21 O 3.273868 2.071764 2.083401 2.060633 2.325996 22 H 3.480511 5.821795 5.354970 2.384192 4.638096 23 H 2.384164 5.821796 5.354963 3.480582 4.017077 21 22 23 21 O 0.000000 22 H 4.017098 0.000000 23 H 4.638127 2.310874 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635420 1.0896997 1.0011445 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5387176851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.173179921491E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.94D-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=5.70D-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=9.68D-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 0.003405639 -0.010449929 0.007909324 2 6 0.030319878 -0.008571410 -0.030981387 3 6 -0.001770491 0.000214192 0.000292740 4 6 -0.001770355 -0.000214616 0.000292579 5 6 0.030320596 0.008571258 -0.030981319 6 6 0.003405998 0.010450176 0.007909070 7 1 -0.002460808 0.000604476 0.000906780 8 1 0.000031469 -0.000206357 0.000163931 9 1 0.000340298 0.000226809 0.000613196 10 1 0.000340321 -0.000226867 0.000613160 11 1 0.000031391 0.000206349 0.000164018 12 1 -0.002460656 -0.000604456 0.000906689 13 6 -0.030721620 0.018558863 0.026380215 14 6 -0.002327306 -0.000000120 -0.001003978 15 6 -0.030721411 -0.018558095 0.026379715 16 1 0.003036296 -0.001938557 -0.002580465 17 1 -0.000198971 -0.000000059 -0.000147074 18 1 -0.000031307 -0.000000007 -0.000044817 19 1 0.003036213 0.001938657 -0.002580399 20 8 -0.000154064 -0.001451021 -0.001981302 21 8 -0.000155485 0.001450755 -0.001981009 22 1 -0.000747801 0.000140474 -0.000124837 23 1 -0.000747823 -0.000140515 -0.000124830 ------------------------------------------------------------------- Cartesian Forces: Max 0.030981387 RMS 0.010981895 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 = 0.000017663 at pt 28 Maximum DWI gradient std dev = 0.006647653 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77352 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632490 0.683403 1.461971 2 6 0 -0.979017 1.342396 0.235189 3 6 0 -2.121989 0.771695 -0.577941 4 6 0 -2.121978 -0.771699 -0.577947 5 6 0 -0.978995 -1.342395 0.235177 6 6 0 -0.632487 -0.683407 1.461970 7 1 0 -0.222435 1.260780 2.284309 8 1 0 -0.872463 2.426807 0.187414 9 1 0 -3.086604 1.140717 -0.175135 10 1 0 -3.086587 -1.140736 -0.175140 11 1 0 -0.872452 -2.426809 0.187409 12 1 0 -0.222436 -1.260785 2.284308 13 6 0 0.534023 0.730332 -0.915536 14 6 0 2.362720 0.000018 0.322272 15 6 0 0.534027 -0.730358 -0.915514 16 1 0 0.317098 1.381791 -1.748959 17 1 0 3.408170 0.000023 -0.011441 18 1 0 2.199579 0.000032 1.408127 19 1 0 0.317136 -1.381835 -1.748935 20 8 0 1.711329 1.162535 -0.250455 21 8 0 1.711350 -1.162523 -0.250426 22 1 0 -2.070612 -1.154715 -1.615162 23 1 0 -2.070625 1.154721 -1.615153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435042 0.000000 3 C 2.527379 1.514352 0.000000 4 C 2.914989 2.537113 1.543394 0.000000 5 C 2.393522 2.684791 2.537119 1.514356 0.000000 6 C 1.366810 2.393523 2.914991 2.527378 1.435045 7 H 1.085241 2.185857 3.469868 3.991458 3.398212 8 H 2.172910 1.090680 2.210538 3.518167 3.771009 9 H 2.985285 2.156609 1.108563 2.179471 3.282714 10 H 3.468459 3.282706 2.179470 1.108563 2.156610 11 H 3.369794 3.771013 3.518172 2.210537 1.090682 12 H 2.150407 3.398213 3.991459 3.469866 2.185859 13 C 2.648678 1.997018 2.677701 3.069920 2.812395 14 C 3.276768 3.602328 4.638802 4.638799 3.602322 15 C 3.001986 2.812424 3.069942 2.677690 1.996977 16 H 3.420458 2.370298 2.773562 3.458017 3.610796 17 H 4.354869 4.594584 5.612402 5.612399 4.594576 18 H 2.913847 3.644337 4.818285 4.818289 3.644345 19 H 3.934071 3.610844 3.458070 2.773582 2.370277 20 O 2.942015 2.739737 3.867082 4.306129 3.707877 21 O 3.439961 3.707899 4.306153 3.867094 2.739730 22 H 3.862075 3.294077 2.188499 1.106868 2.156526 23 H 3.429149 2.156524 1.106868 2.188499 3.294080 6 7 8 9 10 6 C 0.000000 7 H 2.150406 0.000000 8 H 3.369794 2.485785 0.000000 9 H 3.468462 3.777135 2.586095 0.000000 10 H 2.985278 4.474319 4.214398 2.281453 0.000000 11 H 2.172910 4.291599 4.853616 4.214398 2.586082 12 H 1.085241 2.521565 4.291601 4.474319 3.777123 13 C 3.001989 3.330558 2.464291 3.718273 4.142209 14 C 3.276774 3.481685 4.046468 5.589610 5.589605 15 C 2.648658 3.843922 3.627996 4.142228 3.718253 16 H 3.934059 4.070994 2.501330 3.757689 4.519416 17 H 4.354874 4.476747 4.924697 6.596216 6.596211 18 H 2.913860 2.867634 4.100831 5.634856 5.634858 19 H 3.420453 4.851969 4.435126 4.519465 3.757697 20 O 3.439967 3.189690 2.909655 4.798573 5.322661 21 O 2.942010 4.004597 4.444219 5.322682 4.798576 22 H 3.429151 4.945326 4.184751 2.893946 1.762402 23 H 3.862077 4.316580 2.510586 1.762402 2.893948 11 12 13 14 15 11 H 0.000000 12 H 2.485783 0.000000 13 C 3.627975 3.843928 0.000000 14 C 4.046482 3.481701 2.325868 0.000000 15 C 2.464258 3.330533 1.460690 2.325873 0.000000 16 H 4.435086 4.851964 1.079838 3.222401 2.280979 17 H 4.924712 4.476763 3.100235 1.097420 3.100243 18 H 4.100863 2.867666 2.950733 1.098042 2.950735 19 H 2.501304 4.070976 2.280974 3.222395 1.079840 20 O 4.444214 4.004616 1.419570 1.450439 2.326238 21 O 2.909665 3.189680 2.326235 1.450437 1.419576 22 H 2.510592 4.316581 3.290442 4.974083 2.730153 23 H 4.184759 4.945328 2.730158 4.974084 3.290476 16 17 18 19 20 16 H 0.000000 17 H 3.805651 0.000000 18 H 3.926854 1.864368 0.000000 19 H 2.763626 3.805642 3.926854 0.000000 20 O 2.058510 2.070708 2.083434 3.265430 0.000000 21 O 3.265436 2.070707 2.083434 2.058509 2.325058 22 H 3.486105 5.824294 5.358008 2.402253 4.640598 23 H 2.402226 5.824296 5.358000 3.486175 4.020651 21 22 23 21 O 0.000000 22 H 4.020672 0.000000 23 H 4.640629 2.309437 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668516 1.0926168 1.0034720 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6883621648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.250333681702E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=6.12D-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 0.003724309 -0.009909859 0.008213373 2 6 0.037033666 -0.010706775 -0.036069199 3 6 -0.001665250 0.000166830 0.000204619 4 6 -0.001665019 -0.000167279 0.000204483 5 6 0.037034244 0.010706520 -0.036068893 6 6 0.003724707 0.009910045 0.008213071 7 1 -0.003053629 0.000770434 0.001065384 8 1 0.000139890 -0.000308448 0.000091402 9 1 0.000537115 0.000330918 0.000875406 10 1 0.000537153 -0.000330981 0.000875381 11 1 0.000139794 0.000308430 0.000091509 12 1 -0.003053474 -0.000770419 0.001065277 13 6 -0.036728858 0.020582211 0.031563942 14 6 -0.003116853 -0.000000166 -0.001266146 15 6 -0.036728600 -0.020581220 0.031563225 16 1 0.003346073 -0.002414711 -0.002669753 17 1 -0.000264343 -0.000000061 -0.000190114 18 1 -0.000045774 -0.000000005 -0.000055023 19 1 0.003345958 0.002414831 -0.002669671 20 8 -0.000629903 -0.001820165 -0.002363306 21 8 -0.000631392 0.001819910 -0.002362973 22 1 -0.000989894 0.000179185 -0.000155999 23 1 -0.000989917 -0.000179225 -0.000155995 ------------------------------------------------------------------- Cartesian Forces: Max 0.037034244 RMS 0.012955786 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 = 0.000015458 at pt 45 Maximum DWI gradient std dev = 0.004612981 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03134 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631227 0.680224 1.464675 2 6 0 -0.965703 1.338503 0.222506 3 6 0 -2.122484 0.771738 -0.577893 4 6 0 -2.122473 -0.771741 -0.577899 5 6 0 -0.965681 -1.338502 0.222494 6 6 0 -0.631224 -0.680228 1.464673 7 1 0 -0.235562 1.264182 2.288846 8 1 0 -0.871587 2.425440 0.187519 9 1 0 -3.084036 1.142241 -0.171081 10 1 0 -3.084019 -1.142260 -0.171087 11 1 0 -0.871577 -2.425442 0.187515 12 1 0 -0.235562 -1.264187 2.288845 13 6 0 0.520963 0.737345 -0.904255 14 6 0 2.361549 0.000018 0.321810 15 6 0 0.520967 -0.737371 -0.904233 16 1 0 0.330486 1.371712 -1.759799 17 1 0 3.406984 0.000023 -0.012277 18 1 0 2.199362 0.000032 1.407888 19 1 0 0.330523 -1.371755 -1.759775 20 8 0 1.711090 1.162036 -0.251084 21 8 0 1.711111 -1.162024 -0.251055 22 1 0 -2.075016 -1.153959 -1.615824 23 1 0 -2.075029 1.153965 -1.615815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445056 0.000000 3 C 2.530673 1.516576 0.000000 4 C 2.916183 2.536118 1.543479 0.000000 5 C 2.393769 2.677005 2.536124 1.516580 0.000000 6 C 1.360452 2.393769 2.916185 2.530672 1.445059 7 H 1.084811 2.192804 3.467156 3.990444 3.402477 8 H 2.175931 1.091565 2.210278 3.517463 3.765281 9 H 2.984197 2.163508 1.107859 2.180237 3.285790 10 H 3.466028 3.285782 2.180236 1.107859 2.163509 11 H 3.366611 3.765284 3.517467 2.210277 1.091567 12 H 2.148614 3.402478 3.990444 3.467153 2.192806 13 C 2.634888 1.959887 2.663739 3.061307 2.790845 14 C 3.274985 3.587758 4.638056 4.638053 3.587751 15 C 2.991463 2.790874 3.061329 2.663728 1.959846 16 H 3.435153 2.368700 2.788177 3.465297 3.599277 17 H 4.353299 4.578978 5.611638 5.611634 4.578970 18 H 2.911721 3.635144 4.818424 4.818427 3.635152 19 H 3.941149 3.599325 3.465350 2.788196 2.368679 20 O 2.943199 2.724087 3.867224 4.306101 3.693517 21 O 3.438627 3.693538 4.306124 3.867235 2.724079 22 H 3.865000 3.289742 2.188118 1.107083 2.155016 23 H 3.434882 2.155014 1.107083 2.188119 3.289746 6 7 8 9 10 6 C 0.000000 7 H 2.148613 0.000000 8 H 3.366611 2.483671 0.000000 9 H 3.466032 3.765623 2.582659 0.000000 10 H 2.984190 4.467207 4.213305 2.284501 0.000000 11 H 2.175931 4.293417 4.850882 4.213304 2.582645 12 H 1.084811 2.528369 4.293419 4.467207 3.765612 13 C 2.991466 3.323519 2.445574 3.701014 4.131143 14 C 3.274990 3.494613 4.043992 5.585876 5.585871 15 C 2.634868 3.843735 3.624155 4.131162 3.700995 16 H 3.941138 4.089437 2.519399 3.773015 4.528014 17 H 4.353303 4.490145 4.922269 6.592665 6.592659 18 H 2.911734 2.881495 4.099102 5.631349 5.631351 19 H 3.435147 4.864149 4.433477 4.528061 3.773022 20 O 3.438633 3.201739 2.908399 4.795835 5.320644 21 O 2.943193 4.015857 4.442136 5.320664 4.795837 22 H 3.434883 4.947469 4.184780 2.894467 1.762241 23 H 3.865003 4.317658 2.513352 1.762240 2.894469 11 12 13 14 15 11 H 0.000000 12 H 2.483670 0.000000 13 C 3.624134 3.843741 0.000000 14 C 4.044007 3.494628 2.331232 0.000000 15 C 2.445542 3.323495 1.474715 2.331237 0.000000 16 H 4.433437 4.864143 1.081970 3.215565 2.283967 17 H 4.922284 4.490160 3.109403 1.097520 3.109410 18 H 4.099134 2.881526 2.950705 1.098122 2.950708 19 H 2.519373 4.089419 2.283962 3.215559 1.081972 20 O 4.442132 4.015875 1.422461 1.449686 2.334682 21 O 2.908409 3.201728 2.334678 1.449685 1.422468 22 H 2.513358 4.317659 3.289751 4.976866 2.723790 23 H 4.184788 4.947470 2.723796 4.976867 3.289786 16 17 18 19 20 16 H 0.000000 17 H 3.794760 0.000000 18 H 3.925360 1.864195 0.000000 19 H 2.743467 3.794751 3.925360 0.000000 20 O 2.055785 2.069628 2.083471 3.256103 0.000000 21 O 3.256110 2.069627 2.083472 2.055783 2.324060 22 H 3.490871 5.827123 5.361421 2.419664 4.643376 23 H 2.419637 5.827124 5.361414 3.490940 4.024581 21 22 23 21 O 0.000000 22 H 4.024601 0.000000 23 H 4.643407 2.307924 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705312 1.0957623 1.0059308 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8660375475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.337250459274E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=7.83D-07 Max=9.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.42D-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 0.003719135 -0.008410157 0.007612784 2 6 0.041695064 -0.012339403 -0.038680878 3 6 -0.001214063 0.000087705 0.000055979 4 6 -0.001213763 -0.000088180 0.000055872 5 6 0.041695324 0.012338976 -0.038680248 6 6 0.003719575 0.008410301 0.007612426 7 1 -0.003491169 0.000890167 0.001127798 8 1 0.000302935 -0.000422329 -0.000042041 9 1 0.000758136 0.000427323 0.001148759 10 1 0.000758179 -0.000427388 0.001148738 11 1 0.000302823 0.000422313 -0.000041919 12 1 -0.003491007 -0.000890160 0.001127694 13 6 -0.040435454 0.020811899 0.034858142 14 6 -0.003841474 -0.000000179 -0.001475052 15 6 -0.040434922 -0.020810633 0.034857125 16 1 0.003308359 -0.002754099 -0.002430382 17 1 -0.000325004 -0.000000064 -0.000225957 18 1 -0.000062273 -0.000000006 -0.000063358 19 1 0.003308200 0.002754211 -0.002430294 20 8 -0.001319411 -0.002106329 -0.002596780 21 8 -0.001321004 0.002106076 -0.002596458 22 1 -0.001209078 0.000197407 -0.000170976 23 1 -0.001209109 -0.000197451 -0.000170974 ------------------------------------------------------------------- Cartesian Forces: Max 0.041695324 RMS 0.014119714 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 = 0.000011432 at pt 45 Maximum DWI gradient std dev = 0.003375990 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28916 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630073 0.677777 1.466938 2 6 0 -0.951950 1.334390 0.210022 3 6 0 -2.122766 0.771751 -0.577898 4 6 0 -2.122755 -0.771754 -0.577904 5 6 0 -0.951928 -1.334390 0.210011 6 6 0 -0.630070 -0.677780 1.466937 7 1 0 -0.249343 1.267761 2.293210 8 1 0 -0.870082 2.423716 0.187050 9 1 0 -3.080769 1.144013 -0.166232 10 1 0 -3.080751 -1.144032 -0.166238 11 1 0 -0.870072 -2.423719 0.187047 12 1 0 -0.249343 -1.267766 2.293209 13 6 0 0.507773 0.743833 -0.892822 14 6 0 2.360226 0.000018 0.321316 15 6 0 0.507777 -0.743859 -0.892801 16 1 0 0.342491 1.361137 -1.768670 17 1 0 3.405647 0.000023 -0.013189 18 1 0 2.199092 0.000032 1.407637 19 1 0 0.342528 -1.361179 -1.768646 20 8 0 1.710682 1.161507 -0.251718 21 8 0 1.710703 -1.161495 -0.251689 22 1 0 -2.079942 -1.153217 -1.616480 23 1 0 -2.079955 1.153222 -1.616471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454161 0.000000 3 C 2.533440 1.519274 0.000000 4 C 2.917297 2.535243 1.543505 0.000000 5 C 2.394216 2.668780 2.535249 1.519278 0.000000 6 C 1.355557 2.394216 2.917299 2.533439 1.454164 7 H 1.084326 2.199493 3.463958 3.989059 3.406543 8 H 2.178077 1.092640 2.209832 3.516444 3.759067 9 H 2.981699 2.170180 1.107166 2.181153 3.288769 10 H 3.462957 3.288760 2.181152 1.107166 2.170181 11 H 3.363777 3.759071 3.516448 2.209831 1.092641 12 H 2.147747 3.406544 3.989060 3.463956 2.199495 13 C 2.620597 1.922450 2.649470 3.052189 2.768750 14 C 3.273179 3.572596 4.636958 4.636955 3.572590 15 C 2.980624 2.768779 3.052211 2.649460 1.922409 16 H 3.447031 2.364639 2.800501 3.470531 3.585605 17 H 4.351686 4.562785 5.610509 5.610506 4.562777 18 H 2.909816 3.625445 4.818335 4.818339 3.625454 19 H 3.946175 3.585651 3.470583 2.800519 2.364617 20 O 2.943962 2.707896 3.866992 4.305710 3.678612 21 O 3.437417 3.678632 4.305733 3.867003 2.707888 22 H 3.868090 3.285828 2.187689 1.107242 2.154369 23 H 3.440293 2.154367 1.107243 2.187690 3.285832 6 7 8 9 10 6 C 0.000000 7 H 2.147746 0.000000 8 H 3.363777 2.481423 0.000000 9 H 3.462960 3.752485 2.578679 0.000000 10 H 2.981692 4.458980 4.211971 2.288045 0.000000 11 H 2.178077 4.295143 4.847435 4.211970 2.578665 12 H 1.084325 2.535527 4.295144 4.458979 3.752473 13 C 2.980627 3.316403 2.426235 3.683166 4.119401 14 C 3.273184 3.507904 4.040697 5.581295 5.581290 15 C 2.620577 3.843242 3.619130 4.119420 3.683147 16 H 3.946164 4.105832 2.534610 3.785982 4.534562 17 H 4.351690 4.503953 4.918967 6.588302 6.588296 18 H 2.909829 2.895896 4.096816 5.626960 5.626962 19 H 3.447024 4.874455 4.429515 4.534609 3.785988 20 O 3.437423 3.213977 2.906206 4.792245 5.317955 21 O 2.943955 4.027353 4.439221 5.317976 4.792247 22 H 3.440295 4.949536 4.184607 2.895192 1.762075 23 H 3.868093 4.318549 2.516076 1.762074 2.895194 11 12 13 14 15 11 H 0.000000 12 H 2.481421 0.000000 13 C 3.619110 3.843247 0.000000 14 C 4.040712 3.507918 2.336445 0.000000 15 C 2.426204 3.316379 1.487692 2.336450 0.000000 16 H 4.429477 4.874450 1.084201 3.208105 2.285929 17 H 4.918982 4.503967 3.118442 1.097633 3.118449 18 H 4.096849 2.895925 2.950578 1.098206 2.950581 19 H 2.534585 4.105813 2.285924 3.208100 1.084203 20 O 4.439217 4.027371 1.425642 1.448907 2.342730 21 O 2.906216 3.213966 2.342727 1.448906 1.425649 22 H 2.516082 4.318550 3.289186 4.979969 2.718009 23 H 4.184614 4.949537 2.718015 4.979971 3.289221 16 17 18 19 20 16 H 0.000000 17 H 3.783816 0.000000 18 H 3.922817 1.864007 0.000000 19 H 2.722316 3.783807 3.922817 0.000000 20 O 2.052545 2.068537 2.083513 3.246053 0.000000 21 O 3.246060 2.068536 2.083514 2.052543 2.323002 22 H 3.494756 5.830282 5.365202 2.436137 4.646434 23 H 2.436112 5.830284 5.365195 3.494824 4.028840 21 22 23 21 O 0.000000 22 H 4.028859 0.000000 23 H 4.646464 2.306439 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746246 1.0991540 1.0085391 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0746135131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.429540046031E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.45D-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 0.003530913 -0.006710181 0.006544666 2 6 0.044687113 -0.013480767 -0.039612528 3 6 -0.000528916 0.000000241 -0.000100268 4 6 -0.000528576 -0.000000739 -0.000100354 5 6 0.044686908 0.013480136 -0.039611492 6 6 0.003531391 0.006710287 0.006544290 7 1 -0.003806641 0.000969180 0.001118380 8 1 0.000494963 -0.000529520 -0.000206091 9 1 0.000984532 0.000506659 0.001415641 10 1 0.000984577 -0.000506724 0.001415617 11 1 0.000494845 0.000529496 -0.000205959 12 1 -0.003806474 -0.000969178 0.001118276 13 6 -0.042369445 0.019978256 0.036727372 14 6 -0.004491481 -0.000000192 -0.001634320 15 6 -0.042368560 -0.019976699 0.036726003 16 1 0.003034723 -0.002960461 -0.002019822 17 1 -0.000380571 -0.000000064 -0.000255742 18 1 -0.000080791 -0.000000009 -0.000070109 19 1 0.003034539 0.002960573 -0.002019748 20 8 -0.002152948 -0.002321815 -0.002717685 21 8 -0.002154613 0.002321571 -0.002717382 22 1 -0.001397724 0.000194624 -0.000169372 23 1 -0.001397765 -0.000194673 -0.000169373 ------------------------------------------------------------------- Cartesian Forces: Max 0.044687113 RMS 0.014709712 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 = 0.000008363 at pt 45 Maximum DWI gradient std dev = 0.002544082 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54699 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629023 0.675909 1.468777 2 6 0 -0.937815 1.330093 0.197742 3 6 0 -2.122805 0.771737 -0.577949 4 6 0 -2.122794 -0.771741 -0.577955 5 6 0 -0.937793 -1.330093 0.197731 6 6 0 -0.629020 -0.675913 1.468775 7 1 0 -0.263777 1.271483 2.297336 8 1 0 -0.867882 2.421659 0.185971 9 1 0 -3.076757 1.145998 -0.160543 10 1 0 -3.076740 -1.146017 -0.160548 11 1 0 -0.867873 -2.421662 0.185968 12 1 0 -0.263777 -1.271488 2.297334 13 6 0 0.494520 0.749808 -0.881266 14 6 0 2.358745 0.000018 0.320791 15 6 0 0.494524 -0.749833 -0.881244 16 1 0 0.352924 1.350231 -1.775615 17 1 0 3.404147 0.000023 -0.014180 18 1 0 2.198756 0.000032 1.407369 19 1 0 0.352960 -1.350273 -1.775591 20 8 0 1.710079 1.160948 -0.252355 21 8 0 1.710099 -1.160936 -0.252325 22 1 0 -2.085386 -1.152537 -1.617090 23 1 0 -2.085399 1.152543 -1.617081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462477 0.000000 3 C 2.535676 1.522386 0.000000 4 C 2.918245 2.534479 1.543477 0.000000 5 C 2.394774 2.660186 2.534486 1.522390 0.000000 6 C 1.351822 2.394774 2.918247 2.535675 1.462480 7 H 1.083800 2.205914 3.460201 3.987230 3.410401 8 H 2.179515 1.093868 2.209219 3.515137 3.752422 9 H 2.977762 2.176542 1.106492 2.182201 3.291588 10 H 3.459109 3.291579 2.182200 1.106492 2.176543 11 H 3.361190 3.752425 3.515141 2.209218 1.093869 12 H 2.147619 3.410401 3.987230 3.460199 2.205916 13 C 2.605861 1.884827 2.634933 3.042604 2.746223 14 C 3.271309 3.556902 4.635469 4.635466 3.556895 15 C 2.969461 2.746252 3.042626 2.634923 1.884787 16 H 3.456155 2.358082 2.810390 3.473662 3.569899 17 H 4.349994 4.546056 5.608972 5.608969 4.546048 18 H 2.908078 3.615292 4.817977 4.817980 3.615301 19 H 3.949130 3.569944 3.473713 2.810407 2.358060 20 O 2.944309 2.691197 3.866329 4.304906 3.663208 21 O 3.436232 3.663228 4.304929 3.866339 2.691189 22 H 3.871277 3.282375 2.187246 1.107342 2.154546 23 H 3.445392 2.154543 1.107342 2.187247 3.282380 6 7 8 9 10 6 C 0.000000 7 H 2.147618 0.000000 8 H 3.361190 2.479054 0.000000 9 H 3.459112 3.737616 2.574202 0.000000 10 H 2.977755 4.449523 4.210397 2.292015 0.000000 11 H 2.179515 4.296757 4.843321 4.210396 2.574186 12 H 1.083799 2.542971 4.296759 4.449523 3.737604 13 C 2.969464 3.309179 2.406288 3.664755 4.107004 14 C 3.271314 3.521502 4.036539 5.575809 5.575803 15 C 2.605842 3.842409 3.612957 4.107023 3.664736 16 H 3.949119 4.120128 2.546791 3.796430 4.538974 17 H 4.349998 4.518117 4.914734 6.583069 6.583063 18 H 2.908090 2.910790 4.093942 5.621621 5.621623 19 H 3.456148 4.882898 4.423308 4.539021 3.796435 20 O 3.436238 3.226337 2.903000 4.787741 5.314523 21 O 2.944302 4.039013 4.435435 5.314543 4.787742 22 H 3.445394 4.951450 4.184283 2.896137 1.761913 23 H 3.871279 4.319156 2.518730 1.761913 2.896139 11 12 13 14 15 11 H 0.000000 12 H 2.479052 0.000000 13 C 3.612938 3.842414 0.000000 14 C 4.036555 3.521516 2.341465 0.000000 15 C 2.406258 3.309155 1.499640 2.341471 0.000000 16 H 4.423271 4.882893 1.086471 3.200205 2.286967 17 H 4.914750 4.518130 3.127290 1.097757 3.127297 18 H 4.093975 2.910819 2.950327 1.098294 2.950331 19 H 2.546766 4.120107 2.286962 3.200199 1.086473 20 O 4.435432 4.039030 1.429038 1.448110 2.350353 21 O 2.903010 3.226324 2.350349 1.448108 1.429045 22 H 2.518736 4.319157 3.288809 4.983379 2.712854 23 H 4.184291 4.951452 2.712859 4.983380 3.288844 16 17 18 19 20 16 H 0.000000 17 H 3.773019 0.000000 18 H 3.919378 1.863805 0.000000 19 H 2.700504 3.773010 3.919377 0.000000 20 O 2.048907 2.067447 2.083558 3.235468 0.000000 21 O 3.235475 2.067447 2.083559 2.048905 2.321884 22 H 3.497761 5.833753 5.369324 2.451479 4.649760 23 H 2.451455 5.833756 5.369317 3.497829 4.033386 21 22 23 21 O 0.000000 22 H 4.033405 0.000000 23 H 4.649791 2.305080 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791417 1.1028000 1.0113078 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3153973358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.524074487947E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003243419 -0.005166045 0.005283356 2 6 0.046272042 -0.014141721 -0.039358348 3 6 0.000302026 -0.000082199 -0.000231659 4 6 0.000302372 0.000081676 -0.000231720 5 6 0.046271269 0.014140849 -0.039356862 6 6 0.003243919 0.005166121 0.005282987 7 1 -0.004025284 0.001013398 0.001057091 8 1 0.000695407 -0.000617532 -0.000376627 9 1 0.001203124 0.000564135 0.001662945 10 1 0.001203162 -0.000564199 0.001662913 11 1 0.000695283 0.000617500 -0.000376487 12 1 -0.004025111 -0.001013399 0.001056996 13 6 -0.042889742 0.018547532 0.037466813 14 6 -0.005063551 -0.000000192 -0.001748439 15 6 -0.042888420 -0.018545663 0.037465052 16 1 0.002617710 -0.003049837 -0.001546502 17 1 -0.000431074 -0.000000065 -0.000280604 18 1 -0.000101238 -0.000000012 -0.000075569 19 1 0.002617511 0.003049945 -0.001546454 20 8 -0.003069724 -0.002474823 -0.002752673 21 8 -0.003071444 0.002474587 -0.002752404 22 1 -0.001550800 0.000173146 -0.000151902 23 1 -0.001550854 -0.000173203 -0.000151905 ------------------------------------------------------------------- Cartesian Forces: Max 0.046272042 RMS 0.014866544 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 = 0.000006538 at pt 45 Maximum DWI gradient std dev = 0.002017838 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 = 1.80481 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628071 0.674486 1.470215 2 6 0 -0.923356 1.325654 0.185667 3 6 0 -2.122571 0.771699 -0.578035 4 6 0 -2.122560 -0.771703 -0.578041 5 6 0 -0.923335 -1.325654 0.185656 6 6 0 -0.628067 -0.674489 1.470214 7 1 0 -0.278894 1.275322 2.301174 8 1 0 -0.864947 2.419312 0.184276 9 1 0 -3.071965 1.148157 -0.153977 10 1 0 -3.071947 -1.148177 -0.153983 11 1 0 -0.864938 -2.419314 0.184273 12 1 0 -0.278893 -1.275327 2.301171 13 6 0 0.481268 0.755293 -0.869613 14 6 0 2.357096 0.000018 0.320236 15 6 0 0.481273 -0.755317 -0.869593 16 1 0 0.361688 1.339127 -1.780768 17 1 0 3.402467 0.000022 -0.015257 18 1 0 2.198340 0.000032 1.407083 19 1 0 0.361724 -1.339169 -1.780744 20 8 0 1.709257 1.160360 -0.252992 21 8 0 1.709277 -1.160348 -0.252963 22 1 0 -2.091336 -1.151967 -1.617614 23 1 0 -2.091350 1.151972 -1.617605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470129 0.000000 3 C 2.537382 1.525851 0.000000 4 C 2.918957 2.533820 1.543402 0.000000 5 C 2.395378 2.651308 2.533827 1.525855 0.000000 6 C 1.348975 2.395377 2.918959 2.537381 1.470132 7 H 1.083245 2.212066 3.455810 3.984883 3.414059 8 H 2.180405 1.095217 2.208475 3.513586 3.745421 9 H 2.972370 2.182517 1.105846 2.183360 3.294192 10 H 3.454366 3.294183 2.183359 1.105845 2.182518 11 H 3.358772 3.745424 3.513590 2.208474 1.095219 12 H 2.148065 3.414059 3.984883 3.455808 2.212068 13 C 2.590745 1.847132 2.620165 3.032597 2.723388 14 C 3.269340 3.540732 4.633551 4.633548 3.540727 15 C 2.957986 2.723416 3.032620 2.620155 1.847094 16 H 3.462696 2.349125 2.817816 3.474715 3.552347 17 H 4.348191 4.528842 5.606981 5.606978 4.528835 18 H 2.906454 3.604736 4.817306 4.817309 3.604745 19 H 3.950093 3.552391 3.474765 2.817832 2.349103 20 O 2.944252 2.674022 3.865180 4.303643 3.647357 21 O 3.434989 3.647377 4.303665 3.865189 2.674015 22 H 3.874502 3.279421 2.186822 1.107379 2.155499 23 H 3.450190 2.155496 1.107379 2.186823 3.279427 6 7 8 9 10 6 C 0.000000 7 H 2.148064 0.000000 8 H 3.358773 2.476576 0.000000 9 H 3.454370 3.720911 2.569275 0.000000 10 H 2.972363 4.438725 4.208591 2.296334 0.000000 11 H 2.180405 4.298261 4.838626 4.208590 2.569259 12 H 1.083245 2.550649 4.298263 4.438725 3.720900 13 C 2.957988 3.301843 2.385778 3.645811 4.093978 14 C 3.269344 3.535386 4.031505 5.569363 5.569357 15 C 2.590726 3.841238 3.605720 4.093997 3.645793 16 H 3.950083 4.132392 2.555941 3.804326 4.541251 17 H 4.348194 4.532621 4.909541 6.576908 6.576902 18 H 2.906466 2.926167 4.090465 5.615266 5.615268 19 H 3.462688 4.889581 4.414997 4.541297 3.804330 20 O 3.434996 3.238784 2.898740 4.782263 5.310278 21 O 2.944244 4.050793 4.430775 5.310298 4.782263 22 H 3.450191 4.953138 4.183882 2.897315 1.761768 23 H 3.874504 4.319379 2.521307 1.761768 2.897317 11 12 13 14 15 11 H 0.000000 12 H 2.476573 0.000000 13 C 3.605700 3.841241 0.000000 14 C 4.031521 3.535399 2.346255 0.000000 15 C 2.385750 3.301819 1.510610 2.346260 0.000000 16 H 4.414961 4.889575 1.088745 3.192034 2.287190 17 H 4.909557 4.532633 3.135883 1.097887 3.135889 18 H 4.090498 2.926195 2.949933 1.098381 2.949937 19 H 2.555916 4.132372 2.287186 3.192029 1.088747 20 O 4.430773 4.050810 1.432571 1.447300 2.357532 21 O 2.898750 3.238771 2.357529 1.447299 1.432577 22 H 2.521313 4.319381 3.288683 4.987071 2.708355 23 H 4.183890 4.953139 2.708359 4.987073 3.288717 16 17 18 19 20 16 H 0.000000 17 H 3.762521 0.000000 18 H 3.915209 1.863591 0.000000 19 H 2.678296 3.762512 3.915209 0.000000 20 O 2.044994 2.066364 2.083606 3.224517 0.000000 21 O 3.224525 2.066363 2.083607 2.044992 2.320708 22 H 3.499928 5.837508 5.373753 2.465595 4.653338 23 H 2.465572 5.837511 5.373746 3.499995 4.038175 21 22 23 21 O 0.000000 22 H 4.038193 0.000000 23 H 4.653368 2.303938 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840691 1.1067049 1.0142446 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5887511769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.618425750323E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002898666 -0.003889856 0.003982590 2 6 0.046600378 -0.014329106 -0.038179564 3 6 0.001211677 -0.000152623 -0.000320392 4 6 0.001211997 0.000152073 -0.000320428 5 6 0.046598960 0.014327972 -0.038177597 6 6 0.002899172 0.003889904 0.003982271 7 1 -0.004162873 0.001027881 0.000959214 8 1 0.000888553 -0.000678329 -0.000536203 9 1 0.001404427 0.000597651 0.001881011 10 1 0.001404450 -0.000597710 0.001880965 11 1 0.000888425 0.000678285 -0.000536056 12 1 -0.004162695 -0.001027881 0.000959129 13 6 -0.042208487 0.016777003 0.037233856 14 6 -0.005556409 -0.000000191 -0.001821833 15 6 -0.042206713 -0.016774826 0.037231693 16 1 0.002128117 -0.003041283 -0.001079421 17 1 -0.000476436 -0.000000063 -0.000301267 18 1 -0.000123402 -0.000000017 -0.000079937 19 1 0.002127924 0.003041398 -0.001079414 20 8 -0.004016978 -0.002568620 -0.002719433 21 8 -0.004018715 0.002568403 -0.002719205 22 1 -0.001664984 0.000136392 -0.000119987 23 1 -0.001665054 -0.000136456 -0.000119993 ------------------------------------------------------------------- Cartesian Forces: Max 0.046600378 RMS 0.014661871 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= -0.0010663405 Current lowest Hessian eigenvalue = 0.0005782476 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001686094 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06265 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627212 0.673395 1.471278 2 6 0 -0.908623 1.321120 0.173799 3 6 0 -2.122035 0.771640 -0.578142 4 6 0 -2.122024 -0.771645 -0.578148 5 6 0 -0.908602 -1.321120 0.173789 6 6 0 -0.627208 -0.673399 1.471277 7 1 0 -0.294764 1.279265 2.304691 8 1 0 -0.861242 2.416727 0.181976 9 1 0 -3.066343 1.150452 -0.146487 10 1 0 -3.066325 -1.150472 -0.146493 11 1 0 -0.861233 -2.416729 0.181974 12 1 0 -0.294762 -1.279270 2.304688 13 6 0 0.468078 0.760315 -0.857895 14 6 0 2.355262 0.000018 0.319650 15 6 0 0.468084 -0.760339 -0.857875 16 1 0 0.368766 1.327912 -1.784317 17 1 0 3.400584 0.000022 -0.016431 18 1 0 2.197827 0.000032 1.406776 19 1 0 0.368801 -1.327953 -1.784293 20 8 0 1.708189 1.159742 -0.253630 21 8 0 1.708208 -1.159730 -0.253601 22 1 0 -2.097790 -1.151545 -1.618010 23 1 0 -2.097804 1.151550 -1.618001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477225 0.000000 3 C 2.538558 1.529612 0.000000 4 C 2.919376 2.533265 1.543285 0.000000 5 C 2.395987 2.642240 2.533272 1.529616 0.000000 6 C 1.346794 2.395986 2.919378 2.538557 1.477228 7 H 1.082671 2.217945 3.450700 3.981943 3.417535 8 H 2.180888 1.096661 2.207643 3.511847 3.738156 9 H 2.965486 2.188028 1.105233 2.184610 3.296527 10 H 3.448616 3.296518 2.184609 1.105233 2.188028 11 H 3.356478 3.738159 3.511851 2.207642 1.096663 12 H 2.148953 3.417535 3.981944 3.450698 2.217946 13 C 2.575318 1.809475 2.605202 3.022216 2.700370 14 C 3.267237 3.524135 4.631158 4.631155 3.524130 15 C 2.946222 2.700397 3.022239 2.605193 1.809439 16 H 3.466882 2.337945 2.822833 3.473761 3.533160 17 H 4.346246 4.511181 5.604484 5.604480 4.511174 18 H 2.904897 3.593820 4.816274 4.816277 3.593829 19 H 3.949200 3.533203 3.473810 2.822848 2.337924 20 O 2.943797 2.656397 3.863489 4.301871 3.631110 21 O 3.433620 3.631129 4.301893 3.863499 2.656390 22 H 3.877720 3.277006 2.186448 1.107350 2.157189 23 H 3.454696 2.157186 1.107351 2.186449 3.277013 6 7 8 9 10 6 C 0.000000 7 H 2.148952 0.000000 8 H 3.356478 2.473992 0.000000 9 H 3.448618 3.702232 2.563944 0.000000 10 H 2.965479 4.426452 4.206565 2.300923 0.000000 11 H 2.180888 4.299673 4.833456 4.206563 2.563928 12 H 1.082670 2.558535 4.299674 4.426451 3.702221 13 C 2.946223 3.294417 2.364767 3.626353 4.080344 14 C 3.267241 3.549577 4.025585 5.561886 5.561881 15 C 2.575300 3.839758 3.597519 4.080363 3.626336 16 H 3.949190 4.142780 2.562176 3.809718 4.541443 17 H 4.346249 4.547490 4.903365 6.569745 6.569739 18 H 2.904909 2.942057 4.086375 5.607814 5.607816 19 H 3.466873 4.894659 4.404753 4.541487 3.809721 20 O 3.433626 3.251325 2.893396 4.775743 5.305144 21 O 2.943788 4.062690 4.425251 5.305163 4.775743 22 H 3.454697 4.954526 4.183487 2.898735 1.761654 23 H 3.877722 4.319118 2.523822 1.761653 2.898737 11 12 13 14 15 11 H 0.000000 12 H 2.473989 0.000000 13 C 3.597501 3.839761 0.000000 14 C 4.025601 3.549589 2.350772 0.000000 15 C 2.364741 3.294394 1.520655 2.350776 0.000000 16 H 4.404718 4.894654 1.091003 3.183732 2.286690 17 H 4.903381 4.547501 3.144153 1.098020 3.144159 18 H 4.086408 2.942084 2.949373 1.098467 2.949377 19 H 2.562152 4.142759 2.286686 3.183726 1.091005 20 O 4.425249 4.062707 1.436159 1.446483 2.364251 21 O 2.893407 3.251311 2.364248 1.446482 1.436165 22 H 2.523828 4.319119 3.288870 4.991022 2.704544 23 H 4.183496 4.954527 2.704548 4.991024 3.288904 16 17 18 19 20 16 H 0.000000 17 H 3.752417 0.000000 18 H 3.910475 1.863369 0.000000 19 H 2.655865 3.752408 3.910474 0.000000 20 O 2.040916 2.065288 2.083656 3.213334 0.000000 21 O 3.213341 2.065287 2.083657 2.040914 2.319472 22 H 3.501323 5.841514 5.378456 2.478475 4.657151 23 H 2.478454 5.841517 5.378450 3.501389 4.043162 21 22 23 21 O 0.000000 22 H 4.043180 0.000000 23 H 4.657181 2.303096 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893796 1.1108750 1.0173572 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8947114141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.710495883298E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 0.002513973 -0.002881216 0.002727685 2 6 0.045738080 -0.014040270 -0.036193398 3 6 0.002147280 -0.000207170 -0.000356086 4 6 0.002147536 0.000206592 -0.000356095 5 6 0.045735979 0.014038867 -0.036190943 6 6 0.002514461 0.002881237 0.002727452 7 1 -0.004227561 0.001016260 0.000836498 8 1 0.001062068 -0.000706462 -0.000672411 9 1 0.001580474 0.000606258 0.002061885 10 1 0.001580477 -0.000606310 0.002061821 11 1 0.001061937 0.000706400 -0.000672258 12 1 -0.004227379 -0.001016258 0.000836429 13 6 -0.040433385 0.014795483 0.036090381 14 6 -0.005967432 -0.000000187 -0.001857668 15 6 -0.040431166 -0.014793016 0.036087821 16 1 0.001618731 -0.002952653 -0.000660783 17 1 -0.000516257 -0.000000061 -0.000317941 18 1 -0.000147008 -0.000000021 -0.000083327 19 1 0.001618561 0.002952785 -0.000660825 20 8 -0.004946141 -0.002602543 -0.002628837 21 8 -0.004947861 0.002602356 -0.002628653 22 1 -0.001737640 0.000087965 -0.000075370 23 1 -0.001737728 -0.000088038 -0.000075378 ------------------------------------------------------------------- Cartesian Forces: Max 0.045738080 RMS 0.014124966 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 = 0.000005272 at pt 29 Maximum DWI gradient std dev = 0.001487474 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32049 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626446 0.672553 1.471987 2 6 0 -0.893657 1.316542 0.162146 3 6 0 -2.121162 0.771564 -0.578257 4 6 0 -2.121151 -0.771568 -0.578263 5 6 0 -0.893637 -1.316543 0.162136 6 6 0 -0.626442 -0.672557 1.471985 7 1 0 -0.311517 1.283310 2.307867 8 1 0 -0.856724 2.413967 0.179086 9 1 0 -3.059820 1.152843 -0.137998 10 1 0 -3.059803 -1.152864 -0.138005 11 1 0 -0.856716 -2.413970 0.179084 12 1 0 -0.311515 -1.283316 2.307865 13 6 0 0.455014 0.764896 -0.846142 14 6 0 2.353216 0.000018 0.319030 15 6 0 0.455021 -0.764919 -0.846123 16 1 0 0.374192 1.316618 -1.786478 17 1 0 3.398465 0.000022 -0.017720 18 1 0 2.197193 0.000032 1.406443 19 1 0 0.374226 -1.316659 -1.786454 20 8 0 1.706844 1.159094 -0.254270 21 8 0 1.706863 -1.159082 -0.254241 22 1 0 -2.104758 -1.151315 -1.618232 23 1 0 -2.104773 1.151320 -1.618223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483849 0.000000 3 C 2.539189 1.533613 0.000000 4 C 2.919444 2.532815 1.543132 0.000000 5 C 2.396581 2.633085 2.532823 1.533617 0.000000 6 C 1.345110 2.396580 2.919446 2.539188 1.483851 7 H 1.082082 2.223536 3.444766 3.978322 3.420857 8 H 2.181088 1.098177 2.206776 3.509984 3.730731 9 H 2.957033 2.192977 1.104663 2.185931 3.298530 10 H 3.441721 3.298521 2.185929 1.104663 2.192978 11 H 3.354288 3.730733 3.509988 2.206775 1.098179 12 H 2.150185 3.420856 3.978323 3.444764 2.223538 13 C 2.559649 1.771968 2.590076 3.011496 2.677288 14 C 3.264966 3.507140 4.628226 4.628223 3.507136 15 C 2.934200 2.677315 3.011520 2.590068 1.771935 16 H 3.468961 2.324774 2.825540 3.470885 3.512553 17 H 4.344127 4.493093 5.601408 5.601404 4.493087 18 H 2.903364 3.582573 4.814820 4.814823 3.582583 19 H 3.946612 3.512593 3.470933 2.825554 2.324754 20 O 2.942945 2.638332 3.861189 4.299531 3.614508 21 O 3.432066 3.614525 4.299553 3.861197 2.638325 22 H 3.880896 3.275184 2.186156 1.107254 2.159590 23 H 3.458911 2.159586 1.107255 2.186157 3.275191 6 7 8 9 10 6 C 0.000000 7 H 2.150184 0.000000 8 H 3.354288 2.471304 0.000000 9 H 3.441724 3.681366 2.558243 0.000000 10 H 2.957026 4.412517 4.204329 2.305707 0.000000 11 H 2.181087 4.301028 4.827937 4.204327 2.558227 12 H 1.082081 2.566626 4.301029 4.412516 3.681356 13 C 2.934200 3.286959 2.343328 3.606388 4.066104 14 C 3.264970 3.564143 4.018763 5.553274 5.553269 15 C 2.559632 3.838031 3.588460 4.066124 3.606371 16 H 3.946603 4.151503 2.565691 3.812709 4.539617 17 H 4.344130 4.562801 4.896172 6.561472 6.561466 18 H 2.903375 2.958546 4.081654 5.599149 5.599151 19 H 3.468952 4.898321 4.392739 4.539661 3.812711 20 O 3.432073 3.264010 2.886934 4.768086 5.299017 21 O 2.942936 4.074744 4.418872 5.299036 4.768086 22 H 3.458912 4.955540 4.183202 2.900411 1.761586 23 H 3.880899 4.318261 2.526306 1.761585 2.900412 11 12 13 14 15 11 H 0.000000 12 H 2.471301 0.000000 13 C 3.588442 3.838033 0.000000 14 C 4.018780 3.564155 2.354960 0.000000 15 C 2.343304 3.286936 1.529815 2.354964 0.000000 16 H 4.392705 4.898315 1.093235 3.175396 2.285519 17 H 4.896188 4.562811 3.152018 1.098155 3.152024 18 H 4.081688 2.958573 2.948618 1.098549 2.948622 19 H 2.565668 4.151481 2.285516 3.175390 1.093237 20 O 4.418871 4.074760 1.439715 1.445658 2.370480 21 O 2.886945 3.263995 2.370478 1.445657 1.439721 22 H 2.526312 4.318261 3.289442 4.995207 2.701467 23 H 4.183211 4.955541 2.701470 4.995209 3.289476 16 17 18 19 20 16 H 0.000000 17 H 3.742748 0.000000 18 H 3.905315 1.863141 0.000000 19 H 2.633277 3.742738 3.905314 0.000000 20 O 2.036771 2.064215 2.083707 3.202000 0.000000 21 O 3.202008 2.064215 2.083708 2.036769 2.318176 22 H 3.502028 5.845741 5.383405 2.490181 4.661190 23 H 2.490161 5.845744 5.383399 3.502093 4.048314 21 22 23 21 O 0.000000 22 H 4.048331 0.000000 23 H 4.661220 2.302635 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950394 1.1153226 1.0206575 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2334603188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.798291055407E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 0.002092224 -0.002098837 0.001569197 2 6 0.043689600 -0.013261375 -0.033433116 3 6 0.003063813 -0.000242948 -0.000330628 4 6 0.003063969 0.000242340 -0.000330608 5 6 0.043686830 0.013259709 -0.033430213 6 6 0.002092669 0.002098831 0.001569082 7 1 -0.004221459 0.000980238 0.000698291 8 1 0.001205579 -0.000698012 -0.000776159 9 1 0.001723398 0.000589117 0.002197691 10 1 0.001723372 -0.000589160 0.002197604 11 1 0.001205445 0.000697933 -0.000776001 12 1 -0.004221275 -0.000980231 0.000698244 13 6 -0.037600635 0.012658526 0.034033312 14 6 -0.006289802 -0.000000177 -0.001856972 15 6 -0.037598016 -0.012655806 0.034030397 16 1 0.001128481 -0.002798323 -0.000315655 17 1 -0.000549621 -0.000000056 -0.000330245 18 1 -0.000171812 -0.000000026 -0.000085718 19 1 0.001128344 0.002798480 -0.000315751 20 8 -0.005808855 -0.002572452 -0.002486712 21 8 -0.005810527 0.002572308 -0.002486579 22 1 -0.001765808 0.000031354 -0.000019727 23 1 -0.001765915 -0.000031435 -0.000019735 ------------------------------------------------------------------- Cartesian Forces: Max 0.043689600 RMS 0.013259531 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 = 0.000005379 at pt 29 Maximum DWI gradient std dev = 0.001401551 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57832 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625781 0.671896 1.472354 2 6 0 -0.878487 1.311981 0.150726 3 6 0 -2.119901 0.771472 -0.578359 4 6 0 -2.119890 -0.771476 -0.578365 5 6 0 -0.878469 -1.311982 0.150718 6 6 0 -0.625777 -0.671900 1.472352 7 1 0 -0.329374 1.287471 2.310694 8 1 0 -0.851325 2.411106 0.175613 9 1 0 -3.052284 1.155292 -0.128381 10 1 0 -3.052266 -1.155313 -0.128388 11 1 0 -0.851318 -2.411109 0.175612 12 1 0 -0.329371 -1.287477 2.310691 13 6 0 0.442149 0.769040 -0.834394 14 6 0 2.350916 0.000018 0.318370 15 6 0 0.442156 -0.769061 -0.834376 16 1 0 0.378032 1.305221 -1.787482 17 1 0 3.396057 0.000022 -0.019150 18 1 0 2.196401 0.000031 1.406078 19 1 0 0.378066 -1.305261 -1.787458 20 8 0 1.705177 1.158413 -0.254914 21 8 0 1.705195 -1.158402 -0.254884 22 1 0 -2.112282 -1.151324 -1.618219 23 1 0 -2.112297 1.151328 -1.618210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490057 0.000000 3 C 2.539239 1.537798 0.000000 4 C 2.919098 2.532478 1.542948 0.000000 5 C 2.397154 2.623963 2.532487 1.537802 0.000000 6 C 1.343796 2.397153 2.919100 2.539238 1.490059 7 H 1.081482 2.228809 3.437858 3.973899 3.424057 8 H 2.181114 1.099742 2.205937 3.508072 3.723271 9 H 2.946853 2.197236 1.104145 2.187300 3.300123 10 H 3.433496 3.300115 2.187299 1.104145 2.197235 11 H 3.352213 3.723273 3.508076 2.205935 1.099744 12 H 2.151699 3.424056 3.973899 3.437857 2.228810 13 C 2.543816 1.734741 2.574813 3.000464 2.654266 14 C 3.262487 3.489756 4.624659 4.624655 3.489753 15 C 2.921961 2.654291 3.000488 2.574807 1.734711 16 H 3.469189 2.309878 2.826047 3.466158 3.490726 17 H 4.341795 4.474576 5.597647 5.597643 4.474571 18 H 2.901811 3.571003 4.812855 4.812858 3.571013 19 H 3.942491 3.490764 3.466205 2.826060 2.309859 20 O 2.941687 2.619818 3.858181 4.296537 3.597585 21 O 3.430276 3.597600 4.296558 3.858189 2.619813 22 H 3.884000 3.274032 2.185980 1.107086 2.162694 23 H 3.462827 2.162690 1.107086 2.185981 3.274040 6 7 8 9 10 6 C 0.000000 7 H 2.151699 0.000000 8 H 3.352213 2.468514 0.000000 9 H 3.433499 3.657978 2.552195 0.000000 10 H 2.946847 4.396642 4.201892 2.310605 0.000000 11 H 2.181113 4.302383 4.822215 4.201890 2.552179 12 H 1.081482 2.574948 4.302384 4.396641 3.657969 13 C 2.921960 3.279573 2.321545 3.585904 4.051236 14 C 3.262491 3.579224 4.010994 5.543357 5.543352 15 C 2.543800 3.836151 3.578636 4.051257 3.585889 16 H 3.942482 4.158820 2.566718 3.813419 4.535832 17 H 4.341798 4.578705 4.887895 6.551923 6.551917 18 H 2.901823 2.975798 4.076268 5.589086 5.589089 19 H 3.469180 4.900774 4.379090 4.535874 3.813421 20 O 3.430283 3.276949 2.879287 4.759144 5.291748 21 O 2.941677 4.087048 4.411634 5.291766 4.759144 22 H 3.462828 4.956091 4.183151 2.902361 1.761586 23 H 3.884003 4.316670 2.528812 1.761585 2.902362 11 12 13 14 15 11 H 0.000000 12 H 2.468511 0.000000 13 C 3.578619 3.836152 0.000000 14 C 4.011012 3.579234 2.358739 0.000000 15 C 2.321524 3.279551 1.538101 2.358743 0.000000 16 H 4.379058 4.900768 1.095436 3.167087 2.283675 17 H 4.887912 4.578714 3.159365 1.098290 3.159369 18 H 4.076302 2.975823 2.947624 1.098628 2.947628 19 H 2.566696 4.158799 2.283673 3.167081 1.095438 20 O 4.411634 4.087064 1.443138 1.444823 2.376164 21 O 2.879299 3.276934 2.376162 1.444822 1.443143 22 H 2.528818 4.316671 3.290486 4.999610 2.699202 23 H 4.183160 4.956093 2.699205 4.999612 3.290520 16 17 18 19 20 16 H 0.000000 17 H 3.733500 0.000000 18 H 3.899847 1.862914 0.000000 19 H 2.610482 3.733491 3.899847 0.000000 20 O 2.032641 2.063137 2.083757 3.190550 0.000000 21 O 3.190557 2.063137 2.083758 2.032639 2.316816 22 H 3.502132 5.850164 5.388575 2.500834 4.665456 23 H 2.500815 5.850168 5.388569 3.502196 4.053607 21 22 23 21 O 0.000000 22 H 4.053623 0.000000 23 H 4.665485 2.302651 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0010106 1.1200723 1.0241657 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6057705156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.879789019409E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.79D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001626682 -0.001493182 0.000542503 2 6 0.040417296 -0.011969871 -0.029886276 3 6 0.003918396 -0.000256613 -0.000234591 4 6 0.003918419 0.000255968 -0.000234537 5 6 0.040413940 0.011967984 -0.029883014 6 6 0.001627062 0.001493147 0.000542537 7 1 -0.004141083 0.000919285 0.000552395 8 1 0.001309465 -0.000649893 -0.000840047 9 1 0.001823656 0.000544868 0.002279062 10 1 0.001823594 -0.000544899 0.002278948 11 1 0.001309327 0.000649797 -0.000839886 12 1 -0.004140903 -0.000919270 0.000552373 13 6 -0.033701548 0.010383721 0.031015584 14 6 -0.006509417 -0.000000161 -0.001817645 15 6 -0.033698636 -0.010380817 0.031012407 16 1 0.000686062 -0.002587822 -0.000058502 17 1 -0.000574853 -0.000000051 -0.000337050 18 1 -0.000197662 -0.000000031 -0.000086902 19 1 0.000685964 0.002588012 -0.000058647 20 8 -0.006551640 -0.002470106 -0.002294745 21 8 -0.006553237 0.002470021 -0.002294670 22 1 -0.001745380 -0.000030027 0.000045356 23 1 -0.001745504 0.000029939 0.000045347 ------------------------------------------------------------------- Cartesian Forces: Max 0.040417296 RMS 0.012054625 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 = 0.000005699 at pt 19 Maximum DWI gradient std dev = 0.001440073 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83616 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625239 0.671380 1.472381 2 6 0 -0.863137 1.307518 0.139575 3 6 0 -2.118171 0.771369 -0.578416 4 6 0 -2.118159 -0.771374 -0.578422 5 6 0 -0.863120 -1.307521 0.139569 6 6 0 -0.625235 -0.671384 1.472379 7 1 0 -0.348695 1.291772 2.313174 8 1 0 -0.844926 2.408236 0.171545 9 1 0 -3.043550 1.157747 -0.117417 10 1 0 -3.043533 -1.157767 -0.117424 11 1 0 -0.844919 -2.408240 0.171545 12 1 0 -0.348690 -1.291777 2.313170 13 6 0 0.429582 0.772724 -0.822710 14 6 0 2.348287 0.000018 0.317659 15 6 0 0.429591 -0.772745 -0.822694 16 1 0 0.380360 1.293633 -1.787575 17 1 0 3.393278 0.000022 -0.020759 18 1 0 2.195392 0.000031 1.405668 19 1 0 0.380393 -1.293672 -1.787552 20 8 0 1.703121 1.157699 -0.255566 21 8 0 1.703138 -1.157688 -0.255537 22 1 0 -2.120443 -1.151634 -1.617886 23 1 0 -2.120459 1.151638 -1.617878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495874 0.000000 3 C 2.538624 1.542101 0.000000 4 C 2.918243 2.532270 1.542743 0.000000 5 C 2.397712 2.615039 2.532279 1.542105 0.000000 6 C 1.342764 2.397711 2.918245 2.538623 1.495876 7 H 1.080877 2.233703 3.429746 3.968489 3.427173 8 H 2.181079 1.101332 2.205205 3.506208 3.715939 9 H 2.934662 2.200608 1.103692 2.188694 3.301191 10 H 3.423654 3.301183 2.188693 1.103692 2.200607 11 H 3.350297 3.715940 3.506212 2.205203 1.101334 12 H 2.153461 3.427172 3.968489 3.429745 2.233703 13 C 2.527916 1.697976 2.559439 2.989131 2.631440 14 C 3.259750 3.471962 4.620301 4.620298 3.471960 15 C 2.909558 2.631464 2.989155 2.559434 1.697951 16 H 3.467815 2.293553 2.824444 3.459611 3.467871 17 H 4.339201 4.455595 5.593034 5.593030 4.455592 18 H 2.900193 3.559089 4.810236 4.810239 3.559100 19 H 3.936990 3.467907 3.459657 2.824457 2.293537 20 O 2.939994 2.600820 3.854316 4.292754 3.580368 21 O 3.428196 3.580381 4.292775 3.854324 2.600815 22 H 3.887000 3.273671 2.185966 1.106838 2.166520 23 H 3.466414 2.166517 1.106838 2.185966 3.273680 6 7 8 9 10 6 C 0.000000 7 H 2.153460 0.000000 8 H 3.350297 2.465625 0.000000 9 H 3.423656 3.631526 2.545815 0.000000 10 H 2.934657 4.378379 4.199256 2.315514 0.000000 11 H 2.181078 4.303824 4.816476 4.199254 2.545798 12 H 1.080877 2.583549 4.303824 4.378378 3.631518 13 C 2.909557 3.272444 2.299525 3.564875 4.035685 14 C 3.259753 3.595055 4.002184 5.531866 5.531861 15 C 2.527902 3.834269 3.568129 4.035706 3.564861 16 H 3.936980 4.165052 2.565505 3.811962 4.530101 17 H 4.339204 4.595457 4.878407 6.540828 6.540823 18 H 2.900204 2.994083 4.070140 5.577330 5.577333 19 H 3.467806 4.902248 4.363897 4.530143 3.811964 20 O 3.428203 3.290341 2.870333 4.748681 5.283104 21 O 2.939984 4.099774 4.403504 5.283121 4.748680 22 H 3.466415 4.956063 4.183502 2.904613 1.761681 23 H 3.887003 4.314157 2.531414 1.761680 2.904614 11 12 13 14 15 11 H 0.000000 12 H 2.465622 0.000000 13 C 3.568113 3.834269 0.000000 14 C 4.002202 3.595065 2.361979 0.000000 15 C 2.299507 3.272424 1.545469 2.361982 0.000000 16 H 4.363866 4.902242 1.097603 3.158827 2.281082 17 H 4.878424 4.595465 3.166021 1.098423 3.166024 18 H 4.070174 2.994108 2.946321 1.098700 2.946325 19 H 2.565485 4.165032 2.281081 3.158821 1.097605 20 O 4.403505 4.099789 1.446291 1.443971 2.381202 21 O 2.870345 3.290325 2.381202 1.443971 1.446296 22 H 2.531419 4.314158 3.292126 5.004217 2.697881 23 H 4.183511 4.956065 2.697884 5.004220 3.292160 16 17 18 19 20 16 H 0.000000 17 H 3.724613 0.000000 18 H 3.894168 1.862693 0.000000 19 H 2.587306 3.724604 3.894168 0.000000 20 O 2.028601 2.062034 2.083801 3.178963 0.000000 21 O 3.178971 2.062034 2.083801 2.028600 2.315387 22 H 3.501735 5.854763 5.393946 2.510607 4.669966 23 H 2.510589 5.854768 5.393940 3.501799 4.059025 21 22 23 21 O 0.000000 22 H 4.059041 0.000000 23 H 4.669995 2.303273 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072500 1.1251686 1.0279161 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0134787647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.952871836486E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.92D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001102680 -0.001019151 -0.000319880 2 6 0.035863054 -0.010141950 -0.025525001 3 6 0.004663526 -0.000243086 -0.000054157 4 6 0.004663388 0.000242401 -0.000054064 5 6 0.035859308 0.010139924 -0.025521558 6 6 0.001102966 0.001019086 -0.000319682 7 1 -0.003976561 0.000830089 0.000405927 8 1 0.001363551 -0.000559841 -0.000856972 9 1 0.001868239 0.000471094 0.002293015 10 1 0.001868136 -0.000471113 0.002292874 11 1 0.001363412 0.000559732 -0.000856809 12 1 -0.003976388 -0.000830063 0.000405939 13 6 -0.028711621 0.007977599 0.026964377 14 6 -0.006600279 -0.000000136 -0.001732985 15 6 -0.028708615 -0.007974626 0.026961101 16 1 0.000313236 -0.002324773 0.000102796 17 1 -0.000589076 -0.000000044 -0.000336139 18 1 -0.000224491 -0.000000035 -0.000086436 19 1 0.000313177 0.002324997 0.000102610 20 8 -0.007107922 -0.002281439 -0.002050781 21 8 -0.007109422 0.002281427 -0.002050772 22 1 -0.001670078 -0.000092469 0.000118301 23 1 -0.001670218 0.000092377 0.000118295 ------------------------------------------------------------------- Cartesian Forces: Max 0.035863054 RMS 0.010494582 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 = 0.000006136 at pt 19 Maximum DWI gradient std dev = 0.001655071 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09398 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624871 0.670975 1.472049 2 6 0 -0.847622 1.303282 0.128767 3 6 0 -2.115831 0.771262 -0.578374 4 6 0 -2.115820 -0.771268 -0.578380 5 6 0 -0.847606 -1.303286 0.128762 6 6 0 -0.624867 -0.670978 1.472048 7 1 0 -0.370086 1.296244 2.315325 8 1 0 -0.837307 2.405490 0.166845 9 1 0 -3.033319 1.160123 -0.104731 10 1 0 -3.033302 -1.160144 -0.104739 11 1 0 -0.837301 -2.405495 0.166846 12 1 0 -0.370080 -1.296249 2.315322 13 6 0 0.417474 0.775883 -0.811202 14 6 0 2.345209 0.000018 0.316880 15 6 0 0.417484 -0.775903 -0.811187 16 1 0 0.381238 1.281694 -1.787039 17 1 0 3.389990 0.000021 -0.022606 18 1 0 2.194057 0.000031 1.405200 19 1 0 0.381271 -1.281732 -1.787017 20 8 0 1.700565 1.156949 -0.256233 21 8 0 1.700583 -1.156938 -0.256203 22 1 0 -2.129392 -1.152346 -1.617092 23 1 0 -2.129408 1.152350 -1.617083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501278 0.000000 3 C 2.537174 1.546431 0.000000 4 C 2.916719 2.532220 1.542530 0.000000 5 C 2.398277 2.606568 2.532229 1.546434 0.000000 6 C 1.341953 2.398276 2.916721 2.537174 1.501280 7 H 1.080274 2.238107 3.420048 3.961782 3.430253 8 H 2.181108 1.102914 2.204694 3.504532 3.708985 9 H 2.919952 2.202791 1.103329 2.190073 3.301551 10 H 3.411715 3.301544 2.190071 1.103329 2.202789 11 H 3.348633 3.708987 3.504537 2.204693 1.102915 12 H 2.155457 3.430252 3.961783 3.420047 2.238107 13 C 2.512115 1.661974 2.543985 2.977492 2.609004 14 C 3.256681 3.453701 4.614886 4.614883 3.453702 15 C 2.897089 2.609026 2.977516 2.543982 1.661954 16 H 3.465096 2.276154 2.820774 3.451204 3.444195 17 H 4.336275 4.436075 5.587285 5.587281 4.436073 18 H 2.898446 3.546766 4.806713 4.806716 3.546779 19 H 3.930254 3.444228 3.451250 2.820787 2.276141 20 O 2.937820 2.581259 3.849339 4.287959 3.562886 21 O 3.425763 3.562897 4.287979 3.849346 2.581256 22 H 3.889843 3.274305 2.186182 1.106494 2.171121 23 H 3.469596 2.171118 1.106494 2.186183 3.274315 6 7 8 9 10 6 C 0.000000 7 H 2.155457 0.000000 8 H 3.348633 2.462659 0.000000 9 H 3.411716 3.601112 2.539126 0.000000 10 H 2.919949 4.356980 4.196415 2.320267 0.000000 11 H 2.181107 4.305476 4.810985 4.196413 2.539110 12 H 1.080274 2.592493 4.305476 4.356978 3.601107 13 C 2.897086 3.265914 2.277425 3.543262 4.019346 14 C 3.256685 3.612037 3.992144 5.518347 5.518343 15 C 2.512103 3.832640 3.557008 4.019367 3.543252 16 H 3.930245 4.170623 2.562310 3.808430 4.522366 17 H 4.336278 4.613489 4.867464 6.527747 6.527742 18 H 2.898457 3.013855 4.063117 5.563376 5.563380 19 H 3.465088 4.903031 4.347196 4.522407 3.808432 20 O 3.425771 3.304528 2.859833 4.736309 5.272701 21 O 2.937809 4.113213 4.394399 5.272716 4.736308 22 H 3.469596 4.955266 4.184509 2.907204 1.761910 23 H 3.889846 4.310424 2.534223 1.761910 2.907204 11 12 13 14 15 11 H 0.000000 12 H 2.462655 0.000000 13 C 3.556993 3.832639 0.000000 14 C 3.992163 3.612046 2.364466 0.000000 15 C 2.277411 3.265896 1.551786 2.364468 0.000000 16 H 4.347168 4.903024 1.099735 3.150611 2.277566 17 H 4.867483 4.613497 3.171703 1.098553 3.171705 18 H 4.063152 3.013879 2.944593 1.098766 2.944597 19 H 2.562292 4.170603 2.277566 3.150606 1.099736 20 O 4.394402 4.113229 1.448974 1.443092 2.385412 21 O 2.859845 3.304511 2.385412 1.443091 1.448978 22 H 2.534229 4.310425 3.294549 5.009016 2.697734 23 H 4.184519 4.955268 2.697736 5.009020 3.294584 16 17 18 19 20 16 H 0.000000 17 H 3.715979 0.000000 18 H 3.888362 1.862494 0.000000 19 H 2.563426 3.715970 3.888362 0.000000 20 O 2.024736 2.060878 2.083831 3.167176 0.000000 21 O 3.167185 2.060879 2.083831 2.024734 2.313887 22 H 3.500957 5.859515 5.399484 2.519731 4.674757 23 H 2.519714 5.859520 5.399480 3.501020 4.064558 21 22 23 21 O 0.000000 22 H 4.064572 0.000000 23 H 4.674787 2.304696 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136977 1.1306909 1.0319679 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4600527137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.101533524235 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=5.69D-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 0.000497325 -0.000639514 -0.000977926 2 6 0.029985298 -0.007770799 -0.020344389 3 6 0.005236421 -0.000194360 0.000231980 4 6 0.005236109 0.000193635 0.000232108 5 6 0.029981489 0.007768782 -0.020341041 6 6 0.000497495 0.000639417 -0.000977555 7 1 -0.003709010 0.000705533 0.000265884 8 1 0.001355444 -0.000427305 -0.000818702 9 1 0.001837963 0.000364063 0.002219623 10 1 0.001837815 -0.000364070 0.002219457 11 1 0.001355310 0.000427191 -0.000818544 12 1 -0.003708854 -0.000705495 0.000265930 13 6 -0.022638409 0.005466896 0.021807496 14 6 -0.006516236 -0.000000104 -0.001589201 15 6 -0.022635628 -0.005464031 0.021804390 16 1 0.000027891 -0.002005494 0.000164994 17 1 -0.000587336 -0.000000037 -0.000323428 18 1 -0.000252183 -0.000000038 -0.000083425 19 1 0.000027864 0.002005750 0.000164786 20 8 -0.007383681 -0.001983538 -0.001748388 21 8 -0.007385066 0.001983616 -0.001748452 22 1 -0.001529937 -0.000151050 0.000197202 23 1 -0.001530086 0.000150955 0.000197200 ------------------------------------------------------------------- Cartesian Forces: Max 0.029985298 RMS 0.008574153 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 = 0.000006557 at pt 19 Maximum DWI gradient std dev = 0.002173845 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35176 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624802 0.670665 1.471311 2 6 0 -0.831962 1.299505 0.118458 3 6 0 -2.112619 0.771169 -0.578109 4 6 0 -2.112608 -0.771175 -0.578115 5 6 0 -0.831948 -1.299509 0.118455 6 6 0 -0.624798 -0.670669 1.471310 7 1 0 -0.394610 1.300903 2.317208 8 1 0 -0.828055 2.403095 0.161435 9 1 0 -3.021088 1.162244 -0.089666 10 1 0 -3.021072 -1.162265 -0.089675 11 1 0 -0.828050 -2.403101 0.161437 12 1 0 -0.394604 -1.300908 2.317206 13 6 0 0.406123 0.778372 -0.800115 14 6 0 2.341460 0.000017 0.316011 15 6 0 0.406134 -0.778390 -0.800102 16 1 0 0.380698 1.269165 -1.786262 17 1 0 3.385951 0.000021 -0.024774 18 1 0 2.192179 0.000031 1.404646 19 1 0 0.380730 -1.269200 -1.786241 20 8 0 1.697319 1.156171 -0.256921 21 8 0 1.697336 -1.156160 -0.256891 22 1 0 -2.139377 -1.153633 -1.615569 23 1 0 -2.139394 1.153636 -1.615561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506176 0.000000 3 C 2.534525 1.550621 0.000000 4 C 2.914208 2.532387 1.542344 0.000000 5 C 2.398899 2.599014 2.532395 1.550624 0.000000 6 C 1.341334 2.398897 2.914210 2.534525 1.506176 7 H 1.079690 2.241825 3.408083 3.953216 3.433355 8 H 2.181376 1.104434 2.204589 3.503284 3.702856 9 H 2.901807 2.203277 1.103101 2.191353 3.300890 10 H 3.396825 3.300884 2.191352 1.103101 2.203274 11 H 3.347404 3.702857 3.503289 2.204588 1.104435 12 H 2.157691 3.433354 3.953217 3.408083 2.241824 13 C 2.496755 1.627332 2.528517 2.965532 2.587312 14 C 3.253183 3.434865 4.607921 4.607918 3.434868 15 C 2.884772 2.587331 2.965557 2.528515 1.627317 16 H 3.461360 2.258190 2.815006 3.440810 3.420021 17 H 4.332918 4.415876 5.579885 5.579881 4.415877 18 H 2.896477 3.533884 4.801797 4.801800 3.533898 19 H 3.922476 3.420051 3.440855 2.815019 2.258180 20 O 2.935089 2.560999 3.842788 4.281749 3.545204 21 O 3.422908 3.545211 4.281767 3.842794 2.560999 22 H 3.892407 3.276289 2.186757 1.106031 2.176578 23 H 3.472179 2.176575 1.106031 2.186757 3.276301 6 7 8 9 10 6 C 0.000000 7 H 2.157690 0.000000 8 H 3.347403 2.459687 0.000000 9 H 3.396825 3.565200 2.532223 0.000000 10 H 2.901805 4.331119 4.193349 2.324509 0.000000 11 H 2.181375 4.307536 4.806196 4.193346 2.532208 12 H 1.079690 2.601811 4.307536 4.331116 3.565198 13 C 2.884768 3.260662 2.255549 3.521060 4.002057 14 C 3.253186 3.630864 3.980515 5.502023 5.502020 15 C 2.496745 3.831746 3.545367 4.002078 3.521052 16 H 3.922467 4.176192 2.557422 3.802895 4.512460 17 H 4.332921 4.633554 4.854615 6.511921 6.511917 18 H 2.896488 3.035872 4.054887 5.546337 5.546342 19 H 3.461353 4.903558 4.329014 4.512500 3.802898 20 O 3.422916 3.320129 2.847342 4.721374 5.259880 21 O 2.935079 4.127879 4.384164 5.259894 4.721374 22 H 3.472179 4.953353 4.186601 2.910169 1.762332 23 H 3.892410 4.304954 2.537415 1.762331 2.910168 11 12 13 14 15 11 H 0.000000 12 H 2.459683 0.000000 13 C 3.545354 3.831744 0.000000 14 C 3.980535 3.630872 2.365819 0.000000 15 C 2.255539 3.260647 1.556762 2.365821 0.000000 16 H 4.328988 4.903551 1.101820 3.142431 2.272803 17 H 4.854635 4.633561 3.175903 1.098680 3.175904 18 H 4.054922 3.035894 2.942241 1.098823 2.942246 19 H 2.557407 4.176174 2.272805 3.142425 1.101821 20 O 4.384168 4.127894 1.450856 1.442171 2.388458 21 O 2.847356 3.320111 2.388459 1.442171 1.450859 22 H 2.537420 4.304956 3.298057 5.013961 2.699152 23 H 4.186612 4.953355 2.699154 5.013966 3.298092 16 17 18 19 20 16 H 0.000000 17 H 3.707440 0.000000 18 H 3.882532 1.862346 0.000000 19 H 2.538365 3.707430 3.882532 0.000000 20 O 2.021174 2.059624 2.083831 3.155100 0.000000 21 O 3.155109 2.059625 2.083831 2.021173 2.312331 22 H 3.499980 5.864367 5.405092 2.528522 4.679889 23 H 2.528507 5.864373 5.405088 3.500042 4.070170 21 22 23 21 O 0.000000 22 H 4.070182 0.000000 23 H 4.679919 2.307269 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202356 1.1367801 1.0364226 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9510012713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.106503542406 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=4.68D-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 -0.000219974 -0.000325577 -0.001370784 2 6 0.022845437 -0.004914490 -0.014440671 3 6 0.005537077 -0.000098920 0.000654540 4 6 0.005536599 0.000098159 0.000654694 5 6 0.022842062 0.004912704 -0.014437806 6 6 -0.000219945 0.000325448 -0.001370264 7 1 -0.003305056 0.000533146 0.000139089 8 1 0.001268125 -0.000256618 -0.000714484 9 1 0.001703256 0.000219631 0.002026223 10 1 0.001703069 -0.000219630 0.002026044 11 1 0.001268007 0.000256514 -0.000714343 12 1 -0.003304926 -0.000533099 0.000139170 13 6 -0.015628712 0.002955604 0.015536694 14 6 -0.006174661 -0.000000070 -0.001360646 15 6 -0.015626600 -0.002953095 0.015534130 16 1 -0.000152774 -0.001616982 0.000130582 17 1 -0.000560753 -0.000000029 -0.000291182 18 1 -0.000280048 -0.000000039 -0.000076214 19 1 -0.000152786 0.001617254 0.000130381 20 8 -0.007229022 -0.001540649 -0.001376316 21 8 -0.007230283 0.001540833 -0.001376457 22 1 -0.001308973 -0.000197371 0.000278808 23 1 -0.001309118 0.000197274 0.000278814 ------------------------------------------------------------------- Cartesian Forces: Max 0.022845437 RMS 0.006332840 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 = 0.000006688 at pt 19 Maximum DWI gradient std dev = 0.003326686 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60942 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625376 0.670457 1.470070 2 6 0 -0.816243 1.296689 0.109025 3 6 0 -2.108000 0.771138 -0.577302 4 6 0 -2.107990 -0.771144 -0.577308 5 6 0 -0.816232 -1.296695 0.109024 6 6 0 -0.625372 -0.670461 1.470069 7 1 0 -0.424191 1.305638 2.319007 8 1 0 -0.816384 2.401515 0.155241 9 1 0 -3.006058 1.163654 -0.071089 10 1 0 -3.006044 -1.163674 -0.071101 11 1 0 -0.816379 -2.401521 0.155244 12 1 0 -0.424184 -1.305642 2.319005 13 6 0 0.396186 0.779897 -0.790133 14 6 0 2.336617 0.000017 0.315030 15 6 0 0.396199 -0.779913 -0.790121 16 1 0 0.378759 1.255815 -1.785928 17 1 0 3.380714 0.000021 -0.027348 18 1 0 2.189254 0.000030 1.403973 19 1 0 0.378792 -1.255848 -1.785909 20 8 0 1.693041 1.155414 -0.257630 21 8 0 1.693057 -1.155403 -0.257600 22 1 0 -2.150741 -1.155818 -1.612742 23 1 0 -2.150760 1.155819 -1.612733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.529831 1.554313 0.000000 4 C 2.910002 2.532904 1.542282 0.000000 5 C 2.399700 2.593384 2.532912 1.554315 0.000000 6 C 1.340917 2.399698 2.910004 2.529831 1.510311 7 H 1.079177 2.244505 3.392567 3.941680 3.436547 8 H 2.182160 1.105792 2.205227 3.502948 3.698499 9 H 2.878552 2.201234 1.103099 2.192311 3.298651 10 H 3.377399 3.298646 2.192310 1.103099 2.201231 11 H 3.346984 3.698500 3.502953 2.205226 1.105793 12 H 2.160124 3.436546 3.941681 3.392568 2.244503 13 C 2.482757 1.595476 2.513229 2.953290 2.567231 14 C 3.249155 3.415307 4.598424 4.598422 3.415312 15 C 2.873265 2.567247 2.953314 2.513230 1.595467 16 H 3.457232 2.240658 2.807073 3.428301 3.396197 17 H 4.329030 4.394814 5.569834 5.569831 4.394818 18 H 2.894130 3.520117 4.794419 4.794423 3.520133 19 H 3.914129 3.396223 3.428343 2.807087 2.240652 20 O 2.931756 2.539862 3.833768 4.273366 3.527567 21 O 3.419611 3.527571 4.273384 3.833774 2.539864 22 H 3.894322 3.280268 2.187949 1.105407 2.182943 23 H 3.473621 2.182941 1.105407 2.187950 3.280281 6 7 8 9 10 6 C 0.000000 7 H 2.160124 0.000000 8 H 3.346983 2.456958 0.000000 9 H 3.377397 3.521187 2.525510 0.000000 10 H 2.878553 4.298381 4.190038 2.327328 0.000000 11 H 2.182159 4.310303 4.803037 4.190035 2.525496 12 H 1.079177 2.611280 4.310303 4.298377 3.521188 13 C 2.873261 3.258246 2.234659 3.498508 3.983673 14 C 3.249159 3.652756 3.966628 5.481543 5.481542 15 C 2.482750 3.832654 3.533490 3.983693 3.498503 16 H 3.914120 4.183025 2.551301 3.795544 4.500162 17 H 4.329033 4.656964 4.839023 6.492057 6.492055 18 H 2.894140 3.061372 4.044789 5.524590 5.524598 19 H 3.457227 4.904725 4.309619 4.500200 3.795548 20 O 3.419620 3.338307 2.832039 4.702808 5.243508 21 O 2.931744 4.144679 4.372573 5.243519 4.702809 22 H 3.473621 4.949584 4.190572 2.913453 1.763027 23 H 3.894326 4.296750 2.541270 1.763026 2.913451 11 12 13 14 15 11 H 0.000000 12 H 2.456955 0.000000 13 C 3.533479 3.832651 0.000000 14 C 3.966649 3.652764 2.365348 0.000000 15 C 2.234654 3.258233 1.559810 2.365348 0.000000 16 H 4.309596 4.904717 1.103816 3.134367 2.266301 17 H 4.839043 4.656970 3.177649 1.098800 3.177649 18 H 4.044825 3.061393 2.938943 1.098869 2.938947 19 H 2.551290 4.183010 2.266303 3.134361 1.103816 20 O 4.372579 4.144694 1.451347 1.441204 2.389736 21 O 2.832053 3.338290 2.389739 1.441204 1.451349 22 H 2.541274 4.296752 3.303107 5.018829 2.702760 23 H 4.190583 4.949588 2.702762 5.018834 3.303142 16 17 18 19 20 16 H 0.000000 17 H 3.698831 0.000000 18 H 3.876900 1.862325 0.000000 19 H 2.511662 3.698821 3.876900 0.000000 20 O 2.018196 2.058204 2.083762 3.142781 0.000000 21 O 3.142791 2.058204 2.083762 2.018195 2.310817 22 H 3.499191 5.869108 5.410371 2.537426 4.685380 23 H 2.537412 5.869115 5.410368 3.499251 4.075673 21 22 23 21 O 0.000000 22 H 4.075683 0.000000 23 H 4.685409 2.311637 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265277 1.1436723 1.0414417 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4913975700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.chk" B after Tr= -0.000463 0.000000 0.000355 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) = -0.110037381001 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-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 -0.001070317 -0.000061246 -0.001396973 2 6 0.014854280 -0.001837903 -0.008220103 3 6 0.005376840 0.000053027 0.001240614 4 6 0.005376261 -0.000053800 0.001240765 5 6 0.014851925 0.001836636 -0.008218153 6 6 -0.001070427 0.000061094 -0.001396382 7 1 -0.002709253 0.000295782 0.000029495 8 1 0.001077662 -0.000067206 -0.000531732 9 1 0.001420229 0.000040777 0.001660041 10 1 0.001420026 -0.000040779 0.001659875 11 1 0.001077580 0.000067130 -0.000531623 12 1 -0.002709167 -0.000295734 0.000029599 13 6 -0.008256678 0.000754528 0.008415372 14 6 -0.005427488 -0.000000043 -0.001003133 15 6 -0.008255696 -0.000752667 0.008413764 16 1 -0.000209779 -0.001136775 0.000016034 17 1 -0.000492832 -0.000000024 -0.000224109 18 1 -0.000304844 -0.000000034 -0.000061665 19 1 -0.000209802 0.001137031 0.000015881 20 8 -0.006384624 -0.000908507 -0.000923409 21 8 -0.006385764 0.000908805 -0.000923622 22 1 -0.000984005 -0.000213565 0.000354724 23 1 -0.000984126 0.000213473 0.000354740 ------------------------------------------------------------------- Cartesian Forces: Max 0.014854280 RMS 0.003951278 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 = 0.000005908 at pt 28 Maximum DWI gradient std dev = 0.006046347 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86661 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627620 0.670392 1.468247 2 6 0 -0.800940 1.295988 0.101478 3 6 0 -2.100992 0.771315 -0.575013 4 6 0 -2.100982 -0.771322 -0.575019 5 6 0 -0.800932 -1.295995 0.101479 6 6 0 -0.627616 -0.670396 1.468247 7 1 0 -0.461539 1.309669 2.321283 8 1 0 -0.801064 2.401754 0.148607 9 1 0 -2.987599 1.163146 -0.047735 10 1 0 -2.987588 -1.163166 -0.047749 11 1 0 -0.801060 -2.401761 0.148612 12 1 0 -0.461531 -1.309672 2.321283 13 6 0 0.389219 0.780034 -0.783410 14 6 0 2.329965 0.000017 0.314022 15 6 0 0.389232 -0.780048 -0.783400 16 1 0 0.375768 1.242322 -1.787542 17 1 0 3.373619 0.000020 -0.030028 18 1 0 2.184013 0.000030 1.403187 19 1 0 0.375800 -1.242352 -1.787525 20 8 0 1.687306 1.154918 -0.258310 21 8 0 1.687320 -1.154906 -0.258281 22 1 0 -2.163335 -1.159346 -1.607336 23 1 0 -2.163355 1.159346 -1.607327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513099 0.000000 3 C 2.521096 1.556617 0.000000 4 C 2.902460 2.534073 1.542637 0.000000 5 C 2.400994 2.591983 2.534081 1.556618 0.000000 6 C 1.340788 2.400993 2.902461 2.521097 1.513099 7 H 1.078855 2.245644 3.371374 3.925157 3.439797 8 H 2.183838 1.106770 2.207209 3.504545 3.698050 9 H 2.847896 2.195765 1.103461 2.192323 3.294108 10 H 3.351064 3.294106 2.192322 1.103461 2.195763 11 H 3.348081 3.698050 3.504549 2.207208 1.106770 12 H 2.162385 3.439796 3.925158 3.371377 2.245643 13 C 2.473043 1.570259 2.498930 2.941298 2.551350 14 C 3.244834 3.395186 4.584611 4.584610 3.395194 15 C 2.864905 2.551361 2.941320 2.498932 1.570255 16 H 3.454570 2.226189 2.797572 3.414566 3.375807 17 H 4.324828 4.373073 5.555471 5.555469 4.373079 18 H 2.891175 3.504840 4.782198 4.782203 3.504857 19 H 3.907108 3.375828 3.414605 2.797586 2.226187 20 O 2.928250 2.518078 3.820818 4.261669 3.511089 21 O 3.416367 3.511090 4.261684 3.820824 2.518081 22 H 3.894300 3.287070 2.190212 1.104594 2.189717 23 H 3.472278 2.189716 1.104595 2.190213 3.287083 6 7 8 9 10 6 C 0.000000 7 H 2.162385 0.000000 8 H 3.348080 2.455290 0.000000 9 H 3.351059 3.466222 2.520642 0.000000 10 H 2.847900 4.255367 4.186658 2.326312 0.000000 11 H 2.183838 4.313988 4.803516 4.186653 2.520630 12 H 1.078855 2.619341 4.313987 4.255360 3.466228 13 C 2.864901 3.262426 2.217071 3.477195 3.964852 14 C 3.244838 3.679237 3.949562 5.455293 5.455295 15 C 2.473038 3.837940 3.522685 3.964869 3.477193 16 H 3.907100 4.193812 2.545170 3.787536 4.486136 17 H 4.324831 4.685326 4.819565 6.466704 6.466704 18 H 2.891186 3.091440 4.031492 5.495778 5.495789 19 H 3.454566 4.908793 4.291051 4.486171 3.787541 20 O 3.416377 3.360920 2.812857 4.679652 5.222306 21 O 2.928238 4.164839 4.359753 5.222314 4.679654 22 H 3.472278 4.942286 4.197684 2.916459 1.764007 23 H 3.894305 4.284011 2.546118 1.764006 2.916455 11 12 13 14 15 11 H 0.000000 12 H 2.455288 0.000000 13 C 3.522677 3.837938 0.000000 14 C 3.949585 3.679244 2.362050 0.000000 15 C 2.217069 3.262416 1.560083 2.362051 0.000000 16 H 4.291032 4.908787 1.105519 3.127104 2.257978 17 H 4.819586 4.685332 3.175319 1.098901 3.175317 18 H 4.031529 3.091460 2.934434 1.098901 2.934438 19 H 2.545163 4.193800 2.257980 3.127098 1.105519 20 O 4.359761 4.164854 1.449585 1.440268 2.388474 21 O 2.812872 3.360903 2.388477 1.440268 1.449587 22 H 2.546122 4.284014 3.309921 5.022498 2.708936 23 H 4.197696 4.942290 2.708939 5.022504 3.309956 16 17 18 19 20 16 H 0.000000 17 H 3.690431 0.000000 18 H 3.872182 1.862597 0.000000 19 H 2.484674 3.690420 3.872182 0.000000 20 O 2.016512 2.056587 2.083521 3.131365 0.000000 21 O 3.131375 2.056588 2.083521 2.016512 2.309824 22 H 3.499646 5.872809 5.413579 2.546873 4.690748 23 H 2.546862 5.872817 5.413577 3.499704 4.080129 21 22 23 21 O 0.000000 22 H 4.080136 0.000000 23 H 4.690777 2.318693 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313893 1.1515559 1.0471177 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0598766281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.chk" B after Tr= -0.000579 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) = -0.112163857533 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 -0.001926245 0.000132723 -0.000936429 2 6 0.007469633 0.000584866 -0.002950075 3 6 0.004402972 0.000227180 0.001887217 4 6 0.004402456 -0.000227898 0.001887320 5 6 0.007468599 -0.000585433 -0.002949209 6 6 -0.001926459 -0.000132861 -0.000935932 7 1 -0.001871309 0.000004325 -0.000069840 8 1 0.000767417 0.000076367 -0.000277836 9 1 0.000955996 -0.000121571 0.001077031 10 1 0.000955829 0.000121549 0.001076929 11 1 0.000767394 -0.000076401 -0.000277777 12 1 -0.001871284 -0.000004293 -0.000069746 13 6 -0.002241780 -0.000412889 0.001731581 14 6 -0.004078616 -0.000000044 -0.000470380 15 6 -0.002241964 0.000413952 0.001731074 16 1 -0.000134928 -0.000567186 -0.000119081 17 1 -0.000358977 -0.000000026 -0.000097427 18 1 -0.000314051 -0.000000024 -0.000034974 19 1 -0.000134983 0.000567364 -0.000119148 20 8 -0.004492992 -0.000129769 -0.000435950 21 8 -0.004494011 0.000130149 -0.000436204 22 1 -0.000551314 -0.000162329 0.000394416 23 1 -0.000551382 0.000162247 0.000394441 ------------------------------------------------------------------- Cartesian Forces: Max 0.007469633 RMS 0.001990413 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 = 0.000003544 at pt 33 Maximum DWI gradient std dev = 0.012500656 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25523 NET REACTION COORDINATE UP TO THIS POINT = 4.12184 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633482 0.670491 1.466355 2 6 0 -0.787531 1.298466 0.097338 3 6 0 -2.091566 0.771916 -0.569463 4 6 0 -2.091557 -0.771925 -0.569468 5 6 0 -0.787525 -1.298474 0.097341 6 6 0 -0.633479 -0.670496 1.466356 7 1 0 -0.504232 1.310861 2.324781 8 1 0 -0.782666 2.404609 0.143649 9 1 0 -2.968756 1.159678 -0.022603 10 1 0 -2.968748 -1.159700 -0.022618 11 1 0 -0.782663 -2.404617 0.143655 12 1 0 -0.504224 -1.310863 2.324782 13 6 0 0.387138 0.779238 -0.784248 14 6 0 2.321499 0.000017 0.313673 15 6 0 0.387150 -0.779250 -0.784238 16 1 0 0.373687 1.233330 -1.793045 17 1 0 3.365280 0.000020 -0.030141 18 1 0 2.174255 0.000029 1.402706 19 1 0 0.373717 -1.233356 -1.793029 20 8 0 1.681021 1.155264 -0.258891 21 8 0 1.681034 -1.155252 -0.258862 22 1 0 -2.173873 -1.163311 -1.598208 23 1 0 -2.173894 1.163309 -1.598199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514031 0.000000 3 C 2.506162 1.556401 0.000000 4 C 2.889831 2.536067 1.543842 0.000000 5 C 2.403072 2.596940 2.536073 1.556402 0.000000 6 C 1.340987 2.403071 2.889832 2.506164 1.514031 7 H 1.078737 2.245420 3.344658 3.903111 3.442437 8 H 2.186086 1.107123 2.210754 3.508861 3.703376 9 H 2.812437 2.188924 1.104028 2.190807 3.288566 10 H 3.319655 3.288567 2.190806 1.104028 2.188923 11 H 3.350833 3.703376 3.508864 2.210753 1.107123 12 H 2.163186 3.442436 3.903112 3.344663 2.245420 13 C 2.473601 1.557768 2.488003 2.931922 2.544390 14 C 3.241932 3.376216 4.566278 4.566278 3.376226 15 C 2.865067 2.544397 2.931941 2.488005 1.557766 16 H 3.457580 2.219508 2.790613 3.405233 3.366304 17 H 4.321936 4.352936 5.537495 5.537494 4.352944 18 H 2.887380 3.487420 4.762614 4.762619 3.487439 19 H 3.906746 3.366320 3.405267 2.790626 2.219509 20 O 2.927183 2.498231 3.804710 4.247689 3.498778 21 O 3.415655 3.498775 4.247700 3.804715 2.498234 22 H 3.889368 3.295022 2.193216 1.103750 2.194337 23 H 3.465145 2.194337 1.103750 2.193217 3.295034 6 7 8 9 10 6 C 0.000000 7 H 2.163186 0.000000 8 H 3.350833 2.455839 0.000000 9 H 3.319647 3.406897 2.521206 0.000000 10 H 2.812445 4.205686 4.184603 2.319378 0.000000 11 H 2.186086 4.317362 4.809227 4.184596 2.521197 12 H 1.078737 2.621724 4.317361 4.205676 3.406908 13 C 2.865066 3.277685 2.207094 3.462205 3.949878 14 C 3.241937 3.707778 3.930243 5.426296 5.426301 15 C 2.473598 3.850860 3.516590 3.949891 3.462205 16 H 3.906741 4.211085 2.541619 3.783096 4.475810 17 H 4.321940 4.715621 4.797678 6.439322 6.439326 18 H 2.887391 3.121345 4.013803 5.461397 5.461411 19 H 3.457578 4.919369 4.280506 4.475840 3.783101 20 O 3.415668 3.387462 2.791533 4.655779 5.199542 21 O 2.927172 4.187160 4.347924 5.199545 4.655782 22 H 3.465145 4.929409 4.207087 2.917302 1.764744 23 H 3.889372 4.266065 2.551544 1.764744 2.917296 11 12 13 14 15 11 H 0.000000 12 H 2.455839 0.000000 13 C 3.516585 3.850860 0.000000 14 C 3.930266 3.707786 2.356770 0.000000 15 C 2.207095 3.277678 1.558488 2.356771 0.000000 16 H 4.280492 4.919364 1.106368 3.123026 2.251300 17 H 4.797698 4.715627 3.169414 1.098948 3.169413 18 H 4.013839 3.121364 2.929799 1.098942 2.929803 19 H 2.541615 4.211075 2.251301 3.123021 1.106368 20 O 4.347935 4.187177 1.446212 1.439666 2.385883 21 O 2.791547 3.387445 2.385885 1.439666 1.446213 22 H 2.551547 4.266070 3.315842 5.021652 2.714570 23 H 4.207099 4.929413 2.714574 5.021659 3.315874 16 17 18 19 20 16 H 0.000000 17 H 3.684903 0.000000 18 H 3.869871 1.863220 0.000000 19 H 2.466686 3.684893 3.869871 0.000000 20 O 2.017138 2.055151 2.082967 3.125401 0.000000 21 O 3.125412 2.055152 2.082967 2.017138 2.310516 22 H 3.503129 5.873192 5.409719 2.555988 4.693588 23 H 2.555980 5.873201 5.409718 3.503182 4.080954 21 22 23 21 O 0.000000 22 H 4.080958 0.000000 23 H 4.693615 2.326621 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322434 1.1593339 1.0525826 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5209367793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.chk" B after Tr= -0.000621 0.000000 0.000614 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) = -0.113276328710 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=2.87D-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 -0.002083352 0.000168641 -0.000248594 2 6 0.003209661 0.000959163 -0.000593622 3 6 0.002530296 0.000249211 0.001960837 4 6 0.002530018 -0.000249771 0.001960900 5 6 0.003209376 -0.000959292 -0.000593341 6 6 -0.002083574 -0.000168704 -0.000248344 7 1 -0.000989353 -0.000159874 -0.000141050 8 1 0.000422546 0.000071721 -0.000071410 9 1 0.000452772 -0.000117527 0.000482431 10 1 0.000452699 0.000117489 0.000482415 11 1 0.000422568 -0.000071724 -0.000071390 12 1 -0.000989381 0.000159887 -0.000141007 13 6 0.000042401 -0.000202971 -0.001410942 14 6 -0.002380205 -0.000000074 0.000123740 15 6 0.000041938 0.000203534 -0.001410958 16 1 -0.000016972 -0.000114286 -0.000151475 17 1 -0.000180982 -0.000000028 0.000068575 18 1 -0.000285471 -0.000000014 -0.000000475 19 1 -0.000017036 0.000114364 -0.000151484 20 8 -0.001966161 0.000289327 -0.000238316 21 8 -0.001966962 -0.000289009 -0.000238542 22 1 -0.000177410 -0.000044595 0.000316019 23 1 -0.000177417 0.000044530 0.000316035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209661 RMS 0.001036844 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 = 0.000000573 at pt 24 Maximum DWI gradient std dev = 0.022084934 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37501 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642722 0.670602 1.465395 2 6 0 -0.776180 1.301482 0.095363 3 6 0 -2.083035 0.772708 -0.560786 4 6 0 -2.083028 -0.772719 -0.560791 5 6 0 -0.776174 -1.301490 0.095367 6 6 0 -0.642720 -0.670606 1.465397 7 1 0 -0.544240 1.309896 2.328506 8 1 0 -0.764686 2.407614 0.141346 9 1 0 -2.954252 1.156683 -0.001243 10 1 0 -2.954246 -1.156706 -0.001259 11 1 0 -0.764681 -2.407622 0.141352 12 1 0 -0.544235 -1.309898 2.328509 13 6 0 0.388257 0.778965 -0.791511 14 6 0 2.312467 0.000017 0.315809 15 6 0 0.388268 -0.778974 -0.791501 16 1 0 0.374142 1.231790 -1.800887 17 1 0 3.358484 0.000018 -0.021106 18 1 0 2.157131 0.000029 1.403823 19 1 0 0.374169 -1.231812 -1.800872 20 8 0 1.677180 1.156025 -0.260501 21 8 0 1.677190 -1.156011 -0.260474 22 1 0 -2.180103 -1.164996 -1.587285 23 1 0 -2.180124 1.164991 -1.587277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514202 0.000000 3 C 2.488039 1.554994 0.000000 4 C 2.874558 2.537854 1.545427 0.000000 5 C 2.404981 2.602973 2.537858 1.554995 0.000000 6 C 1.341207 2.404981 2.874557 2.488042 1.514202 7 H 1.078590 2.245171 3.317299 3.879844 3.443841 8 H 2.187509 1.107147 2.214487 3.513623 3.709407 9 H 2.780372 2.185016 1.104329 2.189684 3.285722 10 H 3.291393 3.285726 2.189684 1.104329 2.185016 11 H 3.353122 3.709407 3.513624 2.214487 1.107147 12 H 2.162647 3.443842 3.879843 3.317303 2.245171 13 C 2.483603 1.554183 2.482047 2.927149 2.543766 14 C 3.241046 3.358891 4.548177 4.548178 3.358901 15 C 2.873637 2.543770 2.927163 2.482049 1.554182 16 H 3.466633 2.218978 2.790399 3.404935 3.366974 17 H 4.320766 4.336222 5.522539 5.522538 4.336229 18 H 2.879694 3.465568 4.736637 4.736643 3.465586 19 H 3.914300 3.366985 3.404962 2.790409 2.218978 20 O 2.931945 2.483299 3.791612 4.236672 3.490697 21 O 3.420107 3.490690 4.236678 3.791615 2.483301 22 H 3.879667 3.299367 2.194953 1.103175 2.195670 23 H 3.453524 2.195670 1.103175 2.194954 3.299378 6 7 8 9 10 6 C 0.000000 7 H 2.162647 0.000000 8 H 3.353122 2.457082 0.000000 9 H 3.291382 3.355497 2.525739 0.000000 10 H 2.780382 4.161737 4.185557 2.313388 0.000000 11 H 2.187509 4.318817 4.815237 4.185550 2.525733 12 H 1.078590 2.619794 4.318817 4.161724 3.355509 13 C 2.873639 3.299385 2.202725 3.455367 3.942543 14 C 3.241052 3.731957 3.910989 5.401548 5.401556 15 C 2.483600 3.868772 3.514804 3.942551 3.455367 16 H 3.914298 4.231006 2.540031 3.784517 4.474566 17 H 4.320771 4.740012 4.777388 6.417858 6.417863 18 H 2.879706 3.141369 3.990906 5.425706 5.425722 19 H 3.466631 4.935131 4.279559 4.474590 3.784520 20 O 3.420123 3.414871 2.773205 4.638683 5.183246 21 O 2.931933 4.209307 4.338623 5.183243 4.638685 22 H 3.453525 4.912694 4.213682 2.916339 1.764893 23 H 3.879670 4.246230 2.556504 1.764893 2.916333 11 12 13 14 15 11 H 0.000000 12 H 2.457082 0.000000 13 C 3.514802 3.868774 0.000000 14 C 3.911010 3.731967 2.352764 0.000000 15 C 2.202726 3.299380 1.557939 2.352766 0.000000 16 H 4.279548 4.935130 1.106386 3.123263 2.249940 17 H 4.777406 4.740019 3.165838 1.098938 3.165837 18 H 3.990939 3.141389 2.924918 1.099046 2.924922 19 H 2.540028 4.230999 2.249941 3.123258 1.106386 20 O 4.338635 4.209327 1.444115 1.439471 2.384843 21 O 2.773216 3.414856 2.384844 1.439472 1.444116 22 H 2.556507 4.246235 3.317938 5.016194 2.716397 23 H 4.213692 4.912697 2.716402 5.016201 3.317965 16 17 18 19 20 16 H 0.000000 17 H 3.686621 0.000000 18 H 3.868649 1.863779 0.000000 19 H 2.463602 3.686612 3.868650 0.000000 20 O 2.019018 2.054372 2.082464 3.126075 0.000000 21 O 3.126084 2.054373 2.082463 2.019019 2.312036 22 H 3.509185 5.872488 5.395888 2.564057 4.693200 23 H 2.564053 5.872497 5.395886 3.509231 4.079118 21 22 23 21 O 0.000000 22 H 4.079120 0.000000 23 H 4.693222 2.329988 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299762 1.1648770 1.0565377 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7780343733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.chk" B after Tr= -0.000579 0.000000 0.000713 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) = -0.113819218128 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=5.56D-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=6.00D-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 -0.001128363 0.000106844 0.000067942 2 6 0.001189215 0.000247523 -0.000122518 3 6 0.000762901 0.000108618 0.001075663 4 6 0.000762792 -0.000108955 0.001075757 5 6 0.001189169 -0.000247539 -0.000122419 6 6 -0.001128516 -0.000106831 0.000068026 7 1 -0.000396990 -0.000115945 -0.000148220 8 1 0.000163981 0.000002650 -0.000011386 9 1 0.000150081 -0.000027730 0.000169531 10 1 0.000150067 0.000027711 0.000169545 11 1 0.000164011 -0.000002642 -0.000011379 12 1 -0.000397021 0.000115964 -0.000148220 13 6 0.000225317 -0.000018325 -0.000971016 14 6 -0.001101871 -0.000000072 0.000536484 15 6 0.000225089 0.000018648 -0.000971046 16 1 0.000011421 0.000005740 -0.000073058 17 1 -0.000065940 -0.000000018 0.000173876 18 1 -0.000228962 -0.000000010 0.000010146 19 1 0.000011386 -0.000005700 -0.000073065 20 8 -0.000225193 0.000046143 -0.000501260 21 8 -0.000225615 -0.000046032 -0.000501430 22 1 -0.000053485 0.000008374 0.000154028 23 1 -0.000053473 -0.000008417 0.000154019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189215 RMS 0.000448113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032091526 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25505 NET REACTION COORDINATE UP TO THIS POINT = 4.63007 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650868 0.670650 1.465552 2 6 0 -0.768310 1.302386 0.094303 3 6 0 -2.079114 0.773191 -0.552287 4 6 0 -2.079107 -0.773206 -0.552290 5 6 0 -0.768304 -1.302394 0.094307 6 6 0 -0.650866 -0.670654 1.465555 7 1 0 -0.574037 1.309531 2.330901 8 1 0 -0.752196 2.408468 0.140022 9 1 0 -2.945549 1.155883 0.015765 10 1 0 -2.945544 -1.155907 0.015753 11 1 0 -0.752186 -2.408476 0.140029 12 1 0 -0.574034 -1.309532 2.330905 13 6 0 0.390349 0.778979 -0.798026 14 6 0 2.300992 0.000016 0.325976 15 6 0 0.390358 -0.778985 -0.798018 16 1 0 0.374263 1.232702 -1.806847 17 1 0 3.354894 0.000016 0.014462 18 1 0 2.118550 0.000027 1.410118 19 1 0 0.374286 -1.232719 -1.806833 20 8 0 1.679434 1.154968 -0.267826 21 8 0 1.679442 -1.154955 -0.267801 22 1 0 -2.186276 -1.165344 -1.577471 23 1 0 -2.186294 1.165333 -1.577466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514334 0.000000 3 C 2.474283 1.554456 0.000000 4 C 2.862914 2.538573 1.546397 0.000000 5 C 2.405620 2.604781 2.538575 1.554456 0.000000 6 C 1.341304 2.405621 2.862912 2.474285 1.514334 7 H 1.078378 2.245030 3.296314 3.862100 3.444161 8 H 2.187993 1.107144 2.216785 3.516111 3.711179 9 H 2.757335 2.183576 1.104466 2.189701 3.284767 10 H 3.271661 3.284772 2.189701 1.104466 2.183576 11 H 3.353848 3.711179 3.516112 2.216784 1.107144 12 H 2.162374 3.444161 3.862097 3.296317 2.245030 13 C 2.493924 1.553286 2.481667 2.927094 2.543787 14 C 3.234480 3.342223 4.533704 4.533706 3.342233 15 C 2.882593 2.543788 2.927102 2.481667 1.553286 16 H 3.474966 2.219166 2.793587 3.408313 3.368465 17 H 4.312950 4.324737 5.517920 5.517920 4.324744 18 H 2.849997 3.429500 4.697786 4.697792 3.429516 19 H 3.922023 3.368472 3.408332 2.793594 2.219167 20 O 2.944396 2.478774 3.788582 4.233840 3.487290 21 O 3.430406 3.487282 4.233842 3.788582 2.478774 22 H 3.871479 3.300781 2.195542 1.102839 2.196422 23 H 3.444155 2.196423 1.102839 2.195543 3.300788 6 7 8 9 10 6 C 0.000000 7 H 2.162373 0.000000 8 H 3.353848 2.457510 0.000000 9 H 3.271650 3.317760 2.528875 0.000000 10 H 2.757343 4.130658 4.187003 2.311790 0.000000 11 H 2.187993 4.319171 4.816945 4.186996 2.528871 12 H 1.078378 2.619063 4.319171 4.130645 3.317768 13 C 2.882597 3.316883 2.200132 3.454350 3.941345 14 C 3.234487 3.741704 3.893222 5.381306 5.381313 15 C 2.493921 3.883567 3.513575 3.941349 3.454350 16 H 3.922023 4.245719 2.538037 3.788003 4.477548 17 H 4.312955 4.745231 4.762835 6.405592 6.405597 18 H 2.850009 3.132518 3.956629 5.378227 5.378241 19 H 3.474964 4.948050 4.279889 4.477565 3.788006 20 O 3.430423 3.443167 2.765940 4.633669 5.177932 21 O 2.944385 4.231443 4.333262 5.177926 4.633669 22 H 3.444156 4.898948 4.216457 2.915989 1.764920 23 H 3.871480 4.230306 2.559645 1.764919 2.915984 11 12 13 14 15 11 H 0.000000 12 H 2.457510 0.000000 13 C 3.513574 3.883571 0.000000 14 C 3.893239 3.741715 2.349621 0.000000 15 C 2.200132 3.316879 1.557964 2.349622 0.000000 16 H 4.279882 4.948051 1.106274 3.127416 2.250528 17 H 4.762847 4.745240 3.171032 1.098977 3.171031 18 H 3.956657 3.132539 2.910213 1.099385 2.910218 19 H 2.538034 4.245714 2.250528 3.127412 1.106274 20 O 4.333274 4.231463 1.443682 1.439740 2.383903 21 O 2.765946 3.443155 2.383904 1.439740 1.443683 22 H 2.559648 4.230310 3.320681 5.011661 2.719534 23 H 4.216464 4.898949 2.719538 5.011665 3.320700 16 17 18 19 20 16 H 0.000000 17 H 3.704165 0.000000 18 H 3.861461 1.864511 0.000000 19 H 2.465421 3.704157 3.861462 0.000000 20 O 2.019430 2.054451 2.083797 3.126180 0.000000 21 O 3.126189 2.054451 2.083796 2.019431 2.309923 22 H 3.515622 5.881911 5.367988 2.571696 4.694969 23 H 2.571693 5.881918 5.367986 3.515655 4.081557 21 22 23 21 O 0.000000 22 H 4.081558 0.000000 23 H 4.694983 2.330678 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281935 1.1668806 1.0586389 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8789965185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.chk" B after Tr= -0.000819 0.000000 0.001003 Rot= 1.000000 0.000000 0.000157 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.114007683874 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=9.95D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106113 0.000052015 0.000076845 2 6 0.000134395 -0.000001933 0.000036056 3 6 0.000029926 0.000020925 0.000182203 4 6 0.000029898 -0.000021027 0.000182297 5 6 0.000134427 0.000001948 0.000036087 6 6 -0.000106086 -0.000051969 0.000076866 7 1 -0.000052282 -0.000052949 -0.000091654 8 1 0.000016261 -0.000010197 0.000003657 9 1 0.000027087 -0.000005111 0.000016399 10 1 0.000027097 0.000005115 0.000016412 11 1 0.000016274 0.000010208 0.000003662 12 1 -0.000052282 0.000052965 -0.000091664 13 6 0.000049753 0.000006739 -0.000130092 14 6 -0.000461571 -0.000000048 0.000511406 15 6 0.000049701 -0.000006650 -0.000130130 16 1 -0.000007239 0.000000533 -0.000007852 17 1 -0.000187714 -0.000000006 0.000188410 18 1 -0.000122709 -0.000000008 -0.000158627 19 1 -0.000007251 -0.000000520 -0.000007856 20 8 0.000304361 -0.000196805 -0.000398298 21 8 0.000304311 0.000196792 -0.000398478 22 1 -0.000010128 0.000005649 0.000042187 23 1 -0.000010118 -0.000005665 0.000042165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511406 RMS 0.000141774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.087385515 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24035 NET REACTION COORDINATE UP TO THIS POINT = 4.87041 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649363 0.670677 1.465607 2 6 0 -0.765512 1.302372 0.094218 3 6 0 -2.078415 0.773266 -0.548313 4 6 0 -2.078409 -0.773284 -0.548312 5 6 0 -0.765503 -1.302379 0.094224 6 6 0 -0.649360 -0.670677 1.465610 7 1 0 -0.575943 1.309569 2.331005 8 1 0 -0.748771 2.408436 0.139966 9 1 0 -2.942938 1.155878 0.022671 10 1 0 -2.942931 -1.155902 0.022669 11 1 0 -0.748757 -2.408443 0.139977 12 1 0 -0.575937 -1.309565 2.331011 13 6 0 0.390656 0.779312 -0.801546 14 6 0 2.285238 0.000014 0.342786 15 6 0 0.390664 -0.779316 -0.801539 16 1 0 0.372231 1.233541 -1.809934 17 1 0 3.349365 0.000016 0.068501 18 1 0 2.064390 0.000021 1.420096 19 1 0 0.372248 -1.233554 -1.809923 20 8 0 1.683283 1.152360 -0.276988 21 8 0 1.683291 -1.152347 -0.276971 22 1 0 -2.189048 -1.165402 -1.573037 23 1 0 -2.189061 1.165383 -1.573038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 C 2.471555 1.554514 0.000000 4 C 2.860605 2.538679 1.546551 0.000000 5 C 2.405645 2.604751 2.538680 1.554514 0.000000 6 C 1.341355 2.405646 2.860604 2.471556 1.514343 7 H 1.078187 2.244817 3.291734 3.858256 3.444038 8 H 2.187924 1.107136 2.217083 3.516391 3.711135 9 H 2.752811 2.183522 1.104452 2.189771 3.284717 10 H 3.267860 3.284720 2.189771 1.104452 2.183522 11 H 3.353827 3.711135 3.516391 2.217083 1.107136 12 H 2.162331 3.444038 3.858255 3.291735 2.244817 13 C 2.496682 1.553289 2.482030 2.927621 2.544120 14 C 3.212850 3.326409 4.520337 4.520338 3.326415 15 C 2.885149 2.544120 2.927625 2.482031 1.553289 16 H 3.477015 2.219232 2.794496 3.409497 3.369146 17 H 4.288534 4.316133 5.517170 5.517171 4.316137 18 H 2.795766 3.385619 4.651384 4.651388 3.385628 19 H 3.924141 3.369150 3.409507 2.794500 2.219232 20 O 2.951253 2.481308 3.790474 4.234624 3.487132 21 O 3.435297 3.487128 4.234624 3.790475 2.481308 22 H 3.869776 3.300925 2.195618 1.102751 2.196588 23 H 3.442203 2.196588 1.102751 2.195618 3.300928 6 7 8 9 10 6 C 0.000000 7 H 2.162331 0.000000 8 H 3.353827 2.457240 0.000000 9 H 3.267855 3.309787 2.529235 0.000000 10 H 2.752815 4.124268 4.187195 2.311779 0.000000 11 H 2.187924 4.319037 4.816879 4.187191 2.529233 12 H 1.078187 2.619134 4.319037 4.124262 3.309791 13 C 2.885151 3.320898 2.199724 3.454560 3.941724 14 C 3.212853 3.722138 3.879027 5.363984 5.363988 15 C 2.496681 3.887236 3.513760 3.941725 3.454561 16 H 3.924141 4.248787 2.537545 3.788775 4.478635 17 H 4.288536 4.716132 4.753979 6.397749 6.397752 18 H 2.795773 3.084807 3.918300 5.325612 5.325620 19 H 3.477014 4.951144 4.280519 4.478643 3.788778 20 O 3.435307 3.454048 2.768838 4.635917 5.178776 21 O 2.951246 4.238715 4.332198 5.178772 4.635917 22 H 3.442203 4.895828 4.216764 2.915986 1.764853 23 H 3.869777 4.226640 2.560078 1.764853 2.915984 11 12 13 14 15 11 H 0.000000 12 H 2.457240 0.000000 13 C 3.513760 3.887238 0.000000 14 C 3.879036 3.722144 2.346539 0.000000 15 C 2.199724 3.320896 1.558629 2.346540 0.000000 16 H 4.280515 4.951145 1.106124 3.132953 2.251398 17 H 4.753986 4.716137 3.180919 1.098908 3.180918 18 H 3.918316 3.084819 2.888663 1.099714 2.888666 19 H 2.537544 4.248784 2.251398 3.132951 1.106124 20 O 4.332204 4.238727 1.444025 1.440268 2.382727 21 O 2.768841 3.454040 2.382727 1.440268 1.444025 22 H 2.560079 4.226642 3.321443 5.004779 2.720144 23 H 4.216767 4.895828 2.720145 5.004780 3.321452 16 17 18 19 20 16 H 0.000000 17 H 3.730071 0.000000 18 H 3.849425 1.864932 0.000000 19 H 2.467094 3.730067 3.849426 0.000000 20 O 2.018755 2.055016 2.086438 3.124305 0.000000 21 O 3.124310 2.055016 2.086438 2.018755 2.304706 22 H 3.517271 5.892950 5.329990 2.573129 4.695392 23 H 2.573127 5.892953 5.329987 3.517288 4.083498 21 22 23 21 O 0.000000 22 H 4.083499 0.000000 23 H 4.695399 2.330785 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267775 1.1684754 1.0611093 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9860893740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.chk" B after Tr= -0.000699 0.000000 0.000953 Rot= 1.000000 0.000000 0.000211 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) = -0.114056213683 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-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 0.000017296 0.000008083 -0.000003327 2 6 0.000014881 0.000001396 -0.000009885 3 6 -0.000000704 0.000001620 0.000022815 4 6 -0.000000705 -0.000001655 0.000022853 5 6 0.000014903 -0.000001385 -0.000009865 6 6 0.000017294 -0.000008041 -0.000003316 7 1 0.000001885 -0.000000804 -0.000002585 8 1 0.000000668 -0.000000618 -0.000000578 9 1 0.000003642 -0.000000736 0.000001753 10 1 0.000003653 0.000000740 0.000001757 11 1 0.000000674 0.000000621 -0.000000575 12 1 0.000001886 0.000000807 -0.000002581 13 6 0.000032585 0.000007805 -0.000036982 14 6 -0.000054766 -0.000000072 0.000040693 15 6 0.000032588 -0.000007802 -0.000037005 16 1 -0.000004132 -0.000003659 -0.000000936 17 1 -0.000385285 -0.000000012 0.000096591 18 1 0.000054879 -0.000000015 -0.000373394 19 1 -0.000004140 0.000003666 -0.000000934 20 8 0.000127440 -0.000216937 0.000142624 21 8 0.000127474 0.000217003 0.000142535 22 1 -0.000001011 0.000000846 0.000005177 23 1 -0.000001007 -0.000000851 0.000005163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385285 RMS 0.000083385 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 = 0.000000818 at pt 21 Maximum DWI gradient std dev = 0.422185822 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25120 NET REACTION COORDINATE UP TO THIS POINT = 5.12161 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000360 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639640 0.709594 1.445292 2 6 0 -1.040906 1.360608 0.299565 3 6 0 -2.118216 0.771169 -0.578414 4 6 0 -2.118205 -0.771172 -0.578419 5 6 0 -1.040887 -1.360606 0.299553 6 6 0 -0.639638 -0.709599 1.445291 7 1 0 -0.165805 1.246831 2.261786 8 1 0 -0.875647 2.431132 0.184804 9 1 0 -3.094083 1.136062 -0.189900 10 1 0 -3.094067 -1.136078 -0.189904 11 1 0 -0.875636 -2.431134 0.184798 12 1 0 -0.165811 -1.246837 2.261788 13 6 0 0.597457 0.692633 -0.971355 14 6 0 2.367179 0.000018 0.324375 15 6 0 0.597459 -0.692661 -0.971332 16 1 0 0.242672 1.421123 -1.674790 17 1 0 3.412671 0.000025 -0.008137 18 1 0 2.200353 0.000032 1.409458 19 1 0 0.242710 -1.421169 -1.674768 20 8 0 1.711515 1.164681 -0.247296 21 8 0 1.711539 -1.164669 -0.247267 22 1 0 -2.052450 -1.157370 -1.612081 23 1 0 -2.052463 1.157378 -1.612071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377506 0.000000 3 C 2.507063 1.509596 0.000000 4 C 2.911053 2.544781 1.542341 0.000000 5 C 2.399885 2.721214 2.544785 1.509597 0.000000 6 C 1.419194 2.399888 2.911056 2.507061 1.377507 7 H 1.086188 2.151525 3.479209 3.993866 3.378588 8 H 2.146676 1.089267 2.209514 3.518694 3.797071 9 H 2.979936 2.122624 1.111938 2.177344 3.269332 10 H 3.479164 3.269325 2.177342 1.111938 2.122622 11 H 3.392450 3.797077 3.518700 2.209515 1.089269 12 H 2.172281 3.378591 3.993868 3.479206 2.151527 13 C 2.714936 2.178454 2.745077 3.109975 2.918077 14 C 3.286475 3.669723 4.639879 4.639876 3.669719 15 C 3.055619 2.918104 3.109996 2.745064 2.178413 16 H 3.319587 2.355698 2.682959 3.403223 3.644664 17 H 4.363160 4.666928 5.613430 5.613427 4.666923 18 H 2.927511 3.686298 4.816257 4.816260 3.686308 19 H 3.879880 3.644714 3.403280 2.682983 2.355681 20 O 2.932556 2.813053 3.864108 4.303943 3.775160 21 O 3.450458 3.775182 4.303969 3.864122 2.813050 22 H 3.850859 3.319310 2.189077 1.105409 2.172304 23 H 3.397653 2.172302 1.105408 2.189078 3.319313 6 7 8 9 10 6 C 0.000000 7 H 2.172280 0.000000 8 H 3.392450 2.494052 0.000000 9 H 3.479169 3.820713 2.595972 0.000000 10 H 2.979927 4.501528 4.217437 2.272140 0.000000 11 H 2.146676 4.283126 4.862266 4.217439 2.595960 12 H 1.086188 2.493668 4.283128 4.501528 3.820699 13 C 3.055623 3.367922 2.555213 3.799312 4.193113 14 C 3.286481 3.424049 4.055332 5.601827 5.601822 15 C 2.714915 3.846720 3.642084 4.193131 3.799291 16 H 3.879865 3.961548 2.393501 3.663344 4.458474 17 H 4.363167 4.417303 4.933273 6.607683 6.607678 18 H 2.927526 2.807076 4.107530 5.646199 5.646201 19 H 3.319584 4.773004 4.421420 4.458526 3.663356 20 O 3.450463 3.134735 2.912733 4.806026 5.328264 21 O 2.932554 3.954124 4.450842 5.328288 4.806033 22 H 3.397654 4.934212 4.182225 2.892650 1.762954 23 H 3.850862 4.309784 2.497218 1.762951 2.892653 11 12 13 14 15 11 H 0.000000 12 H 2.494052 0.000000 13 C 3.642062 3.846730 0.000000 14 C 4.055346 3.424070 2.300120 0.000000 15 C 2.555179 3.367901 1.385294 2.300124 0.000000 16 H 4.421376 4.772999 1.073029 3.244955 2.255839 17 H 4.933289 4.417325 3.054984 1.097095 3.054992 18 H 4.107562 2.807112 2.952498 1.097833 2.952500 19 H 2.393473 3.961534 2.255836 3.244953 1.073030 20 O 4.450836 3.954146 1.410041 1.453665 2.283652 21 O 2.912746 3.134733 2.283649 1.453663 1.410048 22 H 2.497227 4.309787 3.294700 4.962109 2.765598 23 H 4.182234 4.934216 2.765606 4.962111 3.294735 16 17 18 19 20 16 H 0.000000 17 H 3.853070 0.000000 18 H 3.919771 1.865286 0.000000 19 H 2.842292 3.853065 3.919775 0.000000 20 O 2.064220 2.075465 2.083316 3.298740 0.000000 21 O 3.298744 2.075463 2.083316 2.064222 2.329350 22 H 3.452556 5.812035 5.343745 2.311121 4.628389 23 H 2.311090 5.812036 5.343738 3.452631 4.003772 21 22 23 21 O 0.000000 22 H 4.003796 0.000000 23 H 4.628423 2.314749 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491509 1.0783165 0.9916762 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9733360030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.chk" B after Tr= 0.005467 0.000000 -0.004292 Rot= 1.000000 0.000000 -0.000502 0.000000 Ang= -0.06 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) = -0.710920921551E-02 A.U. after 18 cycles NFock= 17 Conv=0.48D-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 -0.000546437 0.002552215 -0.000943542 2 6 -0.008160620 0.003130761 0.007037619 3 6 0.000340459 -0.000038291 0.000155518 4 6 0.000339901 0.000038320 0.000154304 5 6 -0.008161353 -0.003132102 0.007038077 6 6 -0.000545953 -0.002551238 -0.000943138 7 1 0.000527013 -0.000159918 -0.000256533 8 1 -0.000202097 0.000071372 0.000084018 9 1 -0.000120668 -0.000068165 -0.000231798 10 1 -0.000120677 0.000068032 -0.000232018 11 1 -0.000202003 -0.000070878 0.000083859 12 1 0.000527226 0.000159827 -0.000256590 13 6 0.007919467 -0.002548905 -0.007698495 14 6 0.000643575 0.000000351 0.000365264 15 6 0.007922633 0.002549162 -0.007698946 16 1 -0.000599035 0.000106311 0.000967683 17 1 0.000043614 -0.000000039 0.000030908 18 1 0.000014516 -0.000000010 0.000020917 19 1 -0.000599136 -0.000106311 0.000967875 20 8 0.000227927 0.000321126 0.000611848 21 8 0.000225783 -0.000321535 0.000611214 22 1 0.000262900 -0.000026823 0.000066252 23 1 0.000262963 0.000026738 0.000065703 ------------------------------------------------------------------- Cartesian Forces: Max 0.008161353 RMS 0.002771338 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 = 0.000018601 at pt 19 Maximum DWI gradient std dev = 0.029719943 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640698 0.714111 1.443335 2 6 0 -1.054165 1.365438 0.311620 3 6 0 -2.117831 0.771120 -0.578124 4 6 0 -2.117821 -0.771124 -0.578130 5 6 0 -1.054148 -1.365438 0.311610 6 6 0 -0.640695 -0.714115 1.443334 7 1 0 -0.155370 1.244374 2.257665 8 1 0 -0.880333 2.433340 0.187016 9 1 0 -3.096896 1.134777 -0.194845 10 1 0 -3.096880 -1.134795 -0.194852 11 1 0 -0.880319 -2.433342 0.187009 12 1 0 -0.155372 -1.244379 2.257666 13 6 0 0.610648 0.687540 -0.983797 14 6 0 2.368205 0.000019 0.324954 15 6 0 0.610655 -0.687567 -0.983776 16 1 0 0.230244 1.426985 -1.660451 17 1 0 3.413673 0.000024 -0.007468 18 1 0 2.200663 0.000032 1.409892 19 1 0 0.230281 -1.427032 -1.660427 20 8 0 1.711914 1.165108 -0.246537 21 8 0 1.711936 -1.165096 -0.246509 22 1 0 -2.047242 -1.157672 -1.611137 23 1 0 -2.047255 1.157679 -1.611128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369657 0.000000 3 C 2.504290 1.508722 0.000000 4 C 2.911037 2.547138 1.542244 0.000000 5 C 2.403387 2.730876 2.547142 1.508723 0.000000 6 C 1.428227 2.403388 2.911039 2.504290 1.369658 7 H 1.086211 2.146993 3.480937 3.994393 3.377284 8 H 2.142781 1.089109 2.209031 3.519291 3.804793 9 H 2.982198 2.117182 1.112527 2.176684 3.268087 10 H 3.483525 3.268083 2.176684 1.112528 2.117181 11 H 3.397386 3.804797 3.519296 2.209031 1.089110 12 H 2.175858 3.377287 3.994394 3.480935 2.146995 13 C 2.730850 2.215684 2.759738 3.120386 2.943525 14 C 3.288495 3.684720 4.640546 4.640543 3.684718 15 C 3.069438 2.943553 3.120410 2.759730 2.215649 16 H 3.301548 2.354264 2.667404 3.393598 3.651892 17 H 4.364936 4.682707 5.614069 5.614066 4.682704 18 H 2.929907 3.696544 4.816241 4.816244 3.696555 19 H 3.869940 3.651939 3.393653 2.667426 2.354247 20 O 2.931526 2.828933 3.864210 4.304162 3.790288 21 O 3.452807 3.790307 4.304186 3.864223 2.828931 22 H 3.848602 3.324046 2.189141 1.105217 2.174019 23 H 3.391887 2.174017 1.105217 2.189142 3.324049 6 7 8 9 10 6 C 0.000000 7 H 2.175857 0.000000 8 H 3.397387 2.495356 0.000000 9 H 3.483527 3.831370 2.597159 0.000000 10 H 2.982192 4.508633 4.217878 2.269573 0.000000 11 H 2.142781 4.282378 4.866682 4.217879 2.597149 12 H 1.086211 2.488753 4.282380 4.508631 3.831360 13 C 3.069440 3.376969 2.577139 3.816851 4.205842 14 C 3.288501 3.413534 4.061167 5.605818 5.605814 15 C 2.730832 3.850471 3.651555 4.205863 3.816835 16 H 3.869926 3.941279 2.378921 3.647362 4.447523 17 H 4.364942 4.406506 4.939365 6.611375 6.611371 18 H 2.929921 2.796068 4.112049 5.650395 5.650398 19 H 3.301542 4.757791 4.421423 4.447573 3.647371 20 O 3.452812 3.124749 2.918239 4.809183 5.330734 21 O 2.931522 3.945030 4.456068 5.330755 4.809189 22 H 3.391889 4.931190 4.182153 2.891882 1.762989 23 H 3.848605 4.307471 2.494462 1.762988 2.891883 11 12 13 14 15 11 H 0.000000 12 H 2.495356 0.000000 13 C 3.651530 3.850477 0.000000 14 C 4.061179 3.413552 2.296632 0.000000 15 C 2.577105 3.376948 1.375107 2.296634 0.000000 16 H 4.421378 4.757786 1.072077 3.247914 2.252539 17 H 4.939378 4.406524 3.046775 1.097045 3.046780 18 H 4.112079 2.796100 2.954752 1.097798 2.954752 19 H 2.378888 3.941261 2.252537 3.247912 1.072078 20 O 4.456060 3.945050 1.408690 1.454220 2.277871 21 O 2.918247 3.124742 2.277869 1.454219 1.408693 22 H 2.494468 4.307473 3.295867 4.958312 2.771100 23 H 4.182160 4.931193 2.771105 4.958314 3.295905 16 17 18 19 20 16 H 0.000000 17 H 3.860413 0.000000 18 H 3.917366 1.865557 0.000000 19 H 2.854017 3.860407 3.917368 0.000000 20 O 2.064722 2.076188 2.083276 3.303560 0.000000 21 O 3.303563 2.076188 2.083277 2.064722 2.330205 22 H 3.445262 5.808063 5.339624 2.293925 4.624791 23 H 2.293897 5.808065 5.339617 3.445334 3.999189 21 22 23 21 O 0.000000 22 H 3.999210 0.000000 23 H 4.624823 2.315351 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432419 1.0746045 0.9886286 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7289872908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.chk" B after Tr= -0.000082 0.000000 0.000201 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) = -0.943341304588E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=4.44D-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 -0.000812163 0.003501834 -0.001257874 2 6 -0.012847515 0.004905657 0.010917329 3 6 0.000221511 -0.000013112 0.000397179 4 6 0.000221346 0.000012826 0.000397029 5 6 -0.012848686 -0.004905979 0.010918154 6 6 -0.000811913 -0.003501597 -0.001258056 7 1 0.000811965 -0.000217835 -0.000355394 8 1 -0.000468369 0.000198114 0.000241228 9 1 -0.000251014 -0.000119587 -0.000450610 10 1 -0.000251063 0.000119570 -0.000450714 11 1 -0.000468302 -0.000198090 0.000241202 12 1 0.000812069 0.000217893 -0.000355443 13 6 0.012476129 -0.003633410 -0.012136141 14 6 0.001062237 0.000000082 0.000594587 15 6 0.012477666 0.003633777 -0.012137298 16 1 -0.000830621 0.000273105 0.001218201 17 1 0.000083787 -0.000000022 0.000058262 18 1 0.000031447 -0.000000024 0.000033846 19 1 -0.000830682 -0.000273076 0.001218311 20 8 0.000649166 0.000532959 0.000983755 21 8 0.000648423 -0.000533064 0.000983775 22 1 0.000462319 -0.000024985 0.000099329 23 1 0.000462264 0.000024963 0.000099341 ------------------------------------------------------------------- Cartesian Forces: Max 0.012848686 RMS 0.004325683 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 = 0.000015876 at pt 45 Maximum DWI gradient std dev = 0.018929982 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.51552 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641582 0.717772 1.442000 2 6 0 -1.067823 1.370583 0.323289 3 6 0 -2.117774 0.771124 -0.577625 4 6 0 -2.117764 -0.771127 -0.577631 5 6 0 -1.067806 -1.370583 0.323280 6 6 0 -0.641579 -0.717775 1.441999 7 1 0 -0.145135 1.241958 2.253646 8 1 0 -0.887296 2.436287 0.190868 9 1 0 -3.100592 1.133263 -0.201076 10 1 0 -3.100577 -1.133281 -0.201084 11 1 0 -0.887281 -2.436288 0.190861 12 1 0 -0.145137 -1.241963 2.253647 13 6 0 0.624008 0.683581 -0.996678 14 6 0 2.369357 0.000019 0.325594 15 6 0 0.624016 -0.683608 -0.996658 16 1 0 0.219923 1.432157 -1.647823 17 1 0 3.414837 0.000024 -0.006686 18 1 0 2.201100 0.000031 1.410370 19 1 0 0.219959 -1.432204 -1.647798 20 8 0 1.712564 1.165545 -0.245744 21 8 0 1.712585 -1.165534 -0.245715 22 1 0 -2.041090 -1.157866 -1.610010 23 1 0 -2.041104 1.157872 -1.610001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363582 0.000000 3 C 2.502174 1.507778 0.000000 4 C 2.911158 2.549697 1.542250 0.000000 5 C 2.407162 2.741166 2.549700 1.507779 0.000000 6 C 1.435547 2.407163 2.911160 2.502173 1.363583 7 H 1.086278 2.143402 3.482683 3.994985 3.376834 8 H 2.139860 1.088968 2.208490 3.520248 3.813447 9 H 2.986480 2.112683 1.113043 2.175878 3.267478 10 H 3.488951 3.267475 2.175877 1.113043 2.112682 11 H 3.402031 3.813450 3.520252 2.208490 1.088968 12 H 2.178483 3.376836 3.994986 3.482682 2.143403 13 C 2.747733 2.253126 2.775003 3.131947 2.970542 14 C 3.290484 3.700359 4.641633 4.641631 3.700358 15 C 3.084259 2.970569 3.131972 2.774996 2.253095 16 H 3.286266 2.355284 2.654641 3.385934 3.660443 17 H 4.366736 4.699101 5.615189 5.615187 4.699099 18 H 2.932063 3.707562 4.816574 4.816578 3.707573 19 H 3.861541 3.660489 3.385989 2.654661 2.355267 20 O 2.931038 2.845415 3.864868 4.304911 3.806073 21 O 3.455043 3.806090 4.304934 3.864880 2.845414 22 H 3.845960 3.328355 2.189224 1.105103 2.174888 23 H 3.386305 2.174887 1.105104 2.189224 3.328358 6 7 8 9 10 6 C 0.000000 7 H 2.178482 0.000000 8 H 3.402031 2.496453 0.000000 9 H 3.488952 3.843462 2.598110 0.000000 10 H 2.986476 4.516868 4.218301 2.266544 0.000000 11 H 2.139861 4.281981 4.872576 4.218300 2.598101 12 H 1.086278 2.483921 4.281983 4.516866 3.843454 13 C 3.084259 3.386440 2.601208 3.835081 4.219774 14 C 3.290490 3.403303 4.069317 5.610880 5.610877 15 C 2.747716 3.855370 3.664427 4.219796 3.835067 16 H 3.861527 3.923124 2.369598 3.634313 4.438496 17 H 4.366741 4.396010 4.948004 6.616104 6.616101 18 H 2.932076 2.785376 4.118339 5.655875 5.655879 19 H 3.286259 4.744018 4.424018 4.438545 3.634322 20 O 3.455048 3.115098 2.926548 4.813472 5.334128 21 O 2.931033 3.936236 4.463530 5.334148 4.813478 22 H 3.386306 4.927640 4.182384 2.890832 1.763006 23 H 3.845962 4.304595 2.491736 1.763006 2.890833 11 12 13 14 15 11 H 0.000000 12 H 2.496453 0.000000 13 C 3.664400 3.855375 0.000000 14 C 4.069329 3.403320 2.293884 0.000000 15 C 2.601175 3.386420 1.367189 2.293885 0.000000 16 H 4.423972 4.744012 1.071280 3.250456 2.250282 17 H 4.948016 4.396026 3.039088 1.097013 3.039091 18 H 4.118368 2.785407 2.957759 1.097748 2.957759 19 H 2.369563 3.923105 2.250281 3.250454 1.071281 20 O 4.463521 3.936255 1.407531 1.454736 2.273362 21 O 2.926555 3.115090 2.273361 1.454735 1.407533 22 H 2.491741 4.304597 3.296946 4.953716 2.775592 23 H 4.182391 4.927644 2.775597 4.953718 3.296984 16 17 18 19 20 16 H 0.000000 17 H 3.866757 0.000000 18 H 3.915175 1.865799 0.000000 19 H 2.864362 3.866752 3.915177 0.000000 20 O 2.065160 2.076854 2.083220 3.307859 0.000000 21 O 3.307861 2.076853 2.083220 2.065159 2.331079 22 H 3.438288 5.803317 5.334754 2.277944 4.620539 23 H 2.277917 5.803320 5.334748 3.438361 3.993905 21 22 23 21 O 0.000000 22 H 3.993925 0.000000 23 H 4.620571 2.315738 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365474 1.0704578 0.9852825 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4363640841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.124585315660E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-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 -0.000800520 0.003333843 -0.000939006 2 6 -0.015277458 0.005903800 0.012423196 3 6 -0.000154658 0.000042956 0.000697914 4 6 -0.000154838 -0.000043213 0.000697812 5 6 -0.015278716 -0.005904170 0.012424021 6 6 -0.000800326 -0.003333623 -0.000939148 7 1 0.000916076 -0.000235097 -0.000388766 8 1 -0.000777218 0.000312250 0.000450154 9 1 -0.000375353 -0.000156869 -0.000649859 10 1 -0.000375410 0.000156859 -0.000649962 11 1 -0.000777183 -0.000312228 0.000450146 12 1 0.000916171 0.000235142 -0.000388793 13 6 0.014686314 -0.003235527 -0.014502305 14 6 0.001358711 0.000000085 0.000756456 15 6 0.014687712 0.003235859 -0.014503403 16 1 -0.000759390 0.000307770 0.001162467 17 1 0.000113925 -0.000000012 0.000078742 18 1 0.000047877 -0.000000021 0.000044510 19 1 -0.000759468 -0.000307778 0.001162544 20 8 0.001158824 0.000628535 0.001177120 21 8 0.001158264 -0.000628548 0.001177105 22 1 0.000623366 -0.000012681 0.000129527 23 1 0.000623300 0.000012670 0.000129530 ------------------------------------------------------------------- Cartesian Forces: Max 0.015278716 RMS 0.005055039 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 = 0.000010545 at pt 45 Maximum DWI gradient std dev = 0.010359013 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77328 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642308 0.720664 1.441203 2 6 0 -1.081760 1.375896 0.334604 3 6 0 -2.118107 0.771177 -0.576900 4 6 0 -2.118097 -0.771180 -0.576906 5 6 0 -1.081745 -1.375896 0.334595 6 6 0 -0.642305 -0.720667 1.441202 7 1 0 -0.135332 1.239667 2.249800 8 1 0 -0.896895 2.440008 0.196638 9 1 0 -3.105183 1.131600 -0.208671 10 1 0 -3.105169 -1.131618 -0.208679 11 1 0 -0.896880 -2.440009 0.196630 12 1 0 -0.135332 -1.239671 2.249800 13 6 0 0.637462 0.680666 -1.009899 14 6 0 2.370632 0.000019 0.326297 15 6 0 0.637471 -0.680692 -1.009880 16 1 0 0.212249 1.436562 -1.637559 17 1 0 3.416171 0.000024 -0.005765 18 1 0 2.201657 0.000031 1.410899 19 1 0 0.212284 -1.436610 -1.637533 20 8 0 1.713495 1.165976 -0.244943 21 8 0 1.713516 -1.165964 -0.244914 22 1 0 -2.033961 -1.157895 -1.608680 23 1 0 -2.033976 1.157901 -1.608671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359047 0.000000 3 C 2.500656 1.506832 0.000000 4 C 2.911412 2.552407 1.542357 0.000000 5 C 2.411068 2.751792 2.552410 1.506833 0.000000 6 C 1.441330 2.411069 2.911414 2.500655 1.359048 7 H 1.086378 2.140621 3.484410 3.995639 3.377110 8 H 2.137733 1.088827 2.207876 3.521567 3.822869 9 H 2.992776 2.109282 1.113471 2.174973 3.267565 10 H 3.495532 3.267563 2.174972 1.113471 2.109281 11 H 3.406408 3.822871 3.521570 2.207876 1.088827 12 H 2.180312 3.377112 3.995640 3.484409 2.140622 13 C 2.765377 2.290580 2.790850 3.144590 2.998797 14 C 3.292438 3.716466 4.643192 4.643190 3.716465 15 C 3.099910 2.998824 3.144616 2.790844 2.290551 16 H 3.274379 2.359570 2.645430 3.380773 3.670659 17 H 4.368557 4.715958 5.616860 5.616858 4.715957 18 H 2.934002 3.719172 4.817300 4.817304 3.719184 19 H 3.855227 3.670704 3.380827 2.645450 2.359553 20 O 2.931074 2.862410 3.866166 4.306260 3.822348 21 O 3.457204 3.822364 4.306283 3.866178 2.862409 22 H 3.842846 3.332137 2.189285 1.105072 2.174985 23 H 3.380776 2.174983 1.105072 2.189285 3.332140 6 7 8 9 10 6 C 0.000000 7 H 2.180312 0.000000 8 H 3.406409 2.497253 0.000000 9 H 3.495532 3.856912 2.598604 0.000000 10 H 2.992773 4.526261 4.218680 2.263218 0.000000 11 H 2.137733 4.281994 4.880016 4.218680 2.598596 12 H 1.086378 2.479337 4.281995 4.526258 3.856906 13 C 3.099908 3.396370 2.627787 3.853920 4.234810 14 C 3.292444 3.393589 4.080085 5.617047 5.617045 15 C 2.765362 3.861414 3.680861 4.234832 3.853908 16 H 3.855213 3.907830 2.366724 3.624925 4.431987 17 H 4.368562 4.386053 4.959539 6.621911 6.621908 18 H 2.934015 2.775242 4.126614 5.662686 5.662691 19 H 3.274371 4.732299 4.429743 4.432036 3.624933 20 O 3.457209 3.106015 2.938075 4.818937 5.338518 21 O 2.931069 3.927963 4.473505 5.338537 4.818944 22 H 3.380777 4.923511 4.182941 2.889521 1.763003 23 H 3.842849 4.301084 2.489154 1.763002 2.889521 11 12 13 14 15 11 H 0.000000 12 H 2.497253 0.000000 13 C 3.680833 3.861417 0.000000 14 C 4.080096 3.393604 2.291851 0.000000 15 C 2.627755 3.396350 1.361359 2.291851 0.000000 16 H 4.429698 4.732293 1.070580 3.252538 2.248903 17 H 4.959550 4.386068 3.031960 1.097004 3.031963 18 H 4.126642 2.775272 2.961458 1.097686 2.961458 19 H 2.366688 3.907810 2.248902 3.252537 1.070581 20 O 4.473497 3.927982 1.406603 1.455198 2.270053 21 O 2.938081 3.106005 2.270053 1.455198 1.406604 22 H 2.489159 4.301086 3.297779 4.948266 2.778998 23 H 4.182948 4.923514 2.779003 4.948268 3.297818 16 17 18 19 20 16 H 0.000000 17 H 3.871887 0.000000 18 H 3.913370 1.866007 0.000000 19 H 2.873172 3.871883 3.913372 0.000000 20 O 2.065511 2.077440 2.083157 3.311555 0.000000 21 O 3.311557 2.077440 2.083157 2.065511 2.331941 22 H 3.431837 5.797763 5.329081 2.263654 4.615580 23 H 2.263628 5.797766 5.329076 3.431910 3.987901 21 22 23 21 O 0.000000 22 H 3.987920 0.000000 23 H 4.615612 2.315797 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9292077 1.0658886 0.9816565 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0972479676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.chk" B after Tr= -0.000091 0.000000 0.000152 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.157725104178E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 -0.000710971 0.002770561 -0.000529465 2 6 -0.016170588 0.006191540 0.012699960 3 6 -0.000633655 0.000098608 0.000975951 4 6 -0.000633852 -0.000098833 0.000975871 5 6 -0.016171827 -0.006191894 0.012700757 6 6 -0.000710827 -0.002770374 -0.000529536 7 1 0.000907833 -0.000227017 -0.000383570 8 1 -0.001065865 0.000401331 0.000657072 9 1 -0.000468877 -0.000171601 -0.000806895 10 1 -0.000468933 0.000171595 -0.000806998 11 1 -0.001065843 -0.000401328 0.000657070 12 1 0.000907913 0.000227060 -0.000383601 13 6 0.015436776 -0.002473913 -0.015416697 14 6 0.001546470 0.000000064 0.000853386 15 6 0.015437935 0.002474170 -0.015417724 16 1 -0.000543547 0.000282262 0.000937026 17 1 0.000136375 -0.000000003 0.000097317 18 1 0.000060020 -0.000000016 0.000051500 19 1 -0.000543607 -0.000282255 0.000937094 20 8 0.001637944 0.000632653 0.001209871 21 8 0.001637572 -0.000632601 0.001209859 22 1 0.000739809 0.000006667 0.000155877 23 1 0.000739744 -0.000006675 0.000155875 ------------------------------------------------------------------- Cartesian Forces: Max 0.016171827 RMS 0.005287922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006424 at pt 34 Maximum DWI gradient std dev = 0.007217868 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.03106 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642922 0.722926 1.440799 2 6 0 -1.095838 1.381182 0.345635 3 6 0 -2.118855 0.771270 -0.575962 4 6 0 -2.118845 -0.771273 -0.575968 5 6 0 -1.095824 -1.381183 0.345627 6 6 0 -0.642919 -0.722929 1.440798 7 1 0 -0.126136 1.237539 2.246153 8 1 0 -0.909129 2.444401 0.204341 9 1 0 -3.110536 1.129930 -0.217522 10 1 0 -3.110522 -1.129948 -0.217532 11 1 0 -0.909114 -2.444402 0.204333 12 1 0 -0.126135 -1.237543 2.246153 13 6 0 0.650950 0.678556 -1.023307 14 6 0 2.372019 0.000019 0.327056 15 6 0 0.650960 -0.678582 -1.023289 16 1 0 0.207363 1.440193 -1.629933 17 1 0 3.417680 0.000024 -0.004669 18 1 0 2.202301 0.000031 1.411471 19 1 0 0.207398 -1.440240 -1.629906 20 8 0 1.714701 1.166380 -0.244173 21 8 0 1.714722 -1.166368 -0.244144 22 1 0 -2.025925 -1.157728 -1.607128 23 1 0 -2.025940 1.157734 -1.607119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355662 0.000000 3 C 2.499608 1.505954 0.000000 4 C 2.911757 2.555183 1.542543 0.000000 5 C 2.414911 2.762365 2.555185 1.505955 0.000000 6 C 1.445854 2.414912 2.911758 2.499608 1.355662 7 H 1.086504 2.138440 3.486068 3.996322 3.377869 8 H 2.136159 1.088696 2.207188 3.523189 3.832742 9 H 3.000800 2.106960 1.113798 2.174053 3.268316 10 H 3.503177 3.268315 2.174053 1.113799 2.106958 11 H 3.410524 3.832744 3.523192 2.207188 1.088697 12 H 2.181536 3.377871 3.996323 3.486068 2.138441 13 C 2.783503 2.327865 2.807228 3.158145 3.027825 14 C 3.294372 3.732826 4.645236 4.645234 3.732827 15 C 3.116100 3.027851 3.158171 2.807224 2.327839 16 H 3.266015 2.367422 2.640001 3.378264 3.682567 17 H 4.370407 4.733092 5.619112 5.619110 4.733092 18 H 2.935767 3.731127 4.818411 4.818415 3.731139 19 H 3.851177 3.682610 3.378317 2.640020 2.367405 20 O 2.931581 2.879782 3.868119 4.308209 3.838879 21 O 3.459328 3.838894 4.308231 3.868132 2.879783 22 H 3.839195 3.335328 2.189286 1.105112 2.174459 23 H 3.375145 2.174458 1.105112 2.189286 3.335331 6 7 8 9 10 6 C 0.000000 7 H 2.181536 0.000000 8 H 3.410524 2.497718 0.000000 9 H 3.503176 3.871424 2.598460 0.000000 10 H 3.000798 4.536662 4.219014 2.259878 0.000000 11 H 2.136159 4.282380 4.888804 4.219013 2.598452 12 H 1.086504 2.475082 4.282381 4.536658 3.871419 13 C 3.116098 3.406713 2.656911 3.873216 4.250721 14 C 3.294377 3.384548 4.093409 5.624204 5.624202 15 C 2.783489 3.868417 3.700537 4.250744 3.873205 16 H 3.851164 3.895681 2.370559 3.619340 4.428190 17 H 4.370412 4.376788 4.973927 6.628695 6.628693 18 H 2.935780 2.765816 4.136799 5.670672 5.670678 19 H 3.266006 4.722879 4.438641 4.428237 3.619347 20 O 3.459333 3.097656 2.952793 4.825448 5.343839 21 O 2.931576 3.920346 4.485911 5.343857 4.825455 22 H 3.375146 4.918768 4.183777 2.888038 1.762980 23 H 3.839198 4.296898 2.486799 1.762980 2.888037 11 12 13 14 15 11 H 0.000000 12 H 2.497718 0.000000 13 C 3.700509 3.868419 0.000000 14 C 4.093420 3.384563 2.290409 0.000000 15 C 2.656880 3.406694 1.357137 2.290409 0.000000 16 H 4.438596 4.722874 1.069979 3.254173 2.248110 17 H 4.973938 4.376803 3.025364 1.097018 3.025365 18 H 4.136827 2.765845 2.965675 1.097615 2.965675 19 H 2.370522 3.895660 2.248110 3.254172 1.069980 20 O 4.485902 3.920364 1.405912 1.455599 2.267697 21 O 2.952799 3.097645 2.267697 1.455599 1.405913 22 H 2.486803 4.296900 3.298248 4.941999 2.781396 23 H 4.183784 4.918772 2.781401 4.942002 3.298289 16 17 18 19 20 16 H 0.000000 17 H 3.875784 0.000000 18 H 3.912030 1.866172 0.000000 19 H 2.880433 3.875780 3.912032 0.000000 20 O 2.065762 2.077952 2.083094 3.314618 0.000000 21 O 3.314619 2.077952 2.083094 2.065761 2.332748 22 H 3.425973 5.791468 5.322616 2.251236 4.609925 23 H 2.251211 5.791472 5.322611 3.426046 3.981218 21 22 23 21 O 0.000000 22 H 3.981236 0.000000 23 H 4.609958 2.315462 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214799 1.0609532 0.9778038 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7206103305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.191385672739E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=5.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618632 0.002158492 -0.000197338 2 6 -0.016118121 0.005981547 0.012352128 3 6 -0.001109278 0.000137194 0.001197383 4 6 -0.001109490 -0.000137393 0.001197326 5 6 -0.016119266 -0.005981884 0.012352858 6 6 -0.000618537 -0.002158326 -0.000197376 7 1 0.000835591 -0.000205177 -0.000356877 8 1 -0.001303852 0.000457479 0.000833795 9 1 -0.000525276 -0.000164494 -0.000913965 10 1 -0.000525330 0.000164494 -0.000914065 11 1 -0.001303849 -0.000457479 0.000833804 12 1 0.000835660 0.000205215 -0.000356902 13 6 0.015340724 -0.001757308 -0.015393817 14 6 0.001651337 0.000000059 0.000902537 15 6 0.015341681 0.001757499 -0.015394717 16 1 -0.000283179 0.000232005 0.000647832 17 1 0.000152349 0.000000001 0.000115070 18 1 0.000065527 -0.000000013 0.000055120 19 1 -0.000283229 -0.000231999 0.000647888 20 8 0.002033921 0.000570100 0.001115850 21 8 0.002033662 -0.000570004 0.001115811 22 1 0.000813825 0.000028295 0.000178830 23 1 0.000813761 -0.000028300 0.000178824 ------------------------------------------------------------------- Cartesian Forces: Max 0.016119266 RMS 0.005232905 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 = 0.000003880 at pt 34 Maximum DWI gradient std dev = 0.005228304 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28885 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643464 0.724689 1.440669 2 6 0 -1.109962 1.386284 0.356439 3 6 0 -2.120018 0.771388 -0.574829 4 6 0 -2.120008 -0.771392 -0.574835 5 6 0 -1.109949 -1.386286 0.356431 6 6 0 -0.643461 -0.724692 1.440667 7 1 0 -0.117682 1.235606 2.242739 8 1 0 -0.923882 2.449330 0.213894 9 1 0 -3.116482 1.128392 -0.227465 10 1 0 -3.116469 -1.128410 -0.227475 11 1 0 -0.923867 -2.449331 0.213886 12 1 0 -0.117681 -1.235610 2.242739 13 6 0 0.664441 0.677036 -1.036767 14 6 0 2.373509 0.000019 0.327865 15 6 0 0.664452 -0.677062 -1.036750 16 1 0 0.205222 1.443091 -1.625023 17 1 0 3.419365 0.000024 -0.003358 18 1 0 2.202981 0.000031 1.412077 19 1 0 0.205256 -1.443138 -1.624996 20 8 0 1.716172 1.166737 -0.243479 21 8 0 1.716193 -1.166725 -0.243450 22 1 0 -2.017088 -1.157349 -1.605338 23 1 0 -2.017104 1.157355 -1.605329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353101 0.000000 3 C 2.498924 1.505180 0.000000 4 C 2.912163 2.557935 1.542780 0.000000 5 C 2.418552 2.772570 2.557937 1.505181 0.000000 6 C 1.449381 2.418553 2.912164 2.498924 1.353102 7 H 1.086646 2.136692 3.487626 3.997008 3.378915 8 H 2.134947 1.088582 2.206426 3.525034 3.842771 9 H 3.010226 2.105605 1.114026 2.173202 3.269665 10 H 3.511757 3.269666 2.173201 1.114026 2.105604 11 H 3.414385 3.842773 3.525037 2.206426 1.088583 12 H 2.182323 3.378917 3.997009 3.487626 2.136693 13 C 2.801888 2.364860 2.824093 3.172457 3.057247 14 C 3.296302 3.749283 4.647758 4.647756 3.749285 15 C 3.132595 3.057273 3.172484 2.824089 2.364836 16 H 3.261110 2.378892 2.638340 3.378391 3.696107 17 H 4.372292 4.750366 5.621952 5.621950 4.750367 18 H 2.937380 3.743216 4.819865 4.819870 3.743229 19 H 3.849429 3.696149 3.378443 2.638359 2.378876 20 O 2.932515 2.897437 3.870717 4.310733 3.855487 21 O 3.461458 3.855500 4.310755 3.870729 2.897438 22 H 3.834979 3.337891 2.189195 1.105212 2.173442 23 H 3.369301 2.173441 1.105212 2.189195 3.337895 6 7 8 9 10 6 C 0.000000 7 H 2.182323 0.000000 8 H 3.414386 2.497859 0.000000 9 H 3.511754 3.886670 2.597532 0.000000 10 H 3.010225 4.547885 4.219298 2.256802 0.000000 11 H 2.134947 4.283100 4.898662 4.219296 2.597525 12 H 1.086646 2.471216 4.283101 4.547881 3.886667 13 C 3.132592 3.417437 2.688485 3.892823 4.267303 14 C 3.296307 3.376307 4.109125 5.632195 5.632194 15 C 2.801874 3.876220 3.723069 4.267326 3.892814 16 H 3.849416 3.886760 2.380968 3.617447 4.427120 17 H 4.372297 4.368331 4.991002 6.636320 6.636318 18 H 2.937392 2.757195 4.148733 5.679611 5.679618 19 H 3.261101 4.715860 4.450594 4.427167 3.617454 20 O 3.461463 3.090153 2.970543 4.832833 5.349989 21 O 2.932510 3.913493 4.500558 5.350007 4.832841 22 H 3.369301 4.913418 4.184835 2.886489 1.762947 23 H 3.834982 4.292034 2.484734 1.762947 2.886487 11 12 13 14 15 11 H 0.000000 12 H 2.497859 0.000000 13 C 3.723041 3.876221 0.000000 14 C 4.109136 3.376321 2.289430 0.000000 15 C 2.688454 3.417419 1.354098 2.289430 0.000000 16 H 4.450549 4.715854 1.069470 3.255411 2.247667 17 H 4.991013 4.368345 3.019253 1.097053 3.019253 18 H 4.148761 2.757223 2.970232 1.097540 2.970232 19 H 2.380931 3.886738 2.247667 3.255410 1.069471 20 O 4.500549 3.913511 1.405436 1.455939 2.266052 21 O 2.970548 3.090142 2.266052 1.455938 1.405437 22 H 2.484739 4.292035 3.298309 4.934989 2.782916 23 H 4.184842 4.913422 2.782921 4.934992 3.298350 16 17 18 19 20 16 H 0.000000 17 H 3.878525 0.000000 18 H 3.911194 1.866292 0.000000 19 H 2.886229 3.878521 3.911196 0.000000 20 O 2.065915 2.078399 2.083039 3.317063 0.000000 21 O 3.317064 2.078399 2.083039 2.065915 2.333462 22 H 3.420722 5.784537 5.315383 2.240731 4.603615 23 H 2.240706 5.784541 5.315379 3.420795 3.973924 21 22 23 21 O 0.000000 22 H 3.973942 0.000000 23 H 4.603648 2.314705 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135814 1.0557058 0.9737726 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3151610185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.224243166181E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 -0.000548685 0.001628674 0.000028879 2 6 -0.015518535 0.005468004 0.011693430 3 6 -0.001523291 0.000153816 0.001351234 4 6 -0.001523506 -0.000153993 0.001351195 5 6 -0.015519554 -0.005468309 0.011694077 6 6 -0.000548635 -0.001628528 0.000028864 7 1 0.000731765 -0.000176801 -0.000318789 8 1 -0.001478287 0.000481127 0.000966865 9 1 -0.000547233 -0.000141546 -0.000972310 10 1 -0.000547282 0.000141549 -0.000972405 11 1 -0.001478299 -0.000481132 0.000966880 12 1 0.000731825 0.000176835 -0.000318810 13 6 0.014775398 -0.001205331 -0.014791410 14 6 0.001694652 0.000000055 0.000918839 15 6 0.014776155 0.001205462 -0.014792159 16 1 -0.000035713 0.000177849 0.000359621 17 1 0.000163030 0.000000004 0.000132334 18 1 0.000063449 -0.000000010 0.000055947 19 1 -0.000035752 -0.000177843 0.000359664 20 8 0.002334604 0.000467076 0.000930586 21 8 0.002334430 -0.000466953 0.000930515 22 1 0.000849761 0.000048565 0.000198481 23 1 0.000849701 -0.000048568 0.000198471 ------------------------------------------------------------------- Cartesian Forces: Max 0.015519554 RMS 0.005015374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002341 at pt 34 Maximum DWI gradient std dev = 0.003920138 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54665 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643971 0.726066 1.440728 2 6 0 -1.124074 1.391088 0.367052 3 6 0 -2.121584 0.771517 -0.573522 4 6 0 -2.121575 -0.771521 -0.573529 5 6 0 -1.124061 -1.391089 0.367045 6 6 0 -0.643967 -0.726069 1.440726 7 1 0 -0.110058 1.233888 2.239587 8 1 0 -0.940949 2.454636 0.225138 9 1 0 -3.122855 1.127094 -0.238298 10 1 0 -3.122842 -1.127112 -0.238309 11 1 0 -0.940934 -2.454637 0.225131 12 1 0 -0.110057 -1.233891 2.239587 13 6 0 0.677923 0.675939 -1.050167 14 6 0 2.375093 0.000019 0.328721 15 6 0 0.677935 -0.675965 -1.050150 16 1 0 0.205649 1.445337 -1.622741 17 1 0 3.421226 0.000024 -0.001792 18 1 0 2.203632 0.000031 1.412706 19 1 0 0.205682 -1.445384 -1.622714 20 8 0 1.717897 1.167032 -0.242902 21 8 0 1.717918 -1.167020 -0.242874 22 1 0 -2.007585 -1.156763 -1.603294 23 1 0 -2.007601 1.156769 -1.603285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351123 0.000000 3 C 2.498522 1.504518 0.000000 4 C 2.912612 2.560581 1.543038 0.000000 5 C 2.421906 2.782177 2.560583 1.504519 0.000000 6 C 1.452135 2.421907 2.912613 2.498522 1.351123 7 H 1.086794 2.135258 3.489070 3.997685 3.380107 8 H 2.133965 1.088489 2.205595 3.527014 3.852696 9 H 3.020731 2.105058 1.114161 2.172483 3.271523 10 H 3.521114 3.271524 2.172482 1.114161 2.105056 11 H 3.418002 3.852698 3.527017 2.205595 1.088489 12 H 2.182813 3.380109 3.997685 3.489070 2.135259 13 C 2.820368 2.401487 2.841402 3.187399 3.086785 14 C 3.298250 3.765729 4.650738 4.650737 3.765731 15 C 3.149222 3.086811 3.187426 2.841400 2.401465 16 H 3.259455 2.393821 2.640247 3.381017 3.711157 17 H 4.374223 4.767689 5.625373 5.625372 4.767691 18 H 2.938835 3.755270 4.821596 4.821600 3.755285 19 H 3.849907 3.711198 3.381068 2.640266 2.393805 20 O 2.933851 2.915312 3.873934 4.313797 3.872047 21 O 3.463641 3.872059 4.313819 3.873946 2.915314 22 H 3.830216 3.339820 2.188993 1.105360 2.172039 23 H 3.363184 2.172038 1.105360 2.188993 3.339824 6 7 8 9 10 6 C 0.000000 7 H 2.182812 0.000000 8 H 3.418002 2.497721 0.000000 9 H 3.521111 3.902341 2.595737 0.000000 10 H 3.020731 4.559733 4.219521 2.254207 0.000000 11 H 2.133966 4.284111 4.909272 4.219519 2.595731 12 H 1.086794 2.467780 4.284112 4.559728 3.902339 13 C 3.149218 3.428513 2.722299 3.912619 4.284382 14 C 3.298255 3.368950 4.126986 5.640855 5.640855 15 C 2.820355 3.884694 3.748040 4.284405 3.912611 16 H 3.849894 3.880974 2.397504 3.618964 4.428656 17 H 4.374228 4.360754 5.010508 6.644638 6.644638 18 H 2.938848 2.749418 4.162186 5.689248 5.689255 19 H 3.259445 4.711217 4.465364 4.428703 3.618970 20 O 3.463646 3.083609 2.991062 4.840919 5.356854 21 O 2.933846 3.907489 4.517189 5.356871 4.840927 22 H 3.363184 4.907500 4.186057 2.884969 1.762913 23 H 3.830219 4.286523 2.483009 1.762913 2.884967 11 12 13 14 15 11 H 0.000000 12 H 2.497721 0.000000 13 C 3.748012 3.884694 0.000000 14 C 4.126997 3.368963 2.288796 0.000000 15 C 2.722270 3.428495 1.351904 2.288796 0.000000 16 H 4.465319 4.711211 1.069045 3.256323 2.247407 17 H 5.010519 4.360767 3.013580 1.097102 3.013580 18 H 4.162214 2.749445 2.974959 1.097461 2.974959 19 H 2.397467 3.880952 2.247406 3.256322 1.069045 20 O 4.517181 3.907506 1.405132 1.456221 2.264908 21 O 2.991067 3.083598 2.264909 1.456221 1.405132 22 H 2.483013 4.286524 3.297984 4.927341 2.783729 23 H 4.186064 4.907504 2.783735 4.927345 3.298026 16 17 18 19 20 16 H 0.000000 17 H 3.880250 0.000000 18 H 3.910855 1.866371 0.000000 19 H 2.890721 3.880247 3.910857 0.000000 20 O 2.065988 2.078791 2.082995 3.318945 0.000000 21 O 3.318946 2.078791 2.082995 2.065987 2.334052 22 H 3.416095 5.777106 5.307426 2.232090 4.596728 23 H 2.232067 5.777110 5.307422 3.416168 3.966117 21 22 23 21 O 0.000000 22 H 3.966134 0.000000 23 H 4.596761 2.313533 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056809 1.0501945 0.9696016 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8885007905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.255571869003E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 -0.000505433 0.001209516 0.000170678 2 6 -0.014627350 0.004802719 0.010886801 3 6 -0.001851132 0.000150868 0.001439419 4 6 -0.001851337 -0.000151022 0.001439395 5 6 -0.014628243 -0.004802983 0.010887365 6 6 -0.000505416 -0.001209390 0.000170682 7 1 0.000617358 -0.000146469 -0.000275805 8 1 -0.001587790 0.000476366 0.001053139 9 1 -0.000542010 -0.000110530 -0.000988377 10 1 -0.000542052 0.000110535 -0.000988464 11 1 -0.001587811 -0.000476378 0.001053159 12 1 0.000617405 0.000146497 -0.000275825 13 6 0.013962961 -0.000814491 -0.013854043 14 6 0.001692491 0.000000047 0.000913502 15 6 0.013963541 0.000814576 -0.013854658 16 1 0.000172045 0.000129877 0.000107226 17 1 0.000169482 0.000000007 0.000149174 18 1 0.000054105 -0.000000008 0.000054622 19 1 0.000172013 -0.000129868 0.000107260 20 8 0.002550565 0.000348231 0.000687781 21 8 0.002550465 -0.000348095 0.000687691 22 1 0.000853098 0.000065090 0.000214646 23 1 0.000853043 -0.000065093 0.000214633 ------------------------------------------------------------------- Cartesian Forces: Max 0.014628243 RMS 0.004711529 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 = 0.000001393 at pt 34 Maximum DWI gradient std dev = 0.003064913 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.80447 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644472 0.727145 1.440922 2 6 0 -1.138143 1.395517 0.377498 3 6 0 -2.123533 0.771642 -0.572069 4 6 0 -2.123524 -0.771646 -0.572075 5 6 0 -1.138131 -1.395519 0.377491 6 6 0 -0.644468 -0.727148 1.440920 7 1 0 -0.103307 1.232398 2.236721 8 1 0 -0.960068 2.460151 0.237868 9 1 0 -3.129506 1.126101 -0.249813 10 1 0 -3.129493 -1.126119 -0.249826 11 1 0 -0.960053 -2.460152 0.237861 12 1 0 -0.103305 -1.232401 2.236720 13 6 0 0.691394 0.675141 -1.063420 14 6 0 2.376763 0.000019 0.329622 15 6 0 0.691406 -0.675166 -1.063404 16 1 0 0.208391 1.447032 -1.622882 17 1 0 3.423264 0.000024 0.000074 18 1 0 2.204177 0.000031 1.413348 19 1 0 0.208424 -1.447079 -1.622855 20 8 0 1.719871 1.167258 -0.242482 21 8 0 1.719892 -1.167246 -0.242453 22 1 0 -1.997571 -1.155989 -1.600983 23 1 0 -1.997588 1.155995 -1.600974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349557 0.000000 3 C 2.498346 1.503959 0.000000 4 C 2.913095 2.563057 1.543287 0.000000 5 C 2.424930 2.791037 2.563058 1.503959 0.000000 6 C 1.454292 2.424931 2.913096 2.498347 1.349557 7 H 1.086939 2.134058 3.490403 3.998350 3.381352 8 H 2.133131 1.088417 2.204703 3.529044 3.862304 9 H 3.032020 2.105144 1.114213 2.171933 3.273782 10 H 3.531083 3.273784 2.171933 1.114213 2.105143 11 H 3.421375 3.862305 3.529046 2.204703 1.088417 12 H 2.183111 3.381354 3.998350 3.490403 2.134059 13 C 2.838833 2.437703 2.859118 3.202869 3.116251 14 C 3.300236 3.782099 4.654150 4.654149 3.782102 15 C 3.165864 3.116276 3.202896 2.859116 2.437682 16 H 3.260753 2.411914 2.645417 3.385934 3.727561 17 H 4.376210 4.785006 5.629360 5.629359 4.785009 18 H 2.940111 3.767157 4.823519 4.823524 3.767172 19 H 3.852455 3.727601 3.385985 2.645435 2.411899 20 O 2.935586 2.933380 3.877743 4.317367 3.888492 21 O 3.465931 3.888503 4.317389 3.877756 2.933383 22 H 3.824951 3.341135 2.188673 1.105547 2.170339 23 H 3.356779 2.170338 1.105547 2.188673 3.341140 6 7 8 9 10 6 C 0.000000 7 H 2.183111 0.000000 8 H 3.421375 2.497364 0.000000 9 H 3.531079 3.918167 2.593064 0.000000 10 H 3.032021 4.572015 4.219667 2.252220 0.000000 11 H 2.133131 4.285368 4.920303 4.219664 2.593058 12 H 1.086939 2.464798 4.285369 4.572009 3.918166 13 C 3.165859 3.439916 2.758068 3.932505 4.301820 14 C 3.300241 3.362519 4.146698 5.650026 5.650027 15 C 2.838821 3.893738 3.775035 4.301844 3.932498 16 H 3.852442 3.878113 2.419525 3.623516 4.432591 17 H 4.376215 4.354083 5.032133 6.653516 6.653516 18 H 2.940124 2.742472 4.176888 5.699325 5.699333 19 H 3.260743 4.708832 4.482646 4.432637 3.623523 20 O 3.465936 3.078095 3.014031 4.849557 5.364323 21 O 2.935580 3.902390 4.535515 5.364340 4.849565 22 H 3.356779 4.901081 4.187392 2.883551 1.762886 23 H 3.824955 4.280426 2.481656 1.762886 2.883549 11 12 13 14 15 11 H 0.000000 12 H 2.497365 0.000000 13 C 3.775007 3.893737 0.000000 14 C 4.146710 3.362532 2.288411 0.000000 15 C 2.758040 3.439898 1.350307 2.288411 0.000000 16 H 4.482601 4.708826 1.068693 3.256985 2.247230 17 H 5.032145 4.354095 3.008307 1.097163 3.008307 18 H 4.176915 2.742499 2.979709 1.097383 2.979709 19 H 2.419488 3.878090 2.247230 3.256985 1.068694 20 O 4.535507 3.902406 1.404950 1.456453 2.264107 21 O 3.014037 3.078083 2.264107 1.456453 1.404950 22 H 2.481659 4.280426 3.297353 4.919185 2.784022 23 H 4.187399 4.901086 2.784028 4.919190 3.297396 16 17 18 19 20 16 H 0.000000 17 H 3.881137 0.000000 18 H 3.910968 1.866418 0.000000 19 H 2.894111 3.881134 3.910970 0.000000 20 O 2.065999 2.079138 2.082965 3.320340 0.000000 21 O 3.320341 2.079138 2.082965 2.065999 2.334503 22 H 3.412105 5.769332 5.298798 2.225225 4.589376 23 H 2.225203 5.769338 5.298794 3.412178 3.957920 21 22 23 21 O 0.000000 22 H 3.957936 0.000000 23 H 4.589410 2.311983 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978991 1.0444578 0.9653185 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4466929802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.284993155958E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 -0.000487603 0.000891709 0.000256398 2 6 -0.013601320 0.004090974 0.010022347 3 6 -0.002089168 0.000134156 0.001470551 4 6 -0.002089356 -0.000134290 0.001470538 5 6 -0.013602086 -0.004091201 0.010022832 6 6 -0.000487614 -0.000891602 0.000256410 7 1 0.000505294 -0.000117108 -0.000232357 8 1 -0.001637492 0.000449166 0.001095670 9 1 -0.000517933 -0.000078345 -0.000970750 10 1 -0.000517967 0.000078351 -0.000970828 11 1 -0.001637520 -0.000449180 0.001095693 12 1 0.000505330 0.000117132 -0.000232373 13 6 0.013032180 -0.000548162 -0.012746154 14 6 0.001656587 0.000000042 0.000894268 15 6 0.013032613 0.000548217 -0.012746638 16 1 0.000331994 0.000091647 -0.000094668 17 1 0.000172567 0.000000008 0.000165571 18 1 0.000038624 -0.000000008 0.000051684 19 1 0.000331969 -0.000091640 -0.000094642 20 8 0.002700640 0.000233047 0.000416158 21 8 0.002700592 -0.000232912 0.000416050 22 1 0.000829860 0.000076652 0.000227128 23 1 0.000829812 -0.000076654 0.000227113 ------------------------------------------------------------------- Cartesian Forces: Max 0.013602086 RMS 0.004368115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000799 at pt 34 Maximum DWI gradient std dev = 0.002547674 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06229 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644998 0.727993 1.441218 2 6 0 -1.152161 1.399531 0.387794 3 6 0 -2.125839 0.771752 -0.570493 4 6 0 -2.125830 -0.771756 -0.570499 5 6 0 -1.152150 -1.399532 0.387788 6 6 0 -0.644995 -0.727996 1.441217 7 1 0 -0.097430 1.231137 2.234154 8 1 0 -0.980942 2.465715 0.251860 9 1 0 -3.136317 1.125431 -0.261812 10 1 0 -3.136305 -1.125449 -0.261825 11 1 0 -0.980928 -2.465717 0.251853 12 1 0 -0.097427 -1.231139 2.234153 13 6 0 0.704857 0.674552 -1.076465 14 6 0 2.378509 0.000019 0.330567 15 6 0 0.704869 -0.674578 -1.076449 16 1 0 0.213174 1.448281 -1.625174 17 1 0 3.425479 0.000024 0.002289 18 1 0 2.204536 0.000030 1.413993 19 1 0 0.213207 -1.448329 -1.625146 20 8 0 1.722097 1.167414 -0.242251 21 8 0 1.722118 -1.167401 -0.242223 22 1 0 -1.987210 -1.155057 -1.598398 23 1 0 -1.987228 1.155063 -1.598390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348288 0.000000 3 C 2.498357 1.503486 0.000000 4 C 2.913609 2.565315 1.543508 0.000000 5 C 2.427609 2.799063 2.565316 1.503486 0.000000 6 C 1.455989 2.427609 2.913610 2.498358 1.348288 7 H 1.087074 2.133040 3.491636 3.999008 3.382591 8 H 2.132396 1.088367 2.203762 3.531043 3.871425 9 H 3.043836 2.105705 1.114198 2.171563 3.276330 10 H 3.541499 3.276332 2.171563 1.114198 2.105704 11 H 3.424503 3.871426 3.531044 2.203762 1.088368 12 H 2.183295 3.382592 3.999008 3.491637 2.133040 13 C 2.857218 2.473492 2.877203 3.218788 3.145527 14 C 3.302285 3.798359 4.657964 4.657964 3.798364 15 C 3.182452 3.145552 3.218816 2.877202 2.473473 16 H 3.264665 2.432808 2.653494 3.392911 3.745153 17 H 4.378269 4.802293 5.633895 5.633894 4.802297 18 H 2.941176 3.778769 4.825545 4.825550 3.778784 19 H 3.856875 3.745191 3.392961 2.653512 2.432793 20 O 2.937737 2.951642 3.882126 4.321420 3.904799 21 O 3.468390 3.904809 4.321441 3.882139 2.951645 22 H 3.819252 3.341884 2.188241 1.105763 2.168416 23 H 3.350103 2.168416 1.105763 2.188241 3.341888 6 7 8 9 10 6 C 0.000000 7 H 2.183295 0.000000 8 H 3.424503 2.496852 0.000000 9 H 3.541494 3.933936 2.589567 0.000000 10 H 3.043838 4.584557 4.219706 2.250880 0.000000 11 H 2.132396 4.286818 4.931432 4.219703 2.589562 12 H 1.087074 2.462276 4.286819 4.584551 3.933936 13 C 3.182446 3.451616 2.795466 3.952413 4.319510 14 C 3.302290 3.357018 4.167945 5.659573 5.659574 15 C 2.857207 3.903271 3.803657 4.319534 3.952406 16 H 3.856863 3.877891 2.446291 3.630713 4.438673 17 H 4.378274 4.348303 5.055538 6.662841 6.662841 18 H 2.941188 2.736299 4.192544 5.709602 5.709610 19 H 3.264655 4.708527 4.502098 4.438719 3.630719 20 O 3.468395 3.073649 3.039104 4.858634 5.372306 21 O 2.937732 3.898228 4.555237 5.372322 4.858643 22 H 3.350102 4.894246 4.188797 2.882279 1.762873 23 H 3.819255 4.273817 2.480694 1.762873 2.882276 11 12 13 14 15 11 H 0.000000 12 H 2.496852 0.000000 13 C 3.803629 3.903270 0.000000 14 C 4.167957 3.357030 2.288197 0.000000 15 C 2.795439 3.451598 1.349131 2.288197 0.000000 16 H 4.502054 4.708521 1.068405 3.257462 2.247086 17 H 5.055550 4.348315 3.003412 1.097229 3.003412 18 H 4.192572 2.736325 2.984359 1.097305 2.984359 19 H 2.446255 3.877868 2.247086 3.257462 1.068405 20 O 4.555230 3.898243 1.404850 1.456643 2.263531 21 O 3.039110 3.073637 2.263531 1.456643 1.404850 22 H 2.480698 4.273818 3.296530 4.910663 2.783987 23 H 4.188804 4.894251 2.783993 4.910668 3.296574 16 17 18 19 20 16 H 0.000000 17 H 3.881364 0.000000 18 H 3.911456 1.866443 0.000000 19 H 2.896610 3.881361 3.911458 0.000000 20 O 2.065965 2.079449 2.082949 3.321334 0.000000 21 O 3.321334 2.079449 2.082949 2.065965 2.334815 22 H 3.408780 5.761390 5.289562 2.220036 4.581699 23 H 2.220015 5.761396 5.289559 3.408853 3.949475 21 22 23 21 O 0.000000 22 H 3.949491 0.000000 23 H 4.581733 2.310120 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8903164 1.0385244 0.9609406 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9942654961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.312332409918E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=5.24D-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 -0.000493280 0.000655825 0.000308310 2 6 -0.012532792 0.003399334 0.009152076 3 6 -0.002245099 0.000110222 0.001456697 4 6 -0.002245265 -0.000110336 0.001456693 5 6 -0.012533442 -0.003399525 0.009152488 6 6 -0.000493316 -0.000655737 0.000308327 7 1 0.000402796 -0.000090538 -0.000191403 8 1 -0.001635911 0.000406100 0.001100774 9 1 -0.000482441 -0.000049716 -0.000928177 10 1 -0.000482468 0.000049723 -0.000928244 11 1 -0.001635942 -0.000406114 0.001100798 12 1 0.000402823 0.000090557 -0.000191416 13 6 0.012057605 -0.000369500 -0.011575605 14 6 0.001595808 0.000000038 0.000866441 15 6 0.012057916 0.000369533 -0.011575969 16 1 0.000446001 0.000063230 -0.000244137 17 1 0.000172980 0.000000008 0.000181452 18 1 0.000018560 -0.000000006 0.000047589 19 1 0.000445980 -0.000063224 -0.000244117 20 8 0.002803543 0.000134051 0.000137967 21 8 0.002803536 -0.000133923 0.000137844 22 1 0.000786225 0.000082954 0.000235814 23 1 0.000786183 -0.000082956 0.000235798 ------------------------------------------------------------------- Cartesian Forces: Max 0.012533442 RMS 0.004013549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002303480 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32013 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645583 0.728663 1.441601 2 6 0 -1.166130 1.403111 0.397952 3 6 0 -2.128481 0.771840 -0.568816 4 6 0 -2.128472 -0.771844 -0.568822 5 6 0 -1.166119 -1.403113 0.397947 6 6 0 -0.645579 -0.728666 1.441600 7 1 0 -0.092401 1.230097 2.231886 8 1 0 -1.003264 2.471182 0.266883 9 1 0 -3.143204 1.125067 -0.274111 10 1 0 -3.143193 -1.125085 -0.274125 11 1 0 -1.003251 -2.471183 0.266876 12 1 0 -0.092398 -1.230100 2.231885 13 6 0 0.718317 0.674114 -1.089260 14 6 0 2.380322 0.000019 0.331558 15 6 0 0.718330 -0.674140 -1.089244 16 1 0 0.219728 1.449185 -1.629320 17 1 0 3.427875 0.000024 0.004909 18 1 0 2.204625 0.000030 1.414630 19 1 0 0.219761 -1.449232 -1.629291 20 8 0 1.724587 1.167506 -0.242241 21 8 0 1.724608 -1.167493 -0.242212 22 1 0 -1.976667 -1.154008 -1.595535 23 1 0 -1.976685 1.154014 -1.595527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347239 0.000000 3 C 2.498525 1.503084 0.000000 4 C 2.914153 2.567330 1.543684 0.000000 5 C 2.429947 2.806223 2.567331 1.503085 0.000000 6 C 1.457329 2.429948 2.914153 2.498526 1.347239 7 H 1.087196 2.132168 3.492786 3.999665 3.383785 8 H 2.131730 1.088339 2.202786 3.532947 3.879930 9 H 3.055964 2.106609 1.114129 2.171361 3.279057 10 H 3.552204 3.279060 2.171360 1.114129 2.106608 11 H 3.427379 3.879931 3.532948 2.202786 1.088339 12 H 2.183418 3.383786 3.999665 3.492786 2.132168 13 C 2.875492 2.508859 2.895629 3.235098 3.174548 14 C 3.304424 3.814498 4.662154 4.662154 3.814503 15 C 3.198952 3.174572 3.235125 2.895628 2.508842 16 H 3.270852 2.456126 2.664123 3.401716 3.763773 17 H 4.380417 4.819544 5.638967 5.638966 4.819549 18 H 2.941992 3.790021 4.827583 4.827588 3.790037 19 H 3.862956 3.763810 3.401765 2.664141 2.456112 20 O 2.940342 2.970117 3.887072 4.325944 3.920982 21 O 3.471086 3.920992 4.325965 3.887085 2.970122 22 H 3.813193 3.342128 2.187714 1.105999 2.166336 23 H 3.343188 2.166335 1.105999 2.187714 3.342133 6 7 8 9 10 6 C 0.000000 7 H 2.183418 0.000000 8 H 3.427379 2.496238 0.000000 9 H 3.552199 3.949487 2.585351 0.000000 10 H 3.055967 4.597206 4.219611 2.250151 0.000000 11 H 2.131730 4.288402 4.942365 4.219607 2.585346 12 H 1.087196 2.460197 4.288403 4.597199 3.949489 13 C 3.198946 3.463581 2.834152 3.972300 4.337374 14 C 3.304430 3.352417 4.190404 5.669383 5.669385 15 C 2.875481 3.913223 3.833538 4.337399 3.972294 16 H 3.862944 3.879991 2.477049 3.640186 4.446645 17 H 4.380422 4.343368 5.080378 6.672529 6.672530 18 H 2.942005 2.730806 4.208856 5.719863 5.719872 19 H 3.270841 4.710090 4.523374 4.446691 3.640193 20 O 3.471091 3.070287 3.065934 4.868080 5.380731 21 O 2.940337 3.895013 4.576070 5.380747 4.868089 22 H 3.343187 4.887082 4.190241 2.881172 1.762879 23 H 3.813196 4.266779 2.480131 1.762879 2.881169 11 12 13 14 15 11 H 0.000000 12 H 2.496237 0.000000 13 C 3.833510 3.913220 0.000000 14 C 4.190417 3.352429 2.288097 0.000000 15 C 2.834125 3.463563 1.348254 2.288097 0.000000 16 H 4.523331 4.710084 1.068171 3.257804 2.246952 17 H 5.080391 4.343380 2.998884 1.097299 2.998884 18 H 4.208884 2.730832 2.988807 1.097231 2.988807 19 H 2.477013 3.879967 2.246952 3.257804 1.068171 20 O 4.576063 3.895028 1.404797 1.456798 2.263101 21 O 3.065940 3.070275 2.263102 1.456798 1.404798 22 H 2.480134 4.266779 3.295646 4.901920 2.783812 23 H 4.190248 4.887087 2.783819 4.901926 3.295690 16 17 18 19 20 16 H 0.000000 17 H 3.881104 0.000000 18 H 3.912224 1.866455 0.000000 19 H 2.898417 3.881102 3.912226 0.000000 20 O 2.065897 2.079732 2.082944 3.322007 0.000000 21 O 3.322007 2.079732 2.082944 2.065897 2.334999 22 H 3.406157 5.753458 5.279783 2.216436 4.573851 23 H 2.216416 5.753465 5.279781 3.406231 3.940936 21 22 23 21 O 0.000000 22 H 3.940951 0.000000 23 H 4.573885 2.308023 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829818 1.0324144 0.9564759 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5343789558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.337537019484E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=8.92D-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 -0.000520735 0.000482644 0.000341103 2 6 -0.011473628 0.002765675 0.008305894 3 6 -0.002331604 0.000084672 0.001410942 4 6 -0.002331745 -0.000084769 0.001410948 5 6 -0.011474174 -0.002765833 0.008306238 6 6 -0.000520787 -0.000482572 0.000341124 7 1 0.000313133 -0.000067758 -0.000154676 8 1 -0.001592912 0.000353506 0.001075960 9 1 -0.000441325 -0.000026981 -0.000868459 10 1 -0.000441345 0.000026989 -0.000868516 11 1 -0.001592945 -0.000353520 0.001075985 12 1 0.000313151 0.000067773 -0.000154685 13 6 0.011082671 -0.000250061 -0.010410717 14 6 0.001517239 0.000000035 0.000833748 15 6 0.011082889 0.000250080 -0.010410978 16 1 0.000520437 0.000043092 -0.000346336 17 1 0.000171289 0.000000009 0.000196684 18 1 -0.000004424 -0.000000006 0.000042723 19 1 0.000520420 -0.000043089 -0.000346318 20 8 0.002874103 0.000057099 -0.000131035 21 8 0.002874124 -0.000056983 -0.000131169 22 1 0.000728101 0.000084432 0.000240778 23 1 0.000728066 -0.000084434 0.000240761 ------------------------------------------------------------------- Cartesian Forces: Max 0.011474174 RMS 0.003664640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271103 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57797 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646264 0.729194 1.442064 2 6 0 -1.180058 1.406259 0.407982 3 6 0 -2.131437 0.771903 -0.567054 4 6 0 -2.131428 -0.771908 -0.567060 5 6 0 -1.180048 -1.406262 0.407977 6 6 0 -0.646260 -0.729197 1.442063 7 1 0 -0.088178 1.229264 2.229908 8 1 0 -1.026728 2.476426 0.282718 9 1 0 -3.150112 1.124968 -0.286548 10 1 0 -3.150101 -1.124986 -0.286563 11 1 0 -1.026715 -2.476428 0.282712 12 1 0 -0.088174 -1.229266 2.229907 13 6 0 0.731780 0.673784 -1.101779 14 6 0 2.382195 0.000019 0.332597 15 6 0 0.731793 -0.673810 -1.101764 16 1 0 0.227810 1.449827 -1.635030 17 1 0 3.430455 0.000025 0.007992 18 1 0 2.204363 0.000030 1.415251 19 1 0 0.227843 -1.449875 -1.635001 20 8 0 1.727361 1.167544 -0.242477 21 8 0 1.727382 -1.167531 -0.242449 22 1 0 -1.966097 -1.152885 -1.592393 23 1 0 -1.966116 1.152890 -1.592385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346358 0.000000 3 C 2.498824 1.502740 0.000000 4 C 2.914722 2.569091 1.543811 0.000000 5 C 2.431961 2.812521 2.569091 1.502740 0.000000 6 C 1.458391 2.431961 2.914722 2.498825 1.346358 7 H 1.087303 2.131418 3.493864 4.000325 3.384909 8 H 2.131117 1.088328 2.201793 3.534708 3.887732 9 H 3.068224 2.107751 1.114019 2.171300 3.281866 10 H 3.563052 3.281870 2.171300 1.114019 2.107751 11 H 3.429993 3.887733 3.534709 2.201793 1.088328 12 H 2.183512 3.384910 4.000324 3.493865 2.131418 13 C 2.893651 2.543820 2.914373 3.251755 3.203286 14 C 3.306686 3.830514 4.666696 4.666696 3.830520 15 C 3.215357 3.203310 3.251782 2.914372 2.543804 16 H 3.278998 2.481509 2.676976 3.412136 3.783277 17 H 4.382680 4.836767 5.644565 5.644564 4.836772 18 H 2.942528 3.800839 4.829543 4.829548 3.800855 19 H 3.870495 3.783314 3.412185 2.676993 2.481495 20 O 2.943455 2.988840 3.892583 4.330944 3.937079 21 O 3.474096 3.937088 4.330965 3.892596 2.988845 22 H 3.806851 3.341942 2.187114 1.106248 2.164152 23 H 3.336077 2.164151 1.106248 2.187114 3.341947 6 7 8 9 10 6 C 0.000000 7 H 2.183512 0.000000 8 H 3.429994 2.495564 0.000000 9 H 3.563046 3.964704 2.580555 0.000000 10 H 3.068227 4.609827 4.219356 2.249954 0.000000 11 H 2.131117 4.290056 4.952855 4.219352 2.580550 12 H 1.087303 2.458531 4.290057 4.609819 3.964706 13 C 3.215351 3.475777 2.873795 3.992149 4.355359 14 C 3.306692 3.348668 4.213768 5.679373 5.679375 15 C 2.893640 3.923529 3.864346 4.355384 3.992144 16 H 3.870484 3.884101 2.511081 3.651616 4.456267 17 H 4.382685 4.339207 5.106321 6.682523 6.682524 18 H 2.942541 2.725881 4.225532 5.729923 5.729932 19 H 3.278987 4.713298 4.546145 4.456312 3.651622 20 O 3.474101 3.068009 3.094190 4.877858 5.389552 21 O 2.943450 3.892741 4.597754 5.389568 4.877868 22 H 3.336076 4.879672 4.191700 2.880232 1.762906 23 H 3.806855 4.259391 2.479961 1.762906 2.880228 11 12 13 14 15 11 H 0.000000 12 H 2.495564 0.000000 13 C 3.864318 3.923526 0.000000 14 C 4.213780 3.348679 2.288070 0.000000 15 C 2.873770 3.475760 1.347594 2.288070 0.000000 16 H 4.546102 4.713293 1.067982 3.258047 2.246821 17 H 5.106334 4.339218 2.994727 1.097368 2.994727 18 H 4.225560 2.725906 2.992973 1.097161 2.992973 19 H 2.511045 3.884077 2.246821 3.258047 1.067982 20 O 4.597748 3.892756 1.404770 1.456925 2.262766 21 O 3.094197 3.067996 2.262767 1.456925 1.404771 22 H 2.479964 4.259390 3.294838 4.893099 2.783673 23 H 4.191708 4.879677 2.783681 4.893105 3.294883 16 17 18 19 20 16 H 0.000000 17 H 3.880513 0.000000 18 H 3.913168 1.866461 0.000000 19 H 2.899702 3.880511 3.913170 0.000000 20 O 2.065802 2.079991 2.082950 3.322433 0.000000 21 O 3.322433 2.079991 2.082950 2.065802 2.335075 22 H 3.404285 5.745712 5.269523 2.214359 4.565993 23 H 2.214340 5.745718 5.269521 3.404358 3.932459 21 22 23 21 O 0.000000 22 H 3.932473 0.000000 23 H 4.566028 2.305775 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8759212 1.0261404 0.9519250 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0690635462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.360628655452E-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=7.21D-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 -0.000567959 0.000356062 0.000363762 2 6 -0.010451126 0.002208324 0.007499802 3 6 -0.002362613 0.000061424 0.001345685 4 6 -0.002362732 -0.000061503 0.001345696 5 6 -0.010451581 -0.002208455 0.007500090 6 6 -0.000568023 -0.000356006 0.000363785 7 1 0.000236955 -0.000049124 -0.000122884 8 1 -0.001518446 0.000296924 0.001028671 9 1 -0.000398639 -0.000010596 -0.000798011 10 1 -0.000398654 0.000010604 -0.000798057 11 1 -0.001518479 -0.000296937 0.001028695 12 1 0.000236965 0.000049135 -0.000122889 13 6 0.010133038 -0.000169898 -0.009292757 14 6 0.001426797 0.000000031 0.000798868 15 6 0.010133183 0.000169909 -0.009292936 16 1 0.000562987 0.000029252 -0.000409497 17 1 0.000167926 0.000000009 0.000211070 18 1 -0.000028762 -0.000000005 0.000037375 19 1 0.000562972 -0.000029249 -0.000409482 20 8 0.002922306 0.000002891 -0.000380650 21 8 0.002922349 -0.000002788 -0.000380787 22 1 0.000660782 0.000082000 0.000242234 23 1 0.000660752 -0.000082002 0.000242216 ------------------------------------------------------------------- Cartesian Forces: Max 0.010451581 RMS 0.003330883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387134 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83582 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647084 0.729615 1.442609 2 6 0 -1.193952 1.408992 0.417891 3 6 0 -2.134693 0.771942 -0.565217 4 6 0 -2.134685 -0.771947 -0.565223 5 6 0 -1.193943 -1.408995 0.417886 6 6 0 -0.647081 -0.729617 1.442608 7 1 0 -0.084713 1.228616 2.228207 8 1 0 -1.051040 2.481350 0.299159 9 1 0 -3.157010 1.125085 -0.298979 10 1 0 -3.156999 -1.125103 -0.298995 11 1 0 -1.051027 -2.481351 0.299154 12 1 0 -0.084710 -1.228618 2.228206 13 6 0 0.745252 0.673533 -1.114009 14 6 0 2.384119 0.000019 0.333690 15 6 0 0.745265 -0.673558 -1.113994 16 1 0 0.237209 1.450276 -1.642043 17 1 0 3.433225 0.000025 0.011604 18 1 0 2.203670 0.000030 1.415846 19 1 0 0.237241 -1.450323 -1.642015 20 8 0 1.730447 1.167539 -0.242984 21 8 0 1.730468 -1.167526 -0.242956 22 1 0 -1.955645 -1.151727 -1.588972 23 1 0 -1.955665 1.151732 -1.588964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345610 0.000000 3 C 2.499228 1.502441 0.000000 4 C 2.915310 2.570601 1.543889 0.000000 5 C 2.433673 2.817987 2.570601 1.502441 0.000000 6 C 1.459232 2.433673 2.915310 2.499228 1.345610 7 H 1.087395 2.130773 3.494880 4.000986 3.385948 8 H 2.130548 1.088334 2.200801 3.536295 3.894778 9 H 3.080463 2.109053 1.113878 2.171351 3.284675 10 H 3.573910 3.284680 2.171351 1.113878 2.109053 11 H 3.432341 3.894779 3.536296 2.200801 1.088334 12 H 2.183598 3.385948 4.000985 3.494881 2.130773 13 C 2.911708 2.578396 2.933418 3.268732 3.231733 14 C 3.309110 3.846412 4.671570 4.671570 3.846419 15 C 3.231679 3.231756 3.268759 2.933418 2.578381 16 H 3.288831 2.508636 2.691768 3.423988 3.803542 17 H 4.385089 4.853970 5.650690 5.650689 4.853976 18 H 2.942755 3.811157 4.831341 4.831346 3.811174 19 H 3.879313 3.803578 3.424037 2.691785 2.508622 20 O 2.947144 3.007850 3.898672 4.336437 3.953142 21 O 3.477503 3.953150 4.336457 3.898685 3.007856 22 H 3.800298 3.341400 2.186466 1.106503 2.161910 23 H 3.328814 2.161910 1.106503 2.186466 3.341405 6 7 8 9 10 6 C 0.000000 7 H 2.183598 0.000000 8 H 3.432341 2.494866 0.000000 9 H 3.573904 3.979497 2.575332 0.000000 10 H 3.080467 4.622303 4.218928 2.250188 0.000000 11 H 2.130548 4.291720 4.962701 4.218923 2.575327 12 H 1.087395 2.457233 4.291721 4.622295 3.979500 13 C 3.231673 3.488175 2.914088 4.011960 4.373432 14 C 3.309116 3.345710 4.237748 5.689478 5.689480 15 C 2.911698 3.934137 3.895787 4.373456 4.011955 16 H 3.879301 3.889936 2.547738 3.664737 4.467327 17 H 4.385094 4.335741 5.133059 6.692789 6.692791 18 H 2.942768 2.721405 4.242295 5.739622 5.739632 19 H 3.288820 4.717942 4.570107 4.467372 3.664743 20 O 3.477508 3.066810 3.123570 4.887962 5.398748 21 O 2.947140 3.891404 4.620062 5.398764 4.887973 22 H 3.328812 4.872091 4.193160 2.879449 1.762953 23 H 3.800302 4.251725 2.480169 1.762953 2.879445 11 12 13 14 15 11 H 0.000000 12 H 2.494865 0.000000 13 C 3.895759 3.934134 0.000000 14 C 4.237762 3.345722 2.288086 0.000000 15 C 2.914064 3.488158 1.347091 2.288086 0.000000 16 H 4.570065 4.717937 1.067829 3.258218 2.246693 17 H 5.133073 4.335752 2.990956 1.097435 2.990955 18 H 4.242324 2.721430 2.996790 1.097099 2.996791 19 H 2.547703 3.889911 2.246693 3.258218 1.067829 20 O 4.620056 3.891419 1.404754 1.457032 2.262494 21 O 3.123577 3.066797 2.262494 1.457032 1.404754 22 H 2.480172 4.251724 3.294239 4.884332 2.783733 23 H 4.193168 4.872096 2.783740 4.884339 3.294284 16 17 18 19 20 16 H 0.000000 17 H 3.879729 0.000000 18 H 3.914188 1.866468 0.000000 19 H 2.900599 3.879727 3.914189 0.000000 20 O 2.065687 2.080230 2.082963 3.322672 0.000000 21 O 3.322673 2.080231 2.082963 2.065687 2.335065 22 H 3.403211 5.738319 5.258838 2.213758 4.558284 23 H 2.213740 5.738326 5.258837 3.403284 3.924198 21 22 23 21 O 0.000000 22 H 3.924212 0.000000 23 H 4.558319 2.303459 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691448 1.0197093 0.9472830 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5994645812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.381675061623E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.000632214 0.000263670 0.000381516 2 6 -0.009478366 0.001733003 0.006741224 3 6 -0.002351184 0.000042566 0.001271383 4 6 -0.002351279 -0.000042630 0.001271399 5 6 -0.009478743 -0.001733112 0.006741462 6 6 -0.000632286 -0.000263629 0.000381545 7 1 0.000173321 -0.000034539 -0.000095949 8 1 -0.001421727 0.000240759 0.000965553 9 1 -0.000357012 0.000000163 -0.000721792 10 1 -0.000357021 -0.000000155 -0.000721829 11 1 -0.001421759 -0.000240771 0.000965576 12 1 0.000173326 0.000034547 -0.000095951 13 6 0.009224045 -0.000115717 -0.008245145 14 6 0.001329436 0.000000028 0.000763639 15 6 0.009224133 0.000115724 -0.008245257 16 1 0.000581001 0.000019876 -0.000442349 17 1 0.000163208 0.000000008 0.000224344 18 1 -0.000053098 -0.000000005 0.000031750 19 1 0.000580986 -0.000019875 -0.000442334 20 8 0.002953919 -0.000031111 -0.000604819 21 8 0.002953976 0.000031199 -0.000604954 22 1 0.000588681 0.000076806 0.000240502 23 1 0.000588657 -0.000076808 0.000240484 ------------------------------------------------------------------- Cartesian Forces: Max 0.009478743 RMS 0.003017278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593109 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09367 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648095 0.729948 1.443243 2 6 0 -1.207814 1.411334 0.427679 3 6 0 -2.138240 0.771959 -0.563306 4 6 0 -2.138232 -0.771963 -0.563312 5 6 0 -1.207806 -1.411337 0.427674 6 6 0 -0.648092 -0.729950 1.443241 7 1 0 -0.081966 1.228125 2.226768 8 1 0 -1.075926 2.485879 0.316018 9 1 0 -3.163883 1.125367 -0.311271 10 1 0 -3.163873 -1.125384 -0.311287 11 1 0 -1.075914 -2.485881 0.316013 12 1 0 -0.081963 -1.228127 2.226767 13 6 0 0.758739 0.673339 -1.125943 14 6 0 2.386088 0.000019 0.334841 15 6 0 0.758752 -0.673365 -1.125928 16 1 0 0.247748 1.450582 -1.650135 17 1 0 3.436192 0.000025 0.015814 18 1 0 2.202467 0.000030 1.416408 19 1 0 0.247780 -1.450629 -1.650106 20 8 0 1.733876 1.167504 -0.243786 21 8 0 1.733897 -1.167491 -0.243758 22 1 0 -1.945448 -1.150568 -1.585275 23 1 0 -1.945468 1.150574 -1.585267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344970 0.000000 3 C 2.499707 1.502180 0.000000 4 C 2.915906 2.571872 1.543922 0.000000 5 C 2.435109 2.822671 2.571872 1.502180 0.000000 6 C 1.459898 2.435109 2.915906 2.499708 1.344970 7 H 1.087472 2.130217 3.495835 4.001641 3.386888 8 H 2.130016 1.088352 2.199829 3.537691 3.901045 9 H 3.092550 2.110457 1.113716 2.171485 3.287422 10 H 3.584658 3.287427 2.171485 1.113715 2.110457 11 H 3.434419 3.901045 3.537692 2.199829 1.088352 12 H 2.183683 3.386889 4.001641 3.495836 2.130217 13 C 2.929692 2.612605 2.952757 3.286014 3.259892 14 C 3.311739 3.862197 4.676762 4.676762 3.862204 15 C 3.247944 3.259915 3.286041 2.952757 2.612591 16 H 3.300126 2.537225 2.708259 3.437120 3.824462 17 H 4.387681 4.871163 5.657346 5.657346 4.871169 18 H 2.942652 3.820914 4.832896 4.832901 3.820931 19 H 3.889256 3.824497 3.437168 2.708276 2.537212 20 O 2.951492 3.027187 3.905360 4.342448 3.969228 21 O 3.481398 3.969236 4.342468 3.905373 3.027193 22 H 3.793598 3.340573 2.185795 1.106759 2.159648 23 H 3.321442 2.159648 1.106759 2.185795 3.340578 6 7 8 9 10 6 C 0.000000 7 H 2.183683 0.000000 8 H 3.434419 2.494166 0.000000 9 H 3.584651 3.993797 2.569835 0.000000 10 H 3.092554 4.634531 4.218325 2.250751 0.000000 11 H 2.130016 4.293339 4.971761 4.218319 2.569831 12 H 1.087472 2.456252 4.293340 4.634523 3.993801 13 C 3.247938 3.500749 2.954750 4.031747 4.391577 14 C 3.311745 3.343490 4.262088 5.699653 5.699656 15 C 2.929683 3.945002 3.927604 4.391602 4.031742 16 H 3.889245 3.897252 2.586448 3.679341 4.479651 17 H 4.387686 4.332896 5.160311 6.703311 6.703313 18 H 2.942665 2.717266 4.258892 5.748824 5.748834 19 H 3.300116 4.723834 4.594991 4.479696 3.679347 20 O 3.481403 3.066691 3.153804 4.898406 5.408312 21 O 2.951488 3.890994 4.642798 5.408328 4.898417 22 H 3.321440 4.864403 4.194608 2.878811 1.763020 23 H 3.793603 4.243851 2.480732 1.763020 2.878806 11 12 13 14 15 11 H 0.000000 12 H 2.494166 0.000000 13 C 3.927577 3.944999 0.000000 14 C 4.262102 3.343502 2.288125 0.000000 15 C 2.954726 3.500732 1.346704 2.288125 0.000000 16 H 4.594950 4.723829 1.067705 3.258337 2.246568 17 H 5.160325 4.332908 2.987594 1.097496 2.987594 18 H 4.258921 2.717291 3.000208 1.097044 3.000208 19 H 2.586414 3.897228 2.246568 3.258336 1.067705 20 O 4.642792 3.891009 1.404740 1.457124 2.262265 21 O 3.153813 3.066679 2.262265 1.457124 1.404740 22 H 2.480735 4.243849 3.293972 4.875746 2.784137 23 H 4.194616 4.864409 2.784145 4.875753 3.294017 16 17 18 19 20 16 H 0.000000 17 H 3.878876 0.000000 18 H 3.915190 1.866479 0.000000 19 H 2.901211 3.878874 3.915192 0.000000 20 O 2.065558 2.080452 2.082982 3.322776 0.000000 21 O 3.322776 2.080452 2.082982 2.065557 2.334995 22 H 3.402984 5.731440 5.247779 2.214608 4.550877 23 H 2.214590 5.731447 5.247778 3.403057 3.916303 21 22 23 21 O 0.000000 22 H 3.916317 0.000000 23 H 4.550912 2.301142 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626520 1.0131242 0.9425412 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1260699085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.400772886455E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 -0.000709894 0.000196239 0.000397400 2 6 -0.008560731 0.001337801 0.006032584 3 6 -0.002308606 0.000028697 0.001195919 4 6 -0.002308681 -0.000028747 0.001195940 5 6 -0.008561042 -0.001337891 0.006032780 6 6 -0.000709968 -0.000196210 0.000397432 7 1 0.000120521 -0.000023553 -0.000073280 8 1 -0.001310756 0.000188198 0.000892169 9 1 -0.000317959 0.000006520 -0.000643483 10 1 -0.000317965 -0.000006513 -0.000643512 11 1 -0.001310785 -0.000188208 0.000892189 12 1 0.000120521 0.000023559 -0.000073280 13 6 0.008364883 -0.000078827 -0.007279904 14 6 0.001229216 0.000000026 0.000729132 15 6 0.008364934 0.000078832 -0.007279969 16 1 0.000580790 0.000013522 -0.000452724 17 1 0.000157352 0.000000008 0.000236203 18 1 -0.000076328 -0.000000005 0.000025965 19 1 0.000580776 -0.000013521 -0.000452709 20 8 0.002971594 -0.000048997 -0.000800280 21 8 0.002971660 0.000049071 -0.000800408 22 1 0.000515244 0.000069984 0.000235926 23 1 0.000515225 -0.000069985 0.000235910 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561042 RMS 0.002726152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002845984 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35152 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649349 0.730210 1.443976 2 6 0 -1.221641 1.413314 0.437341 3 6 0 -2.142074 0.771957 -0.561315 4 6 0 -2.142066 -0.771962 -0.561322 5 6 0 -1.221633 -1.413317 0.437337 6 6 0 -0.649347 -0.730213 1.443975 7 1 0 -0.079912 1.227766 2.225585 8 1 0 -1.101130 2.489969 0.333117 9 1 0 -3.170730 1.125769 -0.323300 10 1 0 -3.170719 -1.125786 -0.323317 11 1 0 -1.101119 -2.489971 0.333113 12 1 0 -0.079909 -1.227768 2.225584 13 6 0 0.772243 0.673190 -1.137580 14 6 0 2.388096 0.000019 0.336057 15 6 0 0.772257 -0.673216 -1.137566 16 1 0 0.259279 1.450783 -1.659114 17 1 0 3.439362 0.000025 0.020690 18 1 0 2.200684 0.000030 1.416928 19 1 0 0.259310 -1.450831 -1.659085 20 8 0 1.737684 1.167450 -0.244902 21 8 0 1.737705 -1.167437 -0.244875 22 1 0 -1.935630 -1.149436 -1.581308 23 1 0 -1.935651 1.149442 -1.581301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344419 0.000000 3 C 2.500233 1.501949 0.000000 4 C 2.916495 2.572924 1.543919 0.000000 5 C 2.436297 2.826632 2.572925 1.501949 0.000000 6 C 1.460423 2.436297 2.916494 2.500233 1.344419 7 H 1.087535 2.129739 3.496725 4.002279 3.387725 8 H 2.129522 1.088380 2.198895 3.538892 3.906536 9 H 3.104366 2.111919 1.113538 2.171678 3.290061 10 H 3.595185 3.290067 2.171678 1.113538 2.111919 11 H 3.436231 3.906537 3.538893 2.198895 1.088380 12 H 2.183770 3.387725 4.002278 3.496726 2.129739 13 C 2.947645 2.646457 2.972387 3.303594 3.287768 14 C 3.314625 3.877868 4.682265 4.682265 3.877876 15 C 3.264188 3.287791 3.303621 2.972387 2.646444 16 H 3.312703 2.567032 2.726255 3.451406 3.845943 17 H 4.390499 4.888347 5.664543 5.664542 4.888355 18 H 2.942207 3.830048 4.834135 4.834141 3.830066 19 H 3.900204 3.845978 3.451453 2.726271 2.567019 20 O 2.956589 3.046885 3.912679 4.349011 3.985394 21 O 3.485873 3.985402 4.349031 3.912692 3.046892 22 H 3.786811 3.339523 2.185121 1.107012 2.157395 23 H 3.314004 2.157395 1.107012 2.185122 3.339529 6 7 8 9 10 6 C 0.000000 7 H 2.183770 0.000000 8 H 3.436231 2.493487 0.000000 9 H 3.595177 4.007539 2.564209 0.000000 10 H 3.104371 4.646418 4.217558 2.251555 0.000000 11 H 2.129522 4.294867 4.979940 4.217552 2.564205 12 H 1.087535 2.455534 4.294868 4.646409 4.007543 13 C 3.264182 3.513489 2.995524 4.051533 4.409795 14 C 3.314631 3.341966 4.286555 5.709869 5.709872 15 C 2.947635 3.956097 3.959574 4.409820 4.051528 16 H 3.900193 3.905851 2.626710 3.695266 4.493101 17 H 4.390504 4.330612 5.187823 6.714086 6.714087 18 H 2.942220 2.713370 4.275092 5.757409 5.757420 19 H 3.312692 4.730815 4.620559 4.493146 3.695272 20 O 3.485878 3.067670 3.184655 4.909216 5.418256 21 O 2.956585 3.891516 4.665799 5.418272 4.909227 22 H 3.314002 4.856667 4.196032 2.878300 1.763107 23 H 3.786816 4.235833 2.481619 1.763107 2.878295 11 12 13 14 15 11 H 0.000000 12 H 2.493486 0.000000 13 C 3.959547 3.956093 0.000000 14 C 4.286570 3.341978 2.288175 0.000000 15 C 2.995502 3.513472 1.346406 2.288175 0.000000 16 H 4.620519 4.730810 1.067605 3.258418 2.246448 17 H 5.187838 4.330624 2.984671 1.097551 2.984671 18 H 4.275121 2.713395 3.003181 1.096998 3.003182 19 H 2.626677 3.905826 2.246449 3.258417 1.067606 20 O 4.665794 3.891531 1.404721 1.457204 2.262067 21 O 3.184664 3.067658 2.262067 1.457204 1.404721 22 H 2.481623 4.235831 3.294153 4.867458 2.785022 23 H 4.196040 4.856673 2.785030 4.867465 3.294198 16 17 18 19 20 16 H 0.000000 17 H 3.878063 0.000000 18 H 3.916091 1.866496 0.000000 19 H 2.901614 3.878061 3.916093 0.000000 20 O 2.065418 2.080656 2.083007 3.322784 0.000000 21 O 3.322784 2.080656 2.083007 2.065418 2.334887 22 H 3.403648 5.725225 5.236391 2.216902 4.543917 23 H 2.216885 5.725233 5.236390 3.403722 3.908922 21 22 23 21 O 0.000000 22 H 3.908935 0.000000 23 H 4.543952 2.298878 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8564355 1.0063856 0.9376889 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6489033317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.418036784035E-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 -0.000796604 0.000146989 0.000413271 2 6 -0.007699826 0.001016461 0.005373735 3 6 -0.002244079 0.000019392 0.001124368 4 6 -0.002244138 -0.000019429 0.001124391 5 6 -0.007700082 -0.001016534 0.005373898 6 6 -0.000796676 -0.000146972 0.000413304 7 1 0.000076632 -0.000015610 -0.000054067 8 1 -0.001192125 0.000141303 0.000812964 9 1 -0.000282324 0.000009755 -0.000565711 10 1 -0.000282327 -0.000009748 -0.000565733 11 1 -0.001192151 -0.000141311 0.000812981 12 1 0.000076628 0.000015614 -0.000054065 13 6 0.007560939 -0.000053581 -0.006401959 14 6 0.001129363 0.000000024 0.000695726 15 6 0.007560962 0.000053586 -0.006401990 16 1 0.000567439 0.000009168 -0.000447020 17 1 0.000150493 0.000000008 0.000246315 18 1 -0.000097583 -0.000000004 0.000020061 19 1 0.000567426 -0.000009168 -0.000447006 20 8 0.002975985 -0.000055198 -0.000965519 21 8 0.002976056 0.000055258 -0.000965637 22 1 0.000443004 0.000062483 0.000228855 23 1 0.000442989 -0.000062484 0.000228839 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700082 RMS 0.002458278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114226 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60938 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650907 0.730417 1.444825 2 6 0 -1.235418 1.414968 0.446865 3 6 0 -2.146195 0.771941 -0.559234 4 6 0 -2.146187 -0.771946 -0.559240 5 6 0 -1.235411 -1.414971 0.446862 6 6 0 -0.650905 -0.730419 1.444824 7 1 0 -0.078543 1.227511 2.224659 8 1 0 -1.126415 2.493594 0.350287 9 1 0 -3.177556 1.126255 -0.334946 10 1 0 -3.177546 -1.126272 -0.334963 11 1 0 -1.126404 -2.493597 0.350283 12 1 0 -0.078540 -1.227513 2.224658 13 6 0 0.785770 0.673074 -1.148925 14 6 0 2.390138 0.000019 0.337345 15 6 0 0.785783 -0.673100 -1.148910 16 1 0 0.271676 1.450908 -1.668818 17 1 0 3.442741 0.000025 0.026300 18 1 0 2.198252 0.000030 1.417395 19 1 0 0.271707 -1.450955 -1.668789 20 8 0 1.741905 1.167387 -0.246355 21 8 0 1.741926 -1.167374 -0.246327 22 1 0 -1.926315 -1.148347 -1.577080 23 1 0 -1.926335 1.148353 -1.577073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343945 0.000000 3 C 2.500773 1.501744 0.000000 4 C 2.917059 2.573780 1.543887 0.000000 5 C 2.437265 2.829939 2.573780 1.501744 0.000000 6 C 1.460836 2.437265 2.917058 2.500773 1.343945 7 H 1.087587 2.129331 3.497541 4.002884 3.388454 8 H 2.129064 1.088413 2.198015 3.539905 3.911277 9 H 3.115802 2.113405 1.113350 2.171911 3.292564 10 H 3.605390 3.292570 2.171911 1.113350 2.113406 11 H 3.437787 3.911277 3.539906 2.198015 1.088413 12 H 2.183857 3.388454 4.002883 3.497541 2.129331 13 C 2.965614 2.679954 2.992312 3.321473 3.315364 14 C 3.317823 3.893422 4.688074 4.688074 3.893430 15 C 3.280457 3.315385 3.321499 2.992312 2.679941 16 H 3.326416 2.597834 2.745592 3.466743 3.867903 17 H 4.393591 4.905518 5.672293 5.672293 4.905526 18 H 2.941416 3.838498 4.834991 4.834996 3.838516 19 H 3.912057 3.867937 3.466790 2.745608 2.597821 20 O 2.962530 3.066970 3.920663 4.356165 4.001691 21 O 3.491025 4.001698 4.356185 3.920676 3.066978 22 H 3.779991 3.338305 2.184460 1.107258 2.155174 23 H 3.306547 2.155174 1.107258 2.184460 3.338310 6 7 8 9 10 6 C 0.000000 7 H 2.183857 0.000000 8 H 3.437787 2.492844 0.000000 9 H 3.605382 4.020660 2.558582 0.000000 10 H 3.115807 4.657872 4.216650 2.252527 0.000000 11 H 2.129064 4.296271 4.987191 4.216644 2.558578 12 H 1.087587 2.455024 4.296271 4.657863 4.020665 13 C 3.280451 3.526401 3.036179 4.071350 4.428098 14 C 3.317829 3.341119 4.310943 5.720105 5.720108 15 C 2.965605 3.967411 3.991496 4.428123 4.071345 16 H 3.912047 3.915575 2.668078 3.712387 4.507567 17 H 4.393597 4.328850 5.215365 6.725118 6.725120 18 H 2.941429 2.709646 4.290687 5.765275 5.765285 19 H 3.326405 4.738755 4.646599 4.507612 3.712392 20 O 3.491030 3.069781 3.215909 4.920431 5.428602 21 O 2.962526 3.892988 4.688925 5.428618 4.920442 22 H 3.306545 4.848937 4.197419 2.877901 1.763214 23 H 3.779996 4.227738 2.482794 1.763214 2.877896 11 12 13 14 15 11 H 0.000000 12 H 2.492843 0.000000 13 C 3.991470 3.967408 0.000000 14 C 4.310957 3.341131 2.288230 0.000000 15 C 3.036157 3.526385 1.346174 2.288230 0.000000 16 H 4.646559 4.738750 1.067524 3.258474 2.246335 17 H 5.215381 4.328862 2.982221 1.097598 2.982220 18 H 4.290716 2.709671 3.005676 1.096963 3.005677 19 H 2.668045 3.915550 2.246335 3.258473 1.067524 20 O 4.688920 3.893003 1.404696 1.457278 2.261894 21 O 3.215918 3.069769 2.261894 1.457277 1.404697 22 H 2.482797 4.227736 3.294889 4.859582 2.786515 23 H 4.197426 4.848943 2.786524 4.859589 3.294936 16 17 18 19 20 16 H 0.000000 17 H 3.877388 0.000000 18 H 3.916817 1.866520 0.000000 19 H 2.901863 3.877386 3.916818 0.000000 20 O 2.065275 2.080845 2.083036 3.322727 0.000000 21 O 3.322727 2.080845 2.083035 2.065275 2.334760 22 H 3.405247 5.719820 5.224721 2.220649 4.537543 23 H 2.220633 5.719828 5.224721 3.405320 3.902200 21 22 23 21 O 0.000000 22 H 3.902212 0.000000 23 H 4.537579 2.296700 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504835 0.9994927 0.9327144 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1676830534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.433592143323E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 -0.000887492 0.000110993 0.000430313 2 6 -0.006895697 0.000760484 0.004763483 3 6 -0.002164823 0.000013717 0.001059293 4 6 -0.002164868 -0.000013745 0.001059318 5 6 -0.006895906 -0.000760545 0.004763616 6 6 -0.000887562 -0.000110985 0.000430350 7 1 0.000039909 -0.000010100 -0.000037493 8 1 -0.001071026 0.000101184 0.000731385 9 1 -0.000250477 0.000010945 -0.000490323 10 1 -0.000250478 -0.000010939 -0.000490340 11 1 -0.001071049 -0.000101191 0.000731400 12 1 0.000039904 0.000010102 -0.000037489 13 6 0.006815078 -0.000036268 -0.005611780 14 6 0.001032358 0.000000022 0.000663218 15 6 0.006815085 0.000036272 -0.005611789 16 1 0.000544891 0.000006133 -0.000430194 17 1 0.000142709 0.000000007 0.000254347 18 1 -0.000116196 -0.000000004 0.000014018 19 1 0.000544878 -0.000006133 -0.000430181 20 8 0.002966620 -0.000053772 -0.001100112 21 8 0.002966691 0.000053821 -0.001100217 22 1 0.000373731 0.000054973 0.000219596 23 1 0.000373720 -0.000054974 0.000219582 ------------------------------------------------------------------- Cartesian Forces: Max 0.006895906 RMS 0.002213547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374400 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86723 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652830 0.730577 1.445810 2 6 0 -1.249122 1.416330 0.456232 3 6 0 -2.150608 0.771916 -0.557047 4 6 0 -2.150599 -0.771921 -0.557053 5 6 0 -1.249115 -1.416333 0.456228 6 6 0 -0.652828 -0.730579 1.445809 7 1 0 -0.077872 1.227336 2.224006 8 1 0 -1.151554 2.496750 0.367365 9 1 0 -3.184375 1.126795 -0.346087 10 1 0 -3.184365 -1.126812 -0.346104 11 1 0 -1.151544 -2.496752 0.367360 12 1 0 -0.077869 -1.227338 2.224005 13 6 0 0.799321 0.672984 -1.159981 14 6 0 2.392212 0.000019 0.338710 15 6 0 0.799334 -0.673009 -1.159966 16 1 0 0.284830 1.450976 -1.679107 17 1 0 3.446331 0.000025 0.032707 18 1 0 2.195115 0.000030 1.417798 19 1 0 0.284860 -1.451023 -1.679077 20 8 0 1.746576 1.167322 -0.248160 21 8 0 1.746597 -1.167309 -0.248132 22 1 0 -1.917620 -1.147312 -1.572605 23 1 0 -1.917641 1.147318 -1.572598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343535 0.000000 3 C 2.501296 1.501560 0.000000 4 C 2.917580 2.574461 1.543837 0.000000 5 C 2.438043 2.832664 2.574461 1.501560 0.000000 6 C 1.461156 2.438042 2.917579 2.501297 1.343535 7 H 1.087628 2.128983 3.498270 4.003438 3.389076 8 H 2.128646 1.088450 2.197202 3.540741 3.915308 9 H 3.126756 2.114888 1.113157 2.172169 3.294912 10 H 3.615179 3.294918 2.172169 1.113157 2.114888 11 H 3.439102 3.915308 3.540741 2.197202 1.088450 12 H 2.183941 3.389076 4.003437 3.498271 2.128983 13 C 2.983656 2.713084 3.012539 3.339656 3.342674 14 C 3.321395 3.908844 4.694189 4.694189 3.908852 15 C 3.296802 3.342695 3.339682 3.012539 2.713072 16 H 3.341150 2.629426 2.766134 3.483043 3.890258 17 H 4.397009 4.922658 5.680611 5.680611 4.922667 18 H 2.940285 3.846204 4.835403 4.835409 3.846221 19 H 3.924737 3.890291 3.483090 2.766149 2.629413 20 O 2.969415 3.087455 3.929351 4.363949 4.018159 21 O 3.496951 4.018166 4.363969 3.929364 3.087463 22 H 3.773193 3.336964 2.183821 1.107494 2.153006 23 H 3.299122 2.153006 1.107494 2.183821 3.336970 6 7 8 9 10 6 C 0.000000 7 H 2.183941 0.000000 8 H 3.439102 2.492252 0.000000 9 H 3.615171 4.033094 2.553067 0.000000 10 H 3.126761 4.668809 4.215632 2.253607 0.000000 11 H 2.128646 4.297527 4.993502 4.215626 2.553062 12 H 1.087628 2.454674 4.297527 4.668799 4.033098 13 C 3.296796 3.539511 3.076495 4.091234 4.446505 14 C 3.321401 3.340952 4.335062 5.730348 5.730351 15 C 2.983647 3.978953 4.023192 4.446530 4.091230 16 H 3.924727 3.926303 2.710145 3.730605 4.522963 17 H 4.397015 4.327596 5.242725 6.736419 6.736422 18 H 2.940298 2.706052 4.305486 5.772330 5.772341 19 H 3.341139 4.747551 4.672913 4.523008 3.730610 20 O 3.496955 3.073079 3.247369 4.932090 5.439377 21 O 2.969412 3.895443 4.712053 5.439393 4.932101 22 H 3.299119 4.841268 4.198753 2.877599 1.763339 23 H 3.773199 4.219639 2.484212 1.763339 2.877593 11 12 13 14 15 11 H 0.000000 12 H 2.492252 0.000000 13 C 4.023167 3.978950 0.000000 14 C 4.335077 3.340963 2.288287 0.000000 15 C 3.076474 3.539495 1.345993 2.288287 0.000000 16 H 4.672874 4.747546 1.067457 3.258515 2.246227 17 H 5.242742 4.327608 2.980275 1.097636 2.980274 18 H 4.305515 2.706077 3.007666 1.096940 3.007666 19 H 2.710113 3.926278 2.246227 3.258515 1.067457 20 O 4.712049 3.895458 1.404664 1.457346 2.261742 21 O 3.247379 3.073067 2.261742 1.457346 1.404664 22 H 2.484216 4.219636 3.296286 4.852231 2.788741 23 H 4.198760 4.841275 2.788750 4.852239 3.296333 16 17 18 19 20 16 H 0.000000 17 H 3.876938 0.000000 18 H 3.917302 1.866553 0.000000 19 H 2.901999 3.876937 3.917303 0.000000 20 O 2.065133 2.081017 2.083068 3.322630 0.000000 21 O 3.322630 2.081017 2.083068 2.065132 2.334631 22 H 3.407819 5.715363 5.212820 2.225870 4.531889 23 H 2.225855 5.715372 5.212820 3.407892 3.896283 21 22 23 21 O 0.000000 22 H 3.896295 0.000000 23 H 4.531925 2.294630 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447816 0.9924446 0.9276065 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6819540530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.447569991430E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 -0.000977614 0.000084560 0.000449259 2 6 -0.006147969 0.000560492 0.004200415 3 6 -0.002076234 0.000010633 0.001001222 4 6 -0.002076268 -0.000010652 0.001001245 5 6 -0.006148132 -0.000560539 0.004200519 6 6 -0.000977681 -0.000084561 0.000449298 7 1 0.000008977 -0.000006440 -0.000022883 8 1 -0.000951386 0.000068216 0.000650061 9 1 -0.000222532 0.000010896 -0.000418622 10 1 -0.000222531 -0.000010891 -0.000418632 11 1 -0.000951405 -0.000068221 0.000650073 12 1 0.000008970 0.000006441 -0.000022878 13 6 0.006128373 -0.000024408 -0.004906963 14 6 0.000940079 0.000000021 0.000630971 15 6 0.006128368 0.000024413 -0.004906957 16 1 0.000516143 0.000003980 -0.000405990 17 1 0.000134043 0.000000007 0.000259977 18 1 -0.000131671 -0.000000004 0.000007780 19 1 0.000516133 -0.000003980 -0.000405980 20 8 0.002942541 -0.000048042 -0.001204365 21 8 0.002942605 0.000048081 -0.001204454 22 1 0.000308599 0.000047855 0.000208457 23 1 0.000308592 -0.000047855 0.000208445 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148132 RMS 0.001991320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003606572 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.12507 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655179 0.730701 1.446955 2 6 0 -1.262720 1.417438 0.465413 3 6 0 -2.155318 0.771885 -0.554737 4 6 0 -2.155310 -0.771890 -0.554743 5 6 0 -1.262713 -1.417441 0.465410 6 6 0 -0.655177 -0.730703 1.446954 7 1 0 -0.077926 1.227218 2.223650 8 1 0 -1.176332 2.499446 0.384186 9 1 0 -3.191204 1.127367 -0.356602 10 1 0 -3.191194 -1.127384 -0.356620 11 1 0 -1.176322 -2.499449 0.384182 12 1 0 -0.077923 -1.227220 2.223649 13 6 0 0.812896 0.672913 -1.170757 14 6 0 2.394314 0.000019 0.340157 15 6 0 0.812910 -0.672939 -1.170742 16 1 0 0.298639 1.451003 -1.689855 17 1 0 3.450131 0.000026 0.039960 18 1 0 2.191225 0.000030 1.418123 19 1 0 0.298669 -1.451050 -1.689824 20 8 0 1.751727 1.167261 -0.250331 21 8 0 1.751748 -1.167248 -0.250304 22 1 0 -1.909667 -1.146335 -1.567902 23 1 0 -1.909688 1.146341 -1.567895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.501776 1.501392 0.000000 4 C 2.918041 2.574994 1.543774 0.000000 5 C 2.438655 2.834880 2.574994 1.501392 0.000000 6 C 1.461404 2.438655 2.918040 2.501776 1.343182 7 H 1.087661 2.128689 3.498903 4.003926 3.389594 8 H 2.128271 1.088486 2.196465 3.541415 3.918681 9 H 3.137129 2.116342 1.112962 2.172443 3.297094 10 H 3.624462 3.297100 2.172443 1.112962 2.116342 11 H 3.440195 3.918682 3.541416 2.196465 1.088486 12 H 2.184017 3.389595 4.003925 3.498903 2.128689 13 C 3.001833 2.745825 3.033080 3.358151 3.369685 14 C 3.325404 3.924113 4.700614 4.700614 3.924122 15 C 3.313280 3.369706 3.358177 3.033080 2.745813 16 H 3.356810 2.661606 2.787759 3.500228 3.912921 17 H 4.400806 4.939740 5.689508 5.689508 4.939749 18 H 2.938831 3.853107 4.835326 4.835331 3.853125 19 H 3.938178 3.912954 3.500274 2.787774 2.661593 20 O 2.977342 3.108338 3.938780 4.372403 4.034826 21 O 3.503741 4.034832 4.372423 3.938794 3.108347 22 H 3.766479 3.335543 2.183212 1.107718 2.150908 23 H 3.291788 2.150908 1.107718 2.183212 3.335548 6 7 8 9 10 6 C 0.000000 7 H 2.184017 0.000000 8 H 3.440195 2.491724 0.000000 9 H 3.624454 4.044771 2.547759 0.000000 10 H 3.137135 4.679143 4.214541 2.254750 0.000000 11 H 2.128271 4.298623 4.998895 4.214534 2.547755 12 H 1.087661 2.454438 4.298623 4.679133 4.044775 13 C 3.313274 3.552861 3.116264 4.111228 4.465045 14 C 3.325410 3.341487 4.358737 5.740592 5.740595 15 C 3.001824 3.990750 4.054493 4.465070 4.111224 16 H 3.938168 3.937943 2.752529 3.749841 4.539221 17 H 4.400813 4.326857 5.269702 6.747999 6.748002 18 H 2.938844 2.702575 4.319322 5.778501 5.778512 19 H 3.356799 4.757124 4.699315 4.539265 3.749845 20 O 3.503745 3.077630 3.278850 4.944234 5.450611 21 O 2.977339 3.898926 4.735069 5.450627 4.944246 22 H 3.291785 4.833725 4.200017 2.877378 1.763483 23 H 3.766484 4.211616 2.485825 1.763483 2.877372 11 12 13 14 15 11 H 0.000000 12 H 2.491723 0.000000 13 C 4.054468 3.990747 0.000000 14 C 4.358753 3.341499 2.288347 0.000000 15 C 3.116243 3.552845 1.345852 2.288347 0.000000 16 H 4.699277 4.757119 1.067401 3.258551 2.246125 17 H 5.269719 4.326869 2.978863 1.097665 2.978862 18 H 4.319352 2.702600 3.009129 1.096930 3.009130 19 H 2.752498 3.937918 2.246125 3.258551 1.067402 20 O 4.735065 3.898941 1.404623 1.457412 2.261608 21 O 3.278861 3.077619 2.261608 1.457412 1.404623 22 H 2.485828 4.211613 3.298445 4.845521 2.791821 23 H 4.200025 4.833731 2.791831 4.845529 3.298492 16 17 18 19 20 16 H 0.000000 17 H 3.876790 0.000000 18 H 3.917490 1.866595 0.000000 19 H 2.902052 3.876788 3.917491 0.000000 20 O 2.064994 2.081174 2.083105 3.322509 0.000000 21 O 3.322510 2.081174 2.083105 2.064994 2.334510 22 H 3.411400 5.711988 5.200751 2.232592 4.527088 23 H 2.232577 5.711996 5.200752 3.411473 3.891320 21 22 23 21 O 0.000000 22 H 3.891332 0.000000 23 H 4.527125 2.292676 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8393139 0.9852414 0.9223555 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1912028304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.460103244346E-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 -0.001062278 0.000064943 0.000470381 2 6 -0.005456209 0.000407062 0.003683253 3 6 -0.001982256 0.000009150 0.000949344 4 6 -0.001982281 -0.000009161 0.000949368 5 6 -0.005456343 -0.000407101 0.003683338 6 6 -0.001062337 -0.000064948 0.000470416 7 1 -0.000017142 -0.000004126 -0.000009773 8 1 -0.000836114 0.000042260 0.000570988 9 1 -0.000198399 0.000010163 -0.000351536 10 1 -0.000198398 -0.000010158 -0.000351543 11 1 -0.000836131 -0.000042264 0.000570998 12 1 -0.000017149 0.000004127 -0.000009767 13 6 0.005500495 -0.000016323 -0.004283216 14 6 0.000853899 0.000000017 0.000598092 15 6 0.005500485 0.000016328 -0.004283205 16 1 0.000483472 0.000002424 -0.000377232 17 1 0.000124533 0.000000006 0.000262910 18 1 -0.000143643 -0.000000003 0.000001289 19 1 0.000483462 -0.000002424 -0.000377222 20 8 0.002902733 -0.000040489 -0.001279107 21 8 0.002902794 0.000040521 -0.001279181 22 1 0.000248407 0.000041303 0.000195709 23 1 0.000248401 -0.000041304 0.000195698 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500495 RMS 0.001790617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003792259 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38291 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658014 0.730795 1.448288 2 6 0 -1.276170 1.418326 0.474377 3 6 0 -2.160335 0.771851 -0.552287 4 6 0 -2.160327 -0.771856 -0.552293 5 6 0 -1.276163 -1.418330 0.474374 6 6 0 -0.658011 -0.730797 1.448287 7 1 0 -0.078745 1.227139 2.223628 8 1 0 -1.200539 2.501706 0.400591 9 1 0 -3.198064 1.127952 -0.366369 10 1 0 -3.198053 -1.127969 -0.366387 11 1 0 -1.200530 -2.501709 0.400587 12 1 0 -0.078742 -1.227140 2.223628 13 6 0 0.826496 0.672858 -1.181261 14 6 0 2.396446 0.000019 0.341684 15 6 0 0.826509 -0.672884 -1.181246 16 1 0 0.313007 1.451000 -1.700944 17 1 0 3.454138 0.000026 0.048093 18 1 0 2.186555 0.000030 1.418349 19 1 0 0.313037 -1.451047 -1.700914 20 8 0 1.757384 1.167209 -0.252878 21 8 0 1.757405 -1.167196 -0.252851 22 1 0 -1.902575 -1.145418 -1.562997 23 1 0 -1.902596 1.145424 -1.562991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342878 0.000000 3 C 2.502191 1.501239 0.000000 4 C 2.918429 2.575399 1.543706 0.000000 5 C 2.439130 2.836656 2.575399 1.501239 0.000000 6 C 1.461592 2.439130 2.918429 2.502191 1.342878 7 H 1.087687 2.128441 3.499431 4.004336 3.390016 8 H 2.127941 1.088520 2.195810 3.541946 3.921459 9 H 3.146835 2.117746 1.112768 2.172725 3.299105 10 H 3.633160 3.299112 2.172724 1.112768 2.117746 11 H 3.441087 3.921459 3.541947 2.195810 1.088520 12 H 2.184082 3.390016 4.004335 3.499431 2.128441 13 C 3.020208 2.778140 3.053943 3.376968 3.396376 14 C 3.329914 3.939202 4.707352 4.707353 3.939211 15 C 3.329951 3.396396 3.376994 3.053943 2.778129 16 H 3.373313 2.694174 2.810352 3.518219 3.935800 17 H 4.405038 4.956723 5.698989 5.698990 4.956733 18 H 2.937087 3.859159 4.834725 4.834731 3.859177 19 H 3.952322 3.935832 3.518265 2.810367 2.694161 20 O 2.986397 3.129602 3.948984 4.381561 4.051705 21 O 3.511480 4.051711 4.381581 3.948998 3.129611 22 H 3.759914 3.334076 2.182635 1.107930 2.148896 23 H 3.284617 2.148896 1.107930 2.182635 3.334082 6 7 8 9 10 6 C 0.000000 7 H 2.184082 0.000000 8 H 3.441087 2.491267 0.000000 9 H 3.633151 4.055623 2.542741 0.000000 10 H 3.146840 4.688795 4.213414 2.255921 0.000000 11 H 2.127940 4.299556 5.003415 4.213407 2.542737 12 H 1.087687 2.454279 4.299557 4.688785 4.055627 13 C 3.329945 3.566505 3.155283 4.131372 4.483748 14 C 3.329921 3.342769 4.381804 5.750835 5.750839 15 C 3.020199 4.002842 4.085236 4.483773 4.131368 16 H 3.952313 3.950425 2.794862 3.770022 4.556278 17 H 4.405044 4.326663 5.296100 6.759865 6.759868 18 H 2.937101 2.699232 4.332046 5.783731 5.783742 19 H 3.373302 4.767410 4.725620 4.556322 3.770026 20 O 3.511484 3.083511 3.310168 4.956902 5.462333 21 O 2.986394 3.903490 4.757863 5.462349 4.956914 22 H 3.284614 4.826377 4.201196 2.877224 1.763645 23 H 3.759919 4.203760 2.487577 1.763645 2.877218 11 12 13 14 15 11 H 0.000000 12 H 2.491267 0.000000 13 C 4.085211 4.002839 0.000000 14 C 4.381820 3.342782 2.288409 0.000000 15 C 3.155263 3.566490 1.345742 2.288409 0.000000 16 H 4.725583 4.767407 1.067355 3.258588 2.246030 17 H 5.296117 4.326676 2.978006 1.097683 2.978005 18 H 4.332076 2.699257 3.010055 1.096933 3.010055 19 H 2.794831 3.950399 2.246030 3.258588 1.067355 20 O 4.757859 3.903504 1.404575 1.457476 2.261490 21 O 3.310179 3.083501 2.261490 1.457476 1.404575 22 H 2.487580 4.203758 3.301467 4.839569 2.795876 23 H 4.201204 4.826384 2.795887 4.839577 3.301513 16 17 18 19 20 16 H 0.000000 17 H 3.877004 0.000000 18 H 3.917332 1.866646 0.000000 19 H 2.902047 3.877003 3.917333 0.000000 20 O 2.064863 2.081315 2.083145 3.322380 0.000000 21 O 3.322380 2.081316 2.083145 2.064863 2.334404 22 H 3.416024 5.709819 5.188590 2.240841 4.523268 23 H 2.240827 5.709828 5.188591 3.416096 3.887458 21 22 23 21 O 0.000000 22 H 3.887469 0.000000 23 H 4.523305 2.290842 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340634 0.9778853 0.9169547 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6949639267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.471323799586E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 -0.001137279 0.000050114 0.000493378 2 6 -0.004820111 0.000291355 0.003211009 3 6 -0.001885578 0.000008473 0.000902114 4 6 -0.001885597 -0.000008481 0.000902136 5 6 -0.004820220 -0.000291388 0.003211078 6 6 -0.001137330 -0.000050121 0.000493411 7 1 -0.000039095 -0.000002737 0.000002089 8 1 -0.000727306 0.000022809 0.000495676 9 1 -0.000177861 0.000009110 -0.000289771 10 1 -0.000177859 -0.000009106 -0.000289776 11 1 -0.000727320 -0.000022812 0.000495684 12 1 -0.000039102 0.000002736 0.000002094 13 6 0.004929948 -0.000010863 -0.003734973 14 6 0.000774832 0.000000015 0.000563593 15 6 0.004929939 0.000010868 -0.003734960 16 1 0.000448624 0.000001283 -0.000346065 17 1 0.000114250 0.000000006 0.000262912 18 1 -0.000151889 -0.000000003 -0.000005490 19 1 0.000448616 -0.000001283 -0.000346056 20 8 0.002846457 -0.000032810 -0.001325648 21 8 0.002846510 0.000032836 -0.001325708 22 1 0.000193688 0.000035358 0.000181642 23 1 0.000193684 -0.000035358 0.000181632 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929948 RMS 0.001610209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003915105 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.64075 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661386 0.730865 1.449842 2 6 0 -1.289425 1.419028 0.483085 3 6 0 -2.165665 0.771816 -0.549684 4 6 0 -2.165657 -0.771821 -0.549690 5 6 0 -1.289419 -1.419031 0.483082 6 6 0 -0.661384 -0.730868 1.449841 7 1 0 -0.080369 1.227082 2.223983 8 1 0 -1.223976 2.503562 0.416419 9 1 0 -3.204976 1.128535 -0.375271 10 1 0 -3.204965 -1.128552 -0.375290 11 1 0 -1.223967 -2.503565 0.416416 12 1 0 -0.080367 -1.227084 2.223982 13 6 0 0.840116 0.672815 -1.191502 14 6 0 2.398608 0.000019 0.343286 15 6 0 0.840129 -0.672841 -1.191487 16 1 0 0.327838 1.450976 -1.712268 17 1 0 3.458339 0.000026 0.057113 18 1 0 2.181099 0.000030 1.418456 19 1 0 0.327868 -1.451023 -1.712238 20 8 0 1.763562 1.167166 -0.255800 21 8 0 1.763584 -1.167153 -0.255773 22 1 0 -1.896459 -1.144562 -1.557927 23 1 0 -1.896480 1.144567 -1.557920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342617 0.000000 3 C 2.502526 1.501097 0.000000 4 C 2.918737 2.575699 1.543637 0.000000 5 C 2.439489 2.838059 2.575699 1.501097 0.000000 6 C 1.461733 2.439489 2.918737 2.502527 1.342617 7 H 1.087706 2.128235 3.499850 4.004660 3.390347 8 H 2.127657 1.088550 2.195239 3.542353 3.923705 9 H 3.155793 2.119079 1.112580 2.173007 3.300943 10 H 3.641200 3.300949 2.173007 1.112580 2.119080 11 H 3.441803 3.923705 3.542353 2.195239 1.088550 12 H 2.184134 3.390347 4.004659 3.499851 2.128235 13 C 3.038844 2.809986 3.075134 3.396111 3.422714 14 C 3.334991 3.954076 4.714410 4.714410 3.954085 15 C 3.346872 3.422734 3.396136 3.075134 2.809974 16 H 3.390585 2.726928 2.833799 3.536938 3.958791 17 H 4.409756 4.973558 5.709053 5.709053 4.973568 18 H 2.935102 3.864325 4.833589 4.833595 3.864343 19 H 3.967116 3.958822 3.536984 2.833813 2.726916 20 O 2.996656 3.151209 3.959987 4.391447 4.068791 21 O 3.520238 4.068797 4.391467 3.960001 3.151218 22 H 3.753572 3.332599 2.182093 1.108127 2.146986 23 H 3.277689 2.146986 1.108127 2.182093 3.332605 6 7 8 9 10 6 C 0.000000 7 H 2.184134 0.000000 8 H 3.441803 2.490888 0.000000 9 H 3.641191 4.065587 2.538076 0.000000 10 H 3.155798 4.697694 4.212288 2.257087 0.000000 11 H 2.127657 4.300330 5.007127 4.212281 2.538072 12 H 1.087706 2.454166 4.300331 4.697684 4.065592 13 C 3.346867 3.580508 3.193355 4.151707 4.502644 14 C 3.334998 3.344852 4.404110 5.761078 5.761081 15 C 3.038835 4.015278 4.115267 4.502669 4.151703 16 H 3.967107 3.963689 2.836789 3.791081 4.574076 17 H 4.409763 4.327059 5.321735 6.772019 6.772022 18 H 2.935115 2.696065 4.343534 5.787986 5.787996 19 H 3.390573 4.778361 4.751646 4.574121 3.791085 20 O 3.520243 3.090792 3.341140 4.970124 5.474565 21 O 2.996654 3.909183 4.780325 5.474582 4.970136 22 H 3.277685 4.819306 4.202271 2.877127 1.763824 23 H 3.753578 4.196172 2.489406 1.763824 2.877120 11 12 13 14 15 11 H 0.000000 12 H 2.490888 0.000000 13 C 4.115243 4.015275 0.000000 14 C 4.404127 3.344864 2.288477 0.000000 15 C 3.193336 3.580493 1.345656 2.288477 0.000000 16 H 4.751609 4.778358 1.067315 3.258630 2.245942 17 H 5.321753 4.327072 2.977713 1.097690 2.977713 18 H 4.343563 2.696091 3.010441 1.096951 3.010441 19 H 2.836759 3.963664 2.245942 3.258630 1.067315 20 O 4.780321 3.909198 1.404519 1.457538 2.261385 21 O 3.341152 3.090782 2.261385 1.457538 1.404519 22 H 2.489410 4.196169 3.305445 4.834488 2.801020 23 H 4.202279 4.819314 2.801030 4.834497 3.305492 16 17 18 19 20 16 H 0.000000 17 H 3.877629 0.000000 18 H 3.916791 1.866707 0.000000 19 H 2.901999 3.877628 3.916792 0.000000 20 O 2.064741 2.081441 2.083189 3.322250 0.000000 21 O 3.322250 2.081441 2.083189 2.064740 2.334319 22 H 3.421715 5.708966 5.176429 2.250635 4.520550 23 H 2.250622 5.708975 5.176430 3.421787 3.884835 21 22 23 21 O 0.000000 22 H 3.884846 0.000000 23 H 4.520587 2.289129 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8290133 0.9703816 0.9114012 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1929170269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.481360141375E-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 -0.001199158 0.000038609 0.000517343 2 6 -0.004239385 0.000205487 0.002782870 3 6 -0.001787864 0.000008041 0.000857724 4 6 -0.001787878 -0.000008045 0.000857745 5 6 -0.004239474 -0.000205515 0.002782927 6 6 -0.001199202 -0.000038618 0.000517374 7 1 -0.000057276 -0.000001949 0.000012782 8 1 -0.000626452 0.000009120 0.000425283 9 1 -0.000160589 0.000007964 -0.000233837 10 1 -0.000160588 -0.000007960 -0.000233841 11 1 -0.000626464 -0.000009122 0.000425290 12 1 -0.000057283 0.000001948 0.000012787 13 6 0.004414329 -0.000007210 -0.003255862 14 6 0.000703571 0.000000013 0.000526625 15 6 0.004414318 0.000007215 -0.003255849 16 1 0.000412954 0.000000435 -0.000314130 17 1 0.000103316 0.000000005 0.000259814 18 1 -0.000156295 -0.000000003 -0.000012534 19 1 0.000412946 -0.000000435 -0.000314123 20 8 0.002773399 -0.000026043 -0.001345782 21 8 0.002773446 0.000026064 -0.001345830 22 1 0.000144816 0.000029996 0.000166616 23 1 0.000144813 -0.000029996 0.000166608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414329 RMS 0.001448671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964975 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89858 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665338 0.730918 1.451648 2 6 0 -1.302434 1.419573 0.491500 3 6 0 -2.171312 0.771783 -0.546919 4 6 0 -2.171304 -0.771788 -0.546925 5 6 0 -1.302428 -1.419577 0.491498 6 6 0 -0.665336 -0.730920 1.451647 7 1 0 -0.082838 1.227038 2.224756 8 1 0 -1.246457 2.505053 0.431522 9 1 0 -3.211961 1.129104 -0.383205 10 1 0 -3.211951 -1.129121 -0.383224 11 1 0 -1.246448 -2.505056 0.431519 12 1 0 -0.082836 -1.227039 2.224755 13 6 0 0.853748 0.672781 -1.201487 14 6 0 2.400805 0.000019 0.344950 15 6 0 0.853761 -0.672807 -1.201472 16 1 0 0.343036 1.450938 -1.723726 17 1 0 3.462717 0.000026 0.066995 18 1 0 2.174881 0.000029 1.418415 19 1 0 0.343065 -1.450985 -1.723695 20 8 0 1.770267 1.167134 -0.259091 21 8 0 1.770289 -1.167121 -0.259064 22 1 0 -1.891421 -1.143766 -1.552730 23 1 0 -1.891442 1.143772 -1.552724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342393 0.000000 3 C 2.502778 1.500965 0.000000 4 C 2.918964 2.575913 1.543571 0.000000 5 C 2.439753 2.839150 2.575913 1.500965 0.000000 6 C 1.461838 2.439753 2.918963 2.502778 1.342393 7 H 1.087721 2.128064 3.500166 4.004898 3.390597 8 H 2.127419 1.088576 2.194750 3.542653 3.925487 9 H 3.163942 2.120325 1.112399 2.173284 3.302604 10 H 3.648525 3.302611 2.173284 1.112399 2.120325 11 H 3.442365 3.925487 3.542653 2.194750 1.088576 12 H 2.184170 3.390597 4.004897 3.500166 2.128064 13 C 3.057798 2.841307 3.096651 3.415578 3.448660 14 C 3.340692 3.968701 4.721790 4.721790 3.968710 15 C 3.364098 3.448679 3.415604 3.096651 2.841296 16 H 3.408555 2.759671 2.857984 3.556301 3.981786 17 H 4.415009 4.990188 5.719683 5.719684 4.990198 18 H 2.932942 3.868591 4.831929 4.831934 3.868609 19 H 3.982509 3.981817 3.556346 2.857997 2.759658 20 O 3.008170 3.173107 3.971800 4.402073 4.086063 21 O 3.530066 4.086069 4.402094 3.971814 3.173116 22 H 3.747533 3.331140 2.181588 1.108308 2.145193 23 H 3.271090 2.145193 1.108308 2.181588 3.331146 6 7 8 9 10 6 C 0.000000 7 H 2.184170 0.000000 8 H 3.442365 2.490586 0.000000 9 H 3.648516 4.074612 2.533816 0.000000 10 H 3.163947 4.705782 4.211200 2.258225 0.000000 11 H 2.127419 4.300955 5.010110 4.211192 2.533812 12 H 1.087721 2.454077 4.300955 4.705772 4.074617 13 C 3.364092 3.594932 3.230294 4.172267 4.521761 14 C 3.340699 3.347794 4.425517 5.771324 5.771328 15 C 3.057790 4.028110 4.144440 4.521786 4.172262 16 H 3.982501 3.977689 2.877975 3.812949 4.592557 17 H 4.415016 4.328100 5.346434 6.784454 6.784457 18 H 2.932955 2.693145 4.353694 5.791262 5.791273 19 H 3.408543 4.789934 4.777215 4.592602 3.812952 20 O 3.530071 3.099530 3.371587 4.983920 5.487321 21 O 3.008168 3.916048 4.802346 5.487338 4.983932 22 H 3.271087 4.812596 4.203227 2.877074 1.764018 23 H 3.747539 4.188954 2.491250 1.764019 2.877068 11 12 13 14 15 11 H 0.000000 12 H 2.490586 0.000000 13 C 4.144416 4.028107 0.000000 14 C 4.425534 3.347807 2.288550 0.000000 15 C 3.230275 3.594917 1.345588 2.288550 0.000000 16 H 4.777178 4.789931 1.067281 3.258681 2.245859 17 H 5.346452 4.328113 2.977980 1.097686 2.977979 18 H 4.353724 2.693171 3.010295 1.096982 3.010295 19 H 2.877945 3.977664 2.245859 3.258680 1.067281 20 O 4.802343 3.916063 1.404458 1.457600 2.261293 21 O 3.371599 3.099520 2.261293 1.457600 1.404458 22 H 2.491254 4.188951 3.310464 4.830386 2.807349 23 H 4.203235 4.812604 2.807360 4.830395 3.310510 16 17 18 19 20 16 H 0.000000 17 H 3.878690 0.000000 18 H 3.915845 1.866777 0.000000 19 H 2.901924 3.878689 3.915846 0.000000 20 O 2.064629 2.081551 2.083235 3.322126 0.000000 21 O 3.322126 2.081551 2.083235 2.064629 2.334254 22 H 3.428487 5.709515 5.164376 2.261977 4.519040 23 H 2.261965 5.709524 5.164378 3.428559 3.883574 21 22 23 21 O 0.000000 22 H 3.883586 0.000000 23 H 4.519077 2.287538 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241473 0.9627398 0.9056969 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6849710825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.490335245868E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 -0.001245318 0.000029414 0.000540780 2 6 -0.003713560 0.000142766 0.002398115 3 6 -0.001690037 0.000007494 0.000814556 4 6 -0.001690048 -0.000007496 0.000814573 5 6 -0.003713633 -0.000142788 0.002398162 6 6 -0.001245357 -0.000029425 0.000540806 7 1 -0.000071948 -0.000001523 0.000022264 8 1 -0.000534577 0.000000292 0.000360691 9 1 -0.000146150 0.000006857 -0.000184118 10 1 -0.000146148 -0.000006854 -0.000184122 11 1 -0.000534587 -0.000000294 0.000360697 12 1 -0.000071954 0.000001522 0.000022269 13 6 0.003950478 -0.000004816 -0.002839131 14 6 0.000640554 0.000000012 0.000486570 15 6 0.003950469 0.000004820 -0.002839120 16 1 0.000377522 -0.000000198 -0.000282666 17 1 0.000091934 0.000000005 0.000253563 18 1 -0.000156892 -0.000000003 -0.000019739 19 1 0.000377515 0.000000198 -0.000282660 20 8 0.002683821 -0.000020698 -0.001341723 21 8 0.002683860 0.000020715 -0.001341760 22 1 0.000102029 0.000025171 0.000151001 23 1 0.000102027 -0.000025171 0.000150994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950478 RMS 0.001304423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003943199 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.15641 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669901 0.730955 1.453734 2 6 0 -1.315146 1.419989 0.499586 3 6 0 -2.177273 0.771753 -0.543991 4 6 0 -2.177265 -0.771758 -0.543996 5 6 0 -1.315140 -1.419993 0.499583 6 6 0 -0.669899 -0.730958 1.453734 7 1 0 -0.086179 1.226997 2.225987 8 1 0 -1.267820 2.506225 0.445767 9 1 0 -3.219040 1.129649 -0.390087 10 1 0 -3.219029 -1.129665 -0.390106 11 1 0 -1.267812 -2.506228 0.445764 12 1 0 -0.086177 -1.226998 2.225987 13 6 0 0.867383 0.672755 -1.211225 14 6 0 2.403043 0.000019 0.346655 15 6 0 0.867396 -0.672781 -1.211210 16 1 0 0.358507 1.450890 -1.735226 17 1 0 3.467249 0.000026 0.077676 18 1 0 2.167960 0.000029 1.418197 19 1 0 0.358536 -1.450938 -1.735195 20 8 0 1.777489 1.167111 -0.262732 21 8 0 1.777511 -1.167098 -0.262706 22 1 0 -1.887542 -1.143032 -1.547455 23 1 0 -1.887563 1.143038 -1.547449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342203 0.000000 3 C 2.502946 1.500842 0.000000 4 C 2.919113 2.576056 1.543510 0.000000 5 C 2.439942 2.839982 2.576056 1.500842 0.000000 6 C 1.461913 2.439942 2.919112 2.502947 1.342203 7 H 1.087732 2.127925 3.500385 4.005055 3.390777 8 H 2.127226 1.088597 2.194338 3.542865 3.926872 9 H 3.171237 2.121468 1.112229 2.173552 3.304091 10 H 3.655094 3.304098 2.173552 1.112229 2.121469 11 H 3.442798 3.926872 3.542865 2.194338 1.088597 12 H 2.184191 3.390777 4.005054 3.500385 2.127925 13 C 3.077115 2.872049 3.118483 3.435359 3.474171 14 C 3.347070 3.983043 4.729495 4.729495 3.983053 15 C 3.381669 3.474191 3.435385 3.118483 2.872039 16 H 3.427156 2.792213 2.882785 3.576217 4.004677 17 H 4.420838 5.006556 5.730852 5.730852 5.006566 18 H 2.930694 3.871971 4.829781 4.829786 3.871989 19 H 3.998451 4.004707 3.576262 2.882799 2.792200 20 O 3.020962 3.195226 3.984415 4.413434 4.103485 21 O 3.540988 4.103491 4.413454 3.984429 3.195236 22 H 3.741873 3.329728 2.181120 1.108474 2.143528 23 H 3.264907 2.143529 1.108474 2.181120 3.329735 6 7 8 9 10 6 C 0.000000 7 H 2.184191 0.000000 8 H 3.442798 2.490358 0.000000 9 H 3.655086 4.082663 2.529995 0.000000 10 H 3.171242 4.713019 4.210178 2.259314 0.000000 11 H 2.127226 4.301444 5.012454 4.210171 2.529991 12 H 1.087733 2.453995 4.301444 4.713009 4.082668 13 C 3.381664 3.609832 3.265935 4.193074 4.541115 14 C 3.347077 3.351655 4.445911 5.781580 5.781583 15 C 3.077107 4.041384 4.172625 4.541140 4.193070 16 H 3.998443 3.992378 2.918116 3.835549 4.611657 17 H 4.420845 4.329844 5.370047 6.797154 6.797157 18 H 2.930708 2.690560 4.362479 5.793591 5.793602 19 H 3.427144 4.802090 4.802163 4.611701 3.835552 20 O 3.540993 3.109754 3.401339 4.998292 5.500601 21 O 3.020960 3.924107 4.823824 5.500617 4.998305 22 H 3.264903 4.806330 4.204054 2.877058 1.764227 23 H 3.741880 4.182207 2.493045 1.764227 2.877052 11 12 13 14 15 11 H 0.000000 12 H 2.490358 0.000000 13 C 4.172602 4.041382 0.000000 14 C 4.445928 3.351668 2.288627 0.000000 15 C 3.265916 3.609817 1.345536 2.288627 0.000000 16 H 4.802127 4.802087 1.067252 3.258740 2.245783 17 H 5.370066 4.329858 2.978780 1.097672 2.978780 18 H 4.362509 2.690586 3.009638 1.097026 3.009638 19 H 2.918087 3.992353 2.245783 3.258740 1.067252 20 O 4.823821 3.924122 1.404393 1.457660 2.261212 21 O 3.401352 3.109745 2.261212 1.457660 1.404393 22 H 2.493049 4.182203 3.316586 4.827353 2.814939 23 H 4.204062 4.806338 2.814950 4.827362 3.316633 16 17 18 19 20 16 H 0.000000 17 H 3.880193 0.000000 18 H 3.914485 1.866856 0.000000 19 H 2.901828 3.880192 3.914486 0.000000 20 O 2.064529 2.081647 2.083284 3.322011 0.000000 21 O 3.322011 2.081647 2.083283 2.064529 2.334209 22 H 3.436339 5.711516 5.152550 2.274844 4.518819 23 H 2.274833 5.711525 5.152552 3.436411 3.883772 21 22 23 21 O 0.000000 22 H 3.883783 0.000000 23 H 4.518856 2.286070 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194500 0.9549739 0.8998488 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1713172060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.498364684610E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 -0.001274133 0.000021903 0.000561760 2 6 -0.003241837 0.000097684 0.002055893 3 6 -0.001592462 0.000006710 0.000771338 4 6 -0.001592470 -0.000006712 0.000771351 5 6 -0.003241897 -0.000097703 0.002055930 6 6 -0.001274166 -0.000021914 0.000561784 7 1 -0.000083317 -0.000001293 0.000030432 8 1 -0.000452312 -0.000004668 0.000302525 9 1 -0.000134037 0.000005855 -0.000140843 10 1 -0.000134035 -0.000005852 -0.000140846 11 1 -0.000452321 0.000004667 0.000302530 12 1 -0.000083322 0.000001292 0.000030436 13 6 0.003534734 -0.000003276 -0.002477925 14 6 0.000585946 0.000000010 0.000443213 15 6 0.003534725 0.000003279 -0.002477914 16 1 0.000343145 -0.000000667 -0.000252582 17 1 0.000080385 0.000000004 0.000244219 18 1 -0.000153850 -0.000000002 -0.000026906 19 1 0.000343140 0.000000667 -0.000252577 20 8 0.002578591 -0.000016924 -0.001316144 21 8 0.002578624 0.000016939 -0.001316172 22 1 0.000065435 0.000020856 0.000135252 23 1 0.000065433 -0.000020856 0.000135246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534734 RMS 0.001175773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003872529 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.41423 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675086 0.730981 1.456126 2 6 0 -1.327517 1.420301 0.507312 3 6 0 -2.183539 0.771725 -0.540903 4 6 0 -2.183531 -0.771730 -0.540909 5 6 0 -1.327512 -1.420304 0.507309 6 6 0 -0.675084 -0.730984 1.456125 7 1 0 -0.090402 1.226955 2.227705 8 1 0 -1.287942 2.507125 0.459051 9 1 0 -3.226225 1.130160 -0.395866 10 1 0 -3.226214 -1.130177 -0.395884 11 1 0 -1.287935 -2.507128 0.459049 12 1 0 -0.090400 -1.226956 2.227705 13 6 0 0.881007 0.672735 -1.220723 14 6 0 2.405336 0.000019 0.348374 15 6 0 0.881020 -0.672760 -1.220708 16 1 0 0.374161 1.450836 -1.746688 17 1 0 3.471910 0.000027 0.089052 18 1 0 2.160430 0.000029 1.417771 19 1 0 0.374190 -1.450883 -1.746657 20 8 0 1.785203 1.167097 -0.266697 21 8 0 1.785225 -1.167084 -0.266670 22 1 0 -1.884872 -1.142360 -1.542149 23 1 0 -1.884894 1.142365 -1.542143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.503041 1.500726 0.000000 4 C 2.919194 2.576145 1.543454 0.000000 5 C 2.440070 2.840605 2.576145 1.500726 0.000000 6 C 1.461965 2.440070 2.919194 2.503042 1.342042 7 H 1.087741 2.127814 3.500522 4.005141 3.390897 8 H 2.127073 1.088615 2.193996 3.543006 3.927925 9 H 3.177661 2.122499 1.112072 2.173806 3.305406 10 H 3.660889 3.305412 2.173806 1.112072 2.122499 11 H 3.443124 3.927925 3.543006 2.193996 1.088615 12 H 2.184196 3.390897 4.005141 3.500522 2.127814 13 C 3.096827 2.902161 3.140605 3.455433 3.499209 14 C 3.354164 3.997081 4.737522 4.737522 3.997090 15 C 3.399617 3.499228 3.455459 3.140605 2.902151 16 H 3.446321 2.824386 2.908082 3.596594 4.027362 17 H 4.427275 5.022611 5.742514 5.742515 5.022622 18 H 2.928466 3.874517 4.827213 4.827218 3.874536 19 H 4.014888 4.027391 3.596638 2.908095 2.824374 20 O 3.035019 3.217489 3.997803 4.425505 4.121011 21 O 3.553000 4.121016 4.425525 3.997817 3.217499 22 H 3.736661 3.328387 2.180691 1.108623 2.142004 23 H 3.259216 2.142004 1.108623 2.180691 3.328394 6 7 8 9 10 6 C 0.000000 7 H 2.184196 0.000000 8 H 3.443124 2.490196 0.000000 9 H 3.660880 4.089729 2.526629 0.000000 10 H 3.177666 4.719387 4.209249 2.260338 0.000000 11 H 2.127073 4.301814 5.014254 4.209242 2.526625 12 H 1.087741 2.453911 4.301815 4.719377 4.089734 13 C 3.399612 3.625252 3.300147 4.214141 4.560715 14 C 3.354171 3.356480 4.465213 5.791855 5.791858 15 C 3.096819 4.055136 4.199721 4.560740 4.214136 16 H 4.014881 4.007711 2.956962 3.858799 4.631307 17 H 4.427282 4.332350 5.392461 6.810092 6.810095 18 H 2.928479 2.688416 4.369891 5.795043 5.795054 19 H 3.446309 4.814791 4.826351 4.631351 3.858802 20 O 3.553004 3.121461 3.430250 5.013229 5.514387 21 O 3.035017 3.933358 4.844671 5.514404 5.013241 22 H 3.259212 4.800580 4.204743 2.877071 1.764446 23 H 3.736668 4.176017 2.494734 1.764446 2.877064 11 12 13 14 15 11 H 0.000000 12 H 2.490196 0.000000 13 C 4.199699 4.055134 0.000000 14 C 4.465231 3.356494 2.288708 0.000000 15 C 3.300130 3.625237 1.345495 2.288708 0.000000 16 H 4.826315 4.814789 1.067227 3.258807 2.245712 17 H 5.392480 4.332364 2.980071 1.097647 2.980071 18 H 4.369921 2.688442 3.008505 1.097082 3.008506 19 H 2.956933 4.007685 2.245712 3.258807 1.067228 20 O 4.844669 3.933373 1.404326 1.457719 2.261141 21 O 3.430263 3.121452 2.261141 1.457719 1.404326 22 H 2.494738 4.176013 3.323849 4.825452 2.823829 23 H 4.204751 4.800589 2.823840 4.825461 3.323895 16 17 18 19 20 16 H 0.000000 17 H 3.882118 0.000000 18 H 3.912723 1.866943 0.000000 19 H 2.901719 3.882117 3.912723 0.000000 20 O 2.064443 2.081727 2.083332 3.321906 0.000000 21 O 3.321906 2.081727 2.083332 2.064443 2.334180 22 H 3.445247 5.714978 5.141074 2.289186 4.519936 23 H 2.289175 5.714987 5.141076 3.445319 3.885484 21 22 23 21 O 0.000000 22 H 3.885495 0.000000 23 H 4.519973 2.284725 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8149079 0.9471028 0.8938687 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6524434918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.505554946923E-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 -0.001284977 0.000015720 0.000578223 2 6 -0.002822851 0.000065856 0.001755050 3 6 -0.001495215 0.000005693 0.000727255 4 6 -0.001495219 -0.000005693 0.000727264 5 6 -0.002822901 -0.000065870 0.001755080 6 6 -0.001285005 -0.000015732 0.000578245 7 1 -0.000091578 -0.000001165 0.000037167 8 1 -0.000379937 -0.000006778 0.000251163 9 1 -0.000123706 0.000004980 -0.000104068 10 1 -0.000123705 -0.000004978 -0.000104071 11 1 -0.000379945 0.000006777 0.000251168 12 1 -0.000091583 0.000001164 0.000037171 13 6 0.003163103 -0.000002306 -0.002165577 14 6 0.000539626 0.000000009 0.000396773 15 6 0.003163097 0.000002309 -0.002165568 16 1 0.000310434 -0.000001004 -0.000224490 17 1 0.000069022 0.000000004 0.000231991 18 1 -0.000147486 -0.000000002 -0.000033757 19 1 0.000310429 0.000001004 -0.000224486 20 8 0.002459194 -0.000014612 -0.001272088 21 8 0.002459219 0.000014624 -0.001272109 22 1 0.000034993 0.000017038 0.000119834 23 1 0.000034991 -0.000017038 0.000119829 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163103 RMS 0.001060978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797912 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.67206 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680888 0.730998 1.458836 2 6 0 -1.339517 1.420529 0.514661 3 6 0 -2.190093 0.771700 -0.537669 4 6 0 -2.190085 -0.771705 -0.537675 5 6 0 -1.339511 -1.420533 0.514658 6 6 0 -0.680886 -0.731001 1.458835 7 1 0 -0.095495 1.226908 2.229927 8 1 0 -1.306749 2.507801 0.471309 9 1 0 -3.233524 1.130633 -0.400527 10 1 0 -3.233514 -1.130650 -0.400546 11 1 0 -1.306742 -2.507805 0.471307 12 1 0 -0.095494 -1.226910 2.229927 13 6 0 0.894606 0.672719 -1.229988 14 6 0 2.407698 0.000019 0.350071 15 6 0 0.894619 -0.672744 -1.229973 16 1 0 0.389917 1.450776 -1.758047 17 1 0 3.476673 0.000027 0.100985 18 1 0 2.152420 0.000029 1.417109 19 1 0 0.389946 -1.450823 -1.758015 20 8 0 1.793371 1.167088 -0.270947 21 8 0 1.793393 -1.167075 -0.270920 22 1 0 -1.883421 -1.141749 -1.536858 23 1 0 -1.883443 1.141754 -1.536853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341906 0.000000 3 C 2.503075 1.500619 0.000000 4 C 2.919220 2.576192 1.543405 0.000000 5 C 2.440152 2.841062 2.576192 1.500619 0.000000 6 C 1.461999 2.440152 2.919220 2.503076 1.341906 7 H 1.087747 2.127726 3.500592 4.005169 3.390969 8 H 2.126955 1.088629 2.193714 3.543090 3.928710 9 H 3.183220 2.123410 1.111931 2.174044 3.306553 10 H 3.665915 3.306561 2.174044 1.111931 2.123411 11 H 3.443363 3.928710 3.543091 2.193714 1.088629 12 H 2.184187 3.390969 4.005169 3.500592 2.127726 13 C 3.116945 2.931607 3.162984 3.475769 3.523744 14 C 3.362001 4.010805 4.745867 4.745867 4.010815 15 C 3.417953 3.523762 3.475795 3.162984 2.931597 16 H 3.465983 2.856056 2.933754 3.617338 4.049756 17 H 4.434342 5.038317 5.754615 5.754615 5.038328 18 H 2.926378 3.876319 4.824318 4.824323 3.876338 19 H 4.031769 4.049785 3.617382 2.933767 2.856043 20 O 3.050292 3.239815 4.011914 4.438241 4.138588 21 O 3.566063 4.138594 4.438261 4.011929 3.239825 22 H 3.731950 3.327135 2.180301 1.108757 2.140625 23 H 3.254076 2.140626 1.108757 2.180301 3.327142 6 7 8 9 10 6 C 0.000000 7 H 2.184187 0.000000 8 H 3.443363 2.490092 0.000000 9 H 3.665906 4.095825 2.523718 0.000000 10 H 3.183225 4.724895 4.208430 2.261284 0.000000 11 H 2.126955 4.302086 5.015606 4.208422 2.523714 12 H 1.087747 2.453819 4.302086 4.724885 4.095830 13 C 3.417949 3.641214 3.332852 4.235463 4.580555 14 C 3.362008 3.362304 4.483390 5.802161 5.802164 15 C 3.116937 4.069387 4.225665 4.580580 4.235458 16 H 4.031761 4.023640 2.994329 3.882612 4.651432 17 H 4.434350 4.335668 5.413612 6.823234 6.823237 18 H 2.926392 2.686825 4.375992 5.795727 5.795738 19 H 3.465970 4.828000 4.849677 4.651476 3.882614 20 O 3.566068 3.134607 3.458208 5.028697 5.528650 21 O 3.050291 3.943766 4.864823 5.528667 5.028710 22 H 3.254072 4.795403 4.205294 2.877107 1.764675 23 H 3.731957 4.170449 2.496272 1.764675 2.877100 11 12 13 14 15 11 H 0.000000 12 H 2.490092 0.000000 13 C 4.225643 4.069386 0.000000 14 C 4.483407 3.362318 2.288789 0.000000 15 C 3.332835 3.641199 1.345463 2.288789 0.000000 16 H 4.849642 4.827998 1.067207 3.258879 2.245646 17 H 5.413632 4.335683 2.981790 1.097612 2.981790 18 H 4.376022 2.686851 3.006946 1.097149 3.006947 19 H 2.994300 4.023614 2.245646 3.258879 1.067207 20 O 4.864820 3.943781 1.404258 1.457776 2.261077 21 O 3.458221 3.134599 2.261077 1.457776 1.404258 22 H 2.496276 4.170445 3.332251 4.824711 2.834017 23 H 4.205302 4.795411 2.834028 4.824721 3.332298 16 17 18 19 20 16 H 0.000000 17 H 3.884422 0.000000 18 H 3.910588 1.867038 0.000000 19 H 2.901599 3.884421 3.910588 0.000000 20 O 2.064371 2.081795 2.083381 3.321812 0.000000 21 O 3.321812 2.081795 2.083380 2.064371 2.334163 22 H 3.455167 5.719859 5.130067 2.304916 4.522396 23 H 2.304905 5.719869 5.130070 3.455238 3.888718 21 22 23 21 O 0.000000 22 H 3.888728 0.000000 23 H 4.522433 2.283503 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8105090 0.9391486 0.8877727 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1290977764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.512002107546E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-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 -0.001278172 0.000010700 0.000588315 2 6 -0.002454523 0.000043820 0.001493909 3 6 -0.001398301 0.000004558 0.000681942 4 6 -0.001398302 -0.000004558 0.000681949 5 6 -0.002454565 -0.000043832 0.001493934 6 6 -0.001278197 -0.000010710 0.000588333 7 1 -0.000096955 -0.000001078 0.000042379 8 1 -0.000317382 -0.000006997 0.000206729 9 1 -0.000114636 0.000004226 -0.000073655 10 1 -0.000114635 -0.000004225 -0.000073658 11 1 -0.000317389 0.000006996 0.000206733 12 1 -0.000096959 0.000001077 0.000042382 13 6 0.002831450 -0.000001708 -0.001895777 14 6 0.000501145 0.000000008 0.000347908 15 6 0.002831444 0.000001711 -0.001895769 16 1 0.000279808 -0.000001235 -0.000198750 17 1 0.000058230 0.000000003 0.000217226 18 1 -0.000138253 -0.000000002 -0.000039962 19 1 0.000279805 0.000001234 -0.000198747 20 8 0.002327681 -0.000013479 -0.001212889 21 8 0.002327700 0.000013491 -0.001212903 22 1 0.000010504 0.000013702 0.000105188 23 1 0.000010501 -0.000013701 0.000105184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831450 RMS 0.000958312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003779063 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.92989 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687284 0.731009 1.461867 2 6 0 -1.351128 1.420693 0.521628 3 6 0 -2.196908 0.771678 -0.534306 4 6 0 -2.196900 -0.771683 -0.534311 5 6 0 -1.351123 -1.420696 0.521625 6 6 0 -0.687283 -0.731011 1.461867 7 1 0 -0.101426 1.226857 2.232652 8 1 0 -1.324222 2.508299 0.482521 9 1 0 -3.240938 1.131064 -0.404100 10 1 0 -3.240927 -1.131081 -0.404119 11 1 0 -1.324215 -2.508302 0.482519 12 1 0 -0.101425 -1.226859 2.232652 13 6 0 0.908165 0.672706 -1.239029 14 6 0 2.410151 0.000020 0.351707 15 6 0 0.908178 -0.672732 -1.239014 16 1 0 0.405706 1.450713 -1.769251 17 1 0 3.481514 0.000027 0.113303 18 1 0 2.144088 0.000029 1.416185 19 1 0 0.405735 -1.450760 -1.769219 20 8 0 1.801942 1.167083 -0.275438 21 8 0 1.801964 -1.167070 -0.275411 22 1 0 -1.883157 -1.141198 -1.531622 23 1 0 -1.883179 1.141204 -1.531617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341791 0.000000 3 C 2.503063 1.500519 0.000000 4 C 2.919203 2.576208 1.543361 0.000000 5 C 2.440199 2.841389 2.576208 1.500519 0.000000 6 C 1.462020 2.440199 2.919203 2.503063 1.341791 7 H 1.087752 2.127659 3.500612 4.005153 3.391002 8 H 2.126868 1.088642 2.193483 3.543133 3.929282 9 H 3.187950 2.124202 1.111805 2.174263 3.307544 10 H 3.670201 3.307551 2.174262 1.111805 2.124203 11 H 3.443536 3.929282 3.543134 2.193483 1.088642 12 H 2.184167 3.391002 4.005153 3.500612 2.127659 13 C 3.137467 2.960372 3.185578 3.496328 3.547763 14 C 3.370594 4.024227 4.754520 4.754521 4.024238 15 C 3.436677 3.547781 3.496354 3.185578 2.960362 16 H 3.486076 2.887125 2.959692 3.638361 4.071800 17 H 4.442053 5.053657 5.767089 5.767089 5.053668 18 H 2.924566 3.877506 4.821213 4.821218 3.877525 19 H 4.049040 4.071828 3.638405 2.959704 2.887113 20 O 3.066698 3.262129 4.026681 4.451580 4.156168 21 O 3.580111 4.156174 4.451600 4.026695 3.262140 22 H 3.727768 3.325985 2.179949 1.108876 2.139394 23 H 3.249519 2.139394 1.108876 2.179949 3.325992 6 7 8 9 10 6 C 0.000000 7 H 2.184167 0.000000 8 H 3.443536 2.490036 0.000000 9 H 3.670192 4.100996 2.521244 0.000000 10 H 3.187955 4.729577 4.207728 2.262146 0.000000 11 H 2.126868 4.302278 5.016601 4.207720 2.521240 12 H 1.087752 2.453716 4.302278 4.729567 4.101001 13 C 3.436672 3.657721 3.364028 4.257023 4.600618 14 C 3.370602 3.369139 4.500457 5.812513 5.812516 15 C 3.137459 4.084140 4.250441 4.600644 4.257018 16 H 4.049033 4.040114 3.030118 3.906894 4.671956 17 H 4.442061 4.339840 5.433493 6.836542 6.836545 18 H 2.924580 2.685900 4.380903 5.795789 5.795800 19 H 3.486064 4.841675 4.872087 4.672000 3.906896 20 O 3.580116 3.149111 3.485149 5.044649 5.543343 21 O 3.066697 3.955270 4.884244 5.543360 5.044662 22 H 3.249515 4.790826 4.205712 2.877160 1.764909 23 H 3.727775 4.165537 2.497626 1.764909 2.877153 11 12 13 14 15 11 H 0.000000 12 H 2.490036 0.000000 13 C 4.250419 4.084139 0.000000 14 C 4.500475 3.369154 2.288867 0.000000 15 C 3.364011 3.657707 1.345438 2.288867 0.000000 16 H 4.872052 4.841673 1.067190 3.258953 2.245584 17 H 5.433513 4.339855 2.983860 1.097568 2.983860 18 H 4.380934 2.685926 3.005022 1.097224 3.005022 19 H 3.030090 4.040089 2.245584 3.258953 1.067190 20 O 4.884242 3.955285 1.404192 1.457830 2.261020 21 O 3.485162 3.149103 2.261020 1.457830 1.404192 22 H 2.497630 4.165534 3.341757 4.825122 2.845458 23 H 4.205720 4.790834 2.845470 4.825132 3.341804 16 17 18 19 20 16 H 0.000000 17 H 3.887041 0.000000 18 H 3.908127 1.867139 0.000000 19 H 2.901472 3.887041 3.908127 0.000000 20 O 2.064316 2.081850 2.083427 3.321728 0.000000 21 O 3.321728 2.081850 2.083426 2.064315 2.334153 22 H 3.466030 5.726069 5.119636 2.321919 4.526160 23 H 2.321909 5.726079 5.119638 3.466101 3.893427 21 22 23 21 O 0.000000 22 H 3.893438 0.000000 23 H 4.526198 2.282402 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062435 0.9311353 0.8815792 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6022026891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.517791031335E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-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 -0.001254873 0.000006747 0.000590705 2 6 -0.002133938 0.000028882 0.001270152 3 6 -0.001301821 0.000003432 0.000635425 4 6 -0.001301818 -0.000003432 0.000635427 5 6 -0.002133973 -0.000028892 0.001270174 6 6 -0.001254896 -0.000006755 0.000590721 7 1 -0.000099709 -0.000001010 0.000046033 8 1 -0.000264263 -0.000006151 0.000169075 9 1 -0.000106375 0.000003566 -0.000049273 10 1 -0.000106373 -0.000003565 -0.000049276 11 1 -0.000264269 0.000006151 0.000169078 12 1 -0.000099713 0.000001009 0.000046036 13 6 0.002535662 -0.000001338 -0.001662699 14 6 0.000469781 0.000000007 0.000297626 15 6 0.002535658 0.000001340 -0.001662693 16 1 0.000251517 -0.000001378 -0.000175519 17 1 0.000048372 0.000000003 0.000200399 18 1 -0.000126723 -0.000000002 -0.000045198 19 1 0.000251514 0.000001378 -0.000175516 20 8 0.002186519 -0.000013182 -0.001142007 21 8 0.002186533 0.000013191 -0.001142017 22 1 -0.000008405 0.000010871 0.000091675 23 1 -0.000008408 -0.000010870 0.000091671 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535662 RMS 0.000866133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003866458 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18772 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694237 0.731014 1.465212 2 6 0 -1.362357 1.420807 0.528224 3 6 0 -2.203952 0.771659 -0.530835 4 6 0 -2.203944 -0.771664 -0.530840 5 6 0 -1.362352 -1.420811 0.528222 6 6 0 -0.694235 -0.731017 1.465211 7 1 0 -0.108142 1.226800 2.235861 8 1 0 -1.340402 2.508659 0.492714 9 1 0 -3.248460 1.131452 -0.406656 10 1 0 -3.248449 -1.131469 -0.406675 11 1 0 -1.340395 -2.508663 0.492712 12 1 0 -0.108141 -1.226802 2.235861 13 6 0 0.921674 0.672697 -1.247858 14 6 0 2.412720 0.000020 0.353241 15 6 0 0.921687 -0.672722 -1.247843 16 1 0 0.421475 1.450646 -1.780269 17 1 0 3.486414 0.000027 0.125817 18 1 0 2.135611 0.000029 1.414980 19 1 0 0.421504 -1.450693 -1.780237 20 8 0 1.810858 1.167080 -0.280122 21 8 0 1.810880 -1.167066 -0.280095 22 1 0 -1.884004 -1.140707 -1.526473 23 1 0 -1.884026 1.140712 -1.526468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341695 0.000000 3 C 2.503017 1.500427 0.000000 4 C 2.919157 2.576202 1.543322 0.000000 5 C 2.440221 2.841618 2.576201 1.500427 0.000000 6 C 1.462030 2.440221 2.919157 2.503017 1.341695 7 H 1.087755 2.127608 3.500597 4.005107 3.391005 8 H 2.126806 1.088653 2.193295 3.543147 3.929692 9 H 3.191911 2.124879 1.111696 2.174461 3.308390 10 H 3.673800 3.308397 2.174461 1.111695 2.124880 11 H 3.443658 3.929692 3.543147 2.193295 1.088653 12 H 2.184137 3.391005 4.005106 3.500597 2.127608 13 C 3.158372 2.988467 3.208342 3.517070 3.571276 14 C 3.379942 4.037383 4.763474 4.763474 4.037394 15 C 3.455770 3.571293 3.517095 3.208341 2.988458 16 H 3.506541 2.917549 2.985797 3.659585 4.093463 17 H 4.450411 5.068642 5.779869 5.779869 5.068653 18 H 2.923166 3.878238 4.818031 4.818036 3.878257 19 H 4.066652 4.093491 3.659628 2.985809 2.917537 20 O 3.084127 3.284371 4.042019 4.465448 4.173710 21 O 3.595054 4.173716 4.465468 4.042033 3.284382 22 H 3.724119 3.324943 2.179634 1.108981 2.138305 23 H 3.245550 2.138306 1.108981 2.179634 3.324950 6 7 8 9 10 6 C 0.000000 7 H 2.184137 0.000000 8 H 3.443658 2.490018 0.000000 9 H 3.673791 4.105312 2.519177 0.000000 10 H 3.191916 4.733493 4.207146 2.262921 0.000000 11 H 2.126806 4.302406 5.017322 4.207138 2.519173 12 H 1.087755 2.453602 4.302407 4.733483 4.105317 13 C 3.455766 3.674758 3.393720 4.278795 4.620879 14 C 3.379950 3.376980 4.516487 5.822932 5.822935 15 C 3.158365 4.099381 4.274082 4.620905 4.278790 16 H 4.066646 4.057081 3.064320 3.931555 4.692805 17 H 4.450419 4.344893 5.452156 6.849977 6.849979 18 H 2.923180 2.685748 4.384800 5.795403 5.795414 19 H 3.506529 4.855774 4.893577 4.692849 3.931556 20 O 3.595059 3.164853 3.511061 5.061025 5.558411 21 O 3.084126 3.967780 4.902935 5.558428 5.061038 22 H 3.245546 4.786850 4.206007 2.877227 1.765147 23 H 3.724126 4.161285 2.498780 1.765147 2.877219 11 12 13 14 15 11 H 0.000000 12 H 2.490018 0.000000 13 C 4.274060 4.099380 0.000000 14 C 4.516505 3.376994 2.288937 0.000000 15 C 3.393704 3.674745 1.345419 2.288937 0.000000 16 H 4.893543 4.855773 1.067176 3.259024 2.245525 17 H 5.452177 4.344908 2.986195 1.097516 2.986195 18 H 4.384830 2.685774 3.002805 1.097306 3.002805 19 H 3.064292 4.057056 2.245525 3.259024 1.067176 20 O 4.902933 3.967795 1.404128 1.457881 2.260969 21 O 3.511075 3.164846 2.260969 1.457881 1.404128 22 H 2.498784 4.161281 3.352296 4.826636 2.858067 23 H 4.206015 4.786858 2.858079 4.826646 3.352343 16 17 18 19 20 16 H 0.000000 17 H 3.889899 0.000000 18 H 3.905403 1.867247 0.000000 19 H 2.901340 3.889898 3.905403 0.000000 20 O 2.064276 2.081895 2.083469 3.321654 0.000000 21 O 3.321654 2.081895 2.083469 2.064276 2.334146 22 H 3.477752 5.733474 5.109866 2.340054 4.531145 23 H 2.340045 5.733484 5.109869 3.477823 3.899518 21 22 23 21 O 0.000000 22 H 3.899528 0.000000 23 H 4.531183 2.281419 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8021028 0.9230869 0.8753071 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0727478058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.chk" B after Tr= -0.000395 0.000000 0.000256 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.522995269638E-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 -0.001216896 0.000003781 0.000584774 2 6 -0.001857380 0.000018958 0.001080771 3 6 -0.001206071 0.000002438 0.000588053 4 6 -0.001206067 -0.000002439 0.000588052 5 6 -0.001857411 -0.000018966 0.001080789 6 6 -0.001216915 -0.000003789 0.000584788 7 1 -0.000100146 -0.000000947 0.000048170 8 1 -0.000219905 -0.000004871 0.000137813 9 1 -0.000098585 0.000003002 -0.000030408 10 1 -0.000098583 -0.000003002 -0.000030411 11 1 -0.000219909 0.000004870 0.000137815 12 1 -0.000100149 0.000000946 0.000048172 13 6 0.002271748 -0.000001098 -0.001461085 14 6 0.000444510 0.000000006 0.000247184 15 6 0.002271746 0.000001100 -0.001461079 16 1 0.000225666 -0.000001454 -0.000154781 17 1 0.000039741 0.000000003 0.000182084 18 1 -0.000113537 -0.000000002 -0.000049198 19 1 0.000225664 0.000001454 -0.000154779 20 8 0.002038495 -0.000013348 -0.001062889 21 8 0.002038503 0.000013356 -0.001062895 22 1 -0.000022257 0.000008519 0.000079532 23 1 -0.000022261 -0.000008518 0.000079529 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271748 RMS 0.000782955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004070903 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44556 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701696 0.731015 1.468850 2 6 0 -1.373226 1.420885 0.534476 3 6 0 -2.211192 0.771642 -0.527280 4 6 0 -2.211184 -0.771647 -0.527285 5 6 0 -1.373221 -1.420889 0.534474 6 6 0 -0.701694 -0.731018 1.468850 7 1 0 -0.115573 1.226738 2.239522 8 1 0 -1.355384 2.508918 0.501959 9 1 0 -3.256079 1.131797 -0.408300 10 1 0 -3.256068 -1.131814 -0.408319 11 1 0 -1.355378 -2.508921 0.501957 12 1 0 -0.115572 -1.226740 2.239523 13 6 0 0.935127 0.672690 -1.256489 14 6 0 2.415433 0.000020 0.354632 15 6 0 0.935140 -0.672715 -1.256474 16 1 0 0.437191 1.450578 -1.791086 17 1 0 3.491365 0.000027 0.138331 18 1 0 2.127176 0.000029 1.413487 19 1 0 0.437219 -1.450625 -1.791054 20 8 0 1.820056 1.167075 -0.284948 21 8 0 1.820079 -1.167062 -0.284922 22 1 0 -1.885850 -1.140271 -1.521428 23 1 0 -1.885873 1.140276 -1.521424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341614 0.000000 3 C 2.502951 1.500343 0.000000 4 C 2.919093 2.576181 1.543288 0.000000 5 C 2.440225 2.841774 2.576181 1.500344 0.000000 6 C 1.462033 2.440225 2.919093 2.502951 1.341614 7 H 1.087757 2.127572 3.500560 4.005040 3.390988 8 H 2.126764 1.088664 2.193141 3.543139 3.929982 9 H 3.195183 2.125449 1.111601 2.174641 3.309106 10 H 3.676781 3.309114 2.174640 1.111601 2.125450 11 H 3.443744 3.929982 3.543139 2.193141 1.088664 12 H 2.184098 3.390988 4.005040 3.500561 2.127572 13 C 3.179633 3.015932 3.231232 3.537954 3.594314 14 C 3.390034 4.050326 4.772717 4.772717 4.050337 15 C 3.475210 3.594332 3.537979 3.231231 3.015923 16 H 3.527324 2.947326 3.011991 3.680945 4.114747 17 H 4.459415 5.083307 5.792890 5.792891 5.083319 18 H 2.922314 3.878699 4.814914 4.814919 3.878718 19 H 4.084563 4.114775 3.680988 3.012002 2.947314 20 O 3.102449 3.306498 4.057838 4.479762 4.191185 21 O 3.610783 4.191190 4.479782 4.057853 3.306509 22 H 3.720981 3.324011 2.179355 1.109074 2.137351 23 H 3.242145 2.137352 1.109074 2.179354 3.324018 6 7 8 9 10 6 C 0.000000 7 H 2.184098 0.000000 8 H 3.443744 2.490028 0.000000 9 H 3.676772 4.108863 2.517473 0.000000 10 H 3.195188 4.736723 4.206677 2.263611 0.000000 11 H 2.126764 4.302488 5.017839 4.206669 2.517469 12 H 1.087757 2.453479 4.302488 4.736712 4.108868 13 C 3.475206 3.692294 3.422033 4.300745 4.641308 14 C 3.390042 3.385800 4.531593 5.833441 5.833444 15 C 3.179625 4.115083 4.296670 4.641334 4.300740 16 H 4.084556 4.074488 3.097009 3.956508 4.713910 17 H 4.459423 4.350841 5.469710 6.863505 6.863508 18 H 2.922328 2.686461 4.387896 5.794760 5.794771 19 H 3.527312 4.870256 4.914195 4.713954 3.956509 20 O 3.610788 3.181693 3.535984 5.077756 5.573792 21 O 3.102449 3.981186 4.920932 5.573809 5.077769 22 H 3.242141 4.783446 4.206193 2.877303 1.765384 23 H 3.720988 4.157661 2.499735 1.765384 2.877295 11 12 13 14 15 11 H 0.000000 12 H 2.490028 0.000000 13 C 4.296649 4.115082 0.000000 14 C 4.531612 3.385815 2.288996 0.000000 15 C 3.422018 3.692280 1.345405 2.288996 0.000000 16 H 4.914161 4.870255 1.067166 3.259090 2.245470 17 H 5.469732 4.350857 2.988704 1.097458 2.988704 18 H 4.387927 2.686488 3.000371 1.097391 3.000371 19 H 3.096981 4.074463 2.245470 3.259090 1.067166 20 O 4.920930 3.981201 1.404069 1.457929 2.260922 21 O 3.535999 3.181686 2.260922 1.457929 1.404069 22 H 2.499739 4.157657 3.363767 4.829172 2.871723 23 H 4.206202 4.783456 2.871736 4.829183 3.363815 16 17 18 19 20 16 H 0.000000 17 H 3.892907 0.000000 18 H 3.902490 1.867360 0.000000 19 H 2.901202 3.892907 3.902491 0.000000 20 O 2.064254 2.081931 2.083507 3.321588 0.000000 21 O 3.321588 2.081932 2.083507 2.064254 2.334137 22 H 3.490233 5.741910 5.100823 2.359167 4.537232 23 H 2.359158 5.741920 5.100826 3.490304 3.906853 21 22 23 21 O 0.000000 22 H 3.906863 0.000000 23 H 4.537270 2.280547 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980799 0.9150251 0.8689745 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5416807740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.527677680446E-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=3.91D-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= 10 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 -0.001166517 0.000001684 0.000570674 2 6 -0.001620452 0.000012486 0.000922163 3 6 -0.001111575 0.000001640 0.000540377 4 6 -0.001111567 -0.000001641 0.000540374 5 6 -0.001620477 -0.000012493 0.000922179 6 6 -0.001166534 -0.000001692 0.000570686 7 1 -0.000098603 -0.000000887 0.000048903 8 1 -0.000183418 -0.000003571 0.000112349 9 1 -0.000091058 0.000002508 -0.000016405 10 1 -0.000091056 -0.000002509 -0.000016408 11 1 -0.000183423 0.000003571 0.000112351 12 1 -0.000098606 0.000000886 0.000048905 13 6 0.002035977 -0.000000924 -0.001286253 14 6 0.000424122 0.000000005 0.000197948 15 6 0.002035974 0.000000925 -0.001286248 16 1 0.000202235 -0.000001474 -0.000136411 17 1 0.000032508 0.000000002 0.000162902 18 1 -0.000099365 -0.000000002 -0.000051796 19 1 0.000202234 0.000001474 -0.000136410 20 8 0.001886490 -0.000013662 -0.000978802 21 8 0.001886498 0.000013669 -0.000978806 22 1 -0.000031691 0.000006615 0.000068865 23 1 -0.000031694 -0.000006614 0.000068863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035977 RMS 0.000707499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004360811 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.70340 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709606 0.731014 1.472756 2 6 0 -1.383774 1.420938 0.540421 3 6 0 -2.218589 0.771627 -0.523665 4 6 0 -2.218581 -0.771631 -0.523671 5 6 0 -1.383769 -1.420941 0.540419 6 6 0 -0.709604 -0.731017 1.472756 7 1 0 -0.123639 1.226672 2.243590 8 1 0 -1.369304 2.509101 0.510357 9 1 0 -3.263780 1.132103 -0.409161 10 1 0 -3.263770 -1.132119 -0.409181 11 1 0 -1.369298 -2.509105 0.510355 12 1 0 -0.123639 -1.226674 2.243591 13 6 0 0.948524 0.672685 -1.264940 14 6 0 2.418321 0.000020 0.355842 15 6 0 0.948537 -0.672710 -1.264925 16 1 0 0.452834 1.450507 -1.801701 17 1 0 3.496364 0.000028 0.150655 18 1 0 2.118965 0.000029 1.411703 19 1 0 0.452862 -1.450555 -1.801668 20 8 0 1.829477 1.167069 -0.289869 21 8 0 1.829499 -1.167056 -0.289843 22 1 0 -1.888562 -1.139885 -1.516498 23 1 0 -1.888585 1.139890 -1.516493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.502874 1.500267 0.000000 4 C 2.919018 2.576151 1.543258 0.000000 5 C 2.440217 2.841879 2.576151 1.500267 0.000000 6 C 1.462031 2.440217 2.919018 2.502874 1.341546 7 H 1.087759 2.127549 3.500512 4.004963 3.390955 8 H 2.126736 1.088675 2.193013 3.543119 3.930184 9 H 3.197857 2.125925 1.111521 2.174801 3.309710 10 H 3.679226 3.309717 2.174801 1.111521 2.125926 11 H 3.443803 3.930184 3.543119 2.193013 1.088675 12 H 2.184053 3.390955 4.004963 3.500512 2.127549 13 C 3.201214 3.042832 3.254210 3.558944 3.616930 14 C 3.400849 4.063127 4.782243 4.782243 4.063138 15 C 3.494964 3.616947 3.558969 3.254209 3.042823 16 H 3.548380 2.976497 3.038215 3.702393 4.135680 17 H 4.469057 5.097710 5.806097 5.806098 5.097722 18 H 2.922136 3.879084 4.812005 4.812010 3.879103 19 H 4.102734 4.135708 3.702436 3.038227 2.976485 20 O 3.121527 3.328485 4.074048 4.494440 4.208578 21 O 3.627185 4.208583 4.494461 4.074062 3.328496 22 H 3.718311 3.323182 2.179108 1.109157 2.136520 23 H 3.239256 2.136520 1.109157 2.179108 3.323189 6 7 8 9 10 6 C 0.000000 7 H 2.184053 0.000000 8 H 3.443803 2.490061 0.000000 9 H 3.679217 4.111754 2.516084 0.000000 10 H 3.197863 4.739358 4.206309 2.264222 0.000000 11 H 2.126736 4.302534 5.018206 4.206301 2.516080 12 H 1.087759 2.453346 4.302534 4.739347 4.111759 13 C 3.494960 3.710286 3.449121 4.322838 4.661873 14 C 3.400857 3.395561 4.545929 5.844067 5.844070 15 C 3.201207 4.131210 4.318326 4.661899 4.322833 16 H 4.102727 4.092286 3.128325 3.981679 4.735210 17 H 4.469066 4.357690 5.486307 6.877103 6.877106 18 H 2.922150 2.688115 4.390432 5.794056 5.794067 19 H 3.548368 4.885081 4.934027 4.735254 3.981680 20 O 3.627190 3.199474 3.560001 5.094774 5.589424 21 O 3.121527 3.995368 4.938298 5.589442 5.094786 22 H 3.239251 4.780565 4.206289 2.877386 1.765618 23 H 3.718319 4.154611 2.500503 1.765618 2.877378 11 12 13 14 15 11 H 0.000000 12 H 2.490061 0.000000 13 C 4.318305 4.131209 0.000000 14 C 4.545948 3.395576 2.289043 0.000000 15 C 3.449105 3.710273 1.345395 2.289043 0.000000 16 H 4.933994 4.885080 1.067159 3.259148 2.245418 17 H 5.486329 4.357706 2.991299 1.097396 2.991299 18 H 4.390462 2.688143 2.997802 1.097477 2.997802 19 H 3.128298 4.092261 2.245418 3.259148 1.067159 20 O 4.938297 3.995384 1.404014 1.457973 2.260879 21 O 3.560016 3.199467 2.260880 1.457973 1.404014 22 H 2.500507 4.154607 3.376055 4.832627 2.886290 23 H 4.206298 4.780575 2.886303 4.832637 3.376102 16 17 18 19 20 16 H 0.000000 17 H 3.895980 0.000000 18 H 3.899467 1.867477 0.000000 19 H 2.901062 3.895980 3.899468 0.000000 20 O 2.064247 2.081961 2.083539 3.321529 0.000000 21 O 3.321529 2.081961 2.083539 2.064247 2.334125 22 H 3.503370 5.751193 5.092547 2.379097 4.544278 23 H 2.379089 5.751204 5.092551 3.503442 3.915268 21 22 23 21 O 0.000000 22 H 3.915277 0.000000 23 H 4.544317 2.279775 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941689 0.9069684 0.8625973 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0098306915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.531891642296E-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 -0.001106270 0.000000324 0.000549217 2 6 -0.001418321 0.000008314 0.000790319 3 6 -0.001019021 0.000001063 0.000493072 4 6 -0.001019011 -0.000001064 0.000493067 5 6 -0.001418344 -0.000008319 0.000790333 6 6 -0.001106286 -0.000000330 0.000549228 7 1 -0.000095438 -0.000000829 0.000048415 8 1 -0.000153770 -0.000002473 0.000091953 9 1 -0.000083700 0.000002078 -0.000006511 10 1 -0.000083698 -0.000002079 -0.000006515 11 1 -0.000153775 0.000002473 0.000091956 12 1 -0.000095441 0.000000828 0.000048418 13 6 0.001824880 -0.000000790 -0.001134141 14 6 0.000407299 0.000000004 0.000151211 15 6 0.001824878 0.000000792 -0.001134138 16 1 0.000181121 -0.000001461 -0.000120220 17 1 0.000026726 0.000000002 0.000143499 18 1 -0.000084861 -0.000000002 -0.000052947 19 1 0.000181121 0.000001461 -0.000120219 20 8 0.001733376 -0.000013872 -0.000892652 21 8 0.001733381 0.000013878 -0.000892654 22 1 -0.000037422 0.000005113 0.000059655 23 1 -0.000037426 -0.000005112 0.000059653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824880 RMS 0.000638711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004683175 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.96126 # 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 -0.717908 0.731011 1.476897 2 6 0 -1.394051 1.420971 0.546104 3 6 0 -2.226110 0.771613 -0.520014 4 6 0 -2.226101 -0.771618 -0.520019 5 6 0 -1.394047 -1.420975 0.546102 6 6 0 -0.717907 -0.731013 1.476897 7 1 0 -0.132257 1.226602 2.248015 8 1 0 -1.382323 2.509232 0.518033 9 1 0 -3.271548 1.132373 -0.409382 10 1 0 -3.271537 -1.132390 -0.409402 11 1 0 -1.382317 -2.509236 0.518031 12 1 0 -0.132257 -1.226604 2.248017 13 6 0 0.961870 0.672681 -1.273229 14 6 0 2.421413 0.000020 0.356840 15 6 0 0.961883 -0.672707 -1.273214 16 1 0 0.468402 1.450436 -1.812123 17 1 0 3.501420 0.000028 0.162614 18 1 0 2.111148 0.000029 1.409637 19 1 0 0.468431 -1.450484 -1.812091 20 8 0 1.839061 1.167060 -0.294842 21 8 0 1.839084 -1.167047 -0.294816 22 1 0 -1.891991 -1.139544 -1.511681 23 1 0 -1.892014 1.139550 -1.511676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.502793 1.500198 0.000000 4 C 2.918941 2.576116 1.543232 0.000000 5 C 2.440202 2.841947 2.576116 1.500198 0.000000 6 C 1.462024 2.440202 2.918940 2.502793 1.341488 7 H 1.087760 2.127535 3.500459 4.004882 3.390912 8 H 2.126720 1.088686 2.192906 3.543091 3.930325 9 H 3.200033 2.126320 1.111453 2.174944 3.310219 10 H 3.681223 3.310226 2.174944 1.111453 2.126321 11 H 3.443844 3.930325 3.543091 2.192906 1.088686 12 H 2.184002 3.390912 4.004882 3.500460 2.127535 13 C 3.223081 3.069246 3.277245 3.580012 3.639190 14 C 3.412362 4.075867 4.792045 4.792045 4.075878 15 C 3.515001 3.639207 3.580037 3.277244 3.069238 16 H 3.569672 3.005135 3.064432 3.723897 4.156314 17 H 4.479331 5.111925 5.819443 5.819444 5.111937 18 H 2.922741 3.879586 4.809438 4.809443 3.879605 19 H 4.121135 4.156341 3.723939 3.064443 3.005123 20 O 3.141225 3.350325 4.090562 4.509404 4.225885 21 O 3.644146 4.225890 4.509425 4.090576 3.350336 22 H 3.716052 3.322448 2.178890 1.109230 2.135795 23 H 3.236819 2.135796 1.109230 2.178890 3.322455 6 7 8 9 10 6 C 0.000000 7 H 2.184002 0.000000 8 H 3.443844 2.490109 0.000000 9 H 3.681214 4.114096 2.514957 0.000000 10 H 3.200039 4.741496 4.206029 2.264763 0.000000 11 H 2.126720 4.302555 5.018468 4.206020 2.514953 12 H 1.087760 2.453205 4.302555 4.741485 4.114101 13 C 3.514997 3.728686 3.475166 4.345040 4.682543 14 C 3.412370 3.406212 4.559664 5.854838 5.854841 15 C 3.223074 4.147719 4.339193 4.682569 4.345034 16 H 4.121129 4.110428 3.158458 4.007003 4.756655 17 H 4.479339 4.365431 5.502124 6.890753 6.890756 18 H 2.922756 2.690767 4.392653 5.793483 5.793494 19 H 3.569660 4.900211 4.953192 4.756699 4.007004 20 O 3.644151 3.218038 3.583226 5.112010 5.605249 21 O 3.141225 4.010203 4.955119 5.605266 5.112023 22 H 3.236814 4.778140 4.206313 2.877473 1.765848 23 H 3.716060 4.152060 2.501106 1.765848 2.877465 11 12 13 14 15 11 H 0.000000 12 H 2.490109 0.000000 13 C 4.339173 4.147718 0.000000 14 C 4.559683 3.406227 2.289076 0.000000 15 C 3.475150 3.728674 1.345388 2.289076 0.000000 16 H 4.953159 4.900211 1.067155 3.259196 2.245369 17 H 5.502146 4.365448 2.993898 1.097332 2.993898 18 H 4.392683 2.690794 2.995175 1.097564 2.995175 19 H 3.158432 4.110404 2.245369 3.259196 1.067155 20 O 4.955118 4.010219 1.403965 1.458015 2.260840 21 O 3.583241 3.218032 2.260840 1.458015 1.403965 22 H 2.501111 4.152055 3.389032 4.836882 2.901620 23 H 4.206322 4.778150 2.901633 4.836893 3.389080 16 17 18 19 20 16 H 0.000000 17 H 3.899034 0.000000 18 H 3.896413 1.867598 0.000000 19 H 2.900920 3.899034 3.896413 0.000000 20 O 2.064255 2.081986 2.083565 3.321477 0.000000 21 O 3.321477 2.081986 2.083565 2.064255 2.334107 22 H 3.517061 5.761142 5.085061 2.399691 4.552128 23 H 2.399684 5.761153 5.085065 3.517133 3.924585 21 22 23 21 O 0.000000 22 H 3.924593 0.000000 23 H 4.552167 2.279094 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903643 0.8989318 0.8561886 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4778710373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.535682607623E-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 -0.001038763 -0.000000483 0.000521689 2 6 -0.001245996 0.000005638 0.000681102 3 6 -0.000929193 0.000000682 0.000446840 4 6 -0.000929181 -0.000000683 0.000446833 5 6 -0.001246018 -0.000005643 0.000681115 6 6 -0.001038778 0.000000477 0.000521700 7 1 -0.000091013 -0.000000769 0.000046926 8 1 -0.000129873 -0.000001648 0.000075824 9 1 -0.000076507 0.000001707 0.000000060 10 1 -0.000076505 -0.000001708 0.000000054 11 1 -0.000129877 0.000001648 0.000075826 12 1 -0.000091016 0.000000769 0.000046928 13 6 0.001635386 -0.000000668 -0.001001241 14 6 0.000392693 0.000000003 0.000108153 15 6 0.001635385 0.000000669 -0.001001239 16 1 0.000162152 -0.000001426 -0.000105972 17 1 0.000022316 0.000000002 0.000124469 18 1 -0.000070611 -0.000000001 -0.000052726 19 1 0.000162151 0.000001426 -0.000105971 20 8 0.001581812 -0.000013833 -0.000806975 21 8 0.001581816 0.000013838 -0.000806976 22 1 -0.000040189 0.000003954 0.000051791 23 1 -0.000040194 -0.000003953 0.000051789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635386 RMS 0.000575763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004988297 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21912 # 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 -0.726547 0.731006 1.481241 2 6 0 -1.404113 1.420992 0.551572 3 6 0 -2.233723 0.771602 -0.516344 4 6 0 -2.233714 -0.771606 -0.516350 5 6 0 -1.404108 -1.420996 0.551571 6 6 0 -0.726547 -0.731009 1.481241 7 1 0 -0.141344 1.226528 2.252743 8 1 0 -1.394610 2.509326 0.525116 9 1 0 -3.279366 1.132613 -0.409103 10 1 0 -3.279355 -1.132630 -0.409124 11 1 0 -1.394605 -2.509330 0.525115 12 1 0 -0.141344 -1.226530 2.252745 13 6 0 0.975172 0.672679 -1.281376 14 6 0 2.424736 0.000020 0.357601 15 6 0 0.975185 -0.672705 -1.281361 16 1 0 0.483903 1.450365 -1.822371 17 1 0 3.506544 0.000028 0.174060 18 1 0 2.103872 0.000028 1.407305 19 1 0 0.483932 -1.450413 -1.822339 20 8 0 1.848760 1.167048 -0.299830 21 8 0 1.848782 -1.167035 -0.299803 22 1 0 -1.895991 -1.139243 -1.506969 23 1 0 -1.896015 1.139249 -1.506964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.502713 1.500136 0.000000 4 C 2.918864 2.576080 1.543208 0.000000 5 C 2.440182 2.841988 2.576080 1.500136 0.000000 6 C 1.462015 2.440182 2.918863 2.502713 1.341439 7 H 1.087760 2.127530 3.500408 4.004801 3.390862 8 H 2.126712 1.088697 2.192815 3.543059 3.930423 9 H 3.201807 2.126649 1.111395 2.175072 3.310650 10 H 3.682858 3.310658 2.175072 1.111395 2.126649 11 H 3.443872 3.930423 3.543059 2.192815 1.088697 12 H 2.183948 3.390862 4.004801 3.500408 2.127530 13 C 3.245197 3.095265 3.300313 3.601135 3.661167 14 C 3.424543 4.088627 4.802120 4.802120 4.088638 15 C 3.535288 3.661184 3.601161 3.300312 3.095257 16 H 3.591173 3.033328 3.090618 3.745437 4.176710 17 H 4.490224 5.126032 5.832893 5.832894 5.126044 18 H 2.924221 3.880383 4.807336 4.807340 3.880402 19 H 4.139745 4.176737 3.745479 3.090629 3.033316 20 O 3.161416 3.372025 4.107301 4.524584 4.243113 21 O 3.661557 4.243118 4.524604 4.107314 3.372036 22 H 3.714138 3.321798 2.178698 1.109296 2.135163 23 H 3.234762 2.135163 1.109296 2.178698 3.321805 6 7 8 9 10 6 C 0.000000 7 H 2.183948 0.000000 8 H 3.443872 2.490169 0.000000 9 H 3.682848 4.115996 2.514042 0.000000 10 H 3.201813 4.743234 4.205818 2.265242 0.000000 11 H 2.126712 4.302557 5.018656 4.205810 2.514038 12 H 1.087760 2.453058 4.302558 4.743223 4.116002 13 C 3.535285 3.747447 3.500364 4.367320 4.703292 14 C 3.424551 3.417697 4.572973 5.865780 5.865783 15 C 3.245190 4.164567 4.359427 4.703318 4.367314 16 H 4.139739 4.128874 3.187618 4.032430 4.778205 17 H 4.490233 4.374050 5.517348 6.904447 6.904450 18 H 2.924235 2.694450 4.394793 5.793214 5.793225 19 H 3.591161 4.915616 4.971820 4.778249 4.032430 20 O 3.661562 3.237233 3.605786 5.129405 5.621212 21 O 3.161416 4.025573 4.971490 5.621230 5.129417 22 H 3.234757 4.776096 4.206282 2.877562 1.766070 23 H 3.714147 4.149927 2.501574 1.766070 2.877553 11 12 13 14 15 11 H 0.000000 12 H 2.490169 0.000000 13 C 4.359407 4.164567 0.000000 14 C 4.572992 3.417713 2.289094 0.000000 15 C 3.500350 3.747434 1.345384 2.289094 0.000000 16 H 4.971788 4.915616 1.067153 3.259235 2.245323 17 H 5.517370 4.374067 2.996431 1.097267 2.996431 18 H 4.394824 2.694478 2.992562 1.097648 2.992562 19 H 3.187592 4.128850 2.245323 3.259235 1.067153 20 O 4.971489 4.025589 1.403920 1.458053 2.260803 21 O 3.605801 3.237227 2.260803 1.458053 1.403920 22 H 2.501578 4.149922 3.402577 4.841820 2.917569 23 H 4.206291 4.776106 2.917583 4.841832 3.402626 16 17 18 19 20 16 H 0.000000 17 H 3.901996 0.000000 18 H 3.893403 1.867721 0.000000 19 H 2.900778 3.901996 3.893403 0.000000 20 O 2.064276 2.082008 2.083585 3.321429 0.000000 21 O 3.321429 2.082008 2.083585 2.064276 2.334083 22 H 3.531210 5.771584 5.078369 2.420810 4.560627 23 H 2.420803 5.771595 5.078374 3.531282 3.934626 21 22 23 21 O 0.000000 22 H 3.934634 0.000000 23 H 4.560667 2.278491 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866615 0.8909266 0.8497592 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9463253727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.539089710832E-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 -0.000966519 -0.000000888 0.000489621 2 6 -0.001098612 0.000003917 0.000590489 3 6 -0.000842886 0.000000463 0.000402348 4 6 -0.000842871 -0.000000464 0.000402338 5 6 -0.001098631 -0.000003921 0.000590501 6 6 -0.000966533 0.000000884 0.000489630 7 1 -0.000085677 -0.000000710 0.000044672 8 1 -0.000110660 -0.000001081 0.000063159 9 1 -0.000069522 0.000001390 0.000004068 10 1 -0.000069520 -0.000001392 0.000004063 11 1 -0.000110663 0.000001081 0.000063161 12 1 -0.000085680 0.000000709 0.000044675 13 6 0.001464780 -0.000000551 -0.000884588 14 6 0.000379050 0.000000003 0.000069696 15 6 0.001464779 0.000000552 -0.000884587 16 1 0.000145124 -0.000001378 -0.000093424 17 1 0.000019108 0.000000001 0.000106337 18 1 -0.000057114 -0.000000001 -0.000051295 19 1 0.000145123 0.000001378 -0.000093423 20 8 0.001434172 -0.000013479 -0.000723826 21 8 0.001434175 0.000013484 -0.000723826 22 1 -0.000040708 0.000003077 0.000045107 23 1 -0.000040714 -0.000003074 0.000045105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464780 RMS 0.000518020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005241643 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.47699 # 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 -0.735470 0.731001 1.485754 2 6 0 -1.414013 1.421004 0.556873 3 6 0 -2.241401 0.771591 -0.512674 4 6 0 -2.241393 -0.771596 -0.512680 5 6 0 -1.414009 -1.421008 0.556871 6 6 0 -0.735469 -0.731004 1.485754 7 1 0 -0.150822 1.226452 2.257722 8 1 0 -1.406330 2.509395 0.531732 9 1 0 -3.287219 1.132826 -0.408456 10 1 0 -3.287208 -1.132843 -0.408478 11 1 0 -1.406325 -2.509398 0.531731 12 1 0 -0.150823 -1.226454 2.257724 13 6 0 0.988440 0.672678 -1.289401 14 6 0 2.428312 0.000020 0.358107 15 6 0 0.988453 -0.672704 -1.289385 16 1 0 0.499351 1.450295 -1.832468 17 1 0 3.511754 0.000028 0.184872 18 1 0 2.097257 0.000028 1.404727 19 1 0 0.499379 -1.450342 -1.832435 20 8 0 1.858527 1.167034 -0.304801 21 8 0 1.858549 -1.167021 -0.304774 22 1 0 -1.900428 -1.138974 -1.502351 23 1 0 -1.900453 1.138981 -1.502347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.502637 1.500080 0.000000 4 C 2.918791 2.576043 1.543187 0.000000 5 C 2.440160 2.842013 2.576043 1.500080 0.000000 6 C 1.462004 2.440160 2.918790 2.502637 1.341397 7 H 1.087760 2.127532 3.500360 4.004724 3.390809 8 H 2.126710 1.088708 2.192736 3.543025 3.930491 9 H 3.203267 2.126925 1.111345 2.175188 3.311019 10 H 3.684209 3.311027 2.175187 1.111345 2.126926 11 H 3.443892 3.930491 3.543025 2.192736 1.088708 12 H 2.183891 3.390809 4.004724 3.500360 2.127532 13 C 3.267529 3.120977 3.323397 3.622298 3.682934 14 C 3.437359 4.101483 4.812463 4.812463 4.101494 15 C 3.555797 3.682951 3.622324 3.323395 3.120969 16 H 3.612860 3.061171 3.116764 3.767004 4.196935 17 H 4.501724 5.140110 5.846424 5.846424 5.140123 18 H 2.926641 3.881629 4.805798 4.805803 3.881648 19 H 4.158544 4.196962 3.767046 3.116774 3.061160 20 O 3.181985 3.393597 4.124197 4.539917 4.260274 21 O 3.679322 4.260278 4.539938 4.124210 3.393608 22 H 3.712507 3.321219 2.178528 1.109357 2.134606 23 H 3.233014 2.134607 1.109357 2.178528 3.321227 6 7 8 9 10 6 C 0.000000 7 H 2.183891 0.000000 8 H 3.443892 2.490237 0.000000 9 H 3.684199 4.117556 2.513293 0.000000 10 H 3.203273 4.744662 4.205663 2.265670 0.000000 11 H 2.126710 4.302547 5.018793 4.205653 2.513288 12 H 1.087760 2.452906 4.302547 4.744650 4.117561 13 C 3.555794 3.766519 3.524907 4.389654 4.724098 14 C 3.437367 3.429957 4.586020 5.876918 5.876921 15 C 3.267523 4.181712 4.379178 4.724124 4.389648 16 H 4.158538 4.147588 3.216015 4.057919 4.799831 17 H 4.501733 4.383525 5.532158 6.918187 6.918189 18 H 2.926655 2.699181 4.397062 5.793397 5.793408 19 H 3.612849 4.931265 4.990043 4.799876 4.057919 20 O 3.679327 3.256922 3.627810 5.146904 5.637267 21 O 3.181986 4.041370 4.987505 5.637285 5.146916 22 H 3.233008 4.774360 4.206213 2.877651 1.766283 23 H 3.712516 4.148129 2.501933 1.766283 2.877642 11 12 13 14 15 11 H 0.000000 12 H 2.490237 0.000000 13 C 4.379159 4.181712 0.000000 14 C 4.586040 3.429973 2.289100 0.000000 15 C 3.524893 3.766507 1.345382 2.289100 0.000000 16 H 4.990011 4.931266 1.067154 3.259265 2.245280 17 H 5.532181 4.383542 2.998841 1.097204 2.998841 18 H 4.397093 2.699208 2.990026 1.097730 2.990026 19 H 3.215990 4.147565 2.245280 3.259264 1.067154 20 O 4.987504 4.041387 1.403879 1.458089 2.260768 21 O 3.627826 3.256917 2.260768 1.458089 1.403879 22 H 2.501937 4.148125 3.416576 4.847329 2.934007 23 H 4.206222 4.774371 2.934022 4.847342 3.416626 16 17 18 19 20 16 H 0.000000 17 H 3.904805 0.000000 18 H 3.890502 1.867846 0.000000 19 H 2.900637 3.904805 3.890502 0.000000 20 O 2.064307 2.082028 2.083598 3.321387 0.000000 21 O 3.321387 2.082028 2.083598 2.064307 2.334055 22 H 3.545734 5.782366 5.072467 2.442331 4.569633 23 H 2.442326 5.782378 5.072472 3.545807 3.945229 21 22 23 21 O 0.000000 22 H 3.945236 0.000000 23 H 4.569674 2.277955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830561 0.8829616 0.8433178 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4155974145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.542147202642E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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 -0.000891850 -0.000001037 0.000454588 2 6 -0.000971680 0.000002801 0.000514792 3 6 -0.000760809 0.000000361 0.000360158 4 6 -0.000760791 -0.000000362 0.000360146 5 6 -0.000971699 -0.000002804 0.000514802 6 6 -0.000891863 0.000001033 0.000454598 7 1 -0.000079748 -0.000000649 0.000041885 8 1 -0.000095143 -0.000000718 0.000053207 9 1 -0.000062811 0.000001123 0.000006212 10 1 -0.000062808 -0.000001125 0.000006206 11 1 -0.000095146 0.000000718 0.000053209 12 1 -0.000079751 0.000000649 0.000041887 13 6 0.001310717 -0.000000437 -0.000781698 14 6 0.000365283 0.000000002 0.000036491 15 6 0.001310715 0.000000438 -0.000781696 16 1 0.000129823 -0.000001326 -0.000082346 17 1 0.000016865 0.000000001 0.000089524 18 1 -0.000044759 -0.000000001 -0.000048890 19 1 0.000129822 0.000001326 -0.000082345 20 8 0.001292450 -0.000012824 -0.000644789 21 8 0.001292453 0.000012828 -0.000644790 22 1 -0.000039633 0.000002421 0.000039424 23 1 -0.000039639 -0.000002419 0.000039423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310717 RMS 0.000464996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005427192 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73486 # 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 -0.744629 0.730995 1.490406 2 6 0 -1.423800 1.421011 0.562045 3 6 0 -2.249124 0.771582 -0.509016 4 6 0 -2.249115 -0.771587 -0.509022 5 6 0 -1.423796 -1.421014 0.562044 6 6 0 -0.744629 -0.730998 1.490407 7 1 0 -0.160623 1.226374 2.262905 8 1 0 -1.417627 2.509445 0.537994 9 1 0 -3.295097 1.133019 -0.407555 10 1 0 -3.295085 -1.133036 -0.407577 11 1 0 -1.417622 -2.509449 0.537993 12 1 0 -0.160624 -1.226376 2.262907 13 6 0 1.001685 0.672678 -1.297320 14 6 0 2.432157 0.000020 0.358349 15 6 0 1.001698 -0.672704 -1.297304 16 1 0 0.514761 1.450226 -1.842433 17 1 0 3.517067 0.000028 0.194963 18 1 0 2.091392 0.000028 1.401930 19 1 0 0.514789 -1.450273 -1.842401 20 8 0 1.868328 1.167018 -0.309732 21 8 0 1.868350 -1.167005 -0.309706 22 1 0 -1.905184 -1.138734 -1.497815 23 1 0 -1.905210 1.138741 -1.497810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.502567 1.500030 0.000000 4 C 2.918723 2.576007 1.543169 0.000000 5 C 2.440137 2.842025 2.576007 1.500030 0.000000 6 C 1.461992 2.440137 2.918723 2.502567 1.341361 7 H 1.087759 2.127539 3.500317 4.004651 3.390752 8 H 2.126712 1.088718 2.192666 3.542991 3.930538 9 H 3.204491 2.127161 1.111301 2.175292 3.311340 10 H 3.685346 3.311349 2.175292 1.111301 2.127162 11 H 3.443906 3.930538 3.542991 2.192666 1.088718 12 H 2.183832 3.390752 4.004651 3.500317 2.127539 13 C 3.290050 3.146461 3.346485 3.643490 3.704557 14 C 3.450775 4.114500 4.823072 4.823071 4.114511 15 C 3.576501 3.704573 3.643515 3.346484 3.146453 16 H 3.634718 3.088752 3.142868 3.788595 4.217053 17 H 4.513816 5.154231 5.860020 5.860021 5.154244 18 H 2.930044 3.883448 4.804902 4.804907 3.883467 19 H 4.177519 4.217079 3.788637 3.142878 3.088741 20 O 3.202836 3.415057 4.141195 4.555353 4.277381 21 O 3.697359 4.277385 4.555374 4.141208 3.415069 22 H 3.711097 3.320700 2.178377 1.109413 2.134112 23 H 3.231508 2.134113 1.109413 2.178377 3.320708 6 7 8 9 10 6 C 0.000000 7 H 2.183832 0.000000 8 H 3.443906 2.490311 0.000000 9 H 3.685336 4.118859 2.512669 0.000000 10 H 3.204498 4.745856 4.205547 2.266055 0.000000 11 H 2.126711 4.302528 5.018894 4.205537 2.512664 12 H 1.087759 2.452750 4.302528 4.745844 4.118865 13 C 3.576498 3.785861 3.548966 4.412021 4.744943 14 C 3.450783 3.442933 4.598948 5.888270 5.888273 15 C 3.290044 4.199117 4.398582 4.744969 4.412014 16 H 4.177514 4.166540 3.243840 4.083443 4.821513 17 H 4.513825 4.393826 5.546715 6.931974 6.931977 18 H 2.930058 2.704953 4.399633 5.794149 5.794159 19 H 3.634707 4.947137 5.007982 4.821557 4.083442 20 O 3.697365 3.276985 3.649417 5.164463 5.653376 21 O 3.202837 4.057502 5.003251 5.653394 5.164474 22 H 3.231502 4.772866 4.206120 2.877740 1.766487 23 H 3.711106 4.146594 2.502212 1.766487 2.877730 11 12 13 14 15 11 H 0.000000 12 H 2.490311 0.000000 13 C 4.398563 4.199117 0.000000 14 C 4.598968 3.442949 2.289095 0.000000 15 C 3.548952 3.785849 1.345382 2.289095 0.000000 16 H 5.007950 4.947137 1.067157 3.259287 2.245241 17 H 5.546738 4.393844 3.001085 1.097144 3.001085 18 H 4.399664 2.704982 2.987619 1.097807 2.987619 19 H 3.243816 4.166517 2.245241 3.259287 1.067157 20 O 5.003251 4.057519 1.403841 1.458123 2.260735 21 O 3.649433 3.276980 2.260735 1.458123 1.403841 22 H 2.502217 4.146589 3.430934 4.853311 2.950823 23 H 4.206129 4.772877 2.950839 4.853325 3.430984 16 17 18 19 20 16 H 0.000000 17 H 3.907416 0.000000 18 H 3.887767 1.867971 0.000000 19 H 2.900500 3.907416 3.887767 0.000000 20 O 2.064346 2.082048 2.083605 3.321349 0.000000 21 O 3.321349 2.082048 2.083605 2.064346 2.334023 22 H 3.560564 5.793366 5.067338 2.464157 4.579021 23 H 2.464152 5.793378 5.067345 3.560636 3.956250 21 22 23 21 O 0.000000 22 H 3.956256 0.000000 23 H 4.579062 2.277475 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795444 0.8750437 0.8368714 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8860118030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.544885585090E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-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 -0.000816749 -0.000001028 0.000418033 2 6 -0.000861273 0.000002065 0.000450820 3 6 -0.000683535 0.000000335 0.000320706 4 6 -0.000683515 -0.000000336 0.000320691 5 6 -0.000861290 -0.000002067 0.000450831 6 6 -0.000816764 0.000001025 0.000418044 7 1 -0.000073503 -0.000000588 0.000038772 8 1 -0.000082465 -0.000000499 0.000045317 9 1 -0.000056434 0.000000899 0.000007088 10 1 -0.000056431 -0.000000901 0.000007081 11 1 -0.000082468 0.000000499 0.000045319 12 1 -0.000073506 0.000000587 0.000038774 13 6 0.001171203 -0.000000327 -0.000690507 14 6 0.000350545 0.000000002 0.000008867 15 6 0.001171202 0.000000328 -0.000690506 16 1 0.000116043 -0.000001276 -0.000072529 17 1 0.000015331 0.000000001 0.000074336 18 1 -0.000033813 -0.000000001 -0.000045772 19 1 0.000116043 0.000001276 -0.000072529 20 8 0.001158217 -0.000011933 -0.000570984 21 8 0.001158218 0.000011936 -0.000570984 22 1 -0.000037524 0.000001935 0.000034567 23 1 -0.000037530 -0.000001932 0.000034566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171203 RMS 0.000416313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005542614 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99273 # 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 -0.753985 0.730989 1.495172 2 6 0 -1.433513 1.421013 0.567124 3 6 0 -2.256874 0.771574 -0.505378 4 6 0 -2.256865 -0.771579 -0.505385 5 6 0 -1.433510 -1.421016 0.567123 6 6 0 -0.753985 -0.730991 1.495172 7 1 0 -0.170687 1.226295 2.268251 8 1 0 -1.428621 2.509483 0.543993 9 1 0 -3.302988 1.133194 -0.406488 10 1 0 -3.302976 -1.133211 -0.406511 11 1 0 -1.428618 -2.509487 0.543992 12 1 0 -0.170689 -1.226297 2.268253 13 6 0 1.014915 0.672679 -1.305149 14 6 0 2.436279 0.000020 0.358327 15 6 0 1.014928 -0.672705 -1.305133 16 1 0 0.530148 1.450159 -1.852288 17 1 0 3.522498 0.000028 0.204284 18 1 0 2.086330 0.000028 1.398940 19 1 0 0.530176 -1.450207 -1.852255 20 8 0 1.878134 1.167001 -0.314607 21 8 0 1.878156 -1.166988 -0.314580 22 1 0 -1.910167 -1.138518 -1.493347 23 1 0 -1.910193 1.138524 -1.493342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341329 0.000000 3 C 2.502504 1.499985 0.000000 4 C 2.918661 2.575974 1.543152 0.000000 5 C 2.440114 2.842029 2.575973 1.499985 0.000000 6 C 1.461980 2.440114 2.918661 2.502504 1.341329 7 H 1.087757 2.127552 3.500281 4.004584 3.390695 8 H 2.126716 1.088728 2.192604 3.542958 3.930571 9 H 3.205541 2.127368 1.111262 2.175388 3.311624 10 H 3.686325 3.311633 2.175387 1.111261 2.127369 11 H 3.443916 3.930571 3.542958 2.192604 1.088728 12 H 2.183771 3.390695 4.004584 3.500281 2.127552 13 C 3.312733 3.171783 3.369572 3.664703 3.726090 14 C 3.464754 4.127724 4.833939 4.833939 4.127736 15 C 3.597377 3.726106 3.664729 3.369570 3.171775 16 H 3.656733 3.116147 3.168933 3.810211 4.237116 17 H 4.526478 5.168452 5.873674 5.873674 5.168465 18 H 2.934443 3.885925 4.804699 4.804703 3.885944 19 H 4.196660 4.237142 3.810254 3.168942 3.116136 20 O 3.223888 3.436419 4.158250 4.570854 4.294446 21 O 3.715600 4.294450 4.570875 4.158263 3.436431 22 H 3.709859 3.320231 2.178242 1.109465 2.133669 23 H 3.230189 2.133669 1.109465 2.178241 3.320240 6 7 8 9 10 6 C 0.000000 7 H 2.183771 0.000000 8 H 3.443916 2.490389 0.000000 9 H 3.686315 4.119976 2.512138 0.000000 10 H 3.205548 4.746878 4.205459 2.266405 0.000000 11 H 2.126716 4.302502 5.018971 4.205449 2.512133 12 H 1.087757 2.452592 4.302502 4.746866 4.119982 13 C 3.597373 3.805434 3.572680 4.434405 4.765813 14 C 3.464762 3.456564 4.611869 5.899848 5.899850 15 C 3.312727 4.216747 4.417751 4.765840 4.434398 16 H 4.196654 4.185705 3.271255 4.108982 4.843234 17 H 4.526488 4.404919 5.561147 6.945816 6.945819 18 H 2.934457 2.711744 4.402634 5.795548 5.795559 19 H 3.656722 4.963209 5.025738 4.843279 4.108980 20 O 3.715605 3.297323 3.670706 5.182046 5.669508 21 O 3.223889 4.073890 5.018801 5.669527 5.182057 22 H 3.230183 4.771556 4.206013 2.877826 1.766680 23 H 3.709869 4.145258 2.502434 1.766680 2.877817 11 12 13 14 15 11 H 0.000000 12 H 2.490389 0.000000 13 C 4.417732 4.216749 0.000000 14 C 4.611889 3.456581 2.289082 0.000000 15 C 3.572667 3.805423 1.345384 2.289082 0.000000 16 H 5.025706 4.963210 1.067162 3.259303 2.245204 17 H 5.561171 4.404938 3.003135 1.097088 3.003135 18 H 4.402665 2.711773 2.985379 1.097880 2.985379 19 H 3.271231 4.185683 2.245204 3.259303 1.067162 20 O 5.018801 4.073907 1.403807 1.458154 2.260705 21 O 3.670722 3.297319 2.260705 1.458154 1.403807 22 H 2.502438 4.145253 3.445570 4.859686 2.967926 23 H 4.206024 4.771567 2.967943 4.859701 3.445621 16 17 18 19 20 16 H 0.000000 17 H 3.909799 0.000000 18 H 3.885237 1.868096 0.000000 19 H 2.900366 3.909798 3.885237 0.000000 20 O 2.064390 2.082068 2.083607 3.321314 0.000000 21 O 3.321314 2.082068 2.083606 2.064390 2.333989 22 H 3.575643 5.804488 5.062963 2.486210 4.588689 23 H 2.486207 5.804502 5.062970 3.575717 3.967574 21 22 23 21 O 0.000000 22 H 3.967580 0.000000 23 H 4.588731 2.277042 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761230 0.8671783 0.8304263 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3578500488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.547332424630E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.48D-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 -0.000742842 -0.000000941 0.000381176 2 6 -0.000764129 0.000001568 0.000395960 3 6 -0.000611456 0.000000357 0.000284273 4 6 -0.000611434 -0.000000357 0.000284256 5 6 -0.000764145 -0.000001570 0.000395969 6 6 -0.000742857 0.000000938 0.000381187 7 1 -0.000067168 -0.000000525 0.000035502 8 1 -0.000071924 -0.000000373 0.000038948 9 1 -0.000050441 0.000000711 0.000007172 10 1 -0.000050438 -0.000000713 0.000007164 11 1 -0.000071927 0.000000373 0.000038950 12 1 -0.000067171 0.000000525 0.000035504 13 6 0.001044569 -0.000000225 -0.000609335 14 6 0.000334260 0.000000001 -0.000013138 15 6 0.001044569 0.000000226 -0.000609334 16 1 0.000103597 -0.000001232 -0.000063794 17 1 0.000014248 0.000000001 0.000060951 18 1 -0.000024424 -0.000000001 -0.000042209 19 1 0.000103596 0.000001232 -0.000063793 20 8 0.001032591 -0.000010891 -0.000503088 21 8 0.001032593 0.000010894 -0.000503088 22 1 -0.000034830 0.000001571 0.000030383 23 1 -0.000034837 -0.000001568 0.000030383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044569 RMS 0.000371658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005598202 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25060 # 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 -0.763504 0.730982 1.500028 2 6 0 -1.443182 1.421012 0.572134 3 6 0 -2.264640 0.771567 -0.501767 4 6 0 -2.264631 -0.771571 -0.501773 5 6 0 -1.443179 -1.421016 0.572133 6 6 0 -0.763503 -0.730985 1.500029 7 1 0 -0.180966 1.226214 2.273725 8 1 0 -1.439405 2.509513 0.549800 9 1 0 -3.310886 1.133354 -0.405321 10 1 0 -3.310873 -1.133372 -0.405345 11 1 0 -1.439401 -2.509517 0.549800 12 1 0 -0.180968 -1.226217 2.273728 13 6 0 1.028137 0.672681 -1.312900 14 6 0 2.440678 0.000020 0.358046 15 6 0 1.028150 -0.672706 -1.312885 16 1 0 0.545525 1.450095 -1.862048 17 1 0 3.528059 0.000029 0.212814 18 1 0 2.082092 0.000028 1.395787 19 1 0 0.545554 -1.450142 -1.862016 20 8 0 1.887924 1.166984 -0.319415 21 8 0 1.887946 -1.166971 -0.319388 22 1 0 -1.915306 -1.138320 -1.488936 23 1 0 -1.915334 1.138328 -1.488932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.502447 1.499945 0.000000 4 C 2.918606 2.575942 1.543138 0.000000 5 C 2.440091 2.842028 2.575942 1.499945 0.000000 6 C 1.461968 2.440091 2.918606 2.502447 1.341302 7 H 1.087755 2.127568 3.500251 4.004522 3.390638 8 H 2.126722 1.088737 2.192547 3.542925 3.930594 9 H 3.206465 2.127553 1.111226 2.175476 3.311880 10 H 3.687189 3.311890 2.175475 1.111225 2.127554 11 H 3.443923 3.930594 3.542925 2.192547 1.088737 12 H 2.183709 3.390638 4.004522 3.500251 2.127568 13 C 3.335557 3.196994 3.392653 3.685934 3.747575 14 C 3.479254 4.141187 4.845057 4.845057 4.141198 15 C 3.618403 3.747591 3.685960 3.392650 3.196987 16 H 3.678891 3.143414 3.194964 3.831857 4.257166 17 H 4.539683 5.182813 5.887381 5.887381 5.182826 18 H 2.939826 3.889108 4.805212 4.805216 3.889127 19 H 4.215955 4.257192 3.831900 3.194973 3.143404 20 O 3.245079 3.457695 4.175331 4.586389 4.311479 21 O 3.733991 4.311483 4.586410 4.175344 3.457708 22 H 3.708753 3.319803 2.178120 1.109515 2.133267 23 H 3.229013 2.133268 1.109515 2.178119 3.319813 6 7 8 9 10 6 C 0.000000 7 H 2.183709 0.000000 8 H 3.443923 2.490470 0.000000 9 H 3.687177 4.120960 2.511675 0.000000 10 H 3.206472 4.747777 4.205391 2.266726 0.000000 11 H 2.126722 4.302472 5.019030 4.205380 2.511670 12 H 1.087755 2.452431 4.302472 4.747764 4.120966 13 C 3.618400 3.825207 3.596160 4.456796 4.786699 14 C 3.479263 3.470792 4.624864 5.911655 5.911657 15 C 3.335551 4.234575 4.436771 4.786727 4.456788 16 H 4.215950 4.205060 3.298383 4.134524 4.864987 17 H 4.539693 4.416758 5.575551 6.959719 6.959721 18 H 2.939840 2.719511 4.406149 5.797640 5.797650 19 H 3.678880 4.979464 5.043390 4.865032 4.134521 20 O 3.733996 3.317858 3.691752 5.199628 5.685641 21 O 3.245080 4.090473 5.034211 5.685660 5.199638 22 H 3.229007 4.770386 4.205903 2.877911 1.766862 23 H 3.708764 4.144073 2.502616 1.766862 2.877900 11 12 13 14 15 11 H 0.000000 12 H 2.490470 0.000000 13 C 4.436753 4.234577 0.000000 14 C 4.624885 3.470810 2.289063 0.000000 15 C 3.596147 3.825196 1.345387 2.289063 0.000000 16 H 5.043359 4.979466 1.067169 3.259316 2.245171 17 H 5.575575 4.416777 3.004975 1.097036 3.004975 18 H 4.406180 2.719540 2.983332 1.097948 2.983332 19 H 3.298360 4.205038 2.245171 3.259316 1.067169 20 O 5.034212 4.090490 1.403774 1.458183 2.260676 21 O 3.691769 3.317855 2.260676 1.458183 1.403774 22 H 2.502621 4.144067 3.460429 4.866391 2.985251 23 H 4.205914 4.770398 2.985269 4.866407 3.460481 16 17 18 19 20 16 H 0.000000 17 H 3.911937 0.000000 18 H 3.882940 1.868219 0.000000 19 H 2.900237 3.911937 3.882940 0.000000 20 O 2.064438 2.082090 2.083604 3.321284 0.000000 21 O 3.321284 2.082090 2.083604 2.064438 2.333955 22 H 3.590933 5.815670 5.059314 2.508436 4.598561 23 H 2.508434 5.815685 5.059322 3.591008 3.979115 21 22 23 21 O 0.000000 22 H 3.979119 0.000000 23 H 4.598605 2.276648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727887 0.8593704 0.8239881 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8313746044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.549512892820E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-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 -0.000671357 -0.000000819 0.000344959 2 6 -0.000677677 0.000001223 0.000348179 3 6 -0.000544776 0.000000402 0.000250989 4 6 -0.000544750 -0.000000402 0.000250969 5 6 -0.000677693 -0.000001224 0.000348188 6 6 -0.000671372 0.000000817 0.000344970 7 1 -0.000060916 -0.000000465 0.000032208 8 1 -0.000062971 -0.000000300 0.000033688 9 1 -0.000044865 0.000000554 0.000006818 10 1 -0.000044861 -0.000000556 0.000006811 11 1 -0.000062974 0.000000301 0.000033690 12 1 -0.000060919 0.000000465 0.000032210 13 6 0.000929432 -0.000000130 -0.000536811 14 6 0.000316162 0.000000001 -0.000029762 15 6 0.000929432 0.000000131 -0.000536811 16 1 0.000092323 -0.000001193 -0.000055989 17 1 0.000013396 0.000000001 0.000049428 18 1 -0.000016625 -0.000000001 -0.000038444 19 1 0.000092324 0.000001193 -0.000055989 20 8 0.000916233 -0.000009796 -0.000441395 21 8 0.000916234 0.000009798 -0.000441395 22 1 -0.000031887 0.000001296 0.000026745 23 1 -0.000031894 -0.000001293 0.000026744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929432 RMS 0.000330757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005612125 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.50848 # 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 -0.773157 0.730976 1.504957 2 6 0 -1.452827 1.421009 0.577093 3 6 0 -2.272415 0.771560 -0.498183 4 6 0 -2.272405 -0.771565 -0.498190 5 6 0 -1.452824 -1.421013 0.577092 6 6 0 -0.773157 -0.730979 1.504957 7 1 0 -0.191419 1.226134 2.279299 8 1 0 -1.450040 2.509536 0.555466 9 1 0 -3.318786 1.133502 -0.404096 10 1 0 -3.318774 -1.133521 -0.404122 11 1 0 -1.450038 -2.509540 0.555467 12 1 0 -0.191422 -1.226136 2.279302 13 6 0 1.041355 0.672683 -1.320583 14 6 0 2.445347 0.000020 0.357520 15 6 0 1.041368 -0.672709 -1.320568 16 1 0 0.560902 1.450034 -1.871727 17 1 0 3.533755 0.000029 0.220568 18 1 0 2.078667 0.000028 1.392495 19 1 0 0.560930 -1.450081 -1.871695 20 8 0 1.897684 1.166968 -0.324151 21 8 0 1.897707 -1.166954 -0.324124 22 1 0 -1.920558 -1.138140 -1.484575 23 1 0 -1.920587 1.138147 -1.484570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.502397 1.499909 0.000000 4 C 2.918556 2.575913 1.543125 0.000000 5 C 2.440069 2.842023 2.575912 1.499910 0.000000 6 C 1.461955 2.440069 2.918556 2.502397 1.341278 7 H 1.087753 2.127588 3.500227 4.004466 3.390581 8 H 2.126730 1.088745 2.192496 3.542894 3.930610 9 H 3.207294 2.127721 1.111192 2.175557 3.312114 10 H 3.687966 3.312124 2.175557 1.111192 2.127722 11 H 3.443929 3.930610 3.542894 2.192496 1.088745 12 H 2.183647 3.390581 4.004466 3.500227 2.127588 13 C 3.358501 3.222129 3.415727 3.707181 3.769041 14 C 3.494234 4.154899 4.856416 4.856415 4.154910 15 C 3.639564 3.769056 3.707207 3.415724 3.222122 16 H 3.701183 3.170595 3.220968 3.853535 4.277233 17 H 4.553398 5.197335 5.901141 5.901141 5.197349 18 H 2.946156 3.893009 4.806438 4.806441 3.893029 19 H 4.235395 4.277259 3.853578 3.220976 3.170585 20 O 3.266361 3.478894 4.192417 4.601939 4.328486 21 O 3.752491 4.328490 4.601961 4.192429 3.478907 22 H 3.707751 3.319411 2.178009 1.109562 2.132900 23 H 3.227949 2.132901 1.109562 2.178009 3.319421 6 7 8 9 10 6 C 0.000000 7 H 2.183647 0.000000 8 H 3.443929 2.490552 0.000000 9 H 3.687954 4.121846 2.511263 0.000000 10 H 3.207302 4.748585 4.205335 2.267023 0.000000 11 H 2.126730 4.302439 5.019076 4.205323 2.511257 12 H 1.087753 2.452270 4.302439 4.748571 4.121853 13 C 3.639561 3.845152 3.619481 4.479189 4.807598 14 C 3.494244 3.485559 4.637984 5.923687 5.923689 15 C 3.358496 4.252577 4.455705 4.807626 4.479181 16 H 4.235390 4.224587 3.325312 4.160062 4.886768 17 H 4.553407 4.429292 5.589991 6.973685 6.973687 18 H 2.946171 2.728196 4.410219 5.800432 5.800443 19 H 3.701172 4.995889 5.060996 4.886814 4.160058 20 O 3.752497 3.338533 3.712610 5.217190 5.701761 21 O 3.266363 4.107205 5.049522 5.701780 5.217201 22 H 3.227942 4.769324 4.205793 2.877991 1.767034 23 H 3.707763 4.143003 2.502773 1.767034 2.877981 11 12 13 14 15 11 H 0.000000 12 H 2.490552 0.000000 13 C 4.455687 4.252580 0.000000 14 C 4.638005 3.485578 2.289039 0.000000 15 C 3.619470 3.845143 1.345392 2.289039 0.000000 16 H 5.060966 4.995891 1.067178 3.259328 2.245141 17 H 5.590016 4.429312 3.006604 1.096991 3.006604 18 H 4.410250 2.728225 2.981489 1.098010 2.981489 19 H 3.325290 4.224566 2.245141 3.259328 1.067178 20 O 5.049523 4.107223 1.403743 1.458210 2.260649 21 O 3.712628 3.338531 2.260649 1.458210 1.403744 22 H 2.502778 4.142997 3.475471 4.873381 3.002754 23 H 4.205804 4.769338 3.002774 4.873398 3.475525 16 17 18 19 20 16 H 0.000000 17 H 3.913830 0.000000 18 H 3.880886 1.868340 0.000000 19 H 2.900115 3.913830 3.880886 0.000000 20 O 2.064487 2.082112 2.083597 3.321257 0.000000 21 O 3.321257 2.082112 2.083597 2.064487 2.333923 22 H 3.606407 5.826874 5.056358 2.530801 4.608587 23 H 2.530801 5.826891 5.056368 3.606483 3.990814 21 22 23 21 O 0.000000 22 H 3.990817 0.000000 23 H 4.608633 2.276287 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695390 0.8516240 0.8175622 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3068393255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.551450114644E-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=1.99D-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 -0.000603137 -0.000000682 0.000310046 2 6 -0.000600006 0.000000974 0.000305986 3 6 -0.000483513 0.000000453 0.000220850 4 6 -0.000483485 -0.000000454 0.000220829 5 6 -0.000600022 -0.000000975 0.000305996 6 6 -0.000603153 0.000000680 0.000310058 7 1 -0.000054869 -0.000000402 0.000028982 8 1 -0.000055208 -0.000000261 0.000029230 9 1 -0.000039720 0.000000419 0.000006273 10 1 -0.000039715 -0.000000422 0.000006264 11 1 -0.000055212 0.000000261 0.000029232 12 1 -0.000054873 0.000000402 0.000028984 13 6 0.000824652 -0.000000051 -0.000471841 14 6 0.000296242 0.000000001 -0.000041462 15 6 0.000824651 0.000000052 -0.000471840 16 1 0.000082091 -0.000001161 -0.000048997 17 1 0.000012602 0.000000000 0.000039720 18 1 -0.000010358 -0.000000001 -0.000034677 19 1 0.000082091 0.000001161 -0.000048997 20 8 0.000809395 -0.000008728 -0.000385868 21 8 0.000809397 0.000008730 -0.000385869 22 1 -0.000028921 0.000001086 0.000023550 23 1 -0.000028930 -0.000001082 0.000023549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824652 RMS 0.000293359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005608579 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76635 # 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 -0.782924 0.730970 1.509943 2 6 0 -1.462458 1.421006 0.582012 3 6 0 -2.280196 0.771554 -0.494627 4 6 0 -2.280186 -0.771559 -0.494634 5 6 0 -1.462455 -1.421010 0.582011 6 6 0 -0.782924 -0.730973 1.509943 7 1 0 -0.202016 1.226053 2.284952 8 1 0 -1.460568 2.509555 0.561023 9 1 0 -3.326689 1.133640 -0.402834 10 1 0 -3.326675 -1.133659 -0.402862 11 1 0 -1.460566 -2.509559 0.561023 12 1 0 -0.202019 -1.226056 2.284955 13 6 0 1.054574 0.672686 -1.328208 14 6 0 2.450268 0.000020 0.356769 15 6 0 1.054587 -0.672711 -1.328192 16 1 0 0.576285 1.449976 -1.881334 17 1 0 3.539584 0.000029 0.227584 18 1 0 2.076018 0.000028 1.389091 19 1 0 0.576313 -1.450023 -1.881302 20 8 0 1.907407 1.166953 -0.328814 21 8 0 1.907430 -1.166939 -0.328787 22 1 0 -1.925897 -1.137973 -1.480255 23 1 0 -1.925928 1.137982 -1.480250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341258 0.000000 3 C 2.502353 1.499878 0.000000 4 C 2.918512 2.575886 1.543114 0.000000 5 C 2.440049 2.842016 2.575885 1.499878 0.000000 6 C 1.461943 2.440049 2.918512 2.502353 1.341258 7 H 1.087750 2.127610 3.500208 4.004415 3.390525 8 H 2.126738 1.088753 2.192448 3.542865 3.930621 9 H 3.208052 2.127876 1.111161 2.175633 3.312329 10 H 3.688677 3.312340 2.175633 1.111161 2.127877 11 H 3.443933 3.930621 3.542865 2.192448 1.088753 12 H 2.183585 3.390525 4.004415 3.500208 2.127610 13 C 3.381552 3.247210 3.438797 3.728446 3.790506 14 C 3.509648 4.168856 4.868000 4.867999 4.168868 15 C 3.660844 3.790521 3.728473 3.438794 3.247204 16 H 3.723597 3.197716 3.246952 3.875252 4.297335 17 H 4.567581 5.212027 5.914954 5.914953 5.212041 18 H 2.953376 3.897611 4.808352 4.808355 3.897630 19 H 4.254973 4.297361 3.875296 3.246960 3.197707 20 O 3.287702 3.500020 4.209496 4.617495 4.345472 21 O 3.771073 4.345476 4.617518 4.209508 3.500033 22 H 3.706834 3.319050 2.177909 1.109607 2.132564 23 H 3.226975 2.132565 1.109607 2.177909 3.319061 6 7 8 9 10 6 C 0.000000 7 H 2.183585 0.000000 8 H 3.443933 2.490635 0.000000 9 H 3.688664 4.122659 2.510890 0.000000 10 H 3.208060 4.749324 4.205287 2.267299 0.000000 11 H 2.126738 4.302404 5.019114 4.205274 2.510884 12 H 1.087750 2.452109 4.302404 4.749309 4.122666 13 C 3.660841 3.865249 3.642694 4.501584 4.828508 14 C 3.509657 3.500808 4.651250 5.935935 5.935936 15 C 3.381546 4.270734 4.474590 4.828537 4.501574 16 H 4.254968 4.244271 3.352102 4.185598 4.908579 17 H 4.567591 4.442462 5.604501 6.987718 6.987720 18 H 2.953391 2.737726 4.414846 5.803905 5.803916 19 H 3.723587 5.012469 5.078591 4.908625 4.185593 20 O 3.771079 3.359305 3.733316 5.234725 5.717860 21 O 3.287704 4.124052 5.064759 5.717879 5.234735 22 H 3.226968 4.768351 4.205687 2.878069 1.767194 23 H 3.706846 4.142025 2.502911 1.767194 2.878057 11 12 13 14 15 11 H 0.000000 12 H 2.490635 0.000000 13 C 4.474573 4.270737 0.000000 14 C 4.651272 3.500827 2.289014 0.000000 15 C 3.642683 3.865241 1.345397 2.289014 0.000000 16 H 5.078561 5.012471 1.067188 3.259339 2.245114 17 H 5.604527 4.442483 3.008028 1.096950 3.008028 18 H 4.414878 2.737756 2.979854 1.098068 2.979854 19 H 3.352081 4.244250 2.245114 3.259339 1.067188 20 O 5.064760 4.124071 1.403714 1.458236 2.260624 21 O 3.733335 3.359304 2.260624 1.458236 1.403714 22 H 2.502917 4.142019 3.490675 4.880625 3.020410 23 H 4.205700 4.768365 3.020432 4.880644 3.490731 16 17 18 19 20 16 H 0.000000 17 H 3.915486 0.000000 18 H 3.879076 1.868455 0.000000 19 H 2.899998 3.915485 3.879076 0.000000 20 O 2.064536 2.082137 2.083588 3.321233 0.000000 21 O 3.321233 2.082137 2.083588 2.064536 2.333892 22 H 3.622051 5.838086 5.054059 2.553286 4.618736 23 H 2.553288 5.838104 5.054071 3.622129 4.002637 21 22 23 21 O 0.000000 22 H 4.002638 0.000000 23 H 4.618783 2.275955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663716 0.8439431 0.8111533 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7844908631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.553165402849E-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 -0.000538710 -0.000000548 0.000276861 2 6 -0.000529736 0.000000788 0.000268338 3 6 -0.000427548 0.000000499 0.000193745 4 6 -0.000427517 -0.000000500 0.000193722 5 6 -0.000529754 -0.000000788 0.000268348 6 6 -0.000538728 0.000000546 0.000276873 7 1 -0.000049103 -0.000000343 0.000025883 8 1 -0.000048362 -0.000000236 0.000025372 9 1 -0.000035010 0.000000306 0.000005680 10 1 -0.000035005 -0.000000309 0.000005670 11 1 -0.000048366 0.000000237 0.000025374 12 1 -0.000049107 0.000000343 0.000025886 13 6 0.000729293 0.000000015 -0.000413540 14 6 0.000274736 0.000000000 -0.000048856 15 6 0.000729295 -0.000000016 -0.000413541 16 1 0.000072794 -0.000001135 -0.000042721 17 1 0.000011749 0.000000001 0.000031700 18 1 -0.000005491 -0.000000001 -0.000031056 19 1 0.000072794 0.000001136 -0.000042722 20 8 0.000711964 -0.000007749 -0.000336228 21 8 0.000711965 0.000007750 -0.000336228 22 1 -0.000026072 0.000000919 0.000020720 23 1 -0.000026082 -0.000000915 0.000020719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729295 RMS 0.000259223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005613569 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.02423 # 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 -0.792784 0.730964 1.514973 2 6 0 -1.472081 1.421001 0.586896 3 6 0 -2.287985 0.771549 -0.491093 4 6 0 -2.287974 -0.771554 -0.491101 5 6 0 -1.472078 -1.421005 0.586895 6 6 0 -0.792784 -0.730967 1.514974 7 1 0 -0.212728 1.225974 2.290663 8 1 0 -1.471011 2.509570 0.566487 9 1 0 -3.334594 1.133768 -0.401541 10 1 0 -3.334580 -1.133788 -0.401571 11 1 0 -1.471010 -2.509574 0.566489 12 1 0 -0.212733 -1.225976 2.290668 13 6 0 1.067796 0.672688 -1.335779 14 6 0 2.455421 0.000020 0.355813 15 6 0 1.067809 -0.672714 -1.335764 16 1 0 0.591679 1.449921 -1.890878 17 1 0 3.545542 0.000029 0.233920 18 1 0 2.074087 0.000028 1.385595 19 1 0 0.591708 -1.449968 -1.890846 20 8 0 1.917089 1.166939 -0.333408 21 8 0 1.917112 -1.166925 -0.333381 22 1 0 -1.931315 -1.137820 -1.475971 23 1 0 -1.931348 1.137829 -1.475966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.502314 1.499849 0.000000 4 C 2.918473 2.575861 1.543104 0.000000 5 C 2.440029 2.842007 2.575861 1.499849 0.000000 6 C 1.461932 2.440029 2.918473 2.502314 1.341239 7 H 1.087747 2.127635 3.500194 4.004369 3.390470 8 H 2.126748 1.088760 2.192405 3.542837 3.930628 9 H 3.208750 2.128020 1.111132 2.175704 3.312528 10 H 3.689332 3.312540 2.175704 1.111131 2.128021 11 H 3.443937 3.930628 3.542837 2.192404 1.088760 12 H 2.183524 3.390470 4.004369 3.500194 2.127635 13 C 3.404694 3.272251 3.461868 3.749735 3.811980 14 C 3.525445 4.183044 4.879796 4.879793 4.183056 15 C 3.682230 3.811995 3.749762 3.461864 3.272245 16 H 3.746126 3.224795 3.272927 3.897015 4.317484 17 H 4.582187 5.226882 5.928821 5.928820 5.226896 18 H 2.961411 3.902869 4.810911 4.810914 3.902889 19 H 4.274679 4.317510 3.897060 3.272934 3.224787 20 O 3.309078 3.521076 4.226564 4.633053 4.362438 21 O 3.789714 4.362442 4.633076 4.226575 3.521090 22 H 3.705988 3.318717 2.177817 1.109651 2.132254 23 H 3.226079 2.132255 1.109651 2.177817 3.318729 6 7 8 9 10 6 C 0.000000 7 H 2.183524 0.000000 8 H 3.443937 2.490718 0.000000 9 H 3.689318 4.123411 2.510548 0.000000 10 H 3.208759 4.750006 4.205245 2.267556 0.000000 11 H 2.126747 4.302367 5.019144 4.205231 2.510542 12 H 1.087747 2.451949 4.302367 4.749990 4.123419 13 C 3.682228 3.885480 3.665828 4.523985 4.849435 14 C 3.525455 3.516480 4.664664 5.948382 5.948383 15 C 3.404689 4.289028 4.493451 4.849464 4.523973 16 H 4.274674 4.264096 3.378786 4.211140 4.930425 17 H 4.582198 4.456202 5.619093 7.001818 7.001819 18 H 2.961426 2.748020 4.420006 5.808016 5.808027 19 H 3.746116 5.029195 5.096198 4.930473 4.211133 20 O 3.789720 3.380142 3.753891 5.252230 5.733936 21 O 3.309080 4.140989 5.079937 5.733956 5.252239 22 H 3.226071 4.767451 4.205587 2.878142 1.767343 23 H 3.706002 4.141126 2.503038 1.767343 2.878129 11 12 13 14 15 11 H 0.000000 12 H 2.490718 0.000000 13 C 4.493434 4.289032 0.000000 14 C 4.664687 3.516500 2.288988 0.000000 15 C 3.665818 3.885472 1.345402 2.288988 0.000000 16 H 5.096169 5.029198 1.067199 3.259351 2.245090 17 H 5.619119 4.456224 3.009260 1.096915 3.009260 18 H 4.420039 2.748051 2.978417 1.098119 2.978417 19 H 3.378766 4.264077 2.245090 3.259351 1.067199 20 O 5.079938 4.141009 1.403684 1.458261 2.260601 21 O 3.753910 3.380141 2.260601 1.458261 1.403684 22 H 2.503044 4.141118 3.506032 4.888104 3.038211 23 H 4.205601 4.767467 3.038236 4.888126 3.506091 16 17 18 19 20 16 H 0.000000 17 H 3.916920 0.000000 18 H 3.877499 1.868566 0.000000 19 H 2.899889 3.916920 3.877499 0.000000 20 O 2.064584 2.082162 2.083578 3.321212 0.000000 21 O 3.321212 2.082162 2.083578 2.064584 2.333864 22 H 3.637863 5.849307 5.052375 2.575888 4.628993 23 H 2.575892 5.849327 5.052389 3.637944 4.014569 21 22 23 21 O 0.000000 22 H 4.014567 0.000000 23 H 4.629043 2.275649 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632845 0.8363308 0.8047659 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2645642404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.554678433259E-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=3.97D-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 -0.000478338 -0.000000424 0.000245634 2 6 -0.000465927 0.000000642 0.000234532 3 6 -0.000376650 0.000000535 0.000169485 4 6 -0.000376614 -0.000000536 0.000169458 5 6 -0.000465943 -0.000000642 0.000234542 6 6 -0.000478358 0.000000423 0.000245649 7 1 -0.000043664 -0.000000287 0.000022947 8 1 -0.000042254 -0.000000219 0.000021980 9 1 -0.000030724 0.000000212 0.000005121 10 1 -0.000030718 -0.000000216 0.000005110 11 1 -0.000042257 0.000000219 0.000021982 12 1 -0.000043668 0.000000287 0.000022949 13 6 0.000642589 0.000000068 -0.000361202 14 6 0.000252032 0.000000001 -0.000052641 15 6 0.000642587 -0.000000069 -0.000361200 16 1 0.000064348 -0.000001116 -0.000037087 17 1 0.000010775 0.000000000 0.000025181 18 1 -0.000001848 0.000000000 -0.000027679 19 1 0.000064348 0.000001116 -0.000037087 20 8 0.000623554 -0.000006890 -0.000292030 21 8 0.000623558 0.000006890 -0.000292031 22 1 -0.000023408 0.000000784 0.000018195 23 1 -0.000023419 -0.000000779 0.000018194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642589 RMS 0.000228121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005652633 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.28210 # 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 -0.802720 0.730959 1.520036 2 6 0 -1.481694 1.420997 0.591747 3 6 0 -2.295784 0.771545 -0.487578 4 6 0 -2.295772 -0.771550 -0.487586 5 6 0 -1.481692 -1.421001 0.591746 6 6 0 -0.802721 -0.730962 1.520038 7 1 0 -0.223533 1.225895 2.296417 8 1 0 -1.481380 2.509582 0.571871 9 1 0 -3.342506 1.133887 -0.400213 10 1 0 -3.342491 -1.133908 -0.400246 11 1 0 -1.481379 -2.509586 0.571873 12 1 0 -0.223538 -1.225897 2.296423 13 6 0 1.081026 0.672692 -1.343304 14 6 0 2.460781 0.000020 0.354678 15 6 0 1.081039 -0.672717 -1.343289 16 1 0 0.607091 1.449870 -1.900367 17 1 0 3.551617 0.000029 0.239645 18 1 0 2.072802 0.000028 1.382026 19 1 0 0.607120 -1.449917 -1.900334 20 8 0 1.926730 1.166926 -0.337935 21 8 0 1.926752 -1.166913 -0.337909 22 1 0 -1.936814 -1.137678 -1.471718 23 1 0 -1.936851 1.137689 -1.471713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341224 0.000000 3 C 2.502279 1.499823 0.000000 4 C 2.918439 2.575838 1.543095 0.000000 5 C 2.440011 2.841997 2.575838 1.499824 0.000000 6 C 1.461921 2.440011 2.918439 2.502280 1.341224 7 H 1.087744 2.127660 3.500184 4.004328 3.390417 8 H 2.126757 1.088767 2.192364 3.542811 3.930633 9 H 3.209396 2.128153 1.111104 2.175770 3.312712 10 H 3.689939 3.312725 2.175770 1.111104 2.128155 11 H 3.443940 3.930633 3.542811 2.192364 1.088767 12 H 2.183464 3.390417 4.004327 3.500184 2.127660 13 C 3.427916 3.297259 3.484951 3.771054 3.833470 14 C 3.541577 4.197438 4.891784 4.891781 4.197451 15 C 3.703712 3.833484 3.771083 3.484946 3.297253 16 H 3.768761 3.251844 3.298906 3.918835 4.337688 17 H 4.597163 5.241884 5.942742 5.942740 5.241899 18 H 2.970174 3.908726 4.814063 4.814065 3.908746 19 H 4.294508 4.337713 3.918880 3.298912 3.251836 20 O 3.330469 3.542064 4.243624 4.648614 4.379385 21 O 3.808398 4.379388 4.648638 4.243634 3.542078 22 H 3.705208 3.318409 2.177734 1.109692 2.131969 23 H 3.225252 2.131970 1.109692 2.177733 3.318422 6 7 8 9 10 6 C 0.000000 7 H 2.183464 0.000000 8 H 3.443940 2.490801 0.000000 9 H 3.689923 4.124110 2.510235 0.000000 10 H 3.209406 4.750638 4.205207 2.267794 0.000000 11 H 2.126757 4.302331 5.019168 4.205192 2.510228 12 H 1.087744 2.451792 4.302331 4.750620 4.124118 13 C 3.703710 3.905826 3.688900 4.546400 4.870386 14 C 3.541587 3.532514 4.678216 5.961011 5.961012 15 C 3.427912 4.307446 4.512300 4.870417 4.546388 16 H 4.294504 4.284052 3.405387 4.236700 4.952319 17 H 4.597174 4.470438 5.633763 7.015981 7.015981 18 H 2.970190 2.758988 4.425655 5.812709 5.812719 19 H 3.768752 5.046056 5.113830 4.952368 4.236691 20 O 3.808405 3.401018 3.774345 5.269708 5.749992 21 O 3.330472 4.157996 5.095064 5.750013 5.269715 22 H 3.225242 4.766619 4.205494 2.878211 1.767482 23 H 3.705223 4.140296 2.503154 1.767482 2.878197 11 12 13 14 15 11 H 0.000000 12 H 2.490801 0.000000 13 C 4.512285 4.307451 0.000000 14 C 4.678239 3.532536 2.288964 0.000000 15 C 3.688891 3.905820 1.345409 2.288964 0.000000 16 H 5.113802 5.046059 1.067211 3.259365 2.245069 17 H 5.633790 4.470461 3.010320 1.096885 3.010319 18 H 4.425688 2.759021 2.977166 1.098167 2.977166 19 H 3.405368 4.284034 2.245070 3.259365 1.067211 20 O 5.095066 4.158016 1.403656 1.458285 2.260579 21 O 3.774365 3.401019 2.260579 1.458285 1.403656 22 H 2.503161 4.140288 3.521546 4.895806 3.056161 23 H 4.205510 4.766637 3.056189 4.895831 3.521608 16 17 18 19 20 16 H 0.000000 17 H 3.918153 0.000000 18 H 3.876139 1.868669 0.000000 19 H 2.899787 3.918153 3.876139 0.000000 20 O 2.064630 2.082188 2.083568 3.321194 0.000000 21 O 3.321194 2.082188 2.083568 2.064630 2.333839 22 H 3.653847 5.860547 5.051263 2.598616 4.639357 23 H 2.598623 5.860571 5.051279 3.653930 4.026607 21 22 23 21 O 0.000000 22 H 4.026602 0.000000 23 H 4.639411 2.275367 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602759 0.8287900 0.7984041 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7472790239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.556007393319E-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 -0.000422124 -0.000000314 0.000216485 2 6 -0.000407918 0.000000526 0.000204085 3 6 -0.000330521 0.000000555 0.000147850 4 6 -0.000330478 -0.000000556 0.000147819 5 6 -0.000407939 -0.000000525 0.000204098 6 6 -0.000422144 0.000000313 0.000216499 7 1 -0.000038563 -0.000000239 0.000020179 8 1 -0.000036756 -0.000000201 0.000018964 9 1 -0.000026851 0.000000131 0.000004624 10 1 -0.000026843 -0.000000135 0.000004612 11 1 -0.000036761 0.000000201 0.000018967 12 1 -0.000038568 0.000000239 0.000020182 13 6 0.000563855 0.000000091 -0.000314261 14 6 0.000228599 0.000000000 -0.000053537 15 6 0.000563860 -0.000000092 -0.000314263 16 1 0.000056690 -0.000001103 -0.000032030 17 1 0.000009668 0.000000001 0.000019954 18 1 0.000000767 -0.000000001 -0.000024595 19 1 0.000056690 0.000001103 -0.000032030 20 8 0.000543628 -0.000006161 -0.000252731 21 8 0.000543632 0.000006161 -0.000252731 22 1 -0.000020955 0.000000668 0.000015932 23 1 -0.000020968 -0.000000662 0.000015930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563860 RMS 0.000199836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005750156 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.53998 # 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 -0.812717 0.730954 1.525122 2 6 0 -1.491298 1.420992 0.596565 3 6 0 -2.303600 0.771541 -0.484074 4 6 0 -2.303588 -0.771546 -0.484083 5 6 0 -1.491296 -1.420996 0.596565 6 6 0 -0.812719 -0.730957 1.525124 7 1 0 -0.234406 1.225818 2.302197 8 1 0 -1.491676 2.509592 0.577176 9 1 0 -3.350431 1.133997 -0.398836 10 1 0 -3.350414 -1.134019 -0.398874 11 1 0 -1.491677 -2.509596 0.577179 12 1 0 -0.234413 -1.225820 2.302204 13 6 0 1.094267 0.672695 -1.350790 14 6 0 2.466318 0.000020 0.353391 15 6 0 1.094280 -0.672720 -1.350774 16 1 0 0.622529 1.449822 -1.909809 17 1 0 3.557793 0.000029 0.244838 18 1 0 2.072087 0.000028 1.378400 19 1 0 0.622558 -1.449870 -1.909777 20 8 0 1.936329 1.166915 -0.342401 21 8 0 1.936352 -1.166902 -0.342374 22 1 0 -1.942406 -1.137547 -1.467493 23 1 0 -1.942447 1.137560 -1.467488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.502249 1.499800 0.000000 4 C 2.918408 2.575817 1.543087 0.000000 5 C 2.439995 2.841987 2.575817 1.499801 0.000000 6 C 1.461910 2.439995 2.918408 2.502249 1.341210 7 H 1.087741 2.127687 3.500177 4.004290 3.390365 8 H 2.126768 1.088773 2.192326 3.542787 3.930635 9 H 3.209993 2.128277 1.111078 2.175831 3.312882 10 H 3.690500 3.312898 2.175831 1.111078 2.128279 11 H 3.443943 3.930635 3.542787 2.192326 1.088773 12 H 2.183405 3.390365 4.004289 3.500178 2.127687 13 C 3.451210 3.322240 3.508057 3.792417 3.854979 14 C 3.557990 4.212009 4.903949 4.903945 4.212022 15 C 3.725281 3.854993 3.792447 3.508051 3.322236 16 H 3.791498 3.278872 3.324909 3.940727 4.357954 17 H 4.612454 5.257011 5.956717 5.956713 5.257026 18 H 2.979576 3.915114 4.817747 4.817748 3.915134 19 H 4.314456 4.357979 3.940773 3.324914 3.278866 20 O 3.351859 3.562982 4.260680 4.664183 4.396312 21 O 3.827111 4.396314 4.664208 4.260689 3.562996 22 H 3.704489 3.318125 2.177658 1.109731 2.131708 23 H 3.224490 2.131709 1.109731 2.177657 3.318140 6 7 8 9 10 6 C 0.000000 7 H 2.183405 0.000000 8 H 3.443943 2.490884 0.000000 9 H 3.690482 4.124758 2.509947 0.000000 10 H 3.210004 4.751223 4.205173 2.268016 0.000000 11 H 2.126768 4.302294 5.019187 4.205156 2.509939 12 H 1.087741 2.451638 4.302294 4.751202 4.124768 13 C 3.725280 3.926274 3.711919 4.568846 4.891375 14 C 3.558001 3.548850 4.691881 5.973803 5.973803 15 C 3.451207 4.325975 4.531144 4.891407 4.568831 16 H 4.314452 4.304127 3.431919 4.262299 4.974278 17 H 4.612466 4.485093 5.648494 7.030203 7.030203 18 H 2.979592 2.770536 4.431735 5.817917 5.817927 19 H 3.791490 5.063044 5.131496 4.974329 4.262287 20 O 3.827118 3.421909 3.794683 5.287164 5.766034 21 O 3.351863 4.175052 5.110142 5.766055 5.287170 22 H 3.224479 4.765850 4.205407 2.878276 1.767611 23 H 3.704506 4.139532 2.503261 1.767611 2.878260 11 12 13 14 15 11 H 0.000000 12 H 2.490884 0.000000 13 C 4.531130 4.325981 0.000000 14 C 4.691906 3.548874 2.288941 0.000000 15 C 3.711912 3.926270 1.345415 2.288941 0.000000 16 H 5.131468 5.063049 1.067224 3.259380 2.245051 17 H 5.648523 4.485118 3.011224 1.096859 3.011224 18 H 4.431769 2.770570 2.976087 1.098209 2.976087 19 H 3.431903 4.304112 2.245051 3.259380 1.067224 20 O 5.110146 4.175074 1.403628 1.458308 2.260558 21 O 3.794705 3.421913 2.260558 1.458307 1.403628 22 H 2.503269 4.139522 3.537227 4.903726 3.074272 23 H 4.205425 4.765870 3.074305 4.903755 3.537294 16 17 18 19 20 16 H 0.000000 17 H 3.919206 0.000000 18 H 3.874977 1.868766 0.000000 19 H 2.899692 3.919206 3.874977 0.000000 20 O 2.064673 2.082215 2.083558 3.321178 0.000000 21 O 3.321178 2.082215 2.083558 2.064673 2.333817 22 H 3.670016 5.871826 5.050677 2.621488 4.649835 23 H 2.621499 5.871855 5.050697 3.670104 4.038761 21 22 23 21 O 0.000000 22 H 4.038751 0.000000 23 H 4.649893 2.275107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573443 0.8213230 0.7920714 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2328347800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.557169113312E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-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 -0.000370007 -0.000000216 0.000189395 2 6 -0.000355219 0.000000431 0.000176669 3 6 -0.000288839 0.000000559 0.000128588 4 6 -0.000288789 -0.000000560 0.000128550 5 6 -0.000355243 -0.000000431 0.000176683 6 6 -0.000370034 0.000000216 0.000189414 7 1 -0.000033818 -0.000000191 0.000017607 8 1 -0.000031824 -0.000000185 0.000016289 9 1 -0.000023359 0.000000069 0.000004202 10 1 -0.000023350 -0.000000073 0.000004187 11 1 -0.000031829 0.000000186 0.000016292 12 1 -0.000033824 0.000000191 0.000017611 13 6 0.000492573 0.000000121 -0.000272178 14 6 0.000204933 0.000000000 -0.000052208 15 6 0.000492571 -0.000000123 -0.000272174 16 1 0.000049761 -0.000001096 -0.000027503 17 1 0.000008429 0.000000000 0.000015807 18 1 0.000002547 0.000000000 -0.000021826 19 1 0.000049761 0.000001096 -0.000027503 20 8 0.000471498 -0.000005571 -0.000217845 21 8 0.000471505 0.000005572 -0.000217847 22 1 -0.000018714 0.000000571 0.000013896 23 1 -0.000018729 -0.000000565 0.000013894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492573 RMS 0.000174163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005933298 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.79786 # 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 -0.822758 0.730949 1.530218 2 6 0 -1.500889 1.420987 0.601349 3 6 0 -2.311443 0.771538 -0.480574 4 6 0 -2.311428 -0.771543 -0.480584 5 6 0 -1.500888 -1.420990 0.601350 6 6 0 -0.822760 -0.730952 1.530221 7 1 0 -0.245324 1.225743 2.307985 8 1 0 -1.501902 2.509600 0.582405 9 1 0 -3.358377 1.134098 -0.397393 10 1 0 -3.358357 -1.134123 -0.397436 11 1 0 -1.501905 -2.509603 0.582409 12 1 0 -0.245333 -1.225745 2.307993 13 6 0 1.107526 0.672698 -1.358244 14 6 0 2.472004 0.000020 0.351978 15 6 0 1.107539 -0.672724 -1.358229 16 1 0 0.638005 1.449779 -1.919217 17 1 0 3.564051 0.000029 0.249578 18 1 0 2.071857 0.000028 1.374733 19 1 0 0.638034 -1.449826 -1.919184 20 8 0 1.945887 1.166906 -0.346808 21 8 0 1.945910 -1.166892 -0.346782 22 1 0 -1.948107 -1.137426 -1.463291 23 1 0 -1.948154 1.137441 -1.463286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.502222 1.499780 0.000000 4 C 2.918381 2.575798 1.543080 0.000000 5 C 2.439979 2.841977 2.575798 1.499780 0.000000 6 C 1.461901 2.439979 2.918381 2.502222 1.341198 7 H 1.087738 2.127715 3.500173 4.004255 3.390316 8 H 2.126778 1.088778 2.192291 3.542763 3.930636 9 H 3.210542 2.128392 1.111053 2.175888 3.313039 10 H 3.691018 3.313057 2.175887 1.111053 2.128394 11 H 3.443946 3.930636 3.542763 2.192291 1.088778 12 H 2.183347 3.390316 4.004255 3.500174 2.127715 13 C 3.474565 3.347203 3.531207 3.813839 3.876514 14 C 3.574628 4.226725 4.916273 4.916268 4.226739 15 C 3.746928 3.876527 3.813870 3.531199 3.347199 16 H 3.814334 3.305895 3.350961 3.962712 4.378291 17 H 4.627999 5.272236 5.970743 5.970738 5.272253 18 H 2.989518 3.921959 4.821899 4.821899 3.921979 19 H 4.334521 4.378315 3.962760 3.350964 3.305890 20 O 3.373231 3.583828 4.277741 4.679767 4.413215 21 O 3.845836 4.413218 4.679793 4.277749 3.583844 22 H 3.703827 3.317864 2.177588 1.109769 2.131468 23 H 3.223790 2.131469 1.109769 2.177588 3.317881 6 7 8 9 10 6 C 0.000000 7 H 2.183347 0.000000 8 H 3.443946 2.490965 0.000000 9 H 3.690997 4.125357 2.509683 0.000000 10 H 3.210555 4.751763 4.205143 2.268221 0.000000 11 H 2.126778 4.302258 5.019203 4.205123 2.509673 12 H 1.087738 2.451488 4.302258 4.751738 4.125368 13 C 3.746928 3.946808 3.734895 4.591341 4.912420 14 C 3.574640 3.565421 4.705636 5.986737 5.986736 15 C 3.474563 4.344599 4.549992 4.912455 4.591323 16 H 4.334517 4.324315 3.458400 4.287967 4.996326 17 H 4.628012 4.500083 5.663267 7.044479 7.044478 18 H 2.989535 2.782564 4.438185 5.823572 5.823582 19 H 3.814328 5.080153 5.149206 4.996379 4.287951 20 O 3.845844 3.442789 3.814907 5.304607 5.782068 21 O 3.373236 4.192135 5.125172 5.782091 5.304610 22 H 3.223777 4.765141 4.205326 2.878337 1.767729 23 H 3.703847 4.138830 2.503360 1.767729 2.878318 11 12 13 14 15 11 H 0.000000 12 H 2.490965 0.000000 13 C 4.549979 4.344607 0.000000 14 C 4.705662 3.565447 2.288920 0.000000 15 C 3.734890 3.946806 1.345422 2.288920 0.000000 16 H 5.149180 5.080159 1.067237 3.259398 2.245036 17 H 5.663298 4.500112 3.011991 1.096838 3.011991 18 H 4.438220 2.782600 2.975161 1.098247 2.975161 19 H 3.458386 4.324301 2.245036 3.259398 1.067237 20 O 5.125177 4.192159 1.403600 1.458329 2.260539 21 O 3.814931 3.442796 2.260539 1.458329 1.403600 22 H 2.503369 4.138819 3.553094 4.911859 3.092565 23 H 4.205347 4.765165 3.092604 4.911894 3.553167 16 17 18 19 20 16 H 0.000000 17 H 3.920101 0.000000 18 H 3.873993 1.868855 0.000000 19 H 2.899605 3.920101 3.873993 0.000000 20 O 2.064714 2.082242 2.083550 3.321165 0.000000 21 O 3.321165 2.082242 2.083550 2.064714 2.333798 22 H 3.686389 5.883163 5.050574 2.644533 4.660437 23 H 2.644550 5.883198 5.050599 3.686484 4.051043 21 22 23 21 O 0.000000 22 H 4.051028 0.000000 23 H 4.660501 2.274867 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544884 0.8139318 0.7857713 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7214155098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.558179185270E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-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 -0.000321916 -0.000000129 0.000164363 2 6 -0.000307449 0.000000356 0.000152017 3 6 -0.000251271 0.000000548 0.000111469 4 6 -0.000251212 -0.000000550 0.000111424 5 6 -0.000307478 -0.000000355 0.000152035 6 6 -0.000321948 0.000000130 0.000164386 7 1 -0.000029418 -0.000000148 0.000015222 8 1 -0.000027393 -0.000000168 0.000013912 9 1 -0.000020227 0.000000020 0.000003844 10 1 -0.000020216 -0.000000026 0.000003826 11 1 -0.000027399 0.000000169 0.000013916 12 1 -0.000029425 0.000000148 0.000015226 13 6 0.000428189 0.000000143 -0.000234528 14 6 0.000181474 0.000000000 -0.000049257 15 6 0.000428196 -0.000000146 -0.000234534 16 1 0.000043515 -0.000001097 -0.000023456 17 1 0.000007090 0.000000001 0.000012544 18 1 0.000003669 -0.000000001 -0.000019367 19 1 0.000043516 0.000001097 -0.000023456 20 8 0.000406529 -0.000005111 -0.000186854 21 8 0.000406535 0.000005110 -0.000186854 22 1 -0.000016672 0.000000488 0.000012063 23 1 -0.000016690 -0.000000479 0.000012060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428196 RMS 0.000150912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006225674 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05574 # 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 -0.832824 0.730944 1.535313 2 6 0 -1.510463 1.420981 0.606099 3 6 0 -2.319322 0.771535 -0.477068 4 6 0 -2.319305 -0.771540 -0.477080 5 6 0 -1.510463 -1.420985 0.606100 6 6 0 -0.832828 -0.730947 1.535316 7 1 0 -0.256257 1.225670 2.313761 8 1 0 -1.512057 2.509606 0.587558 9 1 0 -3.366353 1.134191 -0.395862 10 1 0 -3.366331 -1.134220 -0.395913 11 1 0 -1.512062 -2.509610 0.587564 12 1 0 -0.256270 -1.225673 2.313771 13 6 0 1.120814 0.672702 -1.365676 14 6 0 2.477804 0.000020 0.350467 15 6 0 1.120828 -0.672727 -1.365661 16 1 0 0.653535 1.449738 -1.928605 17 1 0 3.570369 0.000029 0.253946 18 1 0 2.072029 0.000027 1.371038 19 1 0 0.653565 -1.449786 -1.928573 20 8 0 1.955404 1.166898 -0.351159 21 8 0 1.955427 -1.166884 -0.351133 22 1 0 -1.953937 -1.137315 -1.459108 23 1 0 -1.953993 1.137333 -1.459102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.502198 1.499761 0.000000 4 C 2.918357 2.575781 1.543074 0.000000 5 C 2.439965 2.841967 2.575781 1.499761 0.000000 6 C 1.461892 2.439965 2.918356 2.502198 1.341187 7 H 1.087734 2.127743 3.500171 4.004223 3.390269 8 H 2.126789 1.088783 2.192258 3.542741 3.930635 9 H 3.211045 2.128497 1.111030 2.175940 3.313183 10 H 3.691494 3.313205 2.175940 1.111030 2.128499 11 H 3.443949 3.930635 3.542742 2.192258 1.088783 12 H 2.183292 3.390269 4.004223 3.500172 2.127743 13 C 3.497975 3.372157 3.554424 3.835343 3.898083 14 C 3.591430 4.241551 4.928739 4.928731 4.241566 15 C 3.768647 3.898095 3.835377 3.554413 3.372154 16 H 3.837272 3.332933 3.377099 3.984819 4.398713 17 H 4.643732 5.287530 5.984819 5.984812 5.287547 18 H 2.999900 3.929185 4.826456 4.826455 3.929206 19 H 4.354703 4.398737 3.984870 3.377100 3.332929 20 O 3.394562 3.604600 4.294816 4.695374 4.430093 21 O 3.864554 4.430094 4.695403 4.294822 3.604616 22 H 3.703220 3.317624 2.177525 1.109804 2.131249 23 H 3.223149 2.131251 1.109804 2.177525 3.317645 6 7 8 9 10 6 C 0.000000 7 H 2.183292 0.000000 8 H 3.443949 2.491044 0.000000 9 H 3.691469 4.125909 2.509441 0.000000 10 H 3.211061 4.752260 4.205117 2.268411 0.000000 11 H 2.126789 4.302222 5.019215 4.205093 2.509430 12 H 1.087734 2.451343 4.302223 4.752230 4.125922 13 C 3.768647 3.967412 3.757838 4.613912 4.933546 14 C 3.591444 3.582155 4.719452 5.999794 5.999791 15 C 3.497975 4.363304 4.568850 4.933584 4.613889 16 H 4.354700 4.344606 3.484851 4.313742 5.018496 17 H 4.643747 4.515319 5.678056 7.058802 7.058799 18 H 2.999918 2.794968 4.444941 5.829603 5.829613 19 H 3.837267 5.097376 5.166974 5.018553 4.313721 20 O 3.864563 3.463625 3.835015 5.322045 5.798104 21 O 3.394569 4.209219 5.140152 5.798128 5.322047 22 H 3.223134 4.764489 4.205250 2.878394 1.767837 23 H 3.703244 4.138189 2.503449 1.767837 2.878371 11 12 13 14 15 11 H 0.000000 12 H 2.491044 0.000000 13 C 4.568839 4.363315 0.000000 14 C 4.719480 3.582185 2.288901 0.000000 15 C 3.757837 3.967413 1.345429 2.288901 0.000000 16 H 5.166949 5.097384 1.067251 3.259419 2.245023 17 H 5.678090 4.515351 3.012637 1.096820 3.012637 18 H 4.444977 2.795006 2.974375 1.098281 2.974375 19 H 3.484841 4.344596 2.245023 3.259419 1.067251 20 O 5.140159 4.209246 1.403572 1.458350 2.260521 21 O 3.835042 3.463636 2.260521 1.458350 1.403572 22 H 2.503460 4.138176 3.569171 4.920205 3.111069 23 H 4.205274 4.764518 3.111117 4.920249 3.569253 16 17 18 19 20 16 H 0.000000 17 H 3.920855 0.000000 18 H 3.873169 1.868935 0.000000 19 H 2.899525 3.920855 3.873169 0.000000 20 O 2.064751 2.082269 2.083543 3.321153 0.000000 21 O 3.321153 2.082269 2.083543 2.064751 2.333782 22 H 3.702996 5.894579 5.050909 2.667789 4.671177 23 H 2.667814 5.894622 5.050942 3.703099 4.063471 21 22 23 21 O 0.000000 22 H 4.063448 0.000000 23 H 4.671250 2.274647 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7517072 0.8066184 0.7795066 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2131932083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.559052068335E-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=1.05D-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 -0.000277722 -0.000000064 0.000141342 2 6 -0.000264275 0.000000299 0.000129914 3 6 -0.000217497 0.000000522 0.000096278 4 6 -0.000217422 -0.000000525 0.000096223 5 6 -0.000264312 -0.000000297 0.000129935 6 6 -0.000277761 0.000000065 0.000141371 7 1 -0.000025355 -0.000000108 0.000013023 8 1 -0.000023420 -0.000000151 0.000011803 9 1 -0.000017430 -0.000000016 0.000003540 10 1 -0.000017416 0.000000010 0.000003517 11 1 -0.000023428 0.000000152 0.000011808 12 1 -0.000025364 0.000000109 0.000013028 13 6 0.000370241 0.000000160 -0.000200933 14 6 0.000158596 0.000000000 -0.000045184 15 6 0.000370242 -0.000000164 -0.000200931 16 1 0.000037909 -0.000001109 -0.000019844 17 1 0.000005682 0.000000000 0.000009996 18 1 0.000004284 0.000000000 -0.000017206 19 1 0.000037910 0.000001110 -0.000019844 20 8 0.000348088 -0.000004764 -0.000159323 21 8 0.000348098 0.000004762 -0.000159328 22 1 -0.000014813 0.000000415 0.000010411 23 1 -0.000014834 -0.000000405 0.000010406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370242 RMS 0.000129909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006661407 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31362 # 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 -0.842894 0.730940 1.540389 2 6 0 -1.520018 1.420976 0.610812 3 6 0 -2.327251 0.771532 -0.473544 4 6 0 -2.327230 -0.771537 -0.473559 5 6 0 -1.520020 -1.420980 0.610815 6 6 0 -0.842900 -0.730943 1.540394 7 1 0 -0.267173 1.225600 2.319501 8 1 0 -1.522140 2.509611 0.592636 9 1 0 -3.374373 1.134277 -0.394217 10 1 0 -3.374346 -1.134309 -0.394280 11 1 0 -1.522149 -2.509615 0.592645 12 1 0 -0.267190 -1.225603 2.319515 13 6 0 1.134144 0.672705 -1.373099 14 6 0 2.483685 0.000020 0.348886 15 6 0 1.134158 -0.672731 -1.373084 16 1 0 0.669145 1.449702 -1.937995 17 1 0 3.576721 0.000030 0.258024 18 1 0 2.072515 0.000027 1.367328 19 1 0 0.669175 -1.449750 -1.937963 20 8 0 1.964877 1.166891 -0.355453 21 8 0 1.964900 -1.166877 -0.355427 22 1 0 -1.959922 -1.137211 -1.454938 23 1 0 -1.959991 1.137234 -1.454931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341178 0.000000 3 C 2.502177 1.499744 0.000000 4 C 2.918335 2.575765 1.543069 0.000000 5 C 2.439953 2.841957 2.575765 1.499744 0.000000 6 C 1.461884 2.439953 2.918335 2.502177 1.341178 7 H 1.087731 2.127771 3.500171 4.004195 3.390224 8 H 2.126800 1.088788 2.192227 3.542721 3.930633 9 H 3.211505 2.128594 1.111009 2.175989 3.313314 10 H 3.691930 3.313341 2.175988 1.111009 2.128596 11 H 3.443952 3.930633 3.542721 2.192227 1.088788 12 H 2.183239 3.390224 4.004194 3.500171 2.127771 13 C 3.521433 3.397115 3.577739 3.856958 3.919696 14 C 3.608331 4.256449 4.941328 4.941318 4.256465 15 C 3.790430 3.919707 3.856996 3.577725 3.397115 16 H 3.860316 3.360011 3.403368 4.007086 4.419240 17 H 4.659580 5.302857 5.998940 5.998930 5.302876 18 H 3.010614 3.936713 4.831353 4.831349 3.936735 19 H 4.375008 4.419264 4.007141 3.403366 3.360010 20 O 3.415824 3.625289 4.311915 4.711012 4.446938 21 O 3.883239 4.446938 4.711045 4.311918 3.625308 22 H 3.702665 3.317403 2.177468 1.109837 2.131050 23 H 3.222565 2.131052 1.109837 2.177467 3.317430 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.443952 2.491121 0.000000 9 H 3.691899 4.126414 2.509221 0.000000 10 H 3.211524 4.752715 4.205095 2.268586 0.000000 11 H 2.126800 4.302188 5.019225 4.205065 2.509207 12 H 1.087731 2.451203 4.302188 4.752678 4.126431 13 C 3.790432 3.988067 3.780765 4.636592 4.954783 14 C 3.608347 3.598971 4.733296 6.012951 6.012946 15 C 3.521434 4.382074 4.587730 4.954826 4.636563 16 H 4.375007 4.364995 3.511300 4.339675 5.040832 17 H 4.659596 4.530699 5.692832 7.073163 7.073157 18 H 3.010634 2.807633 4.451932 5.835936 5.835947 19 H 3.860314 5.114709 5.184817 5.040895 4.339646 20 O 3.883249 3.484376 3.855004 5.339490 5.814150 21 O 3.415833 4.226268 5.155079 5.814177 5.339487 22 H 3.222547 4.763892 4.205178 2.878447 1.767936 23 H 3.702695 4.137605 2.503530 1.767936 2.878418 11 12 13 14 15 11 H 0.000000 12 H 2.491121 0.000000 13 C 4.587723 4.382089 0.000000 14 C 4.733328 3.599006 2.288885 0.000000 15 C 3.780767 3.988073 1.345436 2.288885 0.000000 16 H 5.184795 5.114720 1.067266 3.259441 2.245013 17 H 5.692869 4.530736 3.013177 1.096806 3.013177 18 H 4.451971 2.807677 2.973715 1.098311 2.973715 19 H 3.511295 4.364990 2.245013 3.259441 1.067266 20 O 5.155088 4.226299 1.403545 1.458370 2.260503 21 O 3.855035 3.484392 2.260503 1.458370 1.403545 22 H 2.503544 4.137589 3.585491 4.928765 3.129820 23 H 4.205208 4.763928 3.129881 4.928820 3.585586 16 17 18 19 20 16 H 0.000000 17 H 3.921485 0.000000 18 H 3.872488 1.869008 0.000000 19 H 2.899452 3.921485 3.872489 0.000000 20 O 2.064786 2.082297 2.083539 3.321143 0.000000 21 O 3.321143 2.082297 2.083539 2.064786 2.333768 22 H 3.719874 5.906096 5.051638 2.691309 4.682073 23 H 2.691346 5.906151 5.051682 3.719989 4.076067 21 22 23 21 O 0.000000 22 H 4.076032 0.000000 23 H 4.682159 2.274445 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489998 0.7993844 0.7732804 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7083388091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.559801181657E-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=1.06D-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 -0.000237290 -0.000000011 0.000120279 2 6 -0.000225380 0.000000259 0.000110157 3 6 -0.000187211 0.000000483 0.000082819 4 6 -0.000187115 -0.000000486 0.000082748 5 6 -0.000225426 -0.000000257 0.000110183 6 6 -0.000237340 0.000000013 0.000120315 7 1 -0.000021618 -0.000000073 0.000011008 8 1 -0.000019869 -0.000000133 0.000009938 9 1 -0.000014942 -0.000000042 0.000003279 10 1 -0.000014923 0.000000033 0.000003251 11 1 -0.000019880 0.000000134 0.000009945 12 1 -0.000021630 0.000000074 0.000011015 13 6 0.000318261 0.000000175 -0.000171014 14 6 0.000136582 -0.000000001 -0.000040393 15 6 0.000318268 -0.000000179 -0.000171018 16 1 0.000032902 -0.000001135 -0.000016621 17 1 0.000004227 0.000000000 0.000008020 18 1 0.000004518 -0.000000001 -0.000015331 19 1 0.000032904 0.000001135 -0.000016622 20 8 0.000295608 -0.000004525 -0.000134894 21 8 0.000295620 0.000004522 -0.000134899 22 1 -0.000013119 0.000000351 0.000008922 23 1 -0.000013148 -0.000000337 0.000008915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318268 RMS 0.000110990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007287683 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57150 # 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 -0.852944 0.730937 1.545431 2 6 0 -1.529549 1.420972 0.615487 3 6 0 -2.335246 0.771530 -0.469991 4 6 0 -2.335221 -0.771534 -0.470009 5 6 0 -1.529553 -1.420975 0.615491 6 6 0 -0.852952 -0.730940 1.545438 7 1 0 -0.278033 1.225533 2.325176 8 1 0 -1.532149 2.509614 0.597639 9 1 0 -3.382452 1.134354 -0.392425 10 1 0 -3.382419 -1.134393 -0.392506 11 1 0 -1.532165 -2.509618 0.597652 12 1 0 -0.278057 -1.225536 2.325195 13 6 0 1.147534 0.672708 -1.380528 14 6 0 2.489604 0.000020 0.347267 15 6 0 1.147548 -0.672735 -1.380513 16 1 0 0.684867 1.449669 -1.947412 17 1 0 3.583072 0.000030 0.261903 18 1 0 2.073219 0.000027 1.363617 19 1 0 0.684898 -1.449717 -1.947381 20 8 0 1.974300 1.166885 -0.359688 21 8 0 1.974324 -1.166872 -0.359662 22 1 0 -1.966093 -1.137115 -1.450775 23 1 0 -1.966181 1.137145 -1.450767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.502158 1.499728 0.000000 4 C 2.918315 2.575751 1.543064 0.000000 5 C 2.439941 2.841947 2.575751 1.499728 0.000000 6 C 1.461876 2.439941 2.918315 2.502158 1.341171 7 H 1.087727 2.127798 3.500172 4.004168 3.390182 8 H 2.126811 1.088792 2.192199 3.542701 3.930631 9 H 3.211922 2.128682 1.110989 2.176033 3.313433 10 H 3.692330 3.313467 2.176032 1.110989 2.128685 11 H 3.443955 3.930631 3.542701 2.192199 1.088792 12 H 2.183188 3.390182 4.004168 3.500172 2.127798 13 C 3.544932 3.422097 3.601195 3.878720 3.941370 14 C 3.625254 4.271374 4.954021 4.954006 4.271393 15 C 3.812271 3.941379 3.878764 3.601175 3.422100 16 H 3.883477 3.387169 3.429829 4.029565 4.439902 17 H 4.675458 5.318175 6.013100 6.013085 5.318196 18 H 3.021542 3.944454 4.836517 4.836511 3.944478 19 H 4.395446 4.439924 4.029627 3.429822 3.387172 20 O 3.436981 3.645886 4.329049 4.726691 4.463741 21 O 3.901859 4.463740 4.726729 4.329046 3.645908 22 H 3.702158 3.317200 2.177415 1.109868 2.130869 23 H 3.222035 2.130871 1.109868 2.177415 3.317235 6 7 8 9 10 6 C 0.000000 7 H 2.183188 0.000000 8 H 3.443955 2.491196 0.000000 9 H 3.692289 4.126874 2.509021 0.000000 10 H 3.211947 4.753132 4.205077 2.268747 0.000000 11 H 2.126811 4.302156 5.019233 4.205038 2.509003 12 H 1.087727 2.451069 4.302156 4.753084 4.126896 13 C 3.812276 4.008752 3.803692 4.659425 4.976171 14 C 3.625272 3.615774 4.747131 6.026185 6.026177 15 C 3.544937 4.400890 4.606648 4.976222 4.659387 16 H 4.395446 4.385478 3.537786 4.365832 5.063390 17 H 4.675477 4.546106 5.707558 7.087549 7.087540 18 H 3.021564 2.820434 4.459084 5.842493 5.842505 19 H 3.883479 5.132148 5.202762 5.063462 4.365791 20 O 3.901871 3.504988 3.874866 5.356951 5.830214 21 O 3.436995 4.243238 5.169945 5.830245 5.356941 22 H 3.222011 4.763346 4.205109 2.878497 1.768027 23 H 3.702198 4.137077 2.503602 1.768027 2.878460 11 12 13 14 15 11 H 0.000000 12 H 2.491196 0.000000 13 C 4.606646 4.400911 0.000000 14 C 4.747168 3.615817 2.288873 0.000000 15 C 3.803701 4.008766 1.345443 2.288873 0.000000 16 H 5.202744 5.132164 1.067280 3.259465 2.245005 17 H 5.707601 4.546152 3.013622 1.096794 3.013622 18 H 4.459127 2.820484 2.973167 1.098337 2.973167 19 H 3.537789 4.385481 2.245005 3.259465 1.067280 20 O 5.169959 4.243275 1.403519 1.458389 2.260487 21 O 3.874904 3.505013 2.260487 1.458389 1.403519 22 H 2.503620 4.137056 3.602093 4.937537 3.148865 23 H 4.205149 4.763393 3.148946 4.937612 3.602209 16 17 18 19 20 16 H 0.000000 17 H 3.922004 0.000000 18 H 3.871938 1.869072 0.000000 19 H 2.899387 3.922004 3.871938 0.000000 20 O 2.064818 2.082324 2.083537 3.321135 0.000000 21 O 3.321135 2.082324 2.083536 2.064818 2.333757 22 H 3.737070 5.917736 5.052716 2.715159 4.693143 23 H 2.715213 5.917810 5.052777 3.737205 4.088855 21 22 23 21 O 0.000000 22 H 4.088802 0.000000 23 H 4.693249 2.274260 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463653 0.7922319 0.7670959 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2070389578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.560438987139E-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=1.08D-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 -0.000200468 0.000000020 0.000101113 2 6 -0.000190463 0.000000239 0.000092563 3 6 -0.000160125 0.000000429 0.000070916 4 6 -0.000159996 -0.000000436 0.000070820 5 6 -0.000190528 -0.000000234 0.000092600 6 6 -0.000200536 -0.000000017 0.000101163 7 1 -0.000018196 -0.000000042 0.000009175 8 1 -0.000016707 -0.000000114 0.000008294 9 1 -0.000012741 -0.000000057 0.000003055 10 1 -0.000012714 0.000000046 0.000003015 11 1 -0.000016720 0.000000115 0.000008304 12 1 -0.000018214 0.000000043 0.000009185 13 6 0.000271835 0.000000189 -0.000144439 14 6 0.000115631 -0.000000001 -0.000035209 15 6 0.000271841 -0.000000195 -0.000144443 16 1 0.000028459 -0.000001179 -0.000013746 17 1 0.000002736 0.000000000 0.000006504 18 1 0.000004473 -0.000000001 -0.000013734 19 1 0.000028460 0.000001180 -0.000013745 20 8 0.000248574 -0.000004392 -0.000113265 21 8 0.000248593 0.000004389 -0.000113274 22 1 -0.000011578 0.000000293 0.000007579 23 1 -0.000011616 -0.000000275 0.000007569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271841 RMS 0.000094008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008181040 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82938 # 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 -0.862941 0.730934 1.550417 2 6 0 -1.539051 1.420967 0.620121 3 6 0 -2.343329 0.771528 -0.466390 4 6 0 -2.343296 -0.771532 -0.466415 5 6 0 -1.539059 -1.420970 0.620128 6 6 0 -0.862954 -0.730936 1.550427 7 1 0 -0.288785 1.225470 2.330751 8 1 0 -1.542083 2.509617 0.602565 9 1 0 -3.390610 1.134422 -0.390446 10 1 0 -3.390565 -1.134473 -0.390557 11 1 0 -1.542109 -2.509621 0.602587 12 1 0 -0.288821 -1.225472 2.330779 13 6 0 1.161008 0.672712 -1.387982 14 6 0 2.495514 0.000020 0.345647 15 6 0 1.161023 -0.672738 -1.387968 16 1 0 0.700744 1.449640 -1.956893 17 1 0 3.589380 0.000030 0.265681 18 1 0 2.074030 0.000026 1.359919 19 1 0 0.700777 -1.449688 -1.956863 20 8 0 1.983664 1.166880 -0.363859 21 8 0 1.983688 -1.166867 -0.363834 22 1 0 -1.972486 -1.137024 -1.446613 23 1 0 -1.972607 1.137066 -1.446603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.502141 1.499714 0.000000 4 C 2.918298 2.575737 1.543060 0.000000 5 C 2.439931 2.841937 2.575737 1.499714 0.000000 6 C 1.461870 2.439931 2.918298 2.502141 1.341164 7 H 1.087724 2.127825 3.500174 4.004144 3.390142 8 H 2.126822 1.088796 2.192172 3.542683 3.930628 9 H 3.212298 2.128761 1.110971 2.176074 3.313537 10 H 3.692697 3.313586 2.176073 1.110970 2.128765 11 H 3.443958 3.930628 3.542683 2.192172 1.088796 12 H 2.183140 3.390142 4.004144 3.500174 2.127825 13 C 3.568467 3.447127 3.624842 3.900676 3.963127 14 C 3.642105 4.286273 4.966793 4.966771 4.286295 15 C 3.834167 3.963133 3.900730 3.624813 3.447135 16 H 3.906774 3.414456 3.456562 4.052321 4.460735 17 H 4.691262 5.333432 6.027286 6.027264 5.333457 18 H 3.032543 3.952307 4.841868 4.841856 3.952333 19 H 4.416032 4.460755 4.052394 3.456546 3.414465 20 O 3.457986 3.666374 4.346227 4.742419 4.480488 21 O 3.920370 4.480485 4.742465 4.346217 3.666401 22 H 3.701695 3.317013 2.177368 1.109897 2.130705 23 H 3.221557 2.130708 1.109897 2.177367 3.317061 6 7 8 9 10 6 C 0.000000 7 H 2.183140 0.000000 8 H 3.443958 2.491268 0.000000 9 H 3.692640 4.127290 2.508842 0.000000 10 H 3.212333 4.753514 4.205066 2.268895 0.000000 11 H 2.126822 4.302125 5.019238 4.205011 2.508816 12 H 1.087724 2.450942 4.302125 4.753447 4.127320 13 C 3.834176 4.029444 3.826644 4.682466 4.997760 14 C 3.642128 3.632449 4.760911 6.039466 6.039454 15 C 3.568478 4.419729 4.625623 4.997823 4.682412 16 H 4.416034 4.406054 3.564359 4.392300 5.086243 17 H 4.691286 4.561401 5.722187 7.101944 7.101929 18 H 3.032570 2.833218 4.466308 5.849182 5.849193 19 H 3.906782 5.149693 5.220842 5.086328 4.392238 20 O 3.920387 3.525391 3.894587 5.374438 5.846305 21 O 3.458006 4.260070 5.184740 5.846342 5.374418 22 H 3.221524 4.762846 4.205041 2.878547 1.768109 23 H 3.701750 4.136602 2.503665 1.768109 2.878495 11 12 13 14 15 11 H 0.000000 12 H 2.491268 0.000000 13 C 4.625630 4.419761 0.000000 14 C 4.760957 3.632505 2.288862 0.000000 15 C 3.826665 4.029471 1.345450 2.288862 0.000000 16 H 5.220831 5.149717 1.067295 3.259492 2.244999 17 H 5.722240 4.561461 3.013983 1.096786 3.013983 18 H 4.466357 2.833281 2.972722 1.098360 2.972722 19 H 3.564376 4.406069 2.244999 3.259492 1.067295 20 O 5.184761 4.260118 1.403493 1.458408 2.260472 21 O 3.894638 3.525431 2.260472 1.458408 1.403493 22 H 2.503690 4.136573 3.619029 4.946523 3.168261 23 H 4.205096 4.762912 3.168376 4.946629 3.619180 16 17 18 19 20 16 H 0.000000 17 H 3.922425 0.000000 18 H 3.871503 1.869129 0.000000 19 H 2.899328 3.922425 3.871504 0.000000 20 O 2.064847 2.082351 2.083537 3.321128 0.000000 21 O 3.321128 2.082351 2.083537 2.064847 2.333747 22 H 3.754647 5.929519 5.054088 2.739425 4.704408 23 H 2.739508 5.929626 5.054176 3.754816 4.101865 21 22 23 21 O 0.000000 22 H 4.101782 0.000000 23 H 4.704547 2.274090 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7438029 0.7851634 0.7609568 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7095227666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.560977065603E-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 -0.000167105 0.000000039 0.000083788 2 6 -0.000159240 0.000000236 0.000076962 3 6 -0.000135975 0.000000363 0.000060416 4 6 -0.000135788 -0.000000375 0.000060277 5 6 -0.000159332 -0.000000231 0.000077016 6 6 -0.000167204 -0.000000035 0.000083859 7 1 -0.000015080 -0.000000012 0.000007522 8 1 -0.000013897 -0.000000095 0.000006852 9 1 -0.000010805 -0.000000065 0.000002860 10 1 -0.000010766 0.000000049 0.000002805 11 1 -0.000013916 0.000000098 0.000006866 12 1 -0.000015104 0.000000015 0.000007535 13 6 0.000230565 0.000000206 -0.000120891 14 6 0.000095874 -0.000000002 -0.000029884 15 6 0.000230578 -0.000000214 -0.000120898 16 1 0.000024545 -0.000001248 -0.000011171 17 1 0.000001205 0.000000001 0.000005355 18 1 0.000004233 -0.000000001 -0.000012421 19 1 0.000024548 0.000001249 -0.000011172 20 8 0.000206517 -0.000004373 -0.000094192 21 8 0.000206542 0.000004367 -0.000094207 22 1 -0.000010172 0.000000243 0.000006369 23 1 -0.000010225 -0.000000215 0.000006353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230578 RMS 0.000078826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009471792 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08726 # 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 -0.872847 0.730931 1.555321 2 6 0 -1.548515 1.420962 0.624710 3 6 0 -2.351525 0.771526 -0.462721 4 6 0 -2.351476 -0.771530 -0.462757 5 6 0 -1.548530 -1.420965 0.624723 6 6 0 -0.872868 -0.730933 1.555337 7 1 0 -0.299366 1.225411 2.336182 8 1 0 -1.551933 2.509620 0.607414 9 1 0 -3.398871 1.134479 -0.388224 10 1 0 -3.398806 -1.134552 -0.388390 11 1 0 -1.551977 -2.509623 0.607449 12 1 0 -0.299423 -1.225412 2.336225 13 6 0 1.174599 0.672715 -1.395490 14 6 0 2.501349 0.000020 0.344071 15 6 0 1.174615 -0.672742 -1.395477 16 1 0 0.716838 1.449613 -1.966486 17 1 0 3.595589 0.000031 0.269479 18 1 0 2.074814 0.000025 1.356251 19 1 0 0.716874 -1.449663 -1.966458 20 8 0 1.992953 1.166876 -0.367958 21 8 0 1.992979 -1.166863 -0.367933 22 1 0 -1.979144 -1.136936 -1.442441 23 1 0 -1.979323 1.136999 -1.442428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.502126 1.499700 0.000000 4 C 2.918282 2.575724 1.543056 0.000000 5 C 2.439922 2.841928 2.575724 1.499700 0.000000 6 C 1.461864 2.439922 2.918282 2.502126 1.341159 7 H 1.087720 2.127851 3.500176 4.004122 3.390105 8 H 2.126833 1.088800 2.192146 3.542665 3.930625 9 H 3.212634 2.128832 1.110954 2.176112 3.313627 10 H 3.693035 3.313699 2.176110 1.110953 2.128839 11 H 3.443961 3.930625 3.542666 2.192146 1.088800 12 H 2.183095 3.390105 4.004121 3.500176 2.127851 13 C 3.592035 3.472238 3.648750 3.922887 3.984996 14 C 3.658765 4.301074 4.979611 4.979576 4.301103 15 C 3.856112 3.984995 3.922959 3.648704 3.472256 16 H 3.930233 3.441939 3.483671 4.075442 4.481794 17 H 4.706859 5.348555 6.041481 6.041445 5.348587 18 H 3.043445 3.960142 4.847303 4.847281 3.960173 19 H 4.436792 4.481811 4.075534 3.483640 3.441961 20 O 3.478773 3.686726 4.363459 4.758200 4.497159 21 O 3.938717 4.497151 4.758262 4.363436 3.686763 22 H 3.701270 3.316836 2.177325 1.109925 2.130556 23 H 3.221130 2.130562 1.109924 2.177323 3.316908 6 7 8 9 10 6 C 0.000000 7 H 2.183095 0.000000 8 H 3.443961 2.491336 0.000000 9 H 3.692951 4.127662 2.508682 0.000000 10 H 3.212685 4.753867 4.205063 2.269031 0.000000 11 H 2.126833 4.302096 5.019242 4.204981 2.508644 12 H 1.087720 2.450822 4.302096 4.753766 4.127707 13 C 3.856129 4.050114 3.849652 4.705788 5.019612 14 C 3.658797 3.648848 4.774572 6.052756 6.052734 15 C 3.592056 4.438567 4.644680 5.019699 4.705706 16 H 4.436799 4.426725 3.591085 4.419195 5.109484 17 H 4.706893 4.576406 5.736655 7.116321 7.116294 18 H 3.043479 2.845798 4.473490 5.855886 5.855899 19 H 3.930253 5.167346 5.239104 5.109595 4.419097 20 O 3.938740 3.545494 3.914144 5.391960 5.862428 21 O 3.478805 4.276688 5.199445 5.862477 5.391921 22 H 3.221080 4.762387 4.204971 2.878598 1.768183 23 H 3.701352 4.136178 2.503718 1.768183 2.878520 11 12 13 14 15 11 H 0.000000 12 H 2.491337 0.000000 13 C 4.644702 4.438617 0.000000 14 C 4.774634 3.648929 2.288855 0.000000 15 C 3.849694 4.050164 1.345457 2.288855 0.000000 16 H 5.239104 5.167385 1.067311 3.259521 2.244995 17 H 5.736726 4.576490 3.014269 1.096779 3.014269 18 H 4.473550 2.845882 2.972369 1.098381 2.972369 19 H 3.591127 4.426762 2.244995 3.259520 1.067311 20 O 5.199480 4.276755 1.403468 1.458426 2.260457 21 O 3.914217 3.545562 2.260457 1.458426 1.403468 22 H 2.503756 4.136135 3.636363 4.955715 3.188083 23 H 4.205053 4.762486 3.188257 4.955877 3.636576 16 17 18 19 20 16 H 0.000000 17 H 3.922759 0.000000 18 H 3.871173 1.869179 0.000000 19 H 2.899276 3.922758 3.871174 0.000000 20 O 2.064873 2.082377 2.083540 3.321123 0.000000 21 O 3.321123 2.082377 2.083539 2.064873 2.333739 22 H 3.772688 5.941466 5.055683 2.764218 4.715890 23 H 2.764353 5.941630 5.055822 3.772916 4.115137 21 22 23 21 O 0.000000 22 H 4.115000 0.000000 23 H 4.716089 2.273934 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7413111 0.7781828 0.7548681 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2161060458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.561426189972E-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=1.10D-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 -0.000137049 0.000000040 0.000068239 2 6 -0.000131432 0.000000255 0.000063200 3 6 -0.000114510 0.000000286 0.000051189 4 6 -0.000114222 -0.000000306 0.000050976 5 6 -0.000131574 -0.000000247 0.000063282 6 6 -0.000137199 -0.000000032 0.000068349 7 1 -0.000012254 0.000000013 0.000006044 8 1 -0.000011410 -0.000000075 0.000005593 9 1 -0.000009114 -0.000000066 0.000002691 10 1 -0.000009052 0.000000042 0.000002606 11 1 -0.000011441 0.000000080 0.000005613 12 1 -0.000012291 -0.000000009 0.000006064 13 6 0.000194109 0.000000227 -0.000100075 14 6 0.000077365 -0.000000004 -0.000024625 15 6 0.000194121 -0.000000238 -0.000100085 16 1 0.000021140 -0.000001351 -0.000008852 17 1 -0.000000394 0.000000001 0.000004501 18 1 0.000003873 -0.000000002 -0.000011413 19 1 0.000021144 0.000001353 -0.000008852 20 8 0.000169002 -0.000004488 -0.000077479 21 8 0.000169043 0.000004478 -0.000077500 22 1 -0.000008885 0.000000199 0.000005280 23 1 -0.000008968 -0.000000157 0.000005253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194121 RMS 0.000065318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011388639 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34514 # 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 -0.882607 0.730929 1.560109 2 6 0 -1.557926 1.420958 0.629250 3 6 0 -2.359866 0.771525 -0.458956 4 6 0 -2.359786 -0.771528 -0.459014 5 6 0 -1.557955 -1.420960 0.629273 6 6 0 -0.882643 -0.730930 1.560136 7 1 0 -0.309689 1.225356 2.341411 8 1 0 -1.561686 2.509621 0.612179 9 1 0 -3.407266 1.134521 -0.385684 10 1 0 -3.407162 -1.134635 -0.385956 11 1 0 -1.561767 -2.509624 0.612242 12 1 0 -0.309787 -1.225356 2.341485 13 6 0 1.188350 0.672718 -1.403090 14 6 0 2.507023 0.000019 0.342595 15 6 0 1.188368 -0.672746 -1.403078 16 1 0 0.733232 1.449589 -1.976260 17 1 0 3.601617 0.000032 0.273452 18 1 0 2.075390 0.000024 1.352631 19 1 0 0.733273 -1.449640 -1.976235 20 8 0 2.002143 1.166873 -0.371972 21 8 0 2.002172 -1.166861 -0.371949 22 1 0 -1.986112 -1.136843 -1.438250 23 1 0 -1.986405 1.136948 -1.438231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.502112 1.499688 0.000000 4 C 2.918269 2.575712 1.543053 0.000000 5 C 2.439913 2.841918 2.575712 1.499688 0.000000 6 C 1.461859 2.439913 2.918268 2.502112 1.341154 7 H 1.087716 2.127875 3.500178 4.004101 3.390070 8 H 2.126844 1.088803 2.192122 3.542649 3.930621 9 H 3.212927 2.128896 1.110938 2.176147 3.313695 10 H 3.693356 3.313816 2.176144 1.110937 2.128906 11 H 3.443965 3.930621 3.542649 2.192122 1.088803 12 H 2.183053 3.390070 4.004101 3.500178 2.127875 13 C 3.615633 3.497472 3.673008 3.945428 4.007017 14 C 3.675073 4.315675 4.992425 4.992364 4.315717 15 C 3.878107 4.007005 3.945535 3.672929 3.497508 16 H 3.953898 3.469714 3.511302 4.099044 4.503154 17 H 4.722071 5.363442 6.055650 6.055587 5.363489 18 H 3.054016 3.967786 4.852686 4.852643 3.967826 19 H 4.457766 4.503164 4.099172 3.511240 3.469758 20 O 3.499252 3.706899 4.380752 4.774034 4.513720 21 O 3.956817 4.513702 4.774126 4.380701 3.706955 22 H 3.700872 3.316662 2.177286 1.109951 2.130421 23 H 3.220755 2.130431 1.109949 2.177283 3.316782 6 7 8 9 10 6 C 0.000000 7 H 2.183053 0.000000 8 H 3.443965 2.491401 0.000000 9 H 3.693216 4.127988 2.508545 0.000000 10 H 3.213012 4.754202 4.205076 2.269157 0.000000 11 H 2.126844 4.302069 5.019245 4.204940 2.508481 12 H 1.087716 2.450711 4.302070 4.754035 4.128062 13 C 3.878138 4.070728 3.872754 4.729490 5.041807 14 C 3.675124 3.664776 4.788023 6.065996 6.065955 15 C 3.615675 4.457372 4.663852 5.041940 4.729352 16 H 4.457782 4.447499 3.618056 4.446676 5.133239 17 H 4.722124 4.590881 5.750866 7.130636 7.130587 18 H 3.054065 2.857924 4.480477 5.862452 5.862467 19 H 3.953941 5.185117 5.257611 5.133401 4.446506 20 O 3.956853 3.565170 3.933497 5.409523 5.878581 21 O 3.499307 4.292985 5.214030 5.878653 5.409448 22 H 3.220672 4.761955 4.204890 2.878658 1.768250 23 H 3.701009 4.135806 2.503757 1.768250 2.878528 11 12 13 14 15 11 H 0.000000 12 H 2.491401 0.000000 13 C 4.663905 4.457459 0.000000 14 C 4.788117 3.664905 2.288851 0.000000 15 C 3.872838 4.070822 1.345464 2.288851 0.000000 16 H 5.257635 5.185185 1.067326 3.259551 2.244993 17 H 5.750972 4.591015 3.014491 1.096775 3.014491 18 H 4.480560 2.858051 2.972097 1.098399 2.972097 19 H 3.618146 4.447582 2.244993 3.259551 1.067326 20 O 5.214092 4.293091 1.403443 1.458444 2.260444 21 O 3.933611 3.565291 2.260444 1.458443 1.403443 22 H 2.503820 4.135734 3.654170 4.965091 3.208418 23 H 4.205026 4.762120 3.208710 4.965365 3.654506 16 17 18 19 20 16 H 0.000000 17 H 3.923016 0.000000 18 H 3.870936 1.869223 0.000000 19 H 2.899230 3.923014 3.870937 0.000000 20 O 2.064898 2.082404 2.083545 3.321119 0.000000 21 O 3.321119 2.082404 2.083545 2.064897 2.333734 22 H 3.791295 5.953581 5.057399 2.789682 4.727603 23 H 2.789919 5.953858 5.057637 3.791640 4.128719 21 22 23 21 O 0.000000 22 H 4.128475 0.000000 23 H 4.727921 2.273791 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388870 0.7712965 0.7488375 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7272721291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCPM6.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) = -0.561796401876E-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=1.11D-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 -0.000110139 0.000000029 0.000054407 2 6 -0.000106769 0.000000289 0.000051137 3 6 -0.000095513 0.000000196 0.000043127 4 6 -0.000095020 -0.000000232 0.000042763 5 6 -0.000107010 -0.000000275 0.000051272 6 6 -0.000110398 -0.000000015 0.000054601 7 1 -0.000009708 0.000000036 0.000004734 8 1 -0.000009216 -0.000000054 0.000004496 9 1 -0.000007652 -0.000000065 0.000002553 10 1 -0.000007545 0.000000024 0.000002407 11 1 -0.000009269 0.000000063 0.000004532 12 1 -0.000009771 -0.000000029 0.000004768 13 6 0.000162162 0.000000256 -0.000081698 14 6 0.000060101 -0.000000007 -0.000019611 15 6 0.000162195 -0.000000274 -0.000081724 16 1 0.000018232 -0.000001505 -0.000006730 17 1 -0.000002123 0.000000000 0.000003882 18 1 0.000003460 -0.000000002 -0.000010762 19 1 0.000018238 0.000001509 -0.000006730 20 8 0.000135610 -0.000004781 -0.000062975 21 8 0.000135675 0.000004765 -0.000063012 22 1 -0.000007698 0.000000166 0.000004304 23 1 -0.000007840 -0.000000093 0.000004259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162195 RMS 0.000053374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014356988 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.60302 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001295 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05003 -11.60302 2 -0.04999 -11.34514 3 -0.04994 -11.08726 4 -0.04989 -10.82938 5 -0.04983 -10.57150 6 -0.04975 -10.31362 7 -0.04966 -10.05574 8 -0.04956 -9.79786 9 -0.04945 -9.53998 10 -0.04931 -9.28210 11 -0.04916 -9.02423 12 -0.04899 -8.76635 13 -0.04880 -8.50848 14 -0.04858 -8.25060 15 -0.04833 -7.99273 16 -0.04806 -7.73486 17 -0.04776 -7.47699 18 -0.04741 -7.21912 19 -0.04704 -6.96126 20 -0.04661 -6.70340 21 -0.04615 -6.44556 22 -0.04563 -6.18772 23 -0.04505 -5.92989 24 -0.04440 -5.67206 25 -0.04368 -5.41423 26 -0.04288 -5.15641 27 -0.04198 -4.89858 28 -0.04098 -4.64075 29 -0.03986 -4.38291 30 -0.03860 -4.12507 31 -0.03721 -3.86723 32 -0.03565 -3.60938 33 -0.03392 -3.35152 34 -0.03201 -3.09367 35 -0.02991 -2.83582 36 -0.02760 -2.57797 37 -0.02508 -2.32013 38 -0.02235 -2.06229 39 -0.01940 -1.80447 40 -0.01627 -1.54665 41 -0.01298 -1.28885 42 -0.00962 -1.03106 43 -0.00631 -0.77328 44 -0.00328 -0.51552 45 -0.00096 -0.25777 46 0.00000 0.00000 47 -0.00121 0.25787 48 -0.00504 0.51569 49 -0.01117 0.77352 50 -0.01888 1.03134 51 -0.02757 1.28916 52 -0.03680 1.54699 53 -0.04625 1.80481 54 -0.05569 2.06265 55 -0.06490 2.32049 56 -0.07367 2.57832 57 -0.08182 2.83616 58 -0.08913 3.09398 59 -0.09538 3.35176 60 -0.10035 3.60942 61 -0.10388 3.86661 62 -0.10600 4.12184 63 -0.10712 4.37501 64 -0.10766 4.63007 65 -0.10785 4.87041 66 -0.10790 5.12161 -------------------------------------------------------------------------- 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 -0.882607 0.730929 1.560109 2 6 0 -1.557926 1.420958 0.629250 3 6 0 -2.359866 0.771525 -0.458956 4 6 0 -2.359786 -0.771528 -0.459014 5 6 0 -1.557955 -1.420960 0.629273 6 6 0 -0.882643 -0.730930 1.560136 7 1 0 -0.309689 1.225356 2.341411 8 1 0 -1.561686 2.509621 0.612179 9 1 0 -3.407266 1.134521 -0.385684 10 1 0 -3.407162 -1.134635 -0.385956 11 1 0 -1.561767 -2.509624 0.612242 12 1 0 -0.309787 -1.225356 2.341485 13 6 0 1.188350 0.672718 -1.403090 14 6 0 2.507023 0.000019 0.342595 15 6 0 1.188368 -0.672746 -1.403078 16 1 0 0.733232 1.449589 -1.976260 17 1 0 3.601617 0.000032 0.273452 18 1 0 2.075390 0.000024 1.352631 19 1 0 0.733273 -1.449640 -1.976235 20 8 0 2.002143 1.166873 -0.371972 21 8 0 2.002172 -1.166861 -0.371949 22 1 0 -1.986112 -1.136843 -1.438250 23 1 0 -1.986405 1.136948 -1.438231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.502112 1.499688 0.000000 4 C 2.918269 2.575712 1.543053 0.000000 5 C 2.439913 2.841918 2.575712 1.499688 0.000000 6 C 1.461859 2.439913 2.918268 2.502112 1.341154 7 H 1.087716 2.127875 3.500178 4.004101 3.390070 8 H 2.126844 1.088803 2.192122 3.542649 3.930621 9 H 3.212927 2.128896 1.110938 2.176147 3.313695 10 H 3.693356 3.313816 2.176144 1.110937 2.128906 11 H 3.443965 3.930621 3.542649 2.192122 1.088803 12 H 2.183053 3.390070 4.004101 3.500178 2.127875 13 C 3.615633 3.497472 3.673008 3.945428 4.007017 14 C 3.675073 4.315675 4.992425 4.992364 4.315717 15 C 3.878107 4.007005 3.945535 3.672929 3.497508 16 H 3.953898 3.469714 3.511302 4.099044 4.503154 17 H 4.722071 5.363442 6.055650 6.055587 5.363489 18 H 3.054016 3.967786 4.852686 4.852643 3.967826 19 H 4.457766 4.503164 4.099172 3.511240 3.469758 20 O 3.499252 3.706899 4.380752 4.774034 4.513720 21 O 3.956817 4.513702 4.774126 4.380701 3.706955 22 H 3.700872 3.316662 2.177286 1.109951 2.130421 23 H 3.220755 2.130431 1.109949 2.177283 3.316782 6 7 8 9 10 6 C 0.000000 7 H 2.183053 0.000000 8 H 3.443965 2.491401 0.000000 9 H 3.693216 4.127988 2.508545 0.000000 10 H 3.213012 4.754202 4.205076 2.269157 0.000000 11 H 2.126844 4.302069 5.019245 4.204940 2.508481 12 H 1.087716 2.450711 4.302070 4.754035 4.128062 13 C 3.878138 4.070728 3.872754 4.729490 5.041807 14 C 3.675124 3.664776 4.788023 6.065996 6.065955 15 C 3.615675 4.457372 4.663852 5.041940 4.729352 16 H 4.457782 4.447499 3.618056 4.446676 5.133239 17 H 4.722124 4.590881 5.750866 7.130636 7.130587 18 H 3.054065 2.857924 4.480477 5.862452 5.862467 19 H 3.953941 5.185117 5.257611 5.133401 4.446506 20 O 3.956853 3.565170 3.933497 5.409523 5.878581 21 O 3.499307 4.292985 5.214030 5.878653 5.409448 22 H 3.220672 4.761955 4.204890 2.878658 1.768250 23 H 3.701009 4.135806 2.503757 1.768250 2.878528 11 12 13 14 15 11 H 0.000000 12 H 2.491401 0.000000 13 C 4.663905 4.457459 0.000000 14 C 4.788117 3.664905 2.288851 0.000000 15 C 3.872838 4.070822 1.345464 2.288851 0.000000 16 H 5.257635 5.185185 1.067326 3.259551 2.244993 17 H 5.750972 4.591015 3.014491 1.096775 3.014491 18 H 4.480560 2.858051 2.972097 1.098399 2.972097 19 H 3.618146 4.447582 2.244993 3.259551 1.067326 20 O 5.214092 4.293091 1.403443 1.458444 2.260444 21 O 3.933611 3.565291 2.260444 1.458443 1.403443 22 H 2.503820 4.135734 3.654170 4.965091 3.208418 23 H 4.205026 4.762120 3.208710 4.965365 3.654506 16 17 18 19 20 16 H 0.000000 17 H 3.923016 0.000000 18 H 3.870936 1.869223 0.000000 19 H 2.899230 3.923014 3.870937 0.000000 20 O 2.064898 2.082404 2.083545 3.321119 0.000000 21 O 3.321119 2.082404 2.083545 2.064897 2.333734 22 H 3.791295 5.953581 5.057399 2.789682 4.727603 23 H 2.789919 5.953858 5.057637 3.791640 4.128719 21 22 23 21 O 0.000000 22 H 4.128475 0.000000 23 H 4.727921 2.273791 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388870 0.7712965 0.7488375 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20493 0.20647 0.21213 0.21676 0.21719 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.01107 0.34784 0.00273 -0.07698 0.40374 2 1PX 0.00226 -0.07035 0.00040 -0.00209 0.00951 3 1PY -0.00207 -0.04418 0.00192 0.01374 -0.07111 4 1PZ -0.00342 -0.09678 -0.00130 -0.00298 0.01227 5 2 C 1S 0.00802 0.36478 0.00432 -0.01897 0.07199 6 1PX 0.00263 0.00146 0.00133 -0.01910 0.13447 7 1PY -0.00304 -0.11731 0.00002 0.00814 -0.03220 8 1PZ -0.00024 0.00293 -0.00042 -0.03181 0.18315 9 3 C 1S 0.00658 0.37396 0.00219 0.05263 -0.38714 10 1PX 0.00232 0.04810 0.00091 -0.00350 0.04710 11 1PY -0.00092 -0.05369 0.00134 -0.00912 0.07166 12 1PZ 0.00071 0.06477 0.00016 -0.01471 0.06332 13 4 C 1S 0.00658 0.37396 -0.00219 0.05264 -0.38714 14 1PX 0.00232 0.04809 -0.00091 -0.00349 0.04710 15 1PY 0.00092 0.05369 0.00134 0.00911 -0.07166 16 1PZ 0.00071 0.06477 -0.00016 -0.01471 0.06331 17 5 C 1S 0.00802 0.36478 -0.00432 -0.01896 0.07199 18 1PX 0.00263 0.00147 -0.00133 -0.01910 0.13446 19 1PY 0.00304 0.11731 0.00002 -0.00814 0.03220 20 1PZ -0.00024 0.00292 0.00042 -0.03181 0.18315 21 6 C 1S 0.01107 0.34784 -0.00273 -0.07697 0.40374 22 1PX 0.00226 -0.07034 -0.00040 -0.00210 0.00951 23 1PY 0.00207 0.04418 0.00192 -0.01374 0.07111 24 1PZ -0.00342 -0.09678 0.00130 -0.00298 0.01227 25 7 H 1S 0.00528 0.10446 0.00169 -0.03547 0.17666 26 8 H 1S 0.00271 0.11666 0.00226 -0.00414 0.01542 27 9 H 1S 0.00199 0.14330 0.00080 0.02347 -0.18360 28 10 H 1S 0.00199 0.14329 -0.00080 0.02347 -0.18360 29 11 H 1S 0.00271 0.11666 -0.00226 -0.00414 0.01542 30 12 H 1S 0.00528 0.10446 -0.00169 -0.03546 0.17666 31 13 C 1S 0.30206 0.00782 0.15622 0.46106 0.07843 32 1PX 0.11221 -0.01233 0.09017 -0.03908 -0.00652 33 1PY -0.07656 -0.00205 0.11882 -0.12813 -0.02537 34 1PZ 0.14332 -0.00382 0.11455 -0.05393 -0.00838 35 14 C 1S 0.32723 -0.00994 0.00000 -0.41513 -0.06453 36 1PX -0.11574 0.00001 0.00000 -0.01898 -0.00775 37 1PY 0.00000 0.00000 0.24489 0.00000 0.00000 38 1PZ -0.15866 0.00868 0.00000 -0.02050 0.00563 39 15 C 1S 0.30206 0.00782 -0.15622 0.46106 0.07843 40 1PX 0.11220 -0.01233 -0.09017 -0.03908 -0.00652 41 1PY 0.07657 0.00205 0.11882 0.12813 0.02537 42 1PZ 0.14332 -0.00382 -0.11455 -0.05393 -0.00838 43 16 H 1S 0.06510 0.00895 0.06387 0.19029 0.02879 44 17 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03225 45 18 H 1S 0.10179 0.00387 0.00000 -0.18798 -0.01637 46 19 H 1S 0.06510 0.00895 -0.06387 0.19029 0.02879 47 20 O 1S 0.47986 -0.01982 0.62720 -0.14665 -0.03503 48 1PX -0.04677 -0.00367 -0.04447 -0.15840 -0.02931 49 1PY -0.21683 0.00590 -0.09023 0.05707 0.00858 50 1PZ -0.05244 0.00033 -0.05108 -0.21035 -0.03305 51 21 O 1S 0.47986 -0.01982 -0.62720 -0.14665 -0.03503 52 1PX -0.04677 -0.00367 0.04448 -0.15840 -0.02931 53 1PY 0.21683 -0.00590 -0.09023 -0.05708 -0.00858 54 1PZ -0.05244 0.00033 0.05108 -0.21035 -0.03305 55 22 H 1S 0.00405 0.14407 -0.00196 0.03237 -0.18353 56 23 H 1S 0.00405 0.14406 0.00196 0.03236 -0.18353 6 7 8 9 10 O O O O O Eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 1 1 C 1S 0.26343 -0.00832 -0.05093 -0.28164 -0.21204 2 1PX -0.06412 0.01026 0.00249 -0.00153 -0.13942 3 1PY 0.17956 -0.00211 -0.03244 -0.17859 0.24012 4 1PZ -0.08824 0.00485 0.00042 -0.00121 -0.19117 5 2 C 1S 0.46847 -0.01452 -0.01574 -0.03388 0.36167 6 1PX 0.01539 0.00010 -0.02605 -0.18624 -0.01134 7 1PY -0.00240 0.00154 0.00274 0.01447 0.14443 8 1PZ 0.02188 -0.00552 -0.04367 -0.25388 -0.01587 9 3 C 1S 0.23704 0.00258 0.05155 0.35241 -0.14035 10 1PX 0.04979 -0.00012 -0.00119 -0.02136 0.11405 11 1PY 0.14267 -0.00207 0.02806 0.19319 0.16556 12 1PZ 0.06720 -0.00822 -0.00953 -0.02915 0.15547 13 4 C 1S -0.23705 0.00259 -0.05155 -0.35241 -0.14035 14 1PX -0.04979 -0.00012 0.00118 0.02133 0.11405 15 1PY 0.14267 0.00207 0.02806 0.19319 -0.16556 16 1PZ -0.06720 -0.00822 0.00954 0.02916 0.15547 17 5 C 1S -0.46847 -0.01452 0.01575 0.03388 0.36167 18 1PX -0.01539 0.00010 0.02604 0.18622 -0.01134 19 1PY -0.00240 -0.00154 0.00274 0.01447 -0.14443 20 1PZ -0.02187 -0.00553 0.04367 0.25389 -0.01587 21 6 C 1S -0.26342 -0.00832 0.05092 0.28164 -0.21204 22 1PX 0.06412 0.01026 -0.00249 0.00152 -0.13943 23 1PY 0.17956 0.00212 -0.03244 -0.17859 -0.24012 24 1PZ 0.08823 0.00485 -0.00042 0.00122 -0.19117 25 7 H 1S 0.11285 0.00234 -0.03061 -0.17395 -0.15868 26 8 H 1S 0.21452 -0.00578 -0.00432 -0.00300 0.25140 27 9 H 1S 0.10845 0.00061 0.02824 0.20240 -0.08878 28 10 H 1S -0.10845 0.00061 -0.02824 -0.20240 -0.08879 29 11 H 1S -0.21452 -0.00578 0.00432 0.00300 0.25140 30 12 H 1S -0.11285 0.00234 0.03061 0.17394 -0.15868 31 13 C 1S 0.00633 0.20704 0.35290 -0.05649 0.00127 32 1PX -0.00458 -0.10095 -0.00771 -0.00121 0.00063 33 1PY 0.00503 -0.21836 0.25879 -0.04129 -0.00595 34 1PZ -0.00106 -0.12491 -0.01221 -0.00062 -0.00285 35 14 C 1S -0.00001 0.48699 0.00000 0.00000 0.01462 36 1PX 0.00000 0.07393 0.00000 0.00000 0.01316 37 1PY -0.00580 0.00000 -0.29338 0.04963 0.00000 38 1PZ 0.00000 0.10403 0.00000 0.00000 -0.01250 39 15 C 1S -0.00632 0.20704 -0.35289 0.05649 0.00128 40 1PX 0.00458 -0.10096 0.00770 0.00121 0.00063 41 1PY 0.00503 0.21835 0.25879 -0.04129 0.00595 42 1PZ 0.00106 -0.12491 0.01220 0.00062 -0.00285 43 16 H 1S 0.00840 0.07407 0.27248 -0.03987 -0.00101 44 17 H 1S 0.00000 0.25439 0.00000 0.00000 0.01472 45 18 H 1S 0.00000 0.25276 0.00000 0.00000 -0.01193 46 19 H 1S -0.00840 0.07407 -0.27248 0.03987 -0.00101 47 20 O 1S -0.00948 -0.36202 -0.13712 0.02248 -0.00643 48 1PX -0.00446 0.09278 -0.23858 0.04219 0.00991 49 1PY 0.00208 -0.17294 0.06397 -0.01069 -0.00888 50 1PZ -0.00245 0.13025 -0.31316 0.05246 0.00176 51 21 O 1S 0.00947 -0.36202 0.13712 -0.02249 -0.00643 52 1PX 0.00445 0.09277 0.23858 -0.04218 0.00991 53 1PY 0.00208 0.17294 0.06398 -0.01068 0.00888 54 1PZ 0.00245 0.13024 0.31316 -0.05246 0.00176 55 22 H 1S -0.10923 0.00711 -0.03650 -0.20336 -0.08990 56 23 H 1S 0.10924 0.00710 0.03650 0.20336 -0.08990 11 12 13 14 15 O O O O O Eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 1 1 C 1S 0.00032 -0.01948 0.03674 0.23652 0.00585 2 1PX 0.02911 -0.16575 0.09648 0.11385 0.03337 3 1PY 0.02283 -0.15532 0.11171 0.11175 0.00231 4 1PZ 0.02326 -0.19654 0.17466 0.15611 -0.02225 5 2 C 1S 0.00339 -0.02456 0.01277 -0.23949 -0.00140 6 1PX 0.01241 -0.01785 -0.00346 0.05198 0.06082 7 1PY 0.04076 -0.27825 0.20979 -0.20336 0.00511 8 1PZ -0.00714 0.00002 0.02895 0.07284 -0.03436 9 3 C 1S -0.00690 -0.00574 0.00697 0.18561 -0.00401 10 1PX 0.01181 0.08853 -0.10881 -0.12162 0.15205 11 1PY 0.02257 -0.12488 0.09066 0.06267 0.00376 12 1PZ -0.03647 0.14837 -0.10216 -0.16794 -0.12565 13 4 C 1S -0.00690 -0.00574 0.00698 -0.18561 -0.00411 14 1PX 0.01181 0.08852 -0.10881 0.12121 0.15213 15 1PY -0.02256 0.12487 -0.09067 0.06267 -0.00370 16 1PZ -0.03647 0.14837 -0.10217 0.16825 -0.12555 17 5 C 1S 0.00339 -0.02456 0.01277 0.23950 -0.00127 18 1PX 0.01242 -0.01784 -0.00347 -0.05213 0.06080 19 1PY 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0.00006 -0.25717 39 15 C 1S 0.09837 0.01494 -0.00168 -0.01378 0.00786 40 1PX -0.16846 0.07270 0.14106 0.01704 -0.19992 41 1PY -0.28957 -0.01421 0.02540 0.00950 0.20705 42 1PZ -0.20511 -0.11355 -0.10685 0.01919 -0.21917 43 16 H 1S 0.30055 0.03202 -0.01383 0.02574 0.04020 44 17 H 1S 0.17515 0.21536 0.24233 0.00002 -0.20437 45 18 H 1S 0.18111 -0.19498 -0.27116 0.00005 -0.19257 46 19 H 1S 0.30056 0.03202 -0.01383 -0.02574 0.04018 47 20 O 1S 0.18728 0.02837 -0.00171 -0.00645 0.15839 48 1PX 0.02020 0.20858 0.26242 0.01366 0.24221 49 1PY 0.32948 0.03223 -0.01852 -0.00869 0.01209 50 1PZ 0.03953 -0.12439 -0.18697 0.02577 0.33526 51 21 O 1S 0.18728 0.02837 -0.00171 0.00642 0.15839 52 1PX 0.02021 0.20858 0.26242 -0.01373 0.24220 53 1PY -0.32948 -0.03222 0.01853 -0.00872 -0.01208 54 1PZ 0.03953 -0.12439 -0.18697 -0.02584 0.33524 55 22 H 1S 0.03157 -0.09931 0.05903 -0.17683 0.11426 56 23 H 1S 0.03156 -0.09933 0.05905 0.17657 0.11435 16 17 18 19 20 O O O O O Eigenvalues -- -0.57441 -0.57337 -0.53426 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0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.97838 42 1PZ 0.00000 0.93527 43 16 H 1S 0.00000 0.00000 0.81485 44 17 H 1S 0.00000 0.00000 0.00000 0.86991 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.86752 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.81485 47 20 O 1S 0.00000 1.85888 48 1PX 0.00000 0.00000 1.65942 49 1PY 0.00000 0.00000 0.00000 1.38851 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.48984 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 O 1S 1.85888 52 1PX 0.00000 1.65942 53 1PY 0.00000 0.00000 1.38850 54 1PZ 0.00000 0.00000 0.00000 1.48984 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86664 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86664 Gross orbital populations: 1 1 1 C 1S 1.10235 2 1PX 1.03221 3 1PY 0.99129 4 1PZ 1.03718 5 2 C 1S 1.11203 6 1PX 0.98491 7 1PY 1.05146 8 1PZ 0.97916 9 3 C 1S 1.08208 10 1PX 1.10470 11 1PY 0.99710 12 1PZ 1.07101 13 4 C 1S 1.08208 14 1PX 1.10470 15 1PY 0.99710 16 1PZ 1.07100 17 5 C 1S 1.11203 18 1PX 0.98491 19 1PY 1.05146 20 1PZ 0.97916 21 6 C 1S 1.10235 22 1PX 1.03221 23 1PY 0.99129 24 1PZ 1.03719 25 7 H 1S 0.85998 26 8 H 1S 0.86607 27 9 H 1S 0.86162 28 10 H 1S 0.86163 29 11 H 1S 0.86607 30 12 H 1S 0.85998 31 13 C 1S 1.11921 32 1PX 0.98863 33 1PY 0.97837 34 1PZ 0.93527 35 14 C 1S 1.12958 36 1PX 1.02292 37 1PY 0.69040 38 1PZ 0.95410 39 15 C 1S 1.11921 40 1PX 0.98863 41 1PY 0.97838 42 1PZ 0.93527 43 16 H 1S 0.81485 44 17 H 1S 0.86991 45 18 H 1S 0.86752 46 19 H 1S 0.81485 47 20 O 1S 1.85888 48 1PX 1.65942 49 1PY 1.38851 50 1PZ 1.48984 51 21 O 1S 1.85888 52 1PX 1.65942 53 1PY 1.38850 54 1PZ 1.48984 55 22 H 1S 0.86664 56 23 H 1S 0.86664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163045 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127562 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254878 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254877 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127562 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163044 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859978 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861624 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861627 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866069 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859978 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.021480 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.797009 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.021482 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.814848 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.869915 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867524 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.814848 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.396648 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.396647 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866642 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866643 Mulliken charges: 1 1 C -0.163045 2 C -0.127562 3 C -0.254878 4 C -0.254877 5 C -0.127562 6 C -0.163044 7 H 0.140022 8 H 0.133932 9 H 0.138376 10 H 0.138373 11 H 0.133931 12 H 0.140022 13 C -0.021480 14 C 0.202991 15 C -0.021482 16 H 0.185152 17 H 0.130085 18 H 0.132476 19 H 0.185152 20 O -0.396648 21 O -0.396647 22 H 0.133358 23 H 0.133357 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023023 2 C 0.006370 3 C 0.016855 4 C 0.016854 5 C 0.006369 6 C -0.023023 13 C 0.163672 14 C 0.465552 15 C 0.163669 20 O -0.396648 21 O -0.396647 APT charges: 1 1 C -0.163045 2 C -0.127562 3 C -0.254878 4 C -0.254877 5 C -0.127562 6 C -0.163044 7 H 0.140022 8 H 0.133932 9 H 0.138376 10 H 0.138373 11 H 0.133931 12 H 0.140022 13 C -0.021480 14 C 0.202991 15 C -0.021482 16 H 0.185152 17 H 0.130085 18 H 0.132476 19 H 0.185152 20 O -0.396648 21 O -0.396647 22 H 0.133358 23 H 0.133357 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023023 2 C 0.006370 3 C 0.016855 4 C 0.016854 5 C 0.006369 6 C -0.023023 13 C 0.163672 14 C 0.465552 15 C 0.163669 20 O -0.396648 21 O -0.396647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= 0.0000 Z= -0.8205 Tot= 1.1978 N-N= 3.607272721291D+02 E-N=-6.454676528502D+02 KE=-3.713609103931D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008460 2 O -1.071746 -1.115336 3 O -1.066924 -0.858715 4 O -0.975834 -0.928202 5 O -0.953994 -0.994819 6 O -0.948975 -0.985811 7 O -0.881860 -0.795643 8 O -0.810620 -0.722670 9 O -0.798771 -0.821168 10 O -0.760232 -0.786401 11 O -0.656945 -0.597408 12 O -0.633785 -0.622468 13 O -0.627014 -0.593538 14 O -0.588648 -0.651773 15 O -0.578642 -0.479474 16 O -0.574407 -0.507424 17 O -0.573374 -0.582834 18 O -0.534260 -0.496546 19 O -0.510704 -0.533132 20 O -0.503300 -0.436536 21 O -0.490193 -0.324363 22 O -0.485268 -0.506573 23 O -0.462854 -0.440252 24 O -0.462759 -0.485186 25 O -0.457232 -0.317049 26 O -0.428376 -0.446913 27 O -0.417009 -0.443574 28 O -0.412678 -0.450065 29 O -0.321351 -0.379977 30 O -0.316963 -0.255734 31 V 0.022880 -0.301517 32 V 0.032189 -0.251490 33 V 0.054580 -0.180186 34 V 0.076582 -0.141255 35 V 0.082435 -0.261575 36 V 0.104517 -0.126046 37 V 0.145732 -0.211859 38 V 0.152717 -0.222086 39 V 0.157019 -0.099338 40 V 0.169962 -0.200894 41 V 0.170991 -0.218040 42 V 0.179716 -0.268846 43 V 0.182635 -0.196443 44 V 0.187450 -0.243365 45 V 0.194274 -0.268779 46 V 0.204925 -0.217732 47 V 0.206470 -0.247367 48 V 0.212130 -0.215998 49 V 0.216763 -0.259482 50 V 0.217194 -0.243563 51 V 0.221946 -0.265443 52 V 0.228780 -0.257969 53 V 0.232440 -0.255521 54 V 0.236016 -0.236383 55 V 0.242284 -0.194119 56 V 0.242383 -0.226676 Total kinetic energy from orbitals=-3.713609103931D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.452 0.000 77.951 24.594 0.000 53.047 This type of calculation cannot be archived. BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 1 hours 37 minutes 47.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 14:12:58 2017.