Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6556. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2 \Endo\hnt14_IRCendotsPM6I.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=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=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40386 0.00006 0.32815 C -0.62246 -0.69974 -0.95586 C -0.62241 0.69962 -0.95593 H -2.23747 0.00011 1.41333 H -0.29527 -1.41447 -1.68658 H -0.29514 1.41425 -1.68671 H -3.44944 0.00007 -0.00429 O -1.7491 1.16426 -0.24396 O -1.74917 -1.16425 -0.24384 C 0.60027 0.70408 1.45249 C 0.99056 1.35669 0.29089 C 0.99043 -1.35666 0.29108 C 0.60021 -0.70385 1.45259 H 0.13854 1.24959 2.2702 H 0.13842 -1.2492 2.27037 C 2.08102 0.77119 -0.57426 H 2.0185 1.15683 -1.60863 H 3.05458 1.1368 -0.18252 C 2.08095 -0.77138 -0.57414 H 2.01842 -1.15717 -1.60846 H 3.05447 -1.13701 -0.18232 H 0.83601 -2.43005 0.18909 H 0.83627 2.43009 0.18876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403862 0.000059 0.328151 2 6 0 -0.622461 -0.699742 -0.955860 3 6 0 -0.622414 0.699619 -0.955928 4 1 0 -2.237470 0.000109 1.413325 5 1 0 -0.295272 -1.414469 -1.686579 6 1 0 -0.295138 1.414245 -1.686707 7 1 0 -3.449438 0.000074 -0.004291 8 8 0 -1.749095 1.164263 -0.243955 9 8 0 -1.749167 -1.164246 -0.243836 10 6 0 0.600273 0.704084 1.452487 11 6 0 0.990562 1.356693 0.290892 12 6 0 0.990425 -1.356662 0.291081 13 6 0 0.600212 -0.703854 1.452589 14 1 0 0.138538 1.249593 2.270196 15 1 0 0.138421 -1.249203 2.270373 16 6 0 2.081016 0.771185 -0.574258 17 1 0 2.018495 1.156827 -1.608626 18 1 0 3.054582 1.136796 -0.182516 19 6 0 2.080950 -0.771377 -0.574141 20 1 0 2.018419 -1.157168 -1.608455 21 1 0 3.054473 -1.137013 -0.182317 22 1 0 0.836012 -2.430050 0.189090 23 1 0 0.836270 2.430086 0.188758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304733 0.000000 3 C 2.304734 1.399361 0.000000 4 H 1.097857 2.951454 2.951454 0.000000 5 H 3.241324 1.073237 2.260584 3.922062 0.000000 6 H 3.241341 2.260579 1.073237 3.922070 2.828714 7 H 1.097154 3.063825 3.063828 1.865074 3.844449 8 O 1.453064 2.291425 1.411457 2.083349 3.293118 9 O 1.453066 1.411456 2.291428 2.083349 2.063475 10 C 3.283993 3.044001 2.701008 2.924021 3.891530 11 C 3.655675 2.895714 2.141961 3.677005 3.639107 12 C 3.655578 2.141917 2.895613 3.676896 2.359555 13 C 3.283948 2.701032 3.043929 2.923960 3.340844 14 H 3.434628 3.845317 3.359970 2.817952 4.789727 15 H 3.434543 3.359974 3.845230 2.817831 3.984077 16 C 4.639300 3.101296 2.731177 4.816053 3.414833 17 H 4.964520 3.293570 2.758524 5.346347 3.459936 18 H 5.598889 4.182293 3.782802 5.643100 4.471318 19 C 4.639265 2.731167 3.101253 4.816011 2.701392 20 H 4.964493 2.758508 3.293546 5.346310 2.329265 21 H 5.598833 3.782779 4.182247 5.643029 3.682469 22 H 4.052351 2.536143 3.637705 4.104962 2.414403 23 H 4.052520 3.637839 2.536253 4.105147 4.424690 6 7 8 9 10 6 H 0.000000 7 H 3.844478 0.000000 8 O 2.063496 2.074594 0.000000 9 O 3.293128 2.074595 2.328509 0.000000 10 C 3.340753 4.360962 2.934146 3.447903 0.000000 11 C 2.359499 4.652005 2.798001 3.761274 1.388354 12 C 3.638989 4.651920 3.761156 2.797950 2.397448 13 C 3.891423 4.360926 3.447806 2.934178 1.407938 14 H 3.984001 4.428110 3.145059 3.963635 1.086014 15 H 4.789615 4.428038 3.963506 3.145068 2.167389 16 C 2.701329 5.612967 3.864371 4.304111 2.510936 17 H 2.329218 5.814659 4.007133 4.630908 3.403930 18 H 3.682417 6.605012 4.804148 5.326778 2.980622 19 C 3.414753 5.612937 4.304064 3.864356 2.911462 20 H 3.459889 5.814638 4.630882 4.007111 3.852890 21 H 4.471241 6.604962 5.326719 4.804111 3.476395 22 H 4.424559 4.930312 4.448527 2.910813 3.387409 23 H 2.414412 4.930468 2.910955 4.448690 2.152159 11 12 13 14 15 11 C 0.000000 12 C 2.713355 0.000000 13 C 2.397450 1.388353 0.000000 14 H 2.157559 3.381593 2.167390 0.000000 15 H 3.381595 2.157558 1.086014 2.498796 0.000000 16 C 1.510097 2.542820 2.911465 3.477501 3.993441 17 H 2.169046 3.314128 3.852882 4.311392 4.936628 18 H 2.129002 3.271448 3.476420 3.812064 4.495959 19 C 2.542815 1.510103 2.510932 3.993437 3.477499 20 H 3.314137 2.169057 3.403938 4.936637 4.311400 21 H 3.271426 2.129001 2.980594 4.495930 3.812038 22 H 3.791263 1.089223 2.152158 4.284536 2.492543 23 H 1.089224 3.791266 3.387414 2.492544 4.284540 16 17 18 19 20 16 C 0.000000 17 H 1.105688 0.000000 18 H 1.111289 1.762858 0.000000 19 C 1.542562 2.189071 2.177718 0.000000 20 H 2.189070 2.313995 2.892958 1.105690 0.000000 21 H 2.177718 2.892976 2.273809 1.111289 1.762862 22 H 3.518613 4.182790 4.216934 2.209884 2.499897 23 H 2.209873 2.499887 2.594485 3.518609 4.182803 21 22 23 21 H 0.000000 22 H 2.594505 0.000000 23 H 4.216908 4.860136 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533302 1.0815035 0.9943565 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.542640841251 0.000111493842 0.620115520233 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 -1.176280818402 -1.322320743678 -1.806313621380 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.176192001274 1.322088307363 -1.806442122757 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -4.228205530548 0.000205980148 2.670797186761 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 H5 Shell 5 S 6 bf 14 - 14 -0.557983214709 -2.672959033457 -3.187172411476 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.557729991408 2.672535734803 -3.187414296421 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 H7 Shell 7 S 6 bf 16 - 16 -6.518493132369 0.000139839734 -0.008108814836 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 O8 Shell 8 SP 6 bf 17 - 20 -3.305310530400 2.200138216652 -0.461008138748 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 O9 Shell 9 SP 6 bf 21 - 24 -3.305446590681 -2.200106091308 -0.460783261338 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 C10 Shell 10 SP 6 bf 25 - 28 1.134351574966 1.330525934547 2.744802641577 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 C11 Shell 11 SP 6 bf 29 - 32 1.871890897643 2.563778216403 0.549706214247 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 C12 Shell 12 SP 6 bf 33 - 36 1.871632005163 -2.563719634893 0.550063372486 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 C13 Shell 13 SP 6 bf 37 - 40 1.134236301672 -1.330091297536 2.744995393642 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 41 - 41 0.261798878998 2.361388547571 4.290048707972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 42 - 42 0.261577781040 -2.360651554379 4.290383189498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 3.932550318153 1.457328447789 -1.085190349619 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 47 - 47 3.814402750599 2.186086213128 -3.039862590239 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 48 - 48 5.772323430442 2.148233108960 -0.344905254870 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 C19 Shell 19 SP 6 bf 49 - 52 3.932425596228 -1.457691275207 -1.084969251661 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 H20 Shell 20 S 6 bf 53 - 53 3.814259131413 -2.186730609739 -3.039539447071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 5.772117450294 -2.148643179531 -0.344529199369 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 H22 Shell 22 S 6 bf 55 - 55 1.579833723806 -4.592128989219 0.357328314467 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 1.580321273148 4.592197019360 0.356700925391 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 382.1453320124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615377839364E-02 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95367 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52880 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06114 0.08347 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 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 -1.05741 -0.96428 -0.95367 1 1 C 1S 0.32742 -0.12256 0.00000 0.32576 0.30504 2 1PX 0.15187 -0.02442 0.00001 -0.02601 -0.03262 3 1PY -0.00001 0.00000 0.24857 0.00000 -0.00001 4 1PZ -0.11810 0.03800 -0.00001 0.03216 0.00050 5 2 C 1S 0.29773 0.08227 -0.15947 -0.34007 -0.26045 6 1PX -0.13707 0.09796 0.12178 -0.00284 0.00100 7 1PY 0.07175 0.01742 0.11266 -0.07172 -0.05843 8 1PZ 0.09574 -0.00357 -0.07639 0.05882 0.00782 9 3 C 1S 0.29773 0.08227 0.15946 -0.34006 -0.26043 10 1PX -0.13707 0.09796 -0.12178 -0.00283 0.00101 11 1PY -0.07174 -0.01742 0.11268 0.07173 0.05844 12 1PZ 0.09575 -0.00357 0.07638 0.05882 0.00781 13 4 H 1S 0.10655 -0.03310 0.00000 0.16310 0.12540 14 5 H 1S 0.07466 0.05561 -0.06661 -0.15761 -0.09795 15 6 H 1S 0.07466 0.05561 0.06660 -0.15761 -0.09793 16 7 H 1S 0.09841 -0.04773 0.00000 0.15048 0.14914 17 8 O 1S 0.46979 -0.14658 0.62342 0.04732 0.07252 18 1PX 0.06624 0.03277 0.06257 -0.16023 -0.15766 19 1PY -0.21022 0.05236 -0.08800 -0.04659 -0.05142 20 1PZ -0.02413 -0.00930 -0.02665 0.13809 0.10543 21 9 O 1S 0.46978 -0.14658 -0.62342 0.04733 0.07254 22 1PX 0.06625 0.03277 -0.06257 -0.16023 -0.15766 23 1PY 0.21021 -0.05237 -0.08800 0.04662 0.05144 24 1PZ -0.02415 -0.00929 0.02666 0.13809 0.10542 25 10 C 1S 0.07835 0.31889 0.02256 0.34737 -0.26090 26 1PX -0.00693 0.04182 -0.00276 -0.00626 0.03272 27 1PY -0.01519 -0.05628 0.01637 -0.08246 0.06032 28 1PZ -0.03270 -0.10650 -0.01277 0.00627 -0.00112 29 11 C 1S 0.07849 0.34276 0.04740 0.07196 -0.02298 30 1PX -0.01942 0.03423 -0.01569 -0.03922 0.12763 31 1PY -0.02806 -0.10655 0.00219 -0.03780 0.01316 32 1PZ -0.00058 0.01495 -0.00397 0.14891 -0.11336 33 12 C 1S 0.07850 0.34276 -0.04740 0.07194 -0.02308 34 1PX -0.01942 0.03424 0.01569 -0.03921 0.12763 35 1PY 0.02807 0.10654 0.00219 0.03782 -0.01318 36 1PZ -0.00058 0.01494 0.00397 0.14891 -0.11336 37 13 C 1S 0.07835 0.31889 -0.02256 0.34736 -0.26094 38 1PX -0.00693 0.04182 0.00276 -0.00625 0.03270 39 1PY 0.01519 0.05626 0.01637 0.08247 -0.06029 40 1PZ -0.03270 -0.10650 0.01277 0.00626 -0.00109 41 14 H 1S 0.02534 0.09111 0.01099 0.14481 -0.11110 42 15 H 1S 0.02535 0.09111 -0.01099 0.14480 -0.11112 43 16 C 1S 0.05198 0.35854 0.01637 -0.16233 0.36136 44 1PX -0.01964 -0.06177 -0.00807 -0.01089 0.05264 45 1PY -0.00819 -0.05601 0.01026 0.02747 -0.06885 46 1PZ 0.00953 0.05335 0.00312 0.05528 -0.03077 47 17 H 1S 0.02106 0.13601 0.00917 -0.09986 0.16257 48 18 H 1S 0.01689 0.13860 0.00628 -0.06366 0.16934 49 19 C 1S 0.05198 0.35853 -0.01637 -0.16233 0.36130 50 1PX -0.01964 -0.06176 0.00807 -0.01089 0.05266 51 1PY 0.00819 0.05602 0.01026 -0.02745 0.06887 52 1PZ 0.00953 0.05334 -0.00312 0.05528 -0.03079 53 20 H 1S 0.02107 0.13601 -0.00917 -0.09986 0.16255 54 21 H 1S 0.01689 0.13860 -0.00628 -0.06366 0.16932 55 22 H 1S 0.02764 0.10992 -0.02650 0.00900 -0.00933 56 23 H 1S 0.02764 0.10993 0.02649 0.00901 -0.00928 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 1 1 C 1S -0.00004 0.44577 0.00000 0.00000 0.03932 2 1PX 0.00000 -0.09703 0.00001 0.00000 -0.02293 3 1PY -0.06682 0.00001 0.28198 -0.06825 -0.00001 4 1PZ 0.00000 0.08246 -0.00001 0.00000 0.01776 5 2 C 1S -0.08321 0.24792 0.34474 -0.06169 -0.04214 6 1PX -0.05076 0.12912 -0.02469 0.01351 0.06121 7 1PY 0.05955 0.21363 -0.23461 0.04150 -0.08077 8 1PZ -0.00333 -0.09961 -0.04239 -0.01748 0.03664 9 3 C 1S 0.08328 0.24793 -0.34474 0.06170 -0.04212 10 1PX 0.05075 0.12911 0.02467 -0.01351 0.06121 11 1PY 0.05953 -0.21365 -0.23460 0.04150 0.08078 12 1PZ 0.00332 -0.09959 0.04241 0.01747 0.03663 13 4 H 1S -0.00002 0.23521 0.00000 0.00000 0.01923 14 5 H 1S -0.07483 0.10068 0.25991 -0.02606 0.01401 15 6 H 1S 0.07487 0.10068 -0.25990 0.02606 0.01403 16 7 H 1S -0.00002 0.23733 0.00000 0.00000 0.02863 17 8 O 1S -0.09230 -0.37004 0.11794 -0.03478 0.03687 18 1PX 0.05373 -0.09855 -0.30255 0.08127 -0.01435 19 1PY 0.02198 -0.16917 -0.06441 0.01490 0.03688 20 1PZ -0.02393 0.07998 0.23238 -0.04221 0.03674 21 9 O 1S 0.09230 -0.37004 -0.11794 0.03478 0.03687 22 1PX -0.05369 -0.09854 0.30254 -0.08127 -0.01437 23 1PY 0.02197 0.16918 -0.06445 0.01492 -0.03687 24 1PZ 0.02389 0.07997 -0.23237 0.04221 0.03676 25 10 C 1S 0.22648 -0.04020 0.13055 0.27365 -0.19909 26 1PX 0.03161 -0.01985 0.01665 -0.02371 0.07301 27 1PY 0.16124 0.00339 0.08822 0.18279 0.22223 28 1PZ -0.09486 -0.00558 -0.01031 -0.01483 -0.21606 29 11 C 1S 0.45039 -0.01733 0.08680 0.05581 0.36695 30 1PX 0.02344 -0.03108 0.02983 -0.18350 -0.01679 31 1PY 0.01794 -0.00425 -0.00680 -0.00334 0.13521 32 1PZ 0.01944 -0.02972 0.10399 0.23221 -0.02723 33 12 C 1S -0.45039 -0.01734 -0.08678 -0.05583 0.36695 34 1PX -0.02346 -0.03109 -0.02983 0.18350 -0.01679 35 1PY 0.01794 0.00425 -0.00683 -0.00338 -0.13521 36 1PZ -0.01943 -0.02972 -0.10399 -0.23221 -0.02722 37 13 C 1S -0.22644 -0.04021 -0.13055 -0.27364 -0.19910 38 1PX -0.03160 -0.01985 -0.01664 0.02373 0.07299 39 1PY 0.16126 -0.00339 0.08821 0.18280 -0.22226 40 1PZ 0.09484 -0.00557 0.01029 0.01481 -0.21602 41 14 H 1S 0.10204 -0.01395 0.07699 0.17633 -0.13886 42 15 H 1S -0.10202 -0.01395 -0.07699 -0.17633 -0.13886 43 16 C 1S 0.24936 -0.05802 0.00992 -0.35332 -0.14472 44 1PX -0.06396 -0.03203 0.00618 -0.02916 -0.16662 45 1PY 0.14716 0.00951 0.00650 -0.19064 0.15115 46 1PZ 0.05246 -0.01772 0.03333 0.03598 0.11406 47 17 H 1S 0.11793 -0.01046 -0.01816 -0.21518 -0.09227 48 18 H 1S 0.11724 -0.04287 0.01536 -0.19981 -0.09838 49 19 C 1S -0.24943 -0.05803 -0.00992 0.35334 -0.14470 50 1PX 0.06397 -0.03203 -0.00619 0.02915 -0.16663 51 1PY 0.14714 -0.00951 0.00649 -0.19064 -0.15113 52 1PZ -0.05247 -0.01772 -0.03332 -0.03595 0.11407 53 20 H 1S -0.11796 -0.01046 0.01816 0.21519 -0.09226 54 21 H 1S -0.11727 -0.04287 -0.01536 0.19982 -0.09837 55 22 H 1S -0.21565 -0.00748 -0.02308 -0.02653 0.25165 56 23 H 1S 0.21565 -0.00747 0.02310 0.02652 0.25165 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 1 1 C 1S -0.09629 0.00949 0.03684 0.00000 0.12411 2 1PX 0.26676 0.28871 0.05810 0.00002 -0.19091 3 1PY -0.00001 0.00000 0.00002 0.16701 -0.00001 4 1PZ -0.09171 0.34011 0.35267 0.00002 0.27749 5 2 C 1S -0.06103 -0.01202 0.03056 -0.04215 0.04331 6 1PX -0.09787 0.01028 0.16211 -0.12394 -0.17882 7 1PY 0.25564 -0.00598 -0.10669 0.03081 -0.14735 8 1PZ 0.21780 0.18949 0.04906 0.05837 0.02759 9 3 C 1S -0.06104 -0.01202 0.03056 0.04215 0.04328 10 1PX -0.09789 0.01026 0.16213 0.12394 -0.17885 11 1PY -0.25561 0.00600 0.10668 0.03080 0.14734 12 1PZ 0.21783 0.18949 0.04905 -0.05838 0.02762 13 4 H 1S -0.09471 0.25507 0.25128 0.00002 0.23568 14 5 H 1S -0.25943 -0.07174 0.07372 -0.09673 0.02689 15 6 H 1S -0.25943 -0.07174 0.07373 0.09674 0.02682 16 7 H 1S -0.19928 -0.24039 -0.08236 -0.00002 0.13925 17 8 O 1S -0.14880 -0.06998 0.10821 -0.02489 -0.07300 18 1PX 0.08781 0.24898 0.10147 -0.14144 0.24229 19 1PY -0.26456 -0.04488 0.20138 -0.04045 0.08582 20 1PZ 0.05533 0.19882 0.18916 0.12620 -0.14518 21 9 O 1S -0.14880 -0.06998 0.10821 0.02488 -0.07301 22 1PX 0.08783 0.24897 0.10147 0.14146 0.24223 23 1PY 0.26456 0.04489 -0.20137 -0.04048 -0.08583 24 1PZ 0.05531 0.19883 0.18916 -0.12619 -0.14514 25 10 C 1S -0.05638 -0.00351 -0.03817 -0.21858 -0.01551 26 1PX 0.08937 -0.15545 0.01922 0.04434 0.08019 27 1PY -0.03115 0.11683 -0.17272 -0.12281 0.05489 28 1PZ -0.16901 0.13708 -0.17105 -0.14088 -0.04037 29 11 C 1S 0.01959 0.00390 -0.05531 0.21927 -0.01726 30 1PX 0.04719 -0.08961 -0.03974 -0.04692 0.05517 31 1PY -0.14473 0.18799 -0.24659 0.16944 -0.00425 32 1PZ 0.05188 -0.04195 -0.07111 -0.13970 0.12708 33 12 C 1S 0.01959 0.00391 -0.05530 -0.21927 -0.01728 34 1PX 0.04719 -0.08964 -0.03972 0.04694 0.05516 35 1PY 0.14474 -0.18800 0.24657 0.16944 0.00426 36 1PZ 0.05185 -0.04194 -0.07115 0.13968 0.12708 37 13 C 1S -0.05639 -0.00353 -0.03818 0.21858 -0.01550 38 1PX 0.08937 -0.15546 0.01924 -0.04435 0.08017 39 1PY 0.03113 -0.11678 0.17270 -0.12280 -0.05491 40 1PZ -0.16901 0.13709 -0.17108 0.14091 -0.04035 41 14 H 1S -0.14208 0.14867 -0.16090 -0.23333 -0.03045 42 15 H 1S -0.14208 0.14865 -0.16091 0.23333 -0.03043 43 16 C 1S 0.00591 0.01754 -0.00521 -0.17285 0.00364 44 1PX -0.00579 0.06965 -0.17212 -0.17833 0.25753 45 1PY -0.06730 0.07300 -0.13840 -0.06651 -0.01840 46 1PZ 0.14641 -0.15188 -0.00252 0.06943 0.26321 47 17 H 1S -0.11125 0.11454 -0.02553 -0.13292 -0.18417 48 18 H 1S 0.01656 0.03092 -0.13473 -0.18360 0.21549 49 19 C 1S 0.00591 0.01753 -0.00522 0.17285 0.00364 50 1PX -0.00578 0.06963 -0.17211 0.17834 0.25753 51 1PY 0.06733 -0.07303 0.13842 -0.06655 0.01841 52 1PZ 0.14640 -0.15187 -0.00254 -0.06941 0.26320 53 20 H 1S -0.11125 0.11453 -0.02553 0.13292 -0.18415 54 21 H 1S 0.01656 0.03091 -0.13473 0.18361 0.21549 55 22 H 1S -0.09550 0.13324 -0.17542 -0.23892 -0.02351 56 23 H 1S -0.09549 0.13322 -0.17544 0.23892 -0.02351 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52880 -0.50293 -0.49928 1 1 C 1S 0.00001 -0.09144 -0.02494 0.00000 0.05311 2 1PX -0.00001 0.28160 -0.06759 -0.00002 0.29740 3 1PY 0.32443 -0.00001 -0.00001 -0.07701 -0.00001 4 1PZ -0.00001 0.06254 -0.04604 0.00002 -0.05255 5 2 C 1S -0.18091 0.06142 0.02393 0.06248 -0.04900 6 1PX -0.19496 0.18868 0.07550 0.00126 -0.04465 7 1PY 0.11149 0.14499 0.07099 -0.01389 -0.28122 8 1PZ 0.22526 -0.20796 0.01165 -0.01386 -0.16301 9 3 C 1S 0.18092 0.06142 0.02392 -0.06248 -0.04900 10 1PX 0.19494 0.18867 0.07549 -0.00127 -0.04463 11 1PY 0.11148 -0.14503 -0.07099 -0.01393 0.28120 12 1PZ -0.22525 -0.20794 0.01166 0.01387 -0.16301 13 4 H 1S 0.00001 0.02241 -0.05662 0.00001 0.01619 14 5 H 1S -0.30392 0.09525 -0.01364 0.03353 0.18962 15 6 H 1S 0.30392 0.09525 -0.01364 -0.03354 0.18960 16 7 H 1S 0.00002 -0.25979 0.04669 0.00001 -0.18386 17 8 O 1S -0.07568 0.13710 0.04709 0.04421 -0.09146 18 1PX -0.26900 -0.22098 -0.06212 0.01507 -0.01141 19 1PY -0.11725 0.07383 0.07424 0.12663 -0.21932 20 1PZ 0.16608 0.25080 0.05354 0.01559 -0.01355 21 9 O 1S 0.07566 0.13710 0.04708 -0.04420 -0.09145 22 1PX 0.26904 -0.22099 -0.06213 -0.01506 -0.01144 23 1PY -0.11729 -0.07379 -0.07422 0.12659 0.21929 24 1PZ -0.16610 0.25082 0.05356 -0.01561 -0.01360 25 10 C 1S 0.09957 -0.00552 0.00215 -0.02648 0.04425 26 1PX -0.06428 0.04409 -0.01797 -0.14590 0.11382 27 1PY 0.05493 0.05099 0.29068 0.02187 -0.18255 28 1PZ 0.09877 0.07292 -0.24684 0.25082 -0.18425 29 11 C 1S -0.12093 -0.01413 -0.01830 -0.07814 -0.01480 30 1PX -0.05743 0.08522 -0.27316 -0.11082 -0.04612 31 1PY -0.06459 0.03480 -0.03092 0.41157 0.01554 32 1PZ -0.00107 0.04448 0.29781 -0.09894 0.10334 33 12 C 1S 0.12092 -0.01413 -0.01830 0.07814 -0.01479 34 1PX 0.05742 0.08521 -0.27317 0.11086 -0.04610 35 1PY -0.06460 -0.03480 0.03099 0.41157 -0.01553 36 1PZ 0.00111 0.04448 0.29780 0.09889 0.10335 37 13 C 1S -0.09958 -0.00553 0.00215 0.02648 0.04424 38 1PX 0.06430 0.04409 -0.01801 0.14591 0.11385 39 1PY 0.05488 -0.05098 -0.29072 0.02183 0.18251 40 1PZ -0.09878 0.07291 -0.24679 -0.25084 -0.18428 41 14 H 1S 0.14108 0.04153 -0.02451 0.18050 -0.18501 42 15 H 1S -0.14108 0.04152 -0.02449 -0.18051 -0.18502 43 16 C 1S 0.03413 -0.01708 -0.01053 -0.03491 -0.05855 44 1PX 0.03131 0.17938 0.21815 0.07749 0.14396 45 1PY 0.00616 0.04692 -0.24548 0.01394 0.19093 46 1PZ -0.10704 0.24151 -0.20742 -0.22350 -0.14790 47 17 H 1S 0.09828 -0.15928 0.06639 0.13831 0.12678 48 18 H 1S 0.01169 0.17567 0.02271 -0.02202 0.07015 49 19 C 1S -0.03413 -0.01708 -0.01053 0.03491 -0.05855 50 1PX -0.03125 0.17936 0.21817 -0.07749 0.14395 51 1PY 0.00619 -0.04690 0.24543 0.01395 -0.19096 52 1PZ 0.10708 0.24152 -0.20746 0.22347 -0.14784 53 20 H 1S -0.09831 -0.15928 0.06640 -0.13829 0.12676 54 21 H 1S -0.01164 0.17566 0.02270 0.02203 0.07015 55 22 H 1S 0.09697 0.00476 -0.02650 -0.28401 0.00565 56 23 H 1S -0.09697 0.00475 -0.02650 0.28401 0.00564 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 1 1 C 1S 0.04635 0.00000 0.00000 -0.01976 0.00000 2 1PX 0.24012 0.00001 0.00002 0.06611 0.00000 3 1PY -0.00002 -0.22130 0.07327 0.00002 -0.00652 4 1PZ -0.04794 0.00000 0.00000 0.31678 0.00000 5 2 C 1S -0.04725 0.07289 -0.02468 -0.01939 0.03876 6 1PX -0.05788 -0.09349 0.13098 -0.22006 0.11229 7 1PY -0.25300 0.03052 -0.00850 0.20306 -0.05464 8 1PZ -0.13500 0.18890 0.12862 -0.19508 0.02380 9 3 C 1S -0.04725 -0.07290 0.02468 -0.01939 -0.03876 10 1PX -0.05786 0.09349 -0.13099 -0.22007 -0.11229 11 1PY 0.25298 0.03053 -0.00846 -0.20306 -0.05464 12 1PZ -0.13501 -0.18891 -0.12865 -0.19507 -0.02380 13 4 H 1S 0.02206 0.00000 0.00001 0.25447 0.00000 14 5 H 1S 0.15015 -0.09334 -0.03578 -0.07439 0.06212 15 6 H 1S 0.15014 0.09337 0.03580 -0.07438 -0.06213 16 7 H 1S -0.14745 -0.00001 -0.00001 -0.15275 0.00000 17 8 O 1S -0.08531 0.18504 -0.05282 0.04119 -0.01676 18 1PX 0.00304 -0.26060 -0.21061 -0.07993 -0.18385 19 1PY -0.19800 0.52545 -0.21547 0.08646 -0.15626 20 1PZ -0.05226 -0.14506 -0.35129 -0.15612 -0.38038 21 9 O 1S -0.08532 -0.18505 0.05281 0.04119 0.01676 22 1PX 0.00303 0.26063 0.21060 -0.07991 0.18384 23 1PY 0.19801 0.52548 -0.21542 -0.08646 -0.15624 24 1PZ -0.05230 0.14500 0.35129 -0.15609 0.38040 25 10 C 1S -0.02563 0.01414 -0.02694 0.02862 0.03401 26 1PX -0.02526 0.04247 0.04231 0.23675 -0.01089 27 1PY 0.24687 0.00554 0.00393 0.15530 0.01118 28 1PZ 0.10685 -0.01564 0.07925 0.02160 0.03190 29 11 C 1S 0.00732 0.01260 -0.01457 0.01416 0.04036 30 1PX 0.03178 0.06076 0.11680 0.18161 0.03832 31 1PY -0.05230 -0.05037 0.18551 -0.04235 -0.08176 32 1PZ 0.02001 0.02899 0.07753 0.16890 -0.09253 33 12 C 1S 0.00733 -0.01260 0.01457 0.01416 -0.04036 34 1PX 0.03181 -0.06077 -0.11678 0.18162 -0.03835 35 1PY 0.05231 -0.05037 0.18551 0.04232 -0.08175 36 1PZ 0.02002 -0.02898 -0.07755 0.16889 0.09254 37 13 C 1S -0.02563 -0.01414 0.02694 0.02861 -0.03401 38 1PX -0.02526 -0.04247 -0.04229 0.23673 0.01089 39 1PY -0.24685 0.00557 0.00394 -0.15532 0.01119 40 1PZ 0.10686 0.01563 -0.07925 0.02163 -0.03190 41 14 H 1S 0.14899 -0.01348 0.01600 0.01587 0.04729 42 15 H 1S 0.14897 0.01347 -0.01601 0.01587 -0.04729 43 16 C 1S 0.06090 -0.00437 -0.02762 0.00104 0.01186 44 1PX -0.16382 -0.02011 0.21470 -0.13782 -0.31890 45 1PY -0.35139 -0.00479 0.00380 0.10322 0.00654 46 1PZ 0.09773 0.05964 0.22071 -0.13974 -0.20413 47 17 H 1S -0.11946 -0.04130 -0.18708 0.13916 0.17695 48 18 H 1S -0.13767 -0.00103 0.19331 -0.10924 -0.27455 49 19 C 1S 0.06090 0.00436 0.02762 0.00103 -0.01186 50 1PX -0.16378 0.02012 -0.21470 -0.13783 0.31890 51 1PY 0.35142 -0.00481 0.00383 -0.10323 0.00656 52 1PZ 0.09772 -0.05963 -0.22072 -0.13973 0.20414 53 20 H 1S -0.11950 0.04130 0.18707 0.13916 -0.17695 54 21 H 1S -0.13765 0.00104 -0.19332 -0.10924 0.27455 55 22 H 1S -0.03749 0.03765 -0.11569 -0.06452 0.04500 56 23 H 1S -0.03748 -0.03765 0.11570 -0.06454 -0.04499 26 27 28 29 30 O O O O O Eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 1 1 C 1S 0.00000 0.01484 0.01359 -0.00001 0.02880 2 1PX 0.00000 -0.04697 -0.10069 -0.00002 0.08794 3 1PY 0.00474 -0.00001 -0.00001 -0.00144 0.00000 4 1PZ 0.00000 -0.13776 -0.13677 -0.00001 0.06150 5 2 C 1S 0.00846 0.01818 0.04112 -0.01139 0.05996 6 1PX 0.01913 0.09904 0.05863 -0.10763 0.31223 7 1PY -0.00712 -0.11137 -0.03097 -0.00791 -0.09443 8 1PZ 0.01946 0.08438 0.04558 -0.16283 0.33411 9 3 C 1S -0.00846 0.01817 0.04113 0.01136 0.05996 10 1PX -0.01913 0.09904 0.05863 0.10749 0.31228 11 1PY -0.00712 0.11137 0.03097 -0.00796 0.09444 12 1PZ -0.01946 0.08436 0.04558 0.16268 0.33418 13 4 H 1S 0.00000 -0.12240 -0.17556 -0.00003 0.13650 14 5 H 1S 0.00014 0.05238 0.04134 0.08703 -0.01845 15 6 H 1S -0.00014 0.05238 0.04134 -0.08703 -0.01849 16 7 H 1S 0.00000 0.09358 0.15616 0.00003 -0.12879 17 8 O 1S -0.00250 -0.01660 -0.00418 0.00019 0.00267 18 1PX -0.08018 0.09901 0.21029 -0.12885 -0.20475 19 1PY -0.01422 -0.03512 -0.00058 0.00603 -0.03056 20 1PZ -0.09905 0.11942 0.29358 -0.14762 -0.32256 21 9 O 1S 0.00250 -0.01659 -0.00418 -0.00019 0.00267 22 1PX 0.08018 0.09904 0.21028 0.12896 -0.20469 23 1PY -0.01421 0.03511 0.00060 0.00602 0.03054 24 1PZ 0.09904 0.11946 0.29357 0.14778 -0.32250 25 10 C 1S -0.02039 -0.00354 0.02969 -0.00676 -0.00492 26 1PX 0.09464 -0.01151 0.44196 -0.30727 0.27227 27 1PY -0.00039 0.30751 -0.02910 -0.03970 0.02880 28 1PZ -0.30157 0.00814 0.17780 -0.08211 0.14652 29 11 C 1S -0.00253 -0.02570 -0.03285 0.05400 -0.01060 30 1PX -0.25390 0.07993 0.14577 -0.39848 -0.05834 31 1PY 0.03980 -0.28472 0.12614 -0.15192 -0.01854 32 1PZ 0.27944 0.03264 0.13657 -0.28736 -0.02827 33 12 C 1S 0.00253 -0.02570 -0.03285 -0.05399 -0.01063 34 1PX 0.25389 0.07997 0.14575 0.39849 -0.05815 35 1PY 0.03971 0.28472 -0.12614 -0.15193 0.01847 36 1PZ -0.27945 0.03258 0.13659 0.28738 -0.02814 37 13 C 1S 0.02039 -0.00353 0.02969 0.00677 -0.00492 38 1PX -0.09464 -0.01154 0.44196 0.30714 0.27243 39 1PY -0.00032 -0.30751 0.02908 -0.03970 -0.02883 40 1PZ 0.30158 0.00820 0.17779 0.08204 0.14657 41 14 H 1S -0.24087 0.13780 -0.04240 0.04955 0.00964 42 15 H 1S 0.24086 0.13782 -0.04241 -0.04955 0.00961 43 16 C 1S -0.01477 -0.01103 -0.01419 0.02602 -0.03094 44 1PX 0.22411 -0.04682 -0.00847 0.08725 0.05993 45 1PY -0.02429 0.35882 -0.11832 -0.01258 -0.00701 46 1PZ -0.28846 0.02359 -0.07511 0.09105 -0.02264 47 17 H 1S 0.20109 0.08643 0.02322 -0.09104 -0.00490 48 18 H 1S 0.06260 0.06448 -0.07298 0.13064 0.02614 49 19 C 1S 0.01477 -0.01103 -0.01419 -0.02601 -0.03095 50 1PX -0.22411 -0.04687 -0.00845 -0.08727 0.05990 51 1PY -0.02420 -0.35881 0.11831 -0.01259 0.00699 52 1PZ 0.28847 0.02366 -0.07512 -0.09104 -0.02268 53 20 H 1S -0.20110 0.08642 0.02321 0.09103 -0.00486 54 21 H 1S -0.06260 0.06447 -0.07297 -0.13065 0.02608 55 22 H 1S -0.03996 -0.27065 0.06673 0.03248 -0.01663 56 23 H 1S 0.03998 -0.27064 0.06674 -0.03247 -0.01664 31 32 33 34 35 V V V V V Eigenvalues -- 0.01633 0.01787 0.06114 0.08347 0.08935 1 1 C 1S 0.00825 0.00001 0.00001 -0.31430 -0.00002 2 1PX 0.01278 0.00002 0.00003 -0.33384 -0.00002 3 1PY 0.00013 -0.09169 0.65039 0.00004 -0.12101 4 1PZ -0.02556 -0.00003 -0.00004 0.29360 0.00003 5 2 C 1S 0.04171 0.12992 -0.08606 -0.15032 -0.06283 6 1PX 0.17858 0.32025 0.27136 0.25921 -0.25436 7 1PY -0.03169 -0.09861 0.15956 0.08935 0.02286 8 1PZ 0.14470 0.40528 -0.12287 -0.17221 -0.19433 9 3 C 1S 0.04211 -0.12979 0.08607 -0.15033 0.06282 10 1PX 0.17955 -0.31972 -0.27136 0.25918 0.25435 11 1PY 0.03198 -0.09853 0.15960 -0.08938 0.02286 12 1PZ 0.14593 -0.40485 0.12285 -0.17221 0.19431 13 4 H 1S 0.02356 0.00003 0.00000 0.07593 0.00000 14 5 H 1S 0.04657 -0.09529 0.09659 0.01113 -0.00137 15 6 H 1S 0.04628 0.09542 -0.09659 0.01113 0.00137 16 7 H 1S -0.00420 -0.00001 0.00000 0.10147 0.00000 17 8 O 1S 0.00630 0.02556 -0.19571 0.16672 0.03469 18 1PX -0.01164 0.10898 -0.00634 0.14621 -0.05705 19 1PY -0.00423 -0.04009 0.30257 -0.40204 -0.05428 20 1PZ -0.07027 0.11175 -0.04274 -0.06606 -0.04417 21 9 O 1S 0.00637 -0.02554 0.19571 0.16673 -0.03468 22 1PX -0.01130 -0.10901 0.00635 0.14623 0.05704 23 1PY 0.00434 -0.04009 0.30256 0.40204 -0.05424 24 1PZ -0.06992 -0.11196 0.04271 -0.06610 0.04418 25 10 C 1S -0.00195 -0.01148 -0.01309 0.00282 -0.04747 26 1PX -0.27089 -0.35625 -0.11578 -0.00180 -0.41231 27 1PY -0.04755 -0.00892 -0.00395 0.00162 -0.00385 28 1PZ -0.12319 -0.18149 -0.05278 -0.00353 -0.17667 29 11 C 1S -0.08509 0.01219 -0.01578 0.00801 -0.06124 30 1PX 0.44120 -0.03554 0.05758 -0.01296 0.27778 31 1PY 0.16310 -0.00972 0.02331 -0.00316 0.11948 32 1PZ 0.32266 0.00238 0.05438 -0.01210 0.24679 33 12 C 1S -0.08506 -0.01245 0.01578 0.00801 0.06124 34 1PX 0.44107 0.03687 -0.05758 -0.01294 -0.27778 35 1PY -0.16307 -0.01021 0.02331 0.00315 0.11948 36 1PZ 0.32268 -0.00140 -0.05438 -0.01208 -0.24682 37 13 C 1S -0.00199 0.01148 0.01309 0.00281 0.04747 38 1PX -0.27193 0.35543 0.11579 -0.00184 0.41232 39 1PY 0.04758 -0.00878 -0.00395 -0.00162 -0.00386 40 1PZ -0.12373 0.18111 0.05278 -0.00354 0.17667 41 14 H 1S -0.03494 0.00864 -0.00008 0.00181 -0.00144 42 15 H 1S -0.03492 -0.00875 0.00008 0.00181 0.00145 43 16 C 1S 0.01994 0.02797 0.01281 -0.01504 -0.01072 44 1PX -0.03537 -0.04936 -0.02485 0.01031 -0.03335 45 1PY -0.02147 0.02741 0.03026 -0.00526 0.09183 46 1PZ 0.00808 0.03869 0.01127 -0.00473 0.03373 47 17 H 1S 0.03899 -0.00679 0.00575 -0.00573 0.02812 48 18 H 1S -0.08529 -0.00725 -0.02289 0.01370 -0.06619 49 19 C 1S 0.02002 -0.02791 -0.01281 -0.01505 0.01072 50 1PX -0.03551 0.04925 0.02485 0.01031 0.03336 51 1PY 0.02139 0.02747 0.03026 0.00526 0.09182 52 1PZ 0.00819 -0.03866 -0.01128 -0.00472 -0.03375 53 20 H 1S 0.03896 0.00690 -0.00575 -0.00572 -0.02812 54 21 H 1S -0.08531 0.00699 0.02289 0.01370 0.06620 55 22 H 1S 0.01181 -0.01024 0.00469 0.00158 0.02905 56 23 H 1S 0.01179 0.01026 -0.00469 0.00158 -0.02904 36 37 38 39 40 V V V V V Eigenvalues -- 0.11346 0.14396 0.14882 0.16243 0.16811 1 1 C 1S 0.27044 0.00000 -0.00253 0.00000 0.00000 2 1PX 0.35843 0.00000 0.00680 -0.00001 -0.00001 3 1PY -0.00003 -0.02661 -0.00001 -0.34313 -0.29461 4 1PZ -0.28777 0.00000 -0.00752 0.00002 0.00002 5 2 C 1S -0.12630 -0.00444 0.00673 -0.43683 0.25716 6 1PX 0.26693 0.02135 -0.01276 0.26788 0.21941 7 1PY 0.10664 0.00403 -0.00605 -0.17642 0.46355 8 1PZ -0.23292 0.00681 -0.00832 -0.09580 -0.19887 9 3 C 1S -0.12630 0.00444 0.00674 0.43684 -0.25715 10 1PX 0.26694 -0.02135 -0.01276 -0.26789 -0.21939 11 1PY -0.10667 0.00403 0.00605 -0.17638 0.46359 12 1PZ -0.23289 -0.00680 -0.00831 0.09581 0.19882 13 4 H 1S 0.04914 0.00000 0.00353 0.00000 0.00000 14 5 H 1S -0.13538 0.00393 -0.00856 0.12082 -0.13267 15 6 H 1S -0.13537 -0.00393 -0.00856 -0.12083 0.13267 16 7 H 1S 0.09456 0.00000 0.00585 0.00000 0.00000 17 8 O 1S 0.02013 0.00060 -0.00252 -0.02165 -0.02762 18 1PX 0.32735 -0.01400 0.00075 -0.27893 -0.19970 19 1PY 0.16091 -0.00461 0.00618 0.02876 -0.09152 20 1PZ -0.21533 0.01387 0.00682 0.20763 0.13293 21 9 O 1S 0.02013 -0.00060 -0.00252 0.02165 0.02762 22 1PX 0.32734 0.01400 0.00075 0.27893 0.19969 23 1PY -0.16096 -0.00461 -0.00618 0.02873 -0.09154 24 1PZ -0.21532 -0.01387 0.00682 -0.20763 -0.13292 25 10 C 1S 0.00178 0.01958 -0.00316 -0.00384 0.00041 26 1PX 0.00686 0.08119 0.01110 0.00245 0.00115 27 1PY 0.00168 0.09770 0.01207 -0.01496 -0.00701 28 1PZ -0.00118 0.00284 -0.10533 0.01007 0.01045 29 11 C 1S 0.00288 -0.06874 0.19564 0.00443 -0.01118 30 1PX -0.01968 -0.16006 0.31247 0.01182 -0.02182 31 1PY -0.00408 0.10722 -0.13360 -0.00303 -0.00101 32 1PZ -0.01182 0.00094 -0.28431 0.01126 0.01319 33 12 C 1S 0.00288 0.06874 0.19565 -0.00444 0.01118 34 1PX -0.01969 0.16008 0.31249 -0.01183 0.02182 35 1PY 0.00409 0.10720 0.13353 -0.00303 -0.00102 36 1PZ -0.01183 -0.00096 -0.28434 -0.01126 -0.01318 37 13 C 1S 0.00178 -0.01957 -0.00316 0.00384 -0.00041 38 1PX 0.00687 -0.08118 0.01110 -0.00245 -0.00116 39 1PY -0.00168 0.09771 -0.01209 -0.01497 -0.00701 40 1PZ -0.00117 -0.00286 -0.10533 -0.01007 -0.01045 41 14 H 1S 0.00127 -0.05628 0.13475 0.00531 -0.00578 42 15 H 1S 0.00127 0.05629 0.13475 -0.00531 0.00577 43 16 C 1S -0.00675 -0.15977 -0.13426 0.01477 0.02472 44 1PX -0.00129 -0.07200 0.34732 0.00049 -0.02169 45 1PY 0.00122 0.61705 -0.09944 -0.01537 -0.02445 46 1PZ -0.00748 0.04878 -0.24849 -0.00693 0.02770 47 17 H 1S -0.01000 -0.07481 -0.10068 0.00041 0.01312 48 18 H 1S 0.01714 -0.04134 -0.12134 -0.00683 -0.00120 49 19 C 1S -0.00675 0.15977 -0.13428 -0.01477 -0.02471 50 1PX -0.00129 0.07206 0.34735 -0.00050 0.02169 51 1PY -0.00122 0.61704 0.09935 -0.01537 -0.02446 52 1PZ -0.00748 -0.04887 -0.24851 0.00693 -0.02769 53 20 H 1S -0.01000 0.07481 -0.10068 -0.00042 -0.01312 54 21 H 1S 0.01714 0.04134 -0.12134 0.00684 0.00120 55 22 H 1S 0.00527 0.12649 -0.01234 -0.01492 0.00487 56 23 H 1S 0.00527 -0.12650 -0.01232 0.01493 -0.00487 41 42 43 44 45 V V V V V Eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 1 1 C 1S 0.00000 -0.50232 0.00006 0.06047 -0.03904 2 1PX 0.00000 0.32959 -0.00004 -0.02075 -0.40801 3 1PY -0.01555 -0.00002 -0.01343 0.00000 -0.00001 4 1PZ 0.00000 -0.20631 0.00002 0.02600 -0.53194 5 2 C 1S 0.02083 -0.00670 -0.01457 -0.02870 -0.00124 6 1PX 0.03497 -0.05095 0.00065 -0.00138 0.00073 7 1PY 0.03477 0.00071 0.02679 0.02709 0.00130 8 1PZ 0.00117 0.04674 0.00868 -0.00786 -0.01515 9 3 C 1S -0.02083 -0.00670 0.01457 -0.02869 -0.00124 10 1PX -0.03497 -0.05096 -0.00064 -0.00138 0.00074 11 1PY 0.03477 -0.00070 0.02678 -0.02709 -0.00130 12 1PZ -0.00117 0.04674 -0.00868 -0.00786 -0.01515 13 4 H 1S 0.00000 0.48361 -0.00005 -0.06131 0.56003 14 5 H 1S -0.00714 0.05446 0.03294 0.02268 -0.00863 15 6 H 1S 0.00713 0.05445 -0.03294 0.02268 -0.00863 16 7 H 1S 0.00000 0.56722 -0.00007 -0.04909 -0.46776 17 8 O 1S -0.00346 -0.03168 -0.00010 0.00485 -0.00083 18 1PX -0.00853 -0.06208 -0.00979 0.01914 0.05402 19 1PY -0.00258 0.00944 -0.00289 0.00329 0.00107 20 1PZ 0.01474 0.03789 0.00730 -0.01104 0.05934 21 9 O 1S 0.00346 -0.03167 0.00011 0.00486 -0.00083 22 1PX 0.00853 -0.06208 0.00980 0.01914 0.05401 23 1PY -0.00258 -0.00943 -0.00289 -0.00329 -0.00107 24 1PZ -0.01474 0.03789 -0.00731 -0.01104 0.05934 25 10 C 1S 0.05768 -0.02084 -0.11065 -0.09951 -0.01118 26 1PX -0.01518 0.01316 0.01750 -0.05070 0.01334 27 1PY -0.08995 -0.01017 0.54200 -0.06064 -0.00708 28 1PZ -0.09894 0.00531 -0.14911 0.15257 -0.01466 29 11 C 1S 0.19498 0.00225 -0.02284 0.12236 -0.00887 30 1PX 0.27211 -0.01109 0.08002 -0.05305 -0.00596 31 1PY -0.12824 -0.01265 0.18362 -0.13440 -0.00357 32 1PZ -0.23927 0.00706 -0.21848 0.07459 -0.00236 33 12 C 1S -0.19499 0.00225 0.02284 0.12235 -0.00887 34 1PX -0.27210 -0.01111 -0.08000 -0.05304 -0.00596 35 1PY -0.12818 0.01269 0.18365 0.13440 0.00356 36 1PZ 0.23927 0.00711 0.21845 0.07458 -0.00236 37 13 C 1S -0.05768 -0.02082 0.11066 -0.09951 -0.01118 38 1PX 0.01518 0.01317 -0.01745 -0.05069 0.01334 39 1PY -0.08994 0.01029 0.54202 0.06066 0.00707 40 1PZ 0.09894 0.00535 0.14903 0.15257 -0.01467 41 14 H 1S 0.09745 0.01100 -0.07509 -0.03025 0.02026 42 15 H 1S -0.09744 0.01102 0.07509 -0.03026 0.02026 43 16 C 1S -0.26437 -0.00535 0.05448 -0.06048 -0.00127 44 1PX 0.36323 0.01981 0.01177 0.24669 0.00219 45 1PY 0.11460 -0.00247 -0.13149 -0.03093 0.00036 46 1PZ -0.23769 0.03908 -0.08900 0.30896 0.01228 47 17 H 1S -0.03531 0.04557 -0.08718 0.38973 0.01292 48 18 H 1S -0.08185 -0.03100 0.03110 -0.30996 -0.00605 49 19 C 1S 0.26437 -0.00536 -0.05448 -0.06047 -0.00126 50 1PX -0.36322 0.01980 -0.01178 0.24667 0.00219 51 1PY 0.11467 0.00244 -0.13147 0.03096 -0.00036 52 1PZ 0.23764 0.03910 0.08902 0.30897 0.01228 53 20 H 1S 0.03529 0.04559 0.08717 0.38973 0.01292 54 21 H 1S 0.08186 -0.03101 -0.03110 -0.30995 -0.00605 55 22 H 1S 0.02406 0.00797 0.19551 0.03514 0.00919 56 23 H 1S -0.02406 0.00793 -0.19551 0.03514 0.00919 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 1 1 C 1S -0.03179 0.07609 0.00001 0.00000 -0.01211 2 1PX -0.00824 0.01284 0.00000 0.00000 -0.00097 3 1PY 0.00000 0.00000 -0.06355 0.01200 0.00001 4 1PZ -0.01525 -0.03000 0.00000 0.00000 0.02884 5 2 C 1S 0.06860 -0.28755 -0.10659 0.02810 0.08290 6 1PX -0.00140 -0.06281 -0.11928 0.01809 0.01285 7 1PY -0.06519 0.26381 0.34008 -0.07819 -0.08404 8 1PZ -0.05049 0.17320 0.28498 -0.09622 -0.04701 9 3 C 1S 0.06861 -0.28758 0.10650 -0.02808 0.08287 10 1PX -0.00138 -0.06289 0.11930 -0.01809 0.01284 11 1PY 0.06522 -0.26388 0.33997 -0.07815 0.08401 12 1PZ -0.05052 0.17331 -0.28496 0.09621 -0.04701 13 4 H 1S 0.03523 -0.02378 -0.00001 0.00000 -0.02316 14 5 H 1S -0.11085 0.47869 0.46706 -0.13043 -0.14708 15 6 H 1S -0.11090 0.47883 -0.46692 0.13039 -0.14703 16 7 H 1S 0.00810 -0.04005 -0.00001 0.00000 0.01183 17 8 O 1S -0.00106 -0.00322 0.02487 -0.00694 -0.00071 18 1PX -0.01359 0.06044 0.00387 -0.00708 -0.02363 19 1PY -0.00961 0.04935 -0.05646 0.01277 -0.01500 20 1PZ 0.02198 -0.05385 0.02782 -0.00865 0.01385 21 9 O 1S -0.00106 -0.00321 -0.02487 0.00694 -0.00071 22 1PX -0.01359 0.06045 -0.00385 0.00707 -0.02363 23 1PY 0.00960 -0.04934 -0.05647 0.01277 0.01500 24 1PZ 0.02198 -0.05385 -0.02783 0.00866 0.01385 25 10 C 1S -0.14070 -0.05440 0.01967 0.25223 -0.15031 26 1PX -0.15553 -0.01383 -0.01507 0.00734 0.04158 27 1PY -0.09675 -0.02449 -0.07287 -0.08710 -0.08136 28 1PZ 0.34752 0.05013 0.00759 -0.10962 -0.09637 29 11 C 1S 0.31183 0.02396 0.00985 -0.18441 -0.16751 30 1PX -0.00163 0.01487 0.00131 0.07847 0.06433 31 1PY -0.18278 -0.11983 0.00009 0.00072 -0.27500 32 1PZ 0.23135 0.02668 0.04118 -0.06895 0.05527 33 12 C 1S 0.31182 0.02397 -0.00988 0.18441 -0.16769 34 1PX -0.00162 0.01488 -0.00131 -0.07847 0.06439 35 1PY 0.18281 0.11983 0.00011 0.00075 0.27499 36 1PZ 0.23132 0.02668 -0.04119 0.06895 0.05512 37 13 C 1S -0.14069 -0.05441 -0.01968 -0.25223 -0.15010 38 1PX -0.15552 -0.01383 0.01508 -0.00735 0.04160 39 1PY 0.09682 0.02451 -0.07287 -0.08708 0.08134 40 1PZ 0.34750 0.05014 -0.00760 0.10963 -0.09646 41 14 H 1S -0.18085 0.01237 0.00942 -0.08150 0.23771 42 15 H 1S -0.18086 0.01237 -0.00939 0.08150 0.23760 43 16 C 1S -0.06470 -0.10280 0.05660 0.07715 -0.17684 44 1PX -0.03231 -0.05434 -0.05786 -0.19826 -0.10706 45 1PY -0.03039 -0.04886 0.01407 0.02275 -0.07123 46 1PZ -0.19373 -0.05610 -0.12618 -0.30426 0.01501 47 17 H 1S -0.11471 0.00123 -0.14014 -0.35359 0.13551 48 18 H 1S 0.15592 0.14846 0.05128 0.21460 0.20187 49 19 C 1S -0.06470 -0.10278 -0.05662 -0.07716 -0.17675 50 1PX -0.03230 -0.05433 0.05784 0.19825 -0.10696 51 1PY 0.03037 0.04886 0.01409 0.02279 0.07124 52 1PZ -0.19372 -0.05613 0.12617 0.30427 0.01510 53 20 H 1S -0.11469 0.00120 0.14015 0.35360 0.13554 54 21 H 1S 0.15592 0.14846 -0.05125 -0.21459 0.20170 55 22 H 1S -0.04454 0.08734 -0.00975 -0.14775 0.38162 56 23 H 1S -0.04454 0.08734 0.00979 0.14776 0.38150 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S 0.00000 -0.00031 0.00000 0.00000 0.01391 2 1PX 0.00000 -0.00087 0.00000 0.00000 0.00217 3 1PY -0.00871 0.00000 0.00804 0.00700 0.00000 4 1PZ 0.00001 -0.00203 0.00000 0.00000 0.01400 5 2 C 1S -0.02089 -0.01838 0.02273 0.00305 -0.01988 6 1PX -0.02973 0.00658 0.00788 0.01243 0.00022 7 1PY 0.04302 0.01631 -0.03876 -0.02333 0.01863 8 1PZ 0.03076 0.00900 -0.02845 -0.00086 0.00408 9 3 C 1S 0.02094 -0.01839 -0.02274 -0.00305 -0.01988 10 1PX 0.02974 0.00657 -0.00789 -0.01243 0.00022 11 1PY 0.04307 -0.01631 -0.03877 -0.02332 -0.01864 12 1PZ -0.03080 0.00901 0.02846 0.00086 0.00409 13 4 H 1S -0.00001 0.00439 0.00000 0.00000 -0.02796 14 5 H 1S 0.07048 0.03489 -0.07027 -0.02590 0.03606 15 6 H 1S -0.07057 0.03490 0.07029 0.02589 0.03606 16 7 H 1S 0.00000 -0.00031 0.00000 0.00000 -0.00188 17 8 O 1S 0.00405 0.00142 -0.00121 -0.00010 0.00158 18 1PX -0.00108 0.00411 0.00379 0.00609 0.00542 19 1PY -0.00844 -0.00189 0.00330 0.00527 0.00099 20 1PZ 0.00069 -0.00573 -0.00626 0.00135 -0.00657 21 9 O 1S -0.00405 0.00142 0.00121 0.00010 0.00158 22 1PX 0.00107 0.00411 -0.00379 -0.00609 0.00542 23 1PY -0.00843 0.00189 0.00330 0.00527 -0.00099 24 1PZ -0.00068 -0.00573 0.00625 -0.00135 -0.00657 25 10 C 1S 0.30071 0.02676 -0.21099 0.27898 -0.31041 26 1PX 0.02918 -0.02401 0.00493 -0.08594 0.08619 27 1PY 0.04558 0.04493 0.02856 -0.18321 -0.25055 28 1PZ -0.12396 0.06974 0.07191 0.17026 -0.10034 29 11 C 1S -0.28314 -0.16815 0.06238 0.20132 0.11943 30 1PX 0.03033 -0.03767 -0.07970 -0.03102 -0.11792 31 1PY -0.01521 -0.23355 -0.07724 0.28176 0.07722 32 1PZ -0.17187 0.07484 0.13976 -0.02052 0.18148 33 12 C 1S 0.28303 -0.16816 -0.06239 -0.20135 0.11944 34 1PX -0.03030 -0.03765 0.07968 0.03108 -0.11791 35 1PY -0.01500 0.23357 -0.07726 0.28179 -0.07702 36 1PZ 0.17191 0.07481 -0.13974 0.02045 0.18154 37 13 C 1S -0.30079 0.02675 0.21098 -0.27893 -0.31049 38 1PX -0.02916 -0.02401 -0.00493 0.08591 0.08615 39 1PY 0.04564 -0.04491 0.02855 -0.18328 0.25040 40 1PZ 0.12391 0.06974 -0.07191 -0.17021 -0.10024 41 14 H 1S -0.16384 -0.10098 0.09616 -0.25894 0.41104 42 15 H 1S 0.16396 -0.10097 -0.09616 0.25888 0.41094 43 16 C 1S 0.14388 0.29008 0.35737 0.11019 0.16057 44 1PX 0.17269 0.11042 0.17347 0.06850 0.01492 45 1PY 0.01887 0.18693 0.07770 -0.07525 0.09216 46 1PZ 0.20601 -0.07621 -0.12895 -0.01671 -0.03441 47 17 H 1S 0.08194 -0.27164 -0.32665 -0.05113 -0.13119 48 18 H 1S -0.31040 -0.27279 -0.32966 -0.08910 -0.10981 49 19 C 1S -0.14398 0.29013 -0.35733 -0.11023 0.16051 50 1PX -0.17275 0.11043 -0.17345 -0.06852 0.01492 51 1PY 0.01889 -0.18696 0.07771 -0.07522 -0.09220 52 1PZ -0.20601 -0.07618 0.12892 0.01673 -0.03442 53 20 H 1S -0.08187 -0.27167 0.32661 0.05115 -0.13119 54 21 H 1S 0.31051 -0.27284 0.32963 0.08913 -0.10978 55 22 H 1S -0.21875 0.32317 -0.02746 0.35931 -0.14049 56 23 H 1S 0.21900 0.32317 0.02748 -0.35926 -0.14061 56 V Eigenvalues -- 0.24107 1 1 C 1S 0.00000 2 1PX 0.00000 3 1PY 0.00035 4 1PZ 0.00000 5 2 C 1S 0.00302 6 1PX 0.00580 7 1PY 0.00574 8 1PZ 0.00641 9 3 C 1S -0.00303 10 1PX -0.00580 11 1PY 0.00573 12 1PZ -0.00641 13 4 H 1S -0.00001 14 5 H 1S 0.00328 15 6 H 1S -0.00326 16 7 H 1S 0.00000 17 8 O 1S -0.00029 18 1PX 0.00082 19 1PY -0.00032 20 1PZ 0.00201 21 9 O 1S 0.00029 22 1PX -0.00081 23 1PY -0.00032 24 1PZ -0.00201 25 10 C 1S -0.00493 26 1PX -0.19495 27 1PY 0.22594 28 1PZ 0.36339 29 11 C 1S 0.06556 30 1PX 0.04399 31 1PY -0.25857 32 1PZ 0.06630 33 12 C 1S -0.06551 34 1PX -0.04407 35 1PY -0.25861 36 1PZ -0.06619 37 13 C 1S 0.00481 38 1PX 0.19501 39 1PY 0.22597 40 1PZ -0.36347 41 14 H 1S -0.39242 42 15 H 1S 0.39259 43 16 C 1S -0.09227 44 1PX 0.03124 45 1PY 0.03869 46 1PZ -0.07042 47 17 H 1S -0.00341 48 18 H 1S 0.04401 49 19 C 1S 0.09233 50 1PX -0.03123 51 1PY 0.03867 52 1PZ 0.07040 53 20 H 1S 0.00337 54 21 H 1S -0.04405 55 22 H 1S -0.17103 56 23 H 1S 0.17096 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12671 2 1PX -0.10468 0.96820 3 1PY 0.00001 0.00000 0.68782 4 1PZ 0.09255 0.10659 0.00001 1.00382 5 2 C 1S 0.02047 -0.00005 -0.04268 -0.00422 1.12965 6 1PX -0.02565 0.01306 -0.05693 -0.01430 0.11538 7 1PY -0.05032 -0.02224 -0.01922 0.02569 -0.02263 8 1PZ 0.03118 -0.00049 0.04432 -0.01056 -0.07093 9 3 C 1S 0.02047 -0.00005 0.04268 -0.00422 0.32545 10 1PX -0.02565 0.01307 0.05693 -0.01431 0.06846 11 1PY 0.05032 0.02224 -0.01924 -0.02568 -0.49079 12 1PZ 0.03118 -0.00050 -0.04432 -0.01056 0.05560 13 4 H 1S 0.56385 0.15175 0.00004 0.78528 0.02194 14 5 H 1S 0.04626 0.04689 -0.07264 -0.03714 0.61446 15 6 H 1S 0.04625 0.04690 0.07263 -0.03715 -0.04439 16 7 H 1S 0.55895 -0.75646 0.00001 -0.26912 0.03210 17 8 O 1S 0.06169 0.11723 0.23985 -0.10047 0.01849 18 1PX -0.15620 -0.05281 -0.29542 0.13729 -0.00774 19 1PY -0.33900 -0.39045 -0.45637 0.33695 0.06709 20 1PZ 0.13028 0.13674 0.29145 -0.01250 -0.02770 21 9 O 1S 0.06169 0.11722 -0.23987 -0.10045 0.08771 22 1PX -0.15618 -0.05277 0.29541 0.13724 0.34557 23 1PY 0.33903 0.39044 -0.45647 -0.33692 0.16202 24 1PZ 0.13024 0.13668 -0.29142 -0.01243 -0.18273 25 10 C 1S -0.00459 0.00135 0.00208 -0.00618 -0.00669 26 1PX 0.01089 -0.00179 -0.00808 0.00309 0.05328 27 1PY 0.00006 -0.00058 0.00072 -0.00337 0.00726 28 1PZ 0.00064 -0.00127 -0.00357 -0.00558 0.03002 29 11 C 1S 0.00133 0.00254 0.00310 -0.00274 -0.00522 30 1PX -0.00595 -0.00964 -0.01646 0.01565 0.00481 31 1PY -0.00223 -0.00287 -0.00204 0.00379 0.00832 32 1PZ -0.00307 -0.00490 -0.00653 0.00974 0.00433 33 12 C 1S 0.00133 0.00254 -0.00310 -0.00274 0.02924 34 1PX -0.00595 -0.00964 0.01647 0.01565 -0.12725 35 1PY 0.00223 0.00287 -0.00204 -0.00379 0.05935 36 1PZ -0.00307 -0.00490 0.00653 0.00974 -0.08643 37 13 C 1S -0.00459 0.00135 -0.00208 -0.00618 0.00076 38 1PX 0.01089 -0.00179 0.00808 0.00309 0.00696 39 1PY -0.00006 0.00058 0.00072 0.00337 -0.00367 40 1PZ 0.00064 -0.00127 0.00356 -0.00558 -0.00020 41 14 H 1S -0.00111 0.00259 0.00226 -0.00282 0.00332 42 15 H 1S -0.00111 0.00259 -0.00226 -0.00282 0.00788 43 16 C 1S -0.00202 -0.00286 -0.00407 0.00228 -0.01116 44 1PX 0.00303 0.00375 0.00720 -0.00375 0.00911 45 1PY -0.00148 -0.00132 -0.00284 0.00061 0.00331 46 1PZ 0.00005 0.00074 0.00219 -0.00122 -0.00592 47 17 H 1S -0.00039 -0.00117 -0.00327 0.00169 0.00241 48 18 H 1S 0.00110 0.00247 0.00561 -0.00349 0.00449 49 19 C 1S -0.00202 -0.00286 0.00407 0.00228 -0.01588 50 1PX 0.00303 0.00375 -0.00720 -0.00375 0.01303 51 1PY 0.00148 0.00132 -0.00284 -0.00061 0.00637 52 1PZ 0.00005 0.00074 -0.00219 -0.00122 0.01649 53 20 H 1S -0.00039 -0.00117 0.00327 0.00169 -0.01118 54 21 H 1S 0.00110 0.00247 -0.00561 -0.00349 0.02582 55 22 H 1S -0.00043 -0.00020 -0.00156 0.00087 -0.00294 56 23 H 1S -0.00043 -0.00020 0.00156 0.00087 0.00798 6 7 8 9 10 6 1PX 0.88917 7 1PY -0.09276 0.97599 8 1PZ 0.10936 0.04775 0.99904 9 3 C 1S 0.06848 0.49079 0.05555 1.12965 10 1PX 0.40114 -0.02117 0.26835 0.11538 0.88917 11 1PY 0.02113 -0.61327 0.08049 0.02261 0.09277 12 1PZ 0.26835 -0.08040 0.43121 -0.07094 0.10934 13 4 H 1S -0.02800 -0.00717 0.02283 0.02194 -0.02800 14 5 H 1S 0.24215 -0.50183 -0.49912 -0.04439 -0.00527 15 6 H 1S -0.00526 -0.02988 -0.04024 0.61446 0.24220 16 7 H 1S -0.04839 -0.01117 0.02818 0.03210 -0.04839 17 8 O 1S 0.03477 0.03308 -0.01744 0.08771 -0.24102 18 1PX -0.10084 -0.02473 -0.05851 0.34557 -0.38850 19 1PY -0.02388 0.04236 0.00791 -0.16206 0.28740 20 1PZ -0.06378 0.05320 -0.12609 -0.18271 0.40626 21 9 O 1S -0.24103 -0.09828 0.15510 0.01849 0.03476 22 1PX -0.38853 -0.24673 0.43708 -0.00774 -0.10083 23 1PY -0.28733 0.02769 0.17272 -0.06709 0.02388 24 1PZ 0.40629 0.12236 -0.03824 -0.02769 -0.06379 25 10 C 1S -0.01039 0.00120 -0.00914 0.00076 -0.00511 26 1PX 0.17174 -0.03160 0.18271 0.00696 0.01422 27 1PY 0.02099 -0.00528 0.01635 0.00367 0.00435 28 1PZ 0.09448 -0.01675 0.09809 -0.00021 0.01320 29 11 C 1S -0.01248 0.00191 -0.01799 0.02924 0.09387 30 1PX -0.00833 0.01457 0.01827 -0.12725 -0.25826 31 1PY -0.00808 0.01013 0.00246 -0.05935 -0.12216 32 1PZ -0.00816 0.01086 0.00914 -0.08641 -0.20740 33 12 C 1S 0.09387 -0.02355 0.10402 -0.00522 -0.01248 34 1PX -0.25825 0.08476 -0.28675 0.00481 -0.00834 35 1PY 0.12216 -0.02075 0.10819 -0.00832 0.00809 36 1PZ -0.20742 0.05695 -0.19167 0.00433 -0.00817 37 13 C 1S -0.00511 -0.00076 -0.00099 -0.00669 -0.01039 38 1PX 0.01422 -0.01643 -0.03724 0.05328 0.17175 39 1PY -0.00435 0.00613 0.00145 -0.00726 -0.02099 40 1PZ 0.01321 -0.00797 -0.01400 0.03003 0.09449 41 14 H 1S 0.00546 -0.00024 0.00300 0.00788 0.01741 42 15 H 1S 0.01741 -0.00340 0.01893 0.00331 0.00546 43 16 C 1S -0.02417 0.00376 -0.02465 -0.01588 -0.00050 44 1PX 0.02779 -0.00622 0.03056 0.01303 0.00014 45 1PY 0.00134 -0.00256 0.00696 -0.00637 -0.00137 46 1PZ -0.01602 -0.00044 -0.01719 0.01649 0.00611 47 17 H 1S 0.00351 0.00068 0.00328 -0.01118 -0.00859 48 18 H 1S 0.01258 -0.00007 0.00696 0.02582 0.03689 49 19 C 1S -0.00050 0.01167 0.00279 -0.01116 -0.02417 50 1PX 0.00014 -0.01518 0.01847 0.00911 0.02780 51 1PY 0.00137 -0.00278 -0.00530 -0.00331 -0.00134 52 1PZ 0.00611 -0.01202 0.00302 -0.00592 -0.01602 53 20 H 1S -0.00859 0.00759 -0.02463 0.00241 0.00351 54 21 H 1S 0.03689 -0.01444 0.03786 0.00449 0.01258 55 22 H 1S -0.00962 -0.00464 0.00240 0.00797 -0.01122 56 23 H 1S -0.01121 0.01299 -0.01061 -0.00294 -0.00962 11 12 13 14 15 11 1PY 0.97597 12 1PZ -0.04776 0.99905 13 4 H 1S 0.00718 0.02283 0.87367 14 5 H 1S 0.02987 -0.04025 -0.00525 0.82534 15 6 H 1S 0.50176 -0.49916 -0.00525 0.01515 0.82534 16 7 H 1S 0.01117 0.02818 -0.05730 -0.00002 -0.00002 17 8 O 1S 0.09831 0.15509 0.00455 0.02159 -0.00810 18 1PX 0.24681 0.43705 -0.04894 0.05721 -0.00770 19 1PY 0.02763 -0.17275 0.03787 -0.04116 0.03743 20 1PZ -0.12240 -0.03820 -0.07380 -0.00640 0.02356 21 9 O 1S -0.03309 -0.01744 0.00455 -0.00810 0.02159 22 1PX 0.02473 -0.05852 -0.04895 -0.00770 0.05721 23 1PY 0.04235 -0.00792 -0.03788 -0.03742 0.04116 24 1PZ -0.05321 -0.12608 -0.07380 0.02356 -0.00640 25 10 C 1S 0.00076 -0.00098 0.00275 0.00339 0.00537 26 1PX 0.01643 -0.03726 -0.00432 -0.02469 0.05435 27 1PY 0.00613 -0.00144 -0.00038 -0.00320 0.00676 28 1PZ 0.00797 -0.01401 0.00441 -0.01307 0.02253 29 11 C 1S 0.02355 0.10401 0.00346 0.01334 -0.00147 30 1PX -0.08477 -0.28675 -0.01064 -0.04585 0.00250 31 1PY -0.02075 -0.10819 -0.00529 -0.01972 0.00574 32 1PZ -0.05695 -0.19165 -0.00824 -0.03006 -0.00651 33 12 C 1S -0.00191 -0.01799 0.00346 -0.00148 0.01334 34 1PX -0.01456 0.01827 -0.01064 0.00250 -0.04585 35 1PY 0.01013 -0.00245 0.00529 -0.00574 0.01972 36 1PZ -0.01086 0.00914 -0.00824 -0.00651 -0.03006 37 13 C 1S -0.00120 -0.00914 0.00275 0.00537 0.00339 38 1PX 0.03161 0.18272 -0.00433 0.05435 -0.02469 39 1PY -0.00528 -0.01636 0.00038 -0.00677 0.00320 40 1PZ 0.01675 0.09810 0.00441 0.02253 -0.01307 41 14 H 1S 0.00340 0.01893 0.01145 0.00312 0.00035 42 15 H 1S 0.00024 0.00300 0.01145 0.00034 0.00312 43 16 C 1S -0.01167 0.00279 0.00005 0.00112 -0.00529 44 1PX 0.01518 0.01846 0.00102 0.00005 -0.00013 45 1PY -0.00278 0.00530 0.00060 0.00102 0.00260 46 1PZ 0.01202 0.00302 -0.00043 0.00531 -0.00930 47 17 H 1S -0.00759 -0.02463 -0.00057 -0.00322 0.02590 48 18 H 1S 0.01444 0.03785 0.00154 0.00821 0.00427 49 19 C 1S -0.00376 -0.02465 0.00005 -0.00529 0.00112 50 1PX 0.00622 0.03056 0.00102 -0.00013 0.00005 51 1PY -0.00256 -0.00696 -0.00060 -0.00260 -0.00102 52 1PZ 0.00044 -0.01719 -0.00043 -0.00929 0.00531 53 20 H 1S -0.00068 0.00328 -0.00057 0.02589 -0.00322 54 21 H 1S 0.00007 0.00697 0.00154 0.00427 0.00821 55 22 H 1S -0.01299 -0.01062 -0.00063 0.00999 -0.00183 56 23 H 1S 0.00464 0.00240 -0.00063 -0.00183 0.00999 16 17 18 19 20 16 7 H 1S 0.87190 17 8 O 1S -0.00214 1.85724 18 1PX 0.03679 -0.09303 1.45283 19 1PY 0.04613 0.25200 -0.00773 1.40151 20 1PZ 0.05988 0.02950 0.30470 0.06695 1.71430 21 9 O 1S -0.00214 0.02559 -0.03800 0.00503 0.03847 22 1PX 0.03679 -0.03800 -0.01383 0.01996 0.02585 23 1PY -0.04613 -0.00503 -0.01994 0.16330 0.02521 24 1PZ 0.05989 0.03847 0.02585 -0.02522 0.02801 25 10 C 1S 0.00284 -0.00274 -0.00422 0.00295 -0.00006 26 1PX -0.01004 0.00655 0.02545 -0.00973 -0.00223 27 1PY -0.00154 -0.00010 0.00115 0.00066 -0.00070 28 1PZ -0.00332 0.00281 0.01374 -0.00625 -0.00454 29 11 C 1S -0.00283 -0.00319 -0.02941 -0.00035 -0.03082 30 1PX 0.00745 0.00868 0.07242 -0.01541 0.07954 31 1PY 0.00220 -0.00213 0.02507 -0.00146 0.03578 32 1PZ 0.00562 0.00100 0.04954 -0.00072 0.06458 33 12 C 1S -0.00283 0.00098 0.00505 -0.00113 -0.00028 34 1PX 0.00745 -0.00556 -0.01159 0.00928 0.01182 35 1PY -0.00220 0.00218 0.00686 -0.00543 -0.00825 36 1PZ 0.00562 -0.00368 -0.00859 0.00698 0.01188 37 13 C 1S 0.00284 0.00008 0.00262 0.00037 0.00472 38 1PX -0.01004 0.00267 -0.04425 -0.00370 -0.06604 39 1PY 0.00154 -0.00045 0.00522 0.00147 0.00835 40 1PZ -0.00332 0.00146 -0.02400 -0.00175 -0.03519 41 14 H 1S 0.00080 0.00046 -0.00213 0.00127 -0.00411 42 15 H 1S 0.00080 0.00056 0.00047 -0.00073 -0.00172 43 16 C 1S 0.00280 0.00486 0.00956 -0.00547 -0.00378 44 1PX -0.00358 -0.00754 -0.01270 0.00837 -0.00117 45 1PY 0.00063 0.00206 0.00413 -0.00330 -0.00149 46 1PZ 0.00093 -0.00078 -0.00150 0.00309 0.00177 47 17 H 1S 0.00129 0.00339 0.01061 -0.00498 0.00485 48 18 H 1S -0.00223 -0.00379 -0.01612 0.00635 -0.00863 49 19 C 1S 0.00280 -0.00041 0.00935 -0.00097 0.00590 50 1PX -0.00358 0.00103 -0.00963 -0.00032 -0.00928 51 1PY -0.00063 0.00142 0.00330 -0.00189 0.00043 52 1PZ 0.00093 -0.00004 0.00504 -0.00110 0.00587 53 20 H 1S 0.00129 -0.00024 0.00021 0.00041 -0.00089 54 21 H 1S -0.00223 0.00166 -0.00203 -0.00137 -0.00318 55 22 H 1S 0.00032 -0.00010 0.00080 0.00183 0.00678 56 23 H 1S 0.00032 -0.00037 -0.00047 0.00397 0.00529 21 22 23 24 25 21 9 O 1S 1.85724 22 1PX -0.09305 1.45283 23 1PY -0.25199 0.00776 1.40150 24 1PZ 0.02952 0.30470 -0.06693 1.71432 25 10 C 1S 0.00008 0.00262 -0.00037 0.00472 1.10352 26 1PX 0.00267 -0.04424 0.00370 -0.06603 -0.00867 27 1PY 0.00045 -0.00522 0.00147 -0.00835 0.03653 28 1PZ 0.00146 -0.02399 0.00175 -0.03519 0.06192 29 11 C 1S 0.00098 0.00505 0.00113 -0.00028 0.29505 30 1PX -0.00556 -0.01159 -0.00928 0.01182 -0.11202 31 1PY -0.00218 -0.00687 -0.00543 0.00824 -0.23487 32 1PZ -0.00367 -0.00859 -0.00698 0.01188 0.41975 33 12 C 1S -0.00319 -0.02941 0.00035 -0.03082 0.00146 34 1PX 0.00869 0.07241 0.01542 0.07953 -0.00400 35 1PY 0.00213 -0.02507 -0.00146 -0.03577 -0.00645 36 1PZ 0.00100 0.04954 0.00072 0.06458 -0.00384 37 13 C 1S -0.00274 -0.00422 -0.00295 -0.00006 0.28488 38 1PX 0.00655 0.02545 0.00973 -0.00223 0.03221 39 1PY 0.00010 -0.00115 0.00066 0.00070 0.48662 40 1PZ 0.00281 0.01375 0.00625 -0.00454 0.01286 41 14 H 1S 0.00056 0.00047 0.00073 -0.00172 0.57301 42 15 H 1S 0.00046 -0.00213 -0.00127 -0.00411 -0.01696 43 16 C 1S -0.00041 0.00935 0.00097 0.00590 -0.00176 44 1PX 0.00103 -0.00963 0.00032 -0.00927 0.00044 45 1PY -0.00142 -0.00330 -0.00189 -0.00043 0.00033 46 1PZ -0.00004 0.00504 0.00110 0.00587 -0.01259 47 17 H 1S -0.00024 0.00021 -0.00041 -0.00089 0.03664 48 18 H 1S 0.00166 -0.00203 0.00137 -0.00318 0.00108 49 19 C 1S 0.00486 0.00956 0.00547 -0.00378 -0.02084 50 1PX -0.00755 -0.01270 -0.00837 -0.00117 0.01591 51 1PY -0.00206 -0.00413 -0.00330 0.00149 -0.00972 52 1PZ -0.00078 -0.00150 -0.00309 0.00177 -0.01037 53 20 H 1S 0.00339 0.01060 0.00498 0.00485 0.00532 54 21 H 1S -0.00379 -0.01612 -0.00635 -0.00863 0.00436 55 22 H 1S -0.00037 -0.00048 -0.00397 0.00529 0.04544 56 23 H 1S -0.00010 0.00079 -0.00183 0.00678 -0.01643 26 27 28 29 30 26 1PX 1.05080 27 1PY -0.00557 1.00040 28 1PZ -0.01675 0.03282 1.01973 29 11 C 1S 0.09655 0.21969 -0.44384 1.12079 30 1PX 0.49870 -0.03715 0.36908 -0.02216 0.95949 31 1PY 0.03489 -0.04037 0.35665 0.05410 -0.00257 32 1PZ 0.48027 0.34676 -0.26911 -0.02303 0.00042 33 12 C 1S -0.00657 0.00250 0.00104 -0.03711 0.02898 34 1PX -0.01693 0.00311 -0.00026 0.02898 -0.22132 35 1PY 0.00181 0.00803 -0.01775 -0.03303 0.07000 36 1PZ -0.02136 0.02535 0.00889 0.02873 -0.11729 37 13 C 1S 0.03217 -0.48662 0.01293 0.00146 -0.00400 38 1PX 0.50570 -0.01545 0.19511 -0.00656 -0.01694 39 1PY 0.01537 -0.64925 0.01936 -0.00250 -0.00311 40 1PZ 0.19510 -0.01926 0.19079 0.00105 -0.00026 41 14 H 1S -0.34498 0.39881 0.59711 -0.02033 0.00030 42 15 H 1S -0.00945 0.02020 -0.00455 0.03781 0.00320 43 16 C 1S -0.01259 0.00195 0.00955 0.23065 0.28657 44 1PX -0.03505 -0.00280 -0.04287 -0.36472 -0.28761 45 1PY -0.01367 0.00410 0.01007 0.16079 0.22651 46 1PZ -0.01532 -0.01464 0.01670 0.27281 0.33027 47 17 H 1S 0.04716 0.02823 -0.02639 -0.00819 -0.00980 48 18 H 1S -0.07277 -0.00576 -0.03992 -0.00106 0.03055 49 19 C 1S -0.01558 0.00963 0.00629 0.00184 0.00221 50 1PX 0.03028 -0.01761 0.01073 0.00061 0.02397 51 1PY 0.03499 -0.00809 0.03425 -0.00160 -0.02142 52 1PZ -0.02629 0.00879 -0.01236 -0.00418 0.00320 53 20 H 1S 0.00109 -0.00189 -0.00035 0.02360 0.01229 54 21 H 1S 0.00756 -0.00185 -0.00022 0.01365 0.05375 55 22 H 1S 0.00742 -0.06505 0.00130 0.01614 -0.01036 56 23 H 1S 0.00515 -0.00645 0.02333 0.56797 -0.10780 31 32 33 34 35 31 1PY 1.04872 32 1PZ -0.01329 0.96767 33 12 C 1S 0.03303 0.02873 1.12078 34 1PX -0.06999 -0.11728 -0.02216 0.95947 35 1PY 0.03509 0.05248 -0.05410 0.00258 1.04873 36 1PZ -0.05249 -0.11439 -0.02302 0.00041 0.01328 37 13 C 1S 0.00645 -0.00384 0.29505 -0.11199 0.23493 38 1PX -0.00181 -0.02137 0.09653 0.49870 -0.03488 39 1PY 0.00803 -0.02535 -0.21976 0.03715 -0.04047 40 1PZ 0.01775 0.00889 -0.44381 0.36903 -0.35672 41 14 H 1S 0.01480 -0.01281 0.03781 0.00320 0.02143 42 15 H 1S -0.02142 0.06559 -0.02033 0.00030 -0.01480 43 16 C 1S -0.19503 -0.25470 0.00184 0.00220 -0.00759 44 1PX 0.25909 0.37723 0.00061 0.02398 -0.01459 45 1PY -0.01952 -0.14802 0.00160 0.02142 0.01422 46 1PZ -0.17804 -0.16593 -0.00418 0.00320 0.00453 47 17 H 1S 0.00405 -0.00426 0.02360 0.01229 0.01901 48 18 H 1S 0.01007 0.02294 0.01365 0.05375 0.00096 49 19 C 1S 0.00759 -0.00016 0.23065 0.28659 0.19496 50 1PX 0.01459 0.00525 -0.36473 -0.28766 -0.25901 51 1PY 0.01422 0.00210 -0.16071 -0.22644 -0.01943 52 1PZ -0.00453 0.00881 0.27283 0.33032 0.17799 53 20 H 1S -0.01902 -0.02609 -0.00819 -0.00980 -0.00405 54 21 H 1S -0.00096 0.00061 -0.00106 0.03055 -0.01007 55 22 H 1S -0.01199 -0.01095 0.56797 -0.10788 -0.79151 56 23 H 1S 0.79151 -0.07568 0.01614 -0.01036 0.01199 36 37 38 39 40 36 1PZ 0.96766 37 13 C 1S 0.41972 1.10352 38 1PX 0.48023 -0.00867 1.05083 39 1PY -0.34684 -0.03652 0.00556 1.00039 40 1PZ -0.26902 0.06192 -0.01675 -0.03282 1.01974 41 14 H 1S 0.06558 -0.01696 -0.00945 -0.02020 -0.00455 42 15 H 1S -0.01280 0.57301 -0.34502 -0.39869 0.59716 43 16 C 1S -0.00015 -0.02084 -0.01558 -0.00962 0.00629 44 1PX 0.00526 0.01591 0.03028 0.01761 0.01072 45 1PY -0.00210 0.00972 -0.03499 -0.00809 -0.03425 46 1PZ 0.00881 -0.01037 -0.02629 -0.00879 -0.01235 47 17 H 1S -0.02609 0.00532 0.00109 0.00189 -0.00035 48 18 H 1S 0.00061 0.00436 0.00756 0.00185 -0.00022 49 19 C 1S -0.25472 -0.00176 -0.01260 -0.00194 0.00955 50 1PX 0.37728 0.00044 -0.03504 0.00279 -0.04287 51 1PY 0.14796 -0.00033 0.01367 0.00410 -0.01007 52 1PZ -0.16597 -0.01259 -0.01532 0.01464 0.01670 53 20 H 1S -0.00426 0.03664 0.04716 -0.02824 -0.02639 54 21 H 1S 0.02294 0.00108 -0.07276 0.00576 -0.03992 55 22 H 1S -0.07557 -0.01643 0.00515 0.00645 0.02332 56 23 H 1S -0.01095 0.04544 0.00742 0.06505 0.00129 41 42 43 44 45 41 14 H 1S 0.85669 42 15 H 1S -0.01381 0.85669 43 16 C 1S 0.03987 0.00805 1.08631 44 1PX -0.05575 -0.00656 0.02859 1.07750 45 1PY 0.02268 -0.00361 0.02410 0.01952 1.00093 46 1PZ 0.04141 0.00253 -0.02398 0.05633 -0.01448 47 17 H 1S -0.00976 0.00776 0.50988 -0.08091 0.27741 48 18 H 1S 0.00081 0.00077 0.50299 0.73367 0.25451 49 19 C 1S 0.00805 0.03987 0.20037 -0.02263 -0.43805 50 1PX -0.00656 -0.05575 -0.02260 0.07802 0.01334 51 1PY 0.00361 -0.02267 0.43805 -0.01341 -0.74642 52 1PZ 0.00253 0.04141 0.01295 -0.01291 -0.00555 53 20 H 1S 0.00776 -0.00976 -0.00622 0.00949 0.01088 54 21 H 1S 0.00077 0.00081 -0.00454 -0.00346 0.00143 55 22 H 1S -0.01228 -0.01397 0.03433 -0.00282 -0.06312 56 23 H 1S -0.01397 -0.01228 -0.02348 0.02838 -0.00580 46 47 48 49 50 46 1PZ 1.09981 47 17 H 1S -0.79233 0.87074 48 18 H 1S 0.32323 0.02118 0.85782 49 19 C 1S 0.01302 -0.00622 -0.00454 1.08631 50 1PX -0.01291 0.00949 -0.00346 0.02859 1.07750 51 1PY 0.00568 -0.01088 -0.00143 -0.02410 -0.01952 52 1PZ 0.07246 0.00352 -0.00839 -0.02398 0.05633 53 20 H 1S 0.00351 -0.02455 0.04077 0.50988 -0.08091 54 21 H 1S -0.00839 0.04077 -0.03023 0.50299 0.73364 55 22 H 1S 0.00264 -0.00775 -0.00393 -0.02348 0.02838 56 23 H 1S -0.01894 -0.00581 0.00516 0.03433 -0.00281 51 52 53 54 55 51 1PY 1.00094 52 1PZ 0.01449 1.09981 53 20 H 1S -0.27752 -0.79229 0.87074 54 21 H 1S -0.25452 0.32329 0.02118 0.85782 55 22 H 1S 0.00580 -0.01895 -0.00581 0.00516 0.86794 56 23 H 1S 0.06312 0.00263 -0.00775 -0.00392 0.00767 56 56 23 H 1S 0.86794 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12671 2 1PX 0.00000 0.96820 3 1PY 0.00000 0.00000 0.68782 4 1PZ 0.00000 0.00000 0.00000 1.00382 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12965 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.88917 7 1PY 0.00000 0.97599 8 1PZ 0.00000 0.00000 0.99904 9 3 C 1S 0.00000 0.00000 0.00000 1.12965 10 1PX 0.00000 0.00000 0.00000 0.00000 0.88917 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97597 12 1PZ 0.00000 0.99905 13 4 H 1S 0.00000 0.00000 0.87367 14 5 H 1S 0.00000 0.00000 0.00000 0.82534 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.82534 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87190 17 8 O 1S 0.00000 1.85724 18 1PX 0.00000 0.00000 1.45283 19 1PY 0.00000 0.00000 0.00000 1.40151 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.71430 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 O 1S 1.85724 22 1PX 0.00000 1.45283 23 1PY 0.00000 0.00000 1.40150 24 1PZ 0.00000 0.00000 0.00000 1.71432 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.10352 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.05080 27 1PY 0.00000 1.00040 28 1PZ 0.00000 0.00000 1.01973 29 11 C 1S 0.00000 0.00000 0.00000 1.12079 30 1PX 0.00000 0.00000 0.00000 0.00000 0.95949 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.04872 32 1PZ 0.00000 0.96767 33 12 C 1S 0.00000 0.00000 1.12078 34 1PX 0.00000 0.00000 0.00000 0.95947 35 1PY 0.00000 0.00000 0.00000 0.00000 1.04873 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.96766 37 13 C 1S 0.00000 1.10352 38 1PX 0.00000 0.00000 1.05083 39 1PY 0.00000 0.00000 0.00000 1.00039 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.01974 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 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 14 H 1S 0.85669 42 15 H 1S 0.00000 0.85669 43 16 C 1S 0.00000 0.00000 1.08631 44 1PX 0.00000 0.00000 0.00000 1.07750 45 1PY 0.00000 0.00000 0.00000 0.00000 1.00093 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.09981 47 17 H 1S 0.00000 0.87074 48 18 H 1S 0.00000 0.00000 0.85782 49 19 C 1S 0.00000 0.00000 0.00000 1.08631 50 1PX 0.00000 0.00000 0.00000 0.00000 1.07750 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 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 1PY 1.00094 52 1PZ 0.00000 1.09981 53 20 H 1S 0.00000 0.00000 0.87074 54 21 H 1S 0.00000 0.00000 0.00000 0.85782 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86794 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86794 Gross orbital populations: 1 1 1 C 1S 1.12671 2 1PX 0.96820 3 1PY 0.68782 4 1PZ 1.00382 5 2 C 1S 1.12965 6 1PX 0.88917 7 1PY 0.97599 8 1PZ 0.99904 9 3 C 1S 1.12965 10 1PX 0.88917 11 1PY 0.97597 12 1PZ 0.99905 13 4 H 1S 0.87367 14 5 H 1S 0.82534 15 6 H 1S 0.82534 16 7 H 1S 0.87190 17 8 O 1S 1.85724 18 1PX 1.45283 19 1PY 1.40151 20 1PZ 1.71430 21 9 O 1S 1.85724 22 1PX 1.45283 23 1PY 1.40150 24 1PZ 1.71432 25 10 C 1S 1.10352 26 1PX 1.05080 27 1PY 1.00040 28 1PZ 1.01973 29 11 C 1S 1.12079 30 1PX 0.95949 31 1PY 1.04872 32 1PZ 0.96767 33 12 C 1S 1.12078 34 1PX 0.95947 35 1PY 1.04873 36 1PZ 0.96766 37 13 C 1S 1.10352 38 1PX 1.05083 39 1PY 1.00039 40 1PZ 1.01974 41 14 H 1S 0.85669 42 15 H 1S 0.85669 43 16 C 1S 1.08631 44 1PX 1.07750 45 1PY 1.00093 46 1PZ 1.09981 47 17 H 1S 0.87074 48 18 H 1S 0.85782 49 19 C 1S 1.08631 50 1PX 1.07750 51 1PY 1.00094 52 1PZ 1.09981 53 20 H 1S 0.87074 54 21 H 1S 0.85782 55 22 H 1S 0.86794 56 23 H 1S 0.86794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.786550 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993854 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993840 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873670 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825338 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825338 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871904 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425884 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425889 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174451 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.096665 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096641 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.174483 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856689 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856687 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264554 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870737 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857824 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.264558 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870736 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857824 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867941 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867941 Mulliken charges: 1 1 C 0.213450 2 C 0.006146 3 C 0.006160 4 H 0.126330 5 H 0.174662 6 H 0.174662 7 H 0.128096 8 O -0.425884 9 O -0.425889 10 C -0.174451 11 C -0.096665 12 C -0.096641 13 C -0.174483 14 H 0.143311 15 H 0.143313 16 C -0.264554 17 H 0.129263 18 H 0.142176 19 C -0.264558 20 H 0.129264 21 H 0.142176 22 H 0.132059 23 H 0.132059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467875 2 C 0.180808 3 C 0.180822 8 O -0.425884 9 O -0.425889 10 C -0.031140 11 C 0.035393 12 C 0.035418 13 C -0.031170 16 C 0.006885 19 C 0.006882 APT charges: 1 1 C 0.213450 2 C 0.006146 3 C 0.006160 4 H 0.126330 5 H 0.174662 6 H 0.174662 7 H 0.128096 8 O -0.425884 9 O -0.425889 10 C -0.174451 11 C -0.096665 12 C -0.096641 13 C -0.174483 14 H 0.143311 15 H 0.143313 16 C -0.264554 17 H 0.129263 18 H 0.142176 19 C -0.264558 20 H 0.129264 21 H 0.142176 22 H 0.132059 23 H 0.132059 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.467875 2 C 0.180808 3 C 0.180822 8 O -0.425884 9 O -0.425889 10 C -0.031140 11 C 0.035393 12 C 0.035418 13 C -0.031170 16 C 0.006885 19 C 0.006882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0000 Z= -0.8204 Tot= 1.4153 N-N= 3.821453320124D+02 E-N=-6.880831793249D+02 KE=-3.752900199494D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023694 2 O -1.086772 -1.118404 3 O -1.057414 -0.868346 4 O -0.964279 -0.969623 5 O -0.953673 -0.967469 6 O -0.944924 -0.984036 7 O -0.867807 -0.803185 8 O -0.801064 -0.736001 9 O -0.787714 -0.817655 10 O -0.765504 -0.794925 11 O -0.658268 -0.633353 12 O -0.634238 -0.606764 13 O -0.621556 -0.602767 14 O -0.602478 -0.640961 15 O -0.583669 -0.555585 16 O -0.567806 -0.543467 17 O -0.552638 -0.507346 18 O -0.528804 -0.499502 19 O -0.502931 -0.527581 20 O -0.499282 -0.494009 21 O -0.493850 -0.487795 22 O -0.486209 -0.342757 23 O -0.463800 -0.415812 24 O -0.461720 -0.470802 25 O -0.443937 -0.403955 26 O -0.429386 -0.448083 27 O -0.423915 -0.445393 28 O -0.388789 -0.382043 29 O -0.308447 -0.370850 30 O -0.298957 -0.302340 31 V 0.016332 -0.300415 32 V 0.017875 -0.285191 33 V 0.061144 -0.190744 34 V 0.083466 -0.151134 35 V 0.089348 -0.257394 36 V 0.113459 -0.133737 37 V 0.143964 -0.214548 38 V 0.148815 -0.227471 39 V 0.162427 -0.159896 40 V 0.168105 -0.154058 41 V 0.173746 -0.219009 42 V 0.184889 -0.270750 43 V 0.185583 -0.196645 44 V 0.188629 -0.267239 45 V 0.192295 -0.245693 46 V 0.199759 -0.226007 47 V 0.207496 -0.259823 48 V 0.208361 -0.240239 49 V 0.212163 -0.257051 50 V 0.217984 -0.270278 51 V 0.219139 -0.261650 52 V 0.227083 -0.263246 53 V 0.230032 -0.261829 54 V 0.236029 -0.243494 55 V 0.239532 -0.246724 56 V 0.241071 -0.215538 Total kinetic energy from orbitals=-3.752900199494D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.134 0.002 83.072 0.869 -0.001 68.598 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001662 -0.000001107 -0.000001531 2 6 0.000018174 -0.000028665 0.000020769 3 6 0.000013747 0.000031518 0.000014875 4 1 -0.000000201 0.000000004 -0.000000075 5 1 0.000003047 0.000000323 -0.000001782 6 1 -0.000000230 0.000000388 -0.000001753 7 1 0.000000369 0.000000108 0.000000153 8 8 -0.000004584 -0.000001018 -0.000001339 9 8 -0.000008381 0.000002469 0.000000464 10 6 -0.000004078 -0.000023398 0.000015409 11 6 -0.000012702 0.000001761 -0.000029893 12 6 -0.000011212 -0.000003318 -0.000036365 13 6 -0.000007732 0.000024337 0.000017160 14 1 0.000000512 0.000000064 0.000000526 15 1 0.000001100 -0.000000139 0.000000769 16 6 0.000007057 -0.000001276 0.000002100 17 1 -0.000000494 0.000000093 -0.000001416 18 1 0.000000517 -0.000000459 -0.000000483 19 6 0.000005270 -0.000000564 0.000002474 20 1 -0.000000578 -0.000000023 0.000000145 21 1 0.000000706 0.000000427 -0.000000818 22 1 0.000001923 -0.000001678 0.000000838 23 1 -0.000000567 0.000000155 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036365 RMS 0.000010412 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 -2.366885 0.000058 0.324490 2 6 0 -0.597362 -0.692709 -0.971449 3 6 0 -0.597314 0.692582 -0.971515 4 1 0 -2.199803 0.000108 1.409534 5 1 0 -0.242784 -1.421258 -1.674932 6 1 0 -0.242648 1.421032 -1.675058 7 1 0 -3.412447 0.000073 -0.007797 8 8 0 -1.711332 1.164672 -0.247403 9 8 0 -1.711404 -1.164657 -0.247284 10 6 0 0.639488 0.709709 1.445262 11 6 0 1.040795 1.360616 0.299488 12 6 0 1.040658 -1.360586 0.299678 13 6 0 0.639426 -0.709481 1.445365 14 1 0 0.165703 1.247034 2.261723 15 1 0 0.165585 -1.246645 2.261900 16 6 0 2.118125 0.771073 -0.578385 17 1 0 2.052494 1.157231 -1.612061 18 1 0 3.093981 1.135938 -0.189805 19 6 0 2.118059 -0.771267 -0.578268 20 1 0 2.052418 -1.157574 -1.611890 21 1 0 3.093872 -1.136157 -0.189606 22 1 0 0.875370 -2.431116 0.185000 23 1 0 0.875631 2.431152 0.184670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300130 0.000000 3 C 2.300131 1.385291 0.000000 4 H 1.097833 2.952439 2.952438 0.000000 5 H 3.244940 1.073032 2.255839 3.919712 0.000000 6 H 3.244956 2.255834 1.073033 3.919718 2.842290 7 H 1.097094 3.055042 3.055045 1.865297 3.853088 8 O 1.453663 2.283645 1.410051 2.083328 3.298713 9 O 1.453665 1.410050 2.283647 2.083329 2.064187 10 C 3.286032 3.055661 2.714918 2.926838 3.880081 11 C 3.669336 2.918044 2.178329 3.685738 3.644823 12 C 3.669239 2.178287 2.917942 3.685629 2.355841 13 C 3.285987 2.714943 3.055588 2.926777 3.319815 14 H 3.423714 3.846853 3.368003 2.806540 4.773248 15 H 3.423629 3.368009 3.846764 2.806418 3.961805 16 C 4.639500 3.109827 2.744871 4.815674 3.403325 17 H 4.961873 3.294601 2.765444 5.343314 3.452660 18 H 5.601408 4.192962 3.799117 5.645542 4.458571 19 C 4.639465 2.744863 3.109782 4.815632 2.683046 20 H 4.961846 2.765428 3.294576 5.343277 2.311158 21 H 5.601352 3.799096 4.192914 5.645471 3.663434 22 H 4.054908 2.555068 3.641952 4.106948 2.393622 23 H 4.055080 3.642091 2.555182 4.107136 4.421542 6 7 8 9 10 6 H 0.000000 7 H 3.853117 0.000000 8 O 2.064207 2.075450 0.000000 9 O 3.298722 2.075451 2.329329 0.000000 10 C 3.319720 4.362699 2.932313 3.450312 0.000000 11 C 2.355781 4.666570 2.812772 3.774992 1.377507 12 C 3.644702 4.666485 3.774874 2.812722 2.399880 13 C 3.879971 4.362663 3.450214 2.932345 1.419190 14 H 3.961726 4.416876 3.134607 3.954099 1.086186 15 H 4.773133 4.416803 3.953969 3.134616 2.172281 16 C 2.682981 5.613131 3.863834 4.303716 2.507046 17 H 2.311111 5.811907 4.003590 4.628251 3.397659 18 H 3.663379 6.607339 4.805744 5.328017 2.979874 19 C 3.403242 5.613101 4.303669 3.863818 2.911037 20 H 3.452611 5.811885 4.628224 4.003568 3.850882 21 H 4.458492 6.607289 5.327959 4.805707 3.479083 22 H 4.421405 4.932872 4.450583 2.912420 3.392445 23 H 2.393633 4.933032 2.912565 4.450750 2.146677 11 12 13 14 15 11 C 0.000000 12 C 2.721203 0.000000 13 C 2.399883 1.377506 0.000000 14 H 2.151524 3.378587 2.172282 0.000000 15 H 3.378590 2.151523 1.086186 2.493679 0.000000 16 C 1.509590 2.544779 2.911040 3.479182 3.993848 17 H 2.172307 3.319331 3.850874 4.309786 4.934229 18 H 2.122607 3.269306 3.479108 3.820621 4.501451 19 C 2.544775 1.509596 2.507043 3.993844 3.479180 20 H 3.319341 2.172317 3.397667 4.934239 4.309793 21 H 3.269284 2.122606 2.979847 4.501421 3.820596 22 H 3.797066 1.089269 2.146676 4.283129 2.494049 23 H 1.089270 3.797070 3.392451 2.494050 4.283135 16 17 18 19 20 16 C 0.000000 17 H 1.105401 0.000000 18 H 1.111943 1.762941 0.000000 19 C 1.542340 2.189093 2.177328 0.000000 20 H 2.189093 2.314804 2.892641 1.105403 0.000000 21 H 2.177329 2.892659 2.272095 1.111942 1.762946 22 H 3.518695 4.182258 4.217415 2.209515 2.497232 23 H 2.209504 2.497223 2.595937 3.518691 4.182273 21 22 23 21 H 0.000000 22 H 2.595959 0.000000 23 H 4.217389 4.862268 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9490940 1.0784575 0.9918149 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9806665997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.071566 -0.000002 -0.007555 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710327010421E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-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=6.01D-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=1.73D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646680 -0.000001043 0.000356388 2 6 -0.007910496 0.002513312 -0.007678652 3 6 -0.007914170 -0.002511404 -0.007683226 4 1 -0.000015892 -0.000000008 0.000019915 5 1 0.000603884 -0.000104531 0.000966203 6 1 0.000600653 0.000105199 0.000966355 7 1 -0.000044443 0.000000111 0.000032495 8 8 -0.000232472 0.000322827 0.000611864 9 8 -0.000236254 -0.000321493 0.000613590 10 6 0.000543398 0.002526911 -0.000925979 11 6 0.008150678 0.003134291 0.007007451 12 6 0.008152213 -0.003135207 0.007001886 13 6 0.000539482 -0.002525891 -0.000923668 14 1 -0.000527649 -0.000159458 -0.000255603 15 1 -0.000527069 0.000159420 -0.000255374 16 6 -0.000324958 -0.000038587 0.000158789 17 1 -0.000264386 0.000026254 0.000062961 18 1 0.000121538 -0.000068005 -0.000233432 19 6 -0.000326751 0.000036919 0.000159183 20 1 -0.000264485 -0.000026148 0.000064526 21 1 0.000121745 0.000067933 -0.000233787 22 1 0.000202223 -0.000072064 0.000084548 23 1 0.000199890 0.000070660 0.000083569 ------------------------------------------------------------------- Cartesian Forces: Max 0.008152213 RMS 0.002764170 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 = 0.000019521 at pt 24 Maximum DWI gradient std dev = 0.030272412 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.25778 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367922 0.000057 0.325057 2 6 0 -0.610562 -0.687629 -0.983881 3 6 0 -0.610524 0.687506 -0.983956 4 1 0 -2.200133 0.000109 1.409958 5 1 0 -0.230295 -1.427108 -1.660579 6 1 0 -0.230200 1.426894 -1.660720 7 1 0 -3.413467 0.000074 -0.007122 8 8 0 -1.711743 1.165105 -0.246645 9 8 0 -1.711817 -1.165088 -0.246526 10 6 0 0.640548 0.714215 1.443312 11 6 0 1.054064 1.365449 0.311537 12 6 0 1.053929 -1.365421 0.311725 13 6 0 0.640482 -0.713989 1.443415 14 1 0 0.155248 1.244576 2.257596 15 1 0 0.155139 -1.244189 2.257776 16 6 0 2.117763 0.771025 -0.578093 17 1 0 2.047267 1.157511 -1.611130 18 1 0 3.096824 1.134664 -0.194785 19 6 0 2.117697 -0.771221 -0.577975 20 1 0 2.047190 -1.157857 -1.610955 21 1 0 3.096717 -1.134885 -0.194590 22 1 0 0.880077 -2.433332 0.187224 23 1 0 0.880302 2.433356 0.186877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296638 0.000000 3 C 2.296639 1.375134 0.000000 4 H 1.097799 2.954689 2.954691 0.000000 5 H 3.247923 1.072079 2.252551 3.917322 0.000000 6 H 3.247927 2.252552 1.072078 3.917322 2.854002 7 H 1.097044 3.046845 3.046844 1.865554 3.860486 8 O 1.454218 2.277880 1.408691 2.083284 3.303554 9 O 1.454216 1.408695 2.277884 2.083284 2.064730 10 C 3.288071 3.069481 2.730847 2.929254 3.870113 11 C 3.684355 2.943505 2.215573 3.696010 3.652013 12 C 3.684260 2.215520 2.943416 3.695904 2.354361 13 C 3.288022 2.730856 3.069419 2.929190 3.301753 14 H 3.413198 3.850592 3.377039 2.795534 4.758008 15 H 3.413120 3.377040 3.850521 2.795421 3.941513 16 C 4.640199 3.120272 2.759574 4.815692 3.393662 17 H 4.958066 3.295761 2.770939 5.339191 3.445285 18 H 5.605445 4.205726 3.816695 5.649794 4.447577 19 C 4.640163 2.759555 3.120238 4.815650 2.667449 20 H 4.958037 2.770918 3.295745 5.339153 2.293883 21 H 5.605391 3.816666 4.205691 5.649726 3.647400 22 H 4.060774 2.577009 3.651463 4.111497 2.379031 23 H 4.060911 3.651561 2.577093 4.111655 4.421505 6 7 8 9 10 6 H 0.000000 7 H 3.860491 0.000000 8 O 2.064730 2.076182 0.000000 9 O 3.303559 2.076182 2.330193 0.000000 10 C 3.301686 4.364492 2.931301 3.452673 0.000000 11 C 2.354337 4.682374 2.828673 3.790139 1.369678 12 C 3.651924 4.682293 3.790023 2.828626 2.403386 13 C 3.870029 4.364453 3.452573 2.931331 1.428204 14 H 3.941447 4.406071 3.124611 3.945001 1.086211 15 H 4.757918 4.406007 3.944879 3.124629 2.175849 16 C 2.667429 5.613812 3.863971 4.303970 2.504291 17 H 2.293880 5.807936 3.999004 4.624643 3.391900 18 H 3.647389 6.611081 4.808942 5.330531 2.982186 19 C 3.393621 5.613781 4.303921 3.863957 2.911030 20 H 3.445275 5.807914 4.624616 3.998982 3.848616 21 H 4.447541 6.611034 5.330473 4.808909 3.483485 22 H 4.421421 4.939004 4.455841 2.917961 3.397380 23 H 2.379032 4.939124 2.918065 4.455976 2.142792 11 12 13 14 15 11 C 0.000000 12 C 2.730871 0.000000 13 C 2.403386 1.369681 0.000000 14 H 2.147004 3.377296 2.175849 0.000000 15 H 3.377296 2.147006 1.086211 2.488765 0.000000 16 C 1.508720 2.547140 2.911035 3.480926 3.994388 17 H 2.174014 3.324045 3.848610 4.307477 4.931201 18 H 2.117189 3.268087 3.483508 3.831334 4.508603 19 C 2.547137 1.508722 2.504288 3.994384 3.480922 20 H 3.324056 2.174016 3.391905 4.931208 4.307481 21 H 3.268068 2.117188 2.982164 4.508579 3.831309 22 H 3.804795 1.089109 2.142793 4.282385 2.495352 23 H 1.089109 3.804792 3.397379 2.495352 4.282385 16 17 18 19 20 16 C 0.000000 17 H 1.105217 0.000000 18 H 1.112527 1.762987 0.000000 19 C 1.542246 2.189149 2.176676 0.000000 20 H 2.189148 2.315368 2.891871 1.105217 0.000000 21 H 2.176676 2.891887 2.269549 1.112527 1.762987 22 H 3.519302 4.182172 4.217878 2.209038 2.494481 23 H 2.209035 2.494477 2.597159 3.519298 4.182181 21 22 23 21 H 0.000000 22 H 2.597160 0.000000 23 H 4.217862 4.866689 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9431803 1.0747317 0.9887543 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7353196528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000083 0.000000 0.000200 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.942438816509E-02 A.U. after 15 cycles NFock= 14 Conv=0.24D-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=7.21D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.34D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.70D-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 -0.001066200 0.000000184 0.000589558 2 6 -0.012466258 0.003634928 -0.012120949 3 6 -0.012468294 -0.003634957 -0.012122202 4 1 -0.000032006 0.000000031 0.000033481 5 1 0.000830127 -0.000272134 0.001218036 6 1 0.000829792 0.000272438 0.001217431 7 1 -0.000084083 -0.000000010 0.000057780 8 8 -0.000652753 0.000535183 0.000982206 9 8 -0.000652316 -0.000534384 0.000981753 10 6 0.000813989 0.003501030 -0.001259436 11 6 0.012836099 0.004897671 0.010909272 12 6 0.012836941 -0.004897577 0.010911169 13 6 0.000813472 -0.003501806 -0.001259477 14 1 -0.000811373 -0.000217680 -0.000355419 15 1 -0.000811327 0.000217630 -0.000355387 16 6 -0.000215018 -0.000012878 0.000396952 17 1 -0.000461721 0.000024525 0.000099209 18 1 0.000251093 -0.000118958 -0.000450520 19 6 -0.000214756 0.000012645 0.000396799 20 1 -0.000461723 -0.000024514 0.000099174 21 1 0.000251150 0.000118858 -0.000450580 22 1 0.000467712 -0.000197696 0.000240658 23 1 0.000467452 0.000197470 0.000240492 ------------------------------------------------------------------- Cartesian Forces: Max 0.012836941 RMS 0.004321863 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 = 0.000015859 at pt 45 Maximum DWI gradient std dev = 0.019033530 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51555 # 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 -2.369079 0.000058 0.325693 2 6 0 -0.623925 -0.683665 -0.996759 3 6 0 -0.623887 0.683542 -0.996835 4 1 0 -2.200578 0.000109 1.410432 5 1 0 -0.219967 -1.432279 -1.647944 6 1 0 -0.219875 1.432065 -1.648088 7 1 0 -3.414634 0.000074 -0.006345 8 8 0 -1.712395 1.165543 -0.245852 9 8 0 -1.712469 -1.165526 -0.245733 10 6 0 0.641434 0.717878 1.441975 11 6 0 1.067722 1.370591 0.323208 12 6 0 1.067588 -1.370563 0.323398 13 6 0 0.641368 -0.717653 1.442078 14 1 0 0.145012 1.242160 2.253574 15 1 0 0.144903 -1.241773 2.253754 16 6 0 2.117711 0.771028 -0.577593 17 1 0 2.041119 1.157702 -1.610004 18 1 0 3.100522 1.133154 -0.201016 19 6 0 2.117644 -0.771224 -0.577476 20 1 0 2.041042 -1.158047 -1.609829 21 1 0 3.100416 -1.133377 -0.200821 22 1 0 0.887034 -2.436275 0.191070 23 1 0 0.887258 2.436298 0.190722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293888 0.000000 3 C 2.293889 1.367207 0.000000 4 H 1.097749 2.957694 2.957696 0.000000 5 H 3.250463 1.071282 2.250287 3.915127 0.000000 6 H 3.250467 2.250289 1.071281 3.915128 2.864343 7 H 1.097012 3.039158 3.039156 1.865795 3.866831 8 O 1.454735 2.273368 1.407533 2.083228 3.307851 9 O 1.454734 1.407536 2.273371 2.083228 2.065167 10 C 3.290067 3.084296 2.747727 2.931419 3.861707 11 C 3.699996 2.970514 2.253018 3.707029 3.660555 12 C 3.699904 2.252966 2.970429 3.706925 2.355375 13 C 3.290018 2.747735 3.084236 2.931355 3.286460 14 H 3.402970 3.855481 3.386505 2.784847 4.744225 15 H 3.402892 3.386505 3.855413 2.784734 3.923349 16 C 4.641294 3.131836 2.774847 4.816034 3.385993 17 H 4.953475 3.296841 2.775439 5.334327 3.438306 18 H 5.610514 4.219661 3.834931 5.655282 4.438546 19 C 4.641258 2.774827 3.131804 4.815992 2.654679 20 H 4.953445 2.775417 3.296826 5.334289 2.277897 21 H 5.610461 3.834902 4.219629 5.655216 3.634343 22 H 4.068921 2.601072 3.664323 4.117786 2.369690 23 H 4.069056 3.664418 2.601154 4.117941 4.424084 6 7 8 9 10 6 H 0.000000 7 H 3.866834 0.000000 8 O 2.065167 2.076849 0.000000 9 O 3.307856 2.076848 2.331069 0.000000 10 C 3.286397 4.366299 2.930815 3.454914 0.000000 11 C 2.355355 4.698770 2.845158 3.805923 1.363596 12 C 3.660470 4.698690 3.805809 2.845112 2.407158 13 C 3.861626 4.366259 3.454813 2.930844 1.435531 14 H 3.923287 4.395577 3.114958 3.936207 1.086278 15 H 4.744138 4.395514 3.936085 3.114977 2.178478 16 C 2.654664 5.614939 3.864635 4.304724 2.502174 17 H 2.277899 5.803195 3.993725 4.620394 3.386316 18 H 3.634337 6.615816 4.813235 5.333930 2.986467 19 C 3.385955 5.614909 4.304677 3.864621 2.911152 20 H 3.438298 5.803172 4.620367 3.993702 3.845973 21 H 4.438514 6.615770 5.333874 4.813202 3.488914 22 H 4.424004 4.947638 4.463298 2.926263 3.402024 23 H 2.369694 4.947757 2.926365 4.463430 2.139867 11 12 13 14 15 11 C 0.000000 12 C 2.741154 0.000000 13 C 2.407158 1.363598 0.000000 14 H 2.143409 3.376840 2.178477 0.000000 15 H 3.376841 2.143411 1.086278 2.483934 0.000000 16 C 1.507778 2.549697 2.911156 3.482674 3.994981 17 H 2.174886 3.328352 3.845966 4.304601 4.927651 18 H 2.112690 3.267481 3.488937 3.843427 4.516842 19 C 2.549694 1.507780 2.502171 3.994977 3.482670 20 H 3.328363 2.174889 3.386321 4.927658 4.304606 21 H 3.267462 2.112689 2.986446 4.516819 3.843403 22 H 3.813442 1.088969 2.139868 4.281986 2.496449 23 H 1.088968 3.813439 3.402023 2.496449 4.281986 16 17 18 19 20 16 C 0.000000 17 H 1.105104 0.000000 18 H 1.113043 1.763004 0.000000 19 C 1.542252 2.189229 2.175874 0.000000 20 H 2.189228 2.315749 2.890823 1.105103 0.000000 21 H 2.175874 2.890838 2.266532 1.113043 1.763004 22 H 3.520256 4.182397 4.218304 2.208497 2.491754 23 H 2.208494 2.491750 2.598111 3.520252 4.182406 21 22 23 21 H 0.000000 22 H 2.598111 0.000000 23 H 4.218288 4.872573 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9364903 1.0705826 0.9854058 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4426884732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124478946760E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.37D-08 Max=5.82D-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 -0.001362621 0.000000214 0.000752108 2 6 -0.014682743 0.003236384 -0.014493885 3 6 -0.014683801 -0.003236653 -0.014494347 4 1 -0.000048481 0.000000019 0.000044185 5 1 0.000759660 -0.000307468 0.001162675 6 1 0.000759344 0.000307548 0.001162368 7 1 -0.000114164 -0.000000013 0.000078161 8 8 -0.001161151 0.000630130 0.001176020 9 8 -0.001160582 -0.000629338 0.001175730 10 6 0.000802204 0.003333765 -0.000939708 11 6 0.015272593 0.005899877 0.012418873 12 6 0.015273706 -0.005899915 0.012420889 13 6 0.000801775 -0.003334249 -0.000939260 14 1 -0.000915889 -0.000235040 -0.000388837 15 1 -0.000915861 0.000235038 -0.000388853 16 6 0.000158774 0.000042892 0.000697733 17 1 -0.000622826 0.000012492 0.000129393 18 1 0.000375414 -0.000156471 -0.000649565 19 6 0.000159072 -0.000043069 0.000697670 20 1 -0.000622844 -0.000012450 0.000129382 21 1 0.000375507 0.000156345 -0.000649653 22 1 0.000776515 -0.000311786 0.000449514 23 1 0.000776398 0.000311750 0.000449405 ------------------------------------------------------------------- Cartesian Forces: Max 0.015273706 RMS 0.005053200 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 = 0.000010562 at pt 45 Maximum DWI gradient std dev = 0.010376743 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.77332 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370358 0.000058 0.326392 2 6 0 -0.637380 -0.680748 -1.009978 3 6 0 -0.637343 0.680624 -1.010054 4 1 0 -2.201141 0.000109 1.410958 5 1 0 -0.212287 -1.436684 -1.637673 6 1 0 -0.212198 1.436471 -1.637821 7 1 0 -3.415972 0.000074 -0.005431 8 8 0 -1.713328 1.165975 -0.245051 9 8 0 -1.713401 -1.165958 -0.244932 10 6 0 0.642162 0.720772 1.441177 11 6 0 1.081660 1.375903 0.334524 12 6 0 1.081527 -1.375875 0.334716 13 6 0 0.642096 -0.720546 1.441281 14 1 0 0.135206 1.239868 2.249726 15 1 0 0.135098 -1.239481 2.249906 16 6 0 2.118047 0.771081 -0.576869 17 1 0 2.033994 1.157730 -1.608674 18 1 0 3.105115 1.131494 -0.208609 19 6 0 2.117981 -0.771277 -0.576752 20 1 0 2.033916 -1.158075 -1.608500 21 1 0 3.105010 -1.131718 -0.208415 22 1 0 0.896629 -2.439992 0.196835 23 1 0 0.896852 2.440015 0.196486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291854 0.000000 3 C 2.291855 1.361372 0.000000 4 H 1.097687 2.961393 2.961395 0.000000 5 H 3.252545 1.070582 2.248905 3.913319 0.000000 6 H 3.252548 2.248906 1.070581 3.913321 2.873155 7 H 1.097003 3.032030 3.032027 1.866004 3.871961 8 O 1.455198 2.270058 1.406605 2.083164 3.311549 9 O 1.455196 1.406607 2.270061 2.083164 2.065518 10 C 3.292028 3.099943 2.765371 2.933367 3.855388 11 C 3.716106 2.998767 2.290475 3.718643 3.670764 12 C 3.716015 2.290425 2.998685 3.718540 2.359655 13 C 3.291979 2.765378 3.099885 2.933302 3.274566 14 H 3.393257 3.861519 3.396432 2.774717 4.732500 15 H 3.393180 3.396432 3.861451 2.774605 3.908048 16 C 4.642859 3.144483 2.790701 4.816767 3.380827 17 H 4.948030 3.297677 2.778852 5.328661 3.431851 18 H 5.616687 4.234700 3.853776 5.662100 4.432033 19 C 4.642824 2.790681 3.144453 4.816726 2.645462 20 H 4.948001 2.778830 3.297663 5.328623 2.263604 21 H 5.616635 3.853747 4.234669 5.662035 3.624947 22 H 4.079686 2.627647 3.680747 4.126060 2.366801 23 H 4.079820 3.680841 2.627727 4.126215 4.429800 6 7 8 9 10 6 H 0.000000 7 H 3.871963 0.000000 8 O 2.065518 2.077436 0.000000 9 O 3.311553 2.077435 2.331933 0.000000 10 C 3.274505 4.368126 2.930853 3.457078 0.000000 11 C 2.359636 4.715630 2.862156 3.822197 1.359058 12 C 3.670683 4.715552 3.822086 2.862111 2.411063 13 C 3.855309 4.368086 3.456978 2.930882 1.441318 14 H 3.907987 4.385623 3.105873 3.927934 1.086378 15 H 4.732415 4.385560 3.927812 3.105892 2.180309 16 C 2.645450 5.616615 3.865938 4.306077 2.500656 17 H 2.263609 5.797644 3.987725 4.615439 3.380787 18 H 3.624945 6.621628 4.818703 5.338323 2.992762 19 C 3.380792 5.616585 4.306030 3.865924 2.911407 20 H 3.431845 5.797622 4.615413 3.987702 3.842860 21 H 4.432005 6.621583 5.338269 4.818671 3.495496 22 H 4.429721 4.959169 4.473269 2.937785 3.406401 23 H 2.366807 4.959288 2.937885 4.473400 2.137738 11 12 13 14 15 11 C 0.000000 12 C 2.751778 0.000000 13 C 2.411064 1.359059 0.000000 14 H 2.140626 3.377114 2.180309 0.000000 15 H 3.377115 2.140627 1.086377 2.479350 0.000000 16 C 1.506833 2.552407 2.911411 3.484402 3.995636 17 H 2.174984 3.332133 3.842854 4.301092 4.923522 18 H 2.109288 3.267569 3.495519 3.856878 4.526237 19 C 2.552404 1.506834 2.500653 3.995632 3.484399 20 H 3.332143 2.174987 3.380792 4.923529 4.301097 21 H 3.267551 2.109286 2.992742 4.526214 3.856856 22 H 3.822859 1.088827 2.137739 4.281997 2.497250 23 H 1.088827 3.822856 3.406400 2.497249 4.281997 16 17 18 19 20 16 C 0.000000 17 H 1.105072 0.000000 18 H 1.113470 1.763001 0.000000 19 C 1.542358 2.189289 2.174971 0.000000 20 H 2.189288 2.315805 2.889513 1.105071 0.000000 21 H 2.174971 2.889528 2.263212 1.113470 1.763001 22 H 3.521573 4.182949 4.218686 2.207883 2.489170 23 H 2.207881 2.489167 2.598606 3.521569 4.182958 21 22 23 21 H 0.000000 22 H 2.598606 0.000000 23 H 4.218671 4.880008 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291528 1.0660109 0.9817775 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1035072694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157612765005E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-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=5.20D-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 -0.001550139 0.000000250 0.000849340 2 6 -0.015436678 0.002475460 -0.015412429 3 6 -0.015437123 -0.002475950 -0.015412341 4 1 -0.000060641 0.000000011 0.000051201 5 1 0.000544021 -0.000282173 0.000937540 6 1 0.000543798 0.000282226 0.000937304 7 1 -0.000136572 -0.000000014 0.000096681 8 8 -0.001639545 0.000633931 0.001209118 9 8 -0.001638887 -0.000633211 0.001208929 10 6 0.000712807 0.002771487 -0.000530257 11 6 0.016169012 0.006189510 0.012698590 12 6 0.016170173 -0.006189542 0.012700728 13 6 0.000712561 -0.002771795 -0.000529772 14 1 -0.000907830 -0.000227005 -0.000383687 15 1 -0.000907830 0.000227022 -0.000383704 16 6 0.000636433 0.000098482 0.000975791 17 1 -0.000739309 -0.000006734 0.000155777 18 1 0.000468926 -0.000171390 -0.000806554 19 6 0.000636796 -0.000098610 0.000975781 20 1 -0.000739336 0.000006797 0.000155763 21 1 0.000469034 0.000171246 -0.000806653 22 1 0.001065179 -0.000400961 0.000656469 23 1 0.001065151 0.000400964 0.000656387 ------------------------------------------------------------------- Cartesian Forces: Max 0.016170173 RMS 0.005287276 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 = 0.000006433 at pt 34 Maximum DWI gradient std dev = 0.007225194 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03111 # 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 -2.371748 0.000058 0.327148 2 6 0 -0.650871 -0.678635 -1.023385 3 6 0 -0.650834 0.678511 -1.023461 4 1 0 -2.201791 0.000109 1.411527 5 1 0 -0.207395 -1.440315 -1.630041 6 1 0 -0.207308 1.440102 -1.630190 7 1 0 -3.417483 0.000074 -0.004341 8 8 0 -1.714535 1.166380 -0.244282 9 8 0 -1.714608 -1.166362 -0.244163 10 6 0 0.642778 0.723035 1.440772 11 6 0 1.095740 1.381189 0.345556 12 6 0 1.095608 -1.381160 0.345749 13 6 0 0.642711 -0.722810 1.440876 14 1 0 0.126008 1.237741 2.246078 15 1 0 0.125900 -1.237354 2.246258 16 6 0 2.118797 0.771174 -0.575931 17 1 0 2.025962 1.157562 -1.607124 18 1 0 3.110468 1.129825 -0.217458 19 6 0 2.118731 -0.771370 -0.575814 20 1 0 2.025884 -1.157907 -1.606949 21 1 0 3.110365 -1.130051 -0.217266 22 1 0 0.908858 -2.444383 0.204533 23 1 0 0.909081 2.444406 0.204183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290411 0.000000 3 C 2.290412 1.357147 0.000000 4 H 1.097617 2.965611 2.965613 0.000000 5 H 3.254180 1.069980 2.248111 3.911978 0.000000 6 H 3.254182 2.248112 1.069980 3.911980 2.880418 7 H 1.097017 3.025432 3.025430 1.866169 3.875859 8 O 1.455599 2.267700 1.405914 2.083101 3.314613 9 O 1.455598 1.405917 2.267703 2.083101 2.065768 10 C 3.293967 3.116132 2.783497 2.935141 3.851333 11 C 3.732470 3.027792 2.327763 3.730602 3.682666 12 C 3.732381 2.327715 3.027712 3.730500 2.367501 13 C 3.293918 2.783503 3.116074 2.935076 3.266194 14 H 3.384219 3.868518 3.406773 2.765296 4.723075 15 H 3.384141 3.406773 3.868451 2.765183 3.895891 16 C 4.644907 3.158041 2.807085 4.817885 3.378313 17 H 4.941768 3.298151 2.781257 5.322203 3.425985 18 H 5.623848 4.250614 3.873076 5.670093 4.428231 19 C 4.644873 2.807065 3.158011 4.817843 2.640027 20 H 4.941739 2.781234 3.298137 5.322165 2.251183 21 H 5.623797 3.873047 4.250584 5.670029 3.619354 22 H 4.093007 2.656766 3.700416 4.136244 2.370619 23 H 4.093140 3.700508 2.656845 4.136399 4.438689 6 7 8 9 10 6 H 0.000000 7 H 3.875859 0.000000 8 O 2.065768 2.077949 0.000000 9 O 3.314616 2.077948 2.332742 0.000000 10 C 3.266136 4.369981 2.931362 3.459204 0.000000 11 C 2.367484 4.732767 2.879531 3.838729 1.355670 12 C 3.682588 4.732690 3.838620 2.879487 2.414905 13 C 3.851256 4.369942 3.459105 2.931390 1.445845 14 H 3.895832 4.376361 3.097513 3.920316 1.086504 15 H 4.722991 4.376297 3.920194 3.097532 2.181535 16 C 2.640018 5.618870 3.867895 4.308028 2.499608 17 H 2.251190 5.791354 3.981047 4.609788 3.375156 18 H 3.619354 6.628416 4.825216 5.343645 3.000783 19 C 3.378281 5.618840 4.307983 3.867880 2.911752 20 H 3.425980 5.791331 4.609762 3.981022 3.839209 21 H 4.428205 6.628372 5.343593 4.825184 3.503142 22 H 4.438611 4.973552 4.485670 2.952497 3.410517 23 H 2.370628 4.973670 2.952598 4.485800 2.136162 11 12 13 14 15 11 C 0.000000 12 C 2.762349 0.000000 13 C 2.414906 1.355670 0.000000 14 H 2.138444 3.377871 2.181534 0.000000 15 H 3.377872 2.138444 1.086503 2.475094 0.000000 16 C 1.505955 2.555182 2.911757 3.486062 3.996320 17 H 2.174460 3.335324 3.839203 4.296907 4.918781 18 H 2.106964 3.268320 3.503163 3.871389 4.536638 19 C 2.555179 1.505956 2.499606 3.996316 3.486058 20 H 3.335333 2.174463 3.375161 4.918788 4.296912 21 H 3.268303 2.106962 3.000765 4.536616 3.871368 22 H 3.832729 1.088697 2.136163 4.282382 2.497715 23 H 1.088696 3.832727 3.410516 2.497715 4.282382 16 17 18 19 20 16 C 0.000000 17 H 1.105112 0.000000 18 H 1.113798 1.762979 0.000000 19 C 1.542544 2.189289 2.174053 0.000000 20 H 2.189288 2.315469 2.888031 1.105111 0.000000 21 H 2.174052 2.888046 2.259876 1.113798 1.762979 22 H 3.523193 4.183782 4.219020 2.207194 2.486813 23 H 2.207192 2.486810 2.598463 3.523190 4.183791 21 22 23 21 H 0.000000 22 H 2.598464 0.000000 23 H 4.219006 4.888790 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214266 1.0610733 0.9779229 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7268114448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191272995726E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.27D-09 Max=5.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001654779 0.000000233 0.000898679 2 6 -0.015342580 0.001758576 -0.015392169 3 6 -0.015342715 -0.001759157 -0.015391791 4 1 -0.000066164 0.000000010 0.000054837 5 1 0.000283670 -0.000232009 0.000648445 6 1 0.000283520 0.000232059 0.000648272 7 1 -0.000152513 -0.000000010 0.000114405 8 8 -0.002035089 0.000571173 0.001115359 9 8 -0.002034481 -0.000570540 0.001115300 10 6 0.000620430 0.002159546 -0.000197833 11 6 0.016118537 0.005980905 0.012352231 12 6 0.016119673 -0.005980921 0.012354311 13 6 0.000620310 -0.002159718 -0.000197346 14 1 -0.000835688 -0.000205192 -0.000357004 15 1 -0.000835695 0.000205219 -0.000357029 16 6 0.001111300 0.000137087 0.001197353 17 1 -0.000813405 -0.000028294 0.000178748 18 1 0.000525366 -0.000164429 -0.000913663 19 6 0.001111701 -0.000137181 0.001197378 20 1 -0.000813430 0.000028368 0.000178735 21 1 0.000525477 0.000164269 -0.000913765 22 1 0.001303270 -0.000457215 0.000833309 23 1 0.001303285 0.000457222 0.000833238 ------------------------------------------------------------------- Cartesian Forces: Max 0.016119673 RMS 0.005232954 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 = 0.000003886 at pt 34 Maximum DWI gradient std dev = 0.005233125 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.28891 # 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 -2.373241 0.000058 0.327954 2 6 0 -0.664364 -0.677115 -1.036845 3 6 0 -0.664328 0.676990 -1.036920 4 1 0 -2.202478 0.000109 1.412130 5 1 0 -0.205249 -1.443214 -1.625125 6 1 0 -0.205164 1.443002 -1.625276 7 1 0 -3.419169 0.000074 -0.003038 8 8 0 -1.716007 1.166737 -0.243588 9 8 0 -1.716079 -1.166719 -0.243469 10 6 0 0.643322 0.724800 1.440641 11 6 0 1.109865 1.386291 0.356360 12 6 0 1.109734 -1.386263 0.356555 13 6 0 0.643256 -0.724575 1.440746 14 1 0 0.117553 1.235807 2.242662 15 1 0 0.117444 -1.235420 2.242842 16 6 0 2.119962 0.771292 -0.574797 17 1 0 2.017128 1.157184 -1.605334 18 1 0 3.116416 1.128287 -0.227398 19 6 0 2.119896 -0.771489 -0.574680 20 1 0 2.017051 -1.157527 -1.605160 21 1 0 3.116314 -1.128515 -0.227207 22 1 0 0.923606 -2.449310 0.214082 23 1 0 0.923829 2.449333 0.213731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289432 0.000000 3 C 2.289433 1.354105 0.000000 4 H 1.097541 2.970169 2.970171 0.000000 5 H 3.255418 1.069471 2.247667 3.911141 0.000000 6 H 3.255419 2.247668 1.069471 3.911143 2.886216 7 H 1.097051 3.019320 3.019318 1.866289 3.878599 8 O 1.455939 2.266054 1.405438 2.083045 3.317059 9 O 1.455938 1.405440 2.266056 2.083046 2.065922 10 C 3.295903 3.132626 2.801882 2.936762 3.849582 11 C 3.748930 3.057214 2.364761 3.742696 3.696202 12 C 3.748842 2.364716 3.057136 3.742595 2.378966 13 C 3.295853 2.801888 3.132568 2.936697 3.261283 14 H 3.375980 3.876317 3.417495 2.756679 4.716051 15 H 3.375902 3.417495 3.876250 2.756566 3.886962 16 C 4.647433 3.172356 2.823954 4.819345 3.378436 17 H 4.934763 3.298217 2.782784 5.314978 3.420734 18 H 5.631843 4.267199 3.892688 5.679038 4.427157 19 C 4.647399 2.823935 3.172327 4.819305 2.638361 20 H 4.934734 2.782762 3.298203 5.314940 2.240676 21 H 5.631793 3.892660 4.267170 5.678976 3.617456 22 H 4.108719 2.688334 3.722941 4.148177 2.381013 23 H 4.108852 3.723033 2.688413 4.148332 4.450633 6 7 8 9 10 6 H 0.000000 7 H 3.878599 0.000000 8 O 2.065921 2.078396 0.000000 9 O 3.317062 2.078395 2.333456 0.000000 10 C 3.261225 4.371873 2.932298 3.461336 0.000000 11 C 2.378949 4.750044 2.897187 3.855336 1.353107 12 C 3.696126 4.749968 3.855229 2.897145 2.418546 13 C 3.849505 4.371833 3.461237 2.932325 1.449374 14 H 3.886904 4.367907 3.090009 3.913463 1.086646 15 H 4.715968 4.367843 3.913341 3.090028 2.182323 16 C 2.638353 5.621713 3.870495 4.310554 2.498924 17 H 2.240685 5.784426 3.973757 4.603481 3.369312 18 H 3.617458 6.636044 4.832603 5.349797 3.010208 19 C 3.378405 5.621684 4.310510 3.870480 2.912159 20 H 3.420730 5.784403 4.603456 3.973732 3.834995 21 H 4.427133 6.636000 5.349745 4.832572 3.511720 22 H 4.450556 4.990623 4.500313 2.970241 3.414378 23 H 2.381024 4.990741 2.970341 4.500442 2.134950 11 12 13 14 15 11 C 0.000000 12 C 2.772554 0.000000 13 C 2.418547 1.353108 0.000000 14 H 2.136695 3.378916 2.182322 0.000000 15 H 3.378917 2.136696 1.086646 2.471228 0.000000 16 C 1.505182 2.557933 2.912163 3.487620 3.997006 17 H 2.173444 3.337888 3.834989 4.292044 4.913431 18 H 2.105608 3.269669 3.511741 3.886636 4.547860 19 C 2.557931 1.505182 2.498921 3.997003 3.487617 20 H 3.337897 2.173447 3.369318 4.913438 4.292049 21 H 3.269654 2.105606 3.010191 4.547839 3.886616 22 H 3.842756 1.088583 2.134950 4.283101 2.497857 23 H 1.088582 3.842754 3.414378 2.497857 4.283101 16 17 18 19 20 16 C 0.000000 17 H 1.105212 0.000000 18 H 1.114026 1.762945 0.000000 19 C 1.542781 2.189197 2.173202 0.000000 20 H 2.189197 2.314711 2.886483 1.105211 0.000000 21 H 2.173201 2.886496 2.256802 1.114026 1.762945 22 H 3.525036 4.184837 4.219304 2.206432 2.484746 23 H 2.206430 2.484744 2.597537 3.525034 4.184847 21 22 23 21 H 0.000000 22 H 2.597538 0.000000 23 H 4.219291 4.898643 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135291 1.0558239 0.9738898 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3212978897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224133324912E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-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=2.15D-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 -0.001697895 0.000000221 0.000915109 2 6 -0.014778289 0.001206200 -0.014791340 3 6 -0.014778223 -0.001206797 -0.014790841 4 1 -0.000064095 0.000000008 0.000055676 5 1 0.000036131 -0.000177897 0.000360206 6 1 0.000036023 0.000177931 0.000360086 7 1 -0.000163170 -0.000000006 0.000131654 8 8 -0.002335544 0.000468000 0.000930310 9 8 -0.002334977 -0.000467460 0.000930332 10 6 0.000550407 0.001629604 0.000028689 11 6 0.015520066 0.005468221 0.011694334 12 6 0.015521111 -0.005468227 0.011696238 13 6 0.000550389 -0.001629678 0.000029118 14 1 -0.000731900 -0.000176832 -0.000318915 15 1 -0.000731911 0.000176862 -0.000318935 16 6 0.001524886 0.000153747 0.001351345 17 1 -0.000849428 -0.000048528 0.000198412 18 1 0.000547367 -0.000141576 -0.000972078 19 6 0.001525305 -0.000153829 0.001351402 20 1 -0.000849453 0.000048609 0.000198399 21 1 0.000547477 0.000141411 -0.000972175 22 1 0.001477849 -0.000480960 0.000966524 23 1 0.001477872 0.000480979 0.000966448 ------------------------------------------------------------------- Cartesian Forces: Max 0.015521111 RMS 0.005015819 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 = 0.000002344 at pt 34 Maximum DWI gradient std dev = 0.003923252 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54673 # 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 -2.374828 0.000058 0.328806 2 6 0 -0.677849 -0.676017 -1.050245 3 6 0 -0.677812 0.675892 -1.050319 4 1 0 -2.203136 0.000109 1.412756 5 1 0 -0.205671 -1.445461 -1.622837 6 1 0 -0.205586 1.445249 -1.622990 7 1 0 -3.421031 0.000074 -0.001479 8 8 0 -1.717732 1.167033 -0.243011 9 8 0 -1.717804 -1.167014 -0.242893 10 6 0 0.643830 0.726177 1.440700 11 6 0 1.123978 1.391095 0.366974 12 6 0 1.123847 -1.391066 0.367171 13 6 0 0.643764 -0.725952 1.440805 14 1 0 0.109929 1.234089 2.239509 15 1 0 0.109819 -1.233702 2.239688 16 6 0 2.121529 0.771421 -0.573491 17 1 0 2.007629 1.156598 -1.603290 18 1 0 3.122790 1.126989 -0.238228 19 6 0 2.121464 -0.771617 -0.573374 20 1 0 2.007551 -1.156941 -1.603116 21 1 0 3.122689 -1.127218 -0.238038 22 1 0 0.940668 -2.454614 0.225322 23 1 0 0.940891 2.454637 0.224971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288799 0.000000 3 C 2.288799 1.351909 0.000000 4 H 1.097463 2.974898 2.974901 0.000000 5 H 3.256330 1.069046 2.247406 3.910802 0.000000 6 H 3.256331 2.247407 1.069045 3.910803 2.890710 7 H 1.097101 3.013645 3.013643 1.866368 3.880324 8 O 1.456221 2.264910 1.405133 2.083001 3.318942 9 O 1.456221 1.405135 2.264912 2.083002 2.065994 10 C 3.297856 3.149252 2.820362 2.938226 3.850055 11 C 3.765379 3.086752 2.401391 3.754755 3.711248 12 C 3.765293 2.401348 3.086676 3.754656 2.393890 13 C 3.297807 2.820369 3.149195 2.938161 3.259622 14 H 3.368625 3.884789 3.428570 2.748908 4.711403 15 H 3.368547 3.428570 3.884722 2.748795 3.881170 16 C 4.650416 3.187301 2.841268 4.821082 3.381058 17 H 4.927120 3.297898 2.783604 5.307028 3.416107 18 H 5.640506 4.284281 3.912487 5.688682 4.428690 19 C 4.650383 2.841250 3.187273 4.821042 2.640265 20 H 4.927090 2.783582 3.297884 5.306990 2.232036 21 H 5.640458 3.912461 4.284252 5.688621 3.618968 22 H 4.126577 2.722145 3.747907 4.161631 2.397535 23 H 4.126710 3.747998 2.722223 4.161784 4.465396 6 7 8 9 10 6 H 0.000000 7 H 3.880324 0.000000 8 O 2.065993 2.078788 0.000000 9 O 3.318944 2.078787 2.334047 0.000000 10 C 3.259565 4.373809 2.933635 3.463521 0.000000 11 C 2.393873 4.767369 2.915065 3.871897 1.351128 12 C 3.711174 4.767294 3.871791 2.915023 2.421901 13 C 3.849980 4.373769 3.463422 2.933663 1.452130 14 H 3.881113 4.360333 3.083464 3.907458 1.086794 15 H 4.711320 4.360269 3.907336 3.083483 2.182814 16 C 2.640257 5.625136 3.873714 4.313619 2.498522 17 H 2.232046 5.776998 3.965953 4.596598 3.363196 18 H 3.618970 6.644365 4.840691 5.356662 3.020711 19 C 3.381028 5.625107 4.313576 3.873699 2.912608 20 H 3.416103 5.776974 4.596572 3.965928 3.830233 21 H 4.428668 6.644323 5.356612 4.840660 3.521077 22 H 4.465320 5.010125 4.516941 2.990755 3.417995 23 H 2.397547 5.010242 2.990855 4.517069 2.133967 11 12 13 14 15 11 C 0.000000 12 C 2.782161 0.000000 13 C 2.421902 1.351128 0.000000 14 H 2.135260 3.380107 2.182813 0.000000 15 H 3.380109 2.135261 1.086794 2.467791 0.000000 16 C 1.504520 2.560579 2.912612 3.489064 3.997683 17 H 2.172042 3.339817 3.830227 4.286535 4.907515 18 H 2.105059 3.271526 3.521096 3.902305 4.559707 19 C 2.560577 1.504520 2.498520 3.997680 3.489062 20 H 3.339827 2.172045 3.363201 4.907521 4.286540 21 H 3.271512 2.105056 3.020695 4.559686 3.902288 22 H 3.852680 1.088489 2.133968 4.284111 2.497720 23 H 1.088489 3.852678 3.417995 2.497719 4.284111 16 17 18 19 20 16 C 0.000000 17 H 1.105360 0.000000 18 H 1.114160 1.762911 0.000000 19 C 1.543038 2.188995 2.172483 0.000000 20 H 2.188995 2.313539 2.884963 1.105360 0.000000 21 H 2.172483 2.884977 2.254208 1.114160 1.762911 22 H 3.527015 4.186058 4.219528 2.205600 2.483019 23 H 2.205598 2.483017 2.595744 3.527013 4.186067 21 22 23 21 H 0.000000 22 H 2.595746 0.000000 23 H 4.219515 4.909251 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056293 1.0503105 0.9697169 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8945656838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255466602791E-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 -0.001695568 0.000000194 0.000909880 2 6 -0.013966312 0.000815017 -0.013854885 3 6 -0.013966167 -0.000815593 -0.013854362 4 1 -0.000054756 0.000000008 0.000054360 5 1 -0.000171739 -0.000129932 0.000107724 6 1 -0.000171813 0.000129959 0.000107644 7 1 -0.000169603 -0.000000002 0.000148488 8 8 -0.002551370 0.000349028 0.000687665 9 8 -0.002550874 -0.000348575 0.000687754 10 6 0.000507073 0.001210259 0.000170719 11 6 0.014629451 0.004803424 0.010888139 12 6 0.014630394 -0.004803406 0.010889823 13 6 0.000507127 -0.001210268 0.000171090 14 1 -0.000617491 -0.000146506 -0.000275918 15 1 -0.000617500 0.000146536 -0.000275938 16 6 0.001852484 0.000150835 0.001439657 17 1 -0.000852851 -0.000065040 0.000214587 18 1 0.000542179 -0.000110614 -0.000988221 19 6 0.001852906 -0.000150911 0.001439731 20 1 -0.000852871 0.000065123 0.000214574 21 1 0.000542282 0.000110450 -0.000988308 22 1 0.001587498 -0.000476289 0.001052938 23 1 0.001587520 0.000476305 0.001052859 ------------------------------------------------------------------- Cartesian Forces: Max 0.014630394 RMS 0.004712190 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 = 0.000001396 at pt 34 Maximum DWI gradient std dev = 0.003066890 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80456 # 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 -2.376501 0.000059 0.329703 2 6 0 -0.691322 -0.675218 -1.063498 3 6 0 -0.691285 0.675092 -1.063572 4 1 0 -2.203689 0.000110 1.413395 5 1 0 -0.208410 -1.447157 -1.622974 6 1 0 -0.208326 1.446944 -1.623127 7 1 0 -3.423070 0.000074 0.000379 8 8 0 -1.719706 1.167259 -0.242591 9 8 0 -1.719778 -1.167240 -0.242472 10 6 0 0.644332 0.727257 1.440894 11 6 0 1.138048 1.395525 0.377421 12 6 0 1.137918 -1.395496 0.377619 13 6 0 0.644266 -0.727032 1.440999 14 1 0 0.103176 1.232599 2.236642 15 1 0 0.103067 -1.232211 2.236821 16 6 0 2.123479 0.771546 -0.572037 17 1 0 1.997619 1.155824 -1.600980 18 1 0 3.129442 1.125995 -0.249741 19 6 0 2.123414 -0.771742 -0.571920 20 1 0 1.997540 -1.156166 -1.600806 21 1 0 3.129342 -1.126226 -0.249552 22 1 0 0.959782 -2.460128 0.238050 23 1 0 0.960006 2.460151 0.237698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288413 0.000000 3 C 2.288414 1.350310 0.000000 4 H 1.097384 2.979651 2.979653 0.000000 5 H 3.256992 1.068694 2.247230 3.910915 0.000000 6 H 3.256993 2.247230 1.068694 3.910916 2.894101 7 H 1.097161 3.008371 3.008370 1.866415 3.881210 8 O 1.456453 2.264108 1.404951 2.082971 3.320338 9 O 1.456453 1.404953 2.264110 2.082972 2.066004 10 C 3.299848 3.165895 2.838828 2.939511 3.852600 11 C 3.781753 3.116218 2.437610 3.766648 3.727648 12 C 3.781667 2.437569 3.116144 3.766549 2.411978 13 C 3.299799 2.838836 3.165837 2.939447 3.260915 14 H 3.362197 3.893831 3.439971 2.741969 4.709014 15 H 3.362119 3.439972 3.893764 2.741855 3.878303 16 C 4.653831 3.202775 2.858987 4.823012 3.385973 17 H 4.918969 3.297272 2.783903 5.298408 3.412119 18 H 5.649681 4.301721 3.932377 5.698766 4.432621 19 C 4.653798 2.858970 3.202747 4.822972 2.645431 20 H 4.918939 2.783881 3.297258 5.298369 2.225170 21 H 5.649634 3.932352 4.301694 5.698706 3.623517 22 H 4.146288 2.757912 3.774897 4.176333 2.419544 23 H 4.146420 3.774988 2.757988 4.176486 4.482672 6 7 8 9 10 6 H 0.000000 7 H 3.881209 0.000000 8 O 2.066004 2.079135 0.000000 9 O 3.320340 2.079135 2.334499 0.000000 10 C 3.260859 4.375802 2.935371 3.465813 0.000000 11 C 2.411961 4.784688 2.933135 3.888342 1.349561 12 C 3.727577 4.784615 3.888238 2.933094 2.424925 13 C 3.852526 4.375762 3.465715 2.935399 1.454288 14 H 3.878246 4.353666 3.077949 3.902358 1.086939 15 H 4.708931 4.353601 3.902236 3.077967 2.183112 16 C 2.645424 5.629124 3.877525 4.317190 2.498346 17 H 2.225182 5.769227 3.957759 4.589250 3.356792 18 H 3.623520 6.653245 4.849329 5.364132 3.031998 19 C 3.385944 5.629095 4.317147 3.877510 2.913091 20 H 3.412115 5.769203 4.589224 3.957733 3.824970 21 H 4.432600 6.653204 5.364084 4.849299 3.531045 22 H 4.482596 5.031747 4.535263 3.013719 3.421368 23 H 2.419557 5.031864 3.013819 4.535391 2.133133 11 12 13 14 15 11 C 0.000000 12 C 2.791021 0.000000 13 C 2.424926 1.349561 0.000000 14 H 2.134060 3.381352 2.183112 0.000000 15 H 3.381353 2.134060 1.086938 2.464809 0.000000 16 C 1.503960 2.563055 2.913095 3.490398 3.998349 17 H 2.170343 3.341134 3.824964 4.280439 4.901098 18 H 2.105144 3.273785 3.531064 3.918131 4.571988 19 C 2.563053 1.503960 2.498344 3.998345 3.490396 20 H 3.341143 2.170345 3.356798 4.901105 4.280444 21 H 3.273771 2.105141 3.031983 4.571969 3.918115 22 H 3.862287 1.088417 2.133134 4.285367 2.497364 23 H 1.088417 3.862286 3.421368 2.497363 4.285368 16 17 18 19 20 16 C 0.000000 17 H 1.105547 0.000000 18 H 1.114213 1.762884 0.000000 19 C 1.543288 2.188675 2.171934 0.000000 20 H 2.188675 2.311990 2.883546 1.105547 0.000000 21 H 2.171933 2.883558 2.252221 1.114213 1.762884 22 H 3.529043 4.187391 4.219673 2.204708 2.481663 23 H 2.204706 2.481662 2.593072 3.529042 4.187401 21 22 23 21 H 0.000000 22 H 2.593075 0.000000 23 H 4.219660 4.920279 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978479 1.0445717 0.9654320 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4526785295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284893363208E-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=3.62D-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 -0.001659529 0.000000169 0.000890750 2 6 -0.013035669 0.000548446 -0.012747474 3 6 -0.013035492 -0.000548977 -0.012746978 4 1 -0.000039276 0.000000007 0.000051431 5 1 -0.000331805 -0.000091701 -0.000094282 6 1 -0.000331854 0.000091718 -0.000094331 7 1 -0.000172673 0.000000002 0.000164885 8 8 -0.002701362 0.000233726 0.000416154 9 8 -0.002700925 -0.000233355 0.000416288 10 6 0.000489162 0.000892277 0.000256598 11 6 0.013603673 0.004091916 0.010023913 12 6 0.013604505 -0.004091875 0.010025361 13 6 0.000489266 -0.000892244 0.000256906 14 1 -0.000505407 -0.000117148 -0.000232451 15 1 -0.000505411 0.000117174 -0.000232466 16 6 0.002090378 0.000134149 0.001470884 17 1 -0.000829691 -0.000076600 0.000227077 18 1 0.000518124 -0.000078453 -0.000970664 19 6 0.002090787 -0.000134223 0.001470968 20 1 -0.000829706 0.000076682 0.000227065 21 1 0.000518216 0.000078294 -0.000970738 22 1 0.001637338 -0.000449159 0.001095592 23 1 0.001637351 0.000449173 0.001095511 ------------------------------------------------------------------- Cartesian Forces: Max 0.013604505 RMS 0.004368880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000801 at pt 34 Maximum DWI gradient std dev = 0.002548774 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06240 # 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 -2.378249 0.000059 0.330644 2 6 0 -0.704787 -0.674630 -1.076543 3 6 0 -0.704750 0.674504 -1.076616 4 1 0 -2.204057 0.000110 1.414036 5 1 0 -0.213190 -1.448407 -1.625261 6 1 0 -0.213107 1.448195 -1.625414 7 1 0 -3.425286 0.000074 0.002585 8 8 0 -1.721932 1.167416 -0.242360 9 8 0 -1.722004 -1.167396 -0.242241 10 6 0 0.644860 0.728106 1.441191 11 6 0 1.152067 1.399539 0.387717 12 6 0 1.151938 -1.399510 0.387917 13 6 0 0.644794 -0.727881 1.441297 14 1 0 0.097298 1.231337 2.234075 15 1 0 0.097189 -1.230949 2.234253 16 6 0 2.125787 0.771656 -0.570461 17 1 0 1.987261 1.154893 -1.598396 18 1 0 3.136255 1.125323 -0.261737 19 6 0 2.125722 -0.771852 -0.570344 20 1 0 1.987183 -1.155234 -1.598223 21 1 0 3.136156 -1.125556 -0.261549 22 1 0 0.980653 -2.465691 0.252040 23 1 0 0.980877 2.465715 0.251686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288200 0.000000 3 C 2.288200 1.349133 0.000000 4 H 1.097306 2.984304 2.984305 0.000000 5 H 3.257469 1.068406 2.247085 3.911404 0.000000 6 H 3.257469 2.247086 1.068406 3.911405 2.896602 7 H 1.097228 3.003474 3.003473 1.866440 3.881436 8 O 1.456643 2.263532 1.404851 2.082954 3.321332 9 O 1.456643 1.404852 2.263533 2.082955 2.065969 10 C 3.301902 3.182483 2.857215 2.940585 3.857018 11 C 3.798017 3.145495 2.473402 3.778266 3.745237 12 C 3.797933 2.473363 3.145422 3.778168 2.432869 13 C 3.301853 2.857223 3.182426 2.940521 3.264823 14 H 3.356699 3.903363 3.451669 2.735803 4.708705 15 H 3.356621 3.451671 3.903295 2.735689 3.878076 16 C 4.657649 3.218697 2.877077 4.825045 3.392948 17 H 4.910451 3.296454 2.783874 5.289180 3.408795 18 H 5.659231 4.319415 3.952288 5.709050 4.438701 19 C 4.657616 2.877060 3.218669 4.825005 2.653505 20 H 4.910420 2.783852 3.296440 5.289141 2.219983 21 H 5.659185 3.952265 4.319388 5.708991 3.630711 22 H 4.167533 2.795307 3.803516 4.191991 2.446301 23 H 4.167665 3.803606 2.795383 4.192144 4.502120 6 7 8 9 10 6 H 0.000000 7 H 3.881434 0.000000 8 O 2.065969 2.079447 0.000000 9 O 3.321333 2.079446 2.334812 0.000000 10 C 3.264768 4.377866 2.937524 3.468273 0.000000 11 C 2.432851 4.801978 2.951398 3.904649 1.348291 12 C 3.745167 4.801906 3.904547 2.951359 2.427604 13 C 3.856944 4.377826 3.468176 2.937551 1.455986 14 H 3.878019 4.347891 3.073502 3.898195 1.087074 15 H 4.708623 4.347826 3.898073 3.073521 2.183297 16 C 2.653499 5.633661 3.881909 4.321243 2.498356 17 H 2.219995 5.761286 3.949317 4.581575 3.350116 18 H 3.630715 6.662573 4.858408 5.372115 3.043813 19 C 3.392920 5.633632 4.321201 3.881894 2.913606 20 H 3.408792 5.761262 4.581550 3.949291 3.819271 21 H 4.438681 6.662532 5.372068 4.858379 3.541460 22 H 4.502045 5.055149 4.554983 3.038789 3.424497 23 H 2.446314 5.055266 3.038888 4.555110 2.132397 11 12 13 14 15 11 C 0.000000 12 C 2.799048 0.000000 13 C 2.427605 1.348291 0.000000 14 H 2.133041 3.382590 2.183296 0.000000 15 H 3.382592 2.133041 1.087074 2.462286 0.000000 16 C 1.503487 2.565313 2.913609 3.491632 3.999007 17 H 2.168421 3.341883 3.819265 4.273832 4.894264 18 H 2.105704 3.276331 3.541478 3.933900 4.584529 19 C 2.565311 1.503487 2.498355 3.999004 3.491630 20 H 3.341892 2.168423 3.350122 4.894271 4.273837 21 H 3.276318 2.105702 3.043799 4.584511 3.933886 22 H 3.871407 1.088367 2.132398 4.286817 2.496852 23 H 1.088367 3.871406 3.424497 2.496851 4.286817 16 17 18 19 20 16 C 0.000000 17 H 1.105762 0.000000 18 H 1.114198 1.762872 0.000000 19 C 1.543508 2.188244 2.171564 0.000000 20 H 2.188243 2.310127 2.882274 1.105762 0.000000 21 H 2.171563 2.882286 2.250880 1.114198 1.762872 22 H 3.531041 4.188795 4.219712 2.203767 2.480699 23 H 2.203765 2.480699 2.589577 3.531040 4.188805 21 22 23 21 H 0.000000 22 H 2.589580 0.000000 23 H 4.219700 4.931407 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902653 1.0386363 0.9610523 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.0001654906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312238492809E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001598641 0.000000145 0.000863032 2 6 -0.012061049 0.000369627 -0.011577129 3 6 -0.012060868 -0.000370102 -0.011576691 4 1 -0.000019208 0.000000007 0.000047344 5 1 -0.000445915 -0.000063277 -0.000243862 6 1 -0.000445946 0.000063286 -0.000243888 7 1 -0.000173076 0.000000004 0.000180773 8 8 -0.002804211 0.000134614 0.000138038 9 8 -0.002803825 -0.000134314 0.000138198 10 6 0.000494759 0.000656251 0.000308616 11 6 0.012535216 0.003400353 0.009153745 12 6 0.012535942 -0.003400292 0.009154966 13 6 0.000494895 -0.000656194 0.000308867 14 1 -0.000402879 -0.000090576 -0.000191475 15 1 -0.000402878 0.000090598 -0.000191486 16 6 0.002246217 0.000110230 0.001457092 17 1 -0.000786123 -0.000082907 0.000235770 18 1 0.000482641 -0.000049827 -0.000928150 19 6 0.002246603 -0.000110302 0.001457177 20 1 -0.000786131 0.000082988 0.000235759 21 1 0.000482722 0.000049677 -0.000928209 22 1 0.001635875 -0.000406143 0.001100797 23 1 0.001635878 0.000406155 0.001100715 ------------------------------------------------------------------- Cartesian Forces: Max 0.012535942 RMS 0.004014352 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 = 0.000000420 at pt 34 Maximum DWI gradient std dev = 0.002303882 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32025 # 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 -2.380066 0.000059 0.331631 2 6 0 -0.718249 -0.674191 -1.089338 3 6 0 -0.718212 0.674065 -1.089411 4 1 0 -2.204155 0.000110 1.414670 5 1 0 -0.219743 -1.449312 -1.629403 6 1 0 -0.219661 1.449100 -1.629557 7 1 0 -3.427683 0.000074 0.005195 8 8 0 -1.724423 1.167508 -0.242350 9 8 0 -1.724494 -1.167489 -0.242231 10 6 0 0.645446 0.728776 1.441574 11 6 0 1.166037 1.403119 0.397876 12 6 0 1.165909 -1.403091 0.398077 13 6 0 0.645381 -0.728551 1.441680 14 1 0 0.092269 1.230297 2.231806 15 1 0 0.092160 -1.229909 2.231985 16 6 0 2.128429 0.771744 -0.568784 17 1 0 1.976720 1.153845 -1.595534 18 1 0 3.143144 1.124958 -0.274035 19 6 0 2.128365 -0.771940 -0.568666 20 1 0 1.976642 -1.154185 -1.595361 21 1 0 3.143046 -1.125193 -0.273847 22 1 0 1.002973 -2.471158 0.267061 23 1 0 1.003196 2.471182 0.266706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288100 0.000000 3 C 2.288100 1.348256 0.000000 4 H 1.097232 2.988755 2.988756 0.000000 5 H 3.257810 1.068171 2.246952 3.912173 0.000000 6 H 3.257810 2.246952 1.068171 3.912174 2.898411 7 H 1.097298 2.998944 2.998943 1.866452 3.881173 8 O 1.456798 2.263102 1.404798 2.082949 3.322006 9 O 1.456798 1.404799 2.263103 2.082950 2.065901 10 C 3.304047 3.198984 2.875490 2.941412 3.863097 11 C 3.814159 3.174517 2.508771 3.789525 3.763855 12 C 3.814077 2.508735 3.174446 3.789428 2.456185 13 C 3.303999 2.875499 3.198927 2.941348 3.271007 14 H 3.352103 3.913313 3.463633 2.730318 4.710265 15 H 3.352024 3.463635 3.913245 2.730204 3.880172 16 C 4.661842 3.235009 2.895506 4.827090 3.401751 17 H 4.901712 3.295575 2.783704 5.279409 3.406174 18 H 5.669046 4.337282 3.972180 5.719319 4.446672 19 C 4.661809 2.895491 3.234982 4.827050 2.664133 20 H 4.901681 2.783683 3.295560 5.279370 2.216385 21 H 5.669000 3.972157 4.337256 5.719262 3.640184 22 H 4.189992 2.833992 3.833395 4.208306 2.477051 23 H 4.190123 3.833485 2.834066 4.208458 4.523393 6 7 8 9 10 6 H 0.000000 7 H 3.881172 0.000000 8 O 2.065901 2.079730 0.000000 9 O 3.322007 2.079730 2.334997 0.000000 10 C 3.270951 4.380020 2.940130 3.470970 0.000000 11 C 2.456166 4.819232 2.969875 3.920832 1.347241 12 C 3.763787 4.819161 3.920732 2.969836 2.429943 13 C 3.863024 4.379981 3.470874 2.940157 1.457327 14 H 3.880115 4.342961 3.070140 3.894979 1.087196 15 H 4.710183 4.342896 3.894857 3.070158 2.183420 16 C 2.664127 5.638732 3.886856 4.325768 2.498524 17 H 2.216398 5.753355 3.940781 4.573730 3.343202 18 H 3.640187 6.672263 4.867856 5.380541 3.055940 19 C 3.401725 5.638705 4.325727 3.886842 2.914149 20 H 3.406171 5.753331 4.573705 3.940754 3.813214 21 H 4.446653 6.672224 5.380495 4.867827 3.552165 22 H 4.523318 5.079987 4.575814 3.065617 3.427372 23 H 2.477064 5.080104 3.065715 4.575941 2.131731 11 12 13 14 15 11 C 0.000000 12 C 2.806210 0.000000 13 C 2.429944 1.347241 0.000000 14 H 2.132169 3.383784 2.183419 0.000000 15 H 3.383785 2.132169 1.087196 2.460206 0.000000 16 C 1.503085 2.567328 2.914152 3.492781 3.999664 17 H 2.166340 3.342128 3.813207 4.266795 4.887101 18 H 2.106607 3.279058 3.552182 3.949452 4.597177 19 C 2.567326 1.503085 2.498523 3.999661 3.492780 20 H 3.342137 2.166342 3.343208 4.887108 4.266800 21 H 3.279046 2.106605 3.055927 4.597159 3.949439 22 H 3.879913 1.088339 2.131732 4.288400 2.496238 23 H 1.088338 3.879912 3.427373 2.496237 4.288401 16 17 18 19 20 16 C 0.000000 17 H 1.105998 0.000000 18 H 1.114129 1.762878 0.000000 19 C 1.543685 2.187717 2.171361 0.000000 20 H 2.187716 2.308030 2.881166 1.105998 0.000000 21 H 2.171361 2.881178 2.250150 1.114129 1.762878 22 H 3.532945 4.190238 4.219617 2.202791 2.480134 23 H 2.202789 2.480134 2.585362 3.532944 4.190248 21 22 23 21 H 0.000000 22 H 2.585366 0.000000 23 H 4.219605 4.942340 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829307 1.0325242 0.9565857 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5401885797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337449086243E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.63D-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 -0.001519980 0.000000124 0.000830455 2 6 -0.011085967 0.000250093 -0.010412282 3 6 -0.011085803 -0.000250510 -0.010411919 4 1 0.000003784 0.000000005 0.000042486 5 1 -0.000520434 -0.000043132 -0.000346156 6 1 -0.000520452 0.000043134 -0.000346165 7 1 -0.000171378 0.000000007 0.000196017 8 8 -0.002874730 0.000057555 -0.000130916 9 8 -0.002874389 -0.000057315 -0.000130743 10 6 0.000522127 0.000482960 0.000341480 11 6 0.011476031 0.002766676 0.008307593 12 6 0.011476656 -0.002766598 0.008308603 13 6 0.000522289 -0.000482892 0.000341684 14 1 -0.000313183 -0.000067792 -0.000154726 15 1 -0.000313177 0.000067809 -0.000154732 16 6 0.002332652 0.000084683 0.001411364 17 1 -0.000728055 -0.000084394 0.000240740 18 1 0.000441523 -0.000027084 -0.000868479 19 6 0.002333007 -0.000084753 0.001411447 20 1 -0.000728057 0.000084470 0.000240730 21 1 0.000441593 0.000026945 -0.000868524 22 1 0.001592975 -0.000353584 0.001076061 23 1 0.001592967 0.000353594 0.001075982 ------------------------------------------------------------------- Cartesian Forces: Max 0.011476656 RMS 0.003665442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002270972 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57810 # 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 -2.381942 0.000059 0.332667 2 6 0 -0.731715 -0.673861 -1.101857 3 6 0 -0.731677 0.673734 -1.101929 4 1 0 -2.203903 0.000110 1.415287 5 1 0 -0.227824 -1.449955 -1.635110 6 1 0 -0.227742 1.449742 -1.635264 7 1 0 -3.430264 0.000074 0.008268 8 8 0 -1.727197 1.167546 -0.242586 9 8 0 -1.727268 -1.167526 -0.242467 10 6 0 0.646129 0.729307 1.442038 11 6 0 1.179965 1.406269 0.407907 12 6 0 1.179838 -1.406240 0.408109 13 6 0 0.646063 -0.729082 1.442144 14 1 0 0.088046 1.229464 2.229828 15 1 0 0.087937 -1.229075 2.230007 16 6 0 2.131386 0.771808 -0.567022 17 1 0 1.966152 1.152722 -1.592393 18 1 0 3.150054 1.124858 -0.286471 19 6 0 2.131322 -0.772004 -0.566904 20 1 0 1.966073 -1.153061 -1.592219 21 1 0 3.149958 -1.125095 -0.286284 22 1 0 1.026434 -2.476402 0.282896 23 1 0 1.026658 2.476427 0.282540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288073 0.000000 3 C 2.288073 1.347595 0.000000 4 H 1.097163 2.992923 2.992925 0.000000 5 H 3.258053 1.067982 2.246821 3.913119 0.000000 6 H 3.258053 2.246821 1.067982 3.913120 2.899697 7 H 1.097367 2.994785 2.994784 1.866458 3.880579 8 O 1.456926 2.262767 1.404771 2.082955 3.322432 9 O 1.456926 1.404772 2.262768 2.082955 2.065806 10 C 3.306315 3.215390 2.893649 2.941959 3.870635 11 C 3.830179 3.203256 2.543735 3.800350 3.783359 12 C 3.830097 2.543700 3.203186 3.800254 2.481566 13 C 3.306267 2.893659 3.215333 2.941895 3.279150 14 H 3.348358 3.923618 3.475829 2.725402 4.713471 15 H 3.348279 3.475832 3.923551 2.725287 3.884279 16 C 4.666386 3.251669 2.914253 4.829057 3.412171 17 H 4.892894 3.294771 2.783571 5.269157 3.404303 18 H 5.679039 4.355269 3.992032 5.729389 4.456293 19 C 4.666354 2.914239 3.251642 4.829018 2.676986 20 H 4.892863 2.783549 3.294757 5.269118 2.214311 21 H 5.678995 3.992011 4.355244 5.729332 3.651613 22 H 4.213356 2.873636 3.864202 4.224985 2.511077 23 H 4.213486 3.864291 2.873708 4.225137 4.546161 6 7 8 9 10 6 H 0.000000 7 H 3.880578 0.000000 8 O 2.065805 2.079990 0.000000 9 O 3.322433 2.079989 2.335073 0.000000 10 C 3.279095 4.382289 2.943245 3.473981 0.000000 11 C 2.481547 4.836457 2.988599 3.936930 1.346360 12 C 3.783291 4.836387 3.936831 2.988562 2.431957 13 C 3.870562 4.382250 3.473885 2.943272 1.458389 14 H 3.884222 4.338806 3.067861 3.892707 1.087303 15 H 4.713389 4.338741 3.892586 3.067879 2.183514 16 C 2.676980 5.644332 3.892368 4.330769 2.498823 17 H 2.214324 5.745609 3.932306 4.565874 3.336092 18 H 3.651616 6.682260 4.877636 5.389363 3.068199 19 C 3.412145 5.644304 4.330729 3.892354 2.914718 20 H 3.404301 5.745584 4.565849 3.932278 3.806873 21 H 4.456275 6.682222 5.389318 4.877607 3.563013 22 H 4.546087 5.105929 4.597497 3.093871 3.429987 23 H 2.511089 5.106045 3.093969 4.597623 2.131118 11 12 13 14 15 11 C 0.000000 12 C 2.812509 0.000000 13 C 2.431958 1.346360 0.000000 14 H 2.131419 3.384909 2.183514 0.000000 15 H 3.384910 2.131419 1.087303 2.458539 0.000000 16 C 1.502740 2.569088 2.914721 3.493860 4.000323 17 H 2.164157 3.341943 3.806866 4.259407 4.879692 18 H 2.107748 3.281867 3.563028 3.964669 4.609797 19 C 2.569087 1.502740 2.498822 4.000321 3.493859 20 H 3.341951 2.164158 3.336097 4.879699 4.259412 21 H 3.281855 2.107747 3.068188 4.609780 3.964657 22 H 3.887716 1.088328 2.131119 4.290054 2.495565 23 H 1.088328 3.887716 3.429988 2.495564 4.290055 16 17 18 19 20 16 C 0.000000 17 H 1.106247 0.000000 18 H 1.114019 1.762904 0.000000 19 C 1.543812 2.187116 2.171299 0.000000 20 H 2.187116 2.305783 2.880226 1.106247 0.000000 21 H 2.171299 2.880237 2.249952 1.114019 1.762904 22 H 3.534706 4.191697 4.219362 2.201797 2.479962 23 H 2.201796 2.479963 2.580567 3.534705 4.191707 21 22 23 21 H 0.000000 22 H 2.580572 0.000000 23 H 4.219351 4.952829 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758702 1.0262481 0.9520330 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0747791886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360546639988E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-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 -0.001429455 0.000000105 0.000795702 2 6 -0.010136137 0.000169876 -0.009294278 3 6 -0.010135997 -0.000170237 -0.009293986 4 1 0.000028132 0.000000005 0.000037148 5 1 -0.000563046 -0.000029285 -0.000409394 6 1 -0.000563053 0.000029282 -0.000409393 7 1 -0.000168009 0.000000008 0.000210418 8 8 -0.002922904 0.000003247 -0.000380501 9 8 -0.002922601 -0.000003057 -0.000380324 10 6 0.000569267 0.000356295 0.000364184 11 6 0.010453464 0.002209254 0.007501488 12 6 0.010454003 -0.002209166 0.007502314 13 6 0.000569438 -0.000356226 0.000364351 14 1 -0.000236977 -0.000049154 -0.000122913 15 1 -0.000236965 0.000049166 -0.000122916 16 6 0.002363602 0.000061432 0.001346106 17 1 -0.000660780 -0.000081970 0.000242203 18 1 0.000398830 -0.000010686 -0.000798067 19 6 0.002363923 -0.000061500 0.001346184 20 1 -0.000660777 0.000082042 0.000242194 21 1 0.000398890 0.000010559 -0.000798100 22 1 0.001518585 -0.000297020 0.001028827 23 1 0.001518568 0.000297029 0.001028753 ------------------------------------------------------------------- Cartesian Forces: Max 0.010454003 RMS 0.003331663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002386634 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83596 # 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 -2.383869 0.000059 0.333755 2 6 0 -0.745189 -0.673610 -1.114087 3 6 0 -0.745151 0.673482 -1.114159 4 1 0 -2.203219 0.000110 1.415879 5 1 0 -0.237223 -1.450404 -1.642121 6 1 0 -0.237141 1.450191 -1.642275 7 1 0 -3.433035 0.000074 0.011869 8 8 0 -1.730283 1.167542 -0.243093 9 8 0 -1.730354 -1.167522 -0.242973 10 6 0 0.646952 0.729728 1.442583 11 6 0 1.193860 1.409003 0.417816 12 6 0 1.193734 -1.408974 0.418020 13 6 0 0.646886 -0.729503 1.442689 14 1 0 0.084581 1.228815 2.228127 15 1 0 0.084473 -1.228426 2.228305 16 6 0 2.134643 0.771846 -0.565184 17 1 0 1.955702 1.151564 -1.588973 18 1 0 3.156954 1.124973 -0.298901 19 6 0 2.134580 -0.772043 -0.565067 20 1 0 1.955624 -1.151902 -1.588800 21 1 0 3.156858 -1.125212 -0.298714 22 1 0 1.050745 -2.481326 0.299338 23 1 0 1.050968 2.481351 0.298981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288088 0.000000 3 C 2.288089 1.347092 0.000000 4 H 1.097100 2.996744 2.996746 0.000000 5 H 3.258223 1.067829 2.246692 3.914141 0.000000 6 H 3.258223 2.246692 1.067829 3.914142 2.900595 7 H 1.097433 2.991011 2.991010 1.866465 3.879792 8 O 1.457033 2.262494 1.404755 2.082968 3.322672 9 O 1.457033 1.404755 2.262495 2.082968 2.065690 10 C 3.308745 3.231713 2.911708 2.942198 3.879451 11 C 3.846081 3.231704 2.578314 3.810677 3.803623 12 C 3.846000 2.578280 3.231635 3.810581 2.508692 13 C 3.308697 2.911718 3.231657 2.942134 3.288982 14 H 3.345405 3.934225 3.488226 2.720936 4.718113 15 H 3.345327 3.488229 3.934157 2.720822 3.890111 16 C 4.671263 3.268649 2.933302 4.830863 3.424023 17 H 4.884130 3.294175 2.783634 5.258480 3.403231 18 H 5.689148 4.373345 4.011846 5.739098 4.467353 19 C 4.671232 2.933288 3.268623 4.830825 2.691778 20 H 4.884100 2.783614 3.294161 5.258441 2.213713 21 H 5.689105 4.011826 4.373320 5.739043 3.664735 22 H 4.237338 2.913929 3.895642 4.241753 2.547730 23 H 4.237467 3.895730 2.914000 4.241904 4.570121 6 7 8 9 10 6 H 0.000000 7 H 3.879790 0.000000 8 O 2.065690 2.080229 0.000000 9 O 3.322673 2.080228 2.335064 0.000000 10 C 3.288926 4.384704 2.946936 3.477390 0.000000 11 C 2.508672 4.853662 3.007610 3.952993 1.345612 12 C 3.803556 4.853593 3.952895 3.007574 2.433669 13 C 3.879378 4.384665 3.477294 2.946963 1.459230 14 H 3.890054 4.335347 3.066662 3.891370 1.087394 15 H 4.718031 4.335282 3.891248 3.066679 2.183600 16 C 2.691771 5.650457 3.898458 4.336262 2.499226 17 H 2.213726 5.738216 3.924046 4.558167 3.328830 18 H 3.664737 6.692528 4.887741 5.398559 3.080438 19 C 3.423998 5.650430 4.336222 3.898443 2.915306 20 H 3.403229 5.738191 4.558142 3.924019 3.800320 21 H 4.467336 6.692491 5.398515 4.887713 3.573871 22 H 4.570048 5.132667 4.619804 3.123250 3.432335 23 H 2.547742 5.132782 3.123347 4.619928 2.130549 11 12 13 14 15 11 C 0.000000 12 C 2.817976 0.000000 13 C 2.433670 1.345612 0.000000 14 H 2.130773 3.385947 2.183599 0.000000 15 H 3.385948 2.130773 1.087394 2.457241 0.000000 16 C 1.502441 2.570598 2.915309 3.494876 4.000984 17 H 2.161916 3.341402 3.800314 4.251742 4.872111 18 H 2.109050 3.284676 3.573885 3.979463 4.622272 19 C 2.570597 1.502441 2.499225 4.000982 3.494875 20 H 3.341410 2.161917 3.328835 4.872119 4.251747 21 H 3.284665 2.109048 3.080427 4.622256 3.979452 22 H 3.894763 1.088334 2.130549 4.291718 2.494866 23 H 1.088334 3.894763 3.432336 2.494865 4.291719 16 17 18 19 20 16 C 0.000000 17 H 1.106502 0.000000 18 H 1.113878 1.762951 0.000000 19 C 1.543889 2.186469 2.171350 0.000000 20 H 2.186468 2.303466 2.879443 1.106502 0.000000 21 H 2.171350 2.879454 2.250185 1.113879 1.762951 22 H 3.536293 4.193156 4.218933 2.200805 2.480169 23 H 2.200804 2.480170 2.575345 3.536292 4.193166 21 22 23 21 H 0.000000 22 H 2.575349 0.000000 23 H 4.218923 4.962677 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8690938 1.0198150 0.9473891 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6050837640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381598794829E-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 -0.001332015 0.000000091 0.000760605 2 6 -0.009226924 0.000115669 -0.008246576 3 6 -0.009226810 -0.000115978 -0.008246349 4 1 0.000052485 0.000000004 0.000031534 5 1 -0.000581101 -0.000019903 -0.000442302 6 1 -0.000581103 0.000019897 -0.000442296 7 1 -0.000163289 0.000000009 0.000223712 8 8 -0.002954496 -0.000030843 -0.000604656 9 8 -0.002954227 0.000030989 -0.000604479 10 6 0.000633437 0.000263843 0.000381970 11 6 0.009480622 0.001733836 0.006742873 12 6 0.009481086 -0.001733744 0.006743545 13 6 0.000633613 -0.000263778 0.000382107 14 1 -0.000173318 -0.000034564 -0.000095960 15 1 -0.000173304 0.000034572 -0.000095959 16 6 0.002352112 0.000042569 0.001271780 17 1 -0.000588713 -0.000076784 0.000240477 18 1 0.000357190 0.000000087 -0.000721877 19 6 0.002352399 -0.000042630 0.001271852 20 1 -0.000588705 0.000076850 0.000240469 21 1 0.000357241 -0.000000201 -0.000721898 22 1 0.001421922 -0.000240862 0.000965747 23 1 0.001421898 0.000240870 0.000965680 ------------------------------------------------------------------- Cartesian Forces: Max 0.009481086 RMS 0.003018025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002592366 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.09383 # 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 -2.385842 0.000059 0.334901 2 6 0 -0.758677 -0.673417 -1.126020 3 6 0 -0.758639 0.673289 -1.126092 4 1 0 -2.202028 0.000110 1.416437 5 1 0 -0.247762 -1.450710 -1.650211 6 1 0 -0.247680 1.450498 -1.650365 7 1 0 -3.436003 0.000074 0.016066 8 8 0 -1.733713 1.167507 -0.243894 9 8 0 -1.733783 -1.167487 -0.243774 10 6 0 0.647964 0.730061 1.443217 11 6 0 1.207724 1.411345 0.427605 12 6 0 1.207598 -1.411316 0.427809 13 6 0 0.647898 -0.729836 1.443323 14 1 0 0.081836 1.228324 2.226688 15 1 0 0.081727 -1.227935 2.226867 16 6 0 2.138191 0.771863 -0.563273 17 1 0 1.945506 1.150407 -1.585277 18 1 0 3.163829 1.125254 -0.311192 19 6 0 2.138128 -0.772060 -0.563155 20 1 0 1.945428 -1.150743 -1.585104 21 1 0 3.163734 -1.125495 -0.311006 22 1 0 1.075630 -2.485856 0.316198 23 1 0 1.075853 2.485881 0.315839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288127 0.000000 3 C 2.288127 1.346705 0.000000 4 H 1.097045 3.000165 3.000166 0.000000 5 H 3.258341 1.067705 2.246568 3.915145 0.000000 6 H 3.258341 2.246568 1.067705 3.915147 2.901208 7 H 1.097495 2.987646 2.987645 1.866476 3.878935 8 O 1.457124 2.262265 1.404740 2.082987 3.322776 9 O 1.457124 1.404740 2.262266 2.082988 2.065560 10 C 3.311381 3.247979 2.929693 2.942108 3.889394 11 C 3.861869 3.259864 2.612524 3.820443 3.824541 12 C 3.861790 2.612493 3.259797 3.820348 2.537281 13 C 3.311333 2.929704 3.247923 2.942044 3.300276 14 H 3.343191 3.945090 3.500800 2.716809 4.724003 15 H 3.343113 3.500803 3.945022 2.716695 3.897425 16 C 4.676459 3.285934 2.952644 4.832427 3.437155 17 H 4.875547 3.293911 2.784042 5.247429 3.403006 18 H 5.699328 4.391493 4.031636 5.748310 4.479678 19 C 4.676428 2.952631 3.285908 4.832389 2.708271 20 H 4.875516 2.784022 3.293898 5.247390 2.214566 21 H 5.699286 4.031616 4.391469 5.748256 3.679340 22 H 4.261680 2.954592 3.927460 4.258356 2.586437 23 H 4.261808 3.927546 2.954660 4.258507 4.595004 6 7 8 9 10 6 H 0.000000 7 H 3.878933 0.000000 8 O 2.065560 2.080450 0.000000 9 O 3.322776 2.080450 2.334994 0.000000 10 C 3.300220 4.387303 2.951285 3.481285 0.000000 11 C 2.537260 4.870857 3.026948 3.969079 1.344971 12 C 3.824476 4.870789 3.968983 3.026912 2.435106 13 C 3.889321 4.387264 3.481190 2.951312 1.459897 14 H 3.897368 4.332509 3.066544 3.890960 1.087471 15 H 4.723922 4.332444 3.890839 3.066561 2.183685 16 C 2.708264 5.657113 3.905147 4.342273 2.499706 17 H 2.214578 5.731335 3.916153 4.550761 3.321458 18 H 3.679342 6.703052 4.898186 5.408124 3.092525 19 C 3.437130 5.657086 4.342234 3.905133 2.915902 20 H 3.403004 5.731311 4.550737 3.916125 3.793622 21 H 4.479661 6.703015 5.408082 4.898158 3.584618 22 H 4.594932 5.159919 4.642540 3.153485 3.434414 23 H 2.586448 5.160033 3.153580 4.642663 2.130017 11 12 13 14 15 11 C 0.000000 12 C 2.822661 0.000000 13 C 2.435107 1.344972 0.000000 14 H 2.130217 3.386888 2.183685 0.000000 15 H 3.386889 2.130217 1.087471 2.456260 0.000000 16 C 1.502180 2.571870 2.915905 3.495831 4.001639 17 H 2.159654 3.340576 3.793615 4.243868 4.864424 18 H 2.110454 3.287422 3.584632 3.993763 4.634500 19 C 2.571869 1.502180 2.499705 4.001637 3.495831 20 H 3.340584 2.159655 3.321463 4.864432 4.243873 21 H 3.287412 2.110452 3.092515 4.634485 3.993753 22 H 3.901030 1.088352 2.130018 4.293337 2.494166 23 H 1.088352 3.901031 3.434414 2.494166 4.293337 16 17 18 19 20 16 C 0.000000 17 H 1.106759 0.000000 18 H 1.113716 1.763019 0.000000 19 C 1.543923 2.185798 2.171484 0.000000 20 H 2.185797 2.301150 2.878804 1.106758 0.000000 21 H 2.171484 2.878815 2.250748 1.113716 1.763018 22 H 3.537689 4.194604 4.218330 2.199833 2.480730 23 H 2.199832 2.480732 2.569848 3.537688 4.194614 21 22 23 21 H 0.000000 22 H 2.569853 0.000000 23 H 4.218320 4.971738 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626010 1.0132278 0.9426455 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1315909659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400702139210E-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=2.23D-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 -0.001231717 0.000000078 0.000726237 2 6 -0.008367540 0.000078766 -0.007281226 3 6 -0.008367453 -0.000079028 -0.007281058 4 1 0.000075735 0.000000003 0.000025760 5 1 -0.000580918 -0.000013545 -0.000452718 6 1 -0.000580915 0.000013536 -0.000452707 7 1 -0.000157432 0.000000010 0.000235594 8 8 -0.002972159 -0.000048804 -0.000800114 9 8 -0.002971917 0.000048917 -0.000799943 10 6 0.000711037 0.000196366 0.000397872 11 6 0.008562903 0.001338528 0.006034183 12 6 0.008563306 -0.001338435 0.006034728 13 6 0.000711206 -0.000196311 0.000397987 14 1 -0.000120499 -0.000023573 -0.000073277 15 1 -0.000120482 0.000023578 -0.000073274 16 6 0.002309472 0.000028695 0.001196277 17 1 -0.000515302 -0.000069968 0.000235909 18 1 0.000318123 0.000006458 -0.000643588 19 6 0.002309727 -0.000028749 0.001196345 20 1 -0.000515291 0.000070029 0.000235902 21 1 0.000318166 -0.000006558 -0.000643602 22 1 0.001310990 -0.000188299 0.000892385 23 1 0.001310962 0.000188308 0.000892326 ------------------------------------------------------------------- Cartesian Forces: Max 0.008563306 RMS 0.002726861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002845099 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.35170 # 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 -2.387853 0.000059 0.336112 2 6 0 -0.772183 -0.673267 -1.137658 3 6 0 -0.772145 0.673139 -1.137729 4 1 0 -2.200257 0.000110 1.416952 5 1 0 -0.259293 -1.450912 -1.659188 6 1 0 -0.259211 1.450699 -1.659342 7 1 0 -3.439174 0.000074 0.020929 8 8 0 -1.737520 1.167454 -0.245010 9 8 0 -1.737590 -1.167433 -0.244890 10 6 0 0.649220 0.730324 1.443951 11 6 0 1.221552 1.413326 0.437268 12 6 0 1.221426 -1.413297 0.437473 13 6 0 0.649155 -0.730099 1.444058 14 1 0 0.079782 1.227965 2.225505 15 1 0 0.079674 -1.227576 2.225684 16 6 0 2.142025 0.771861 -0.561283 17 1 0 1.935689 1.149275 -1.581311 18 1 0 3.170677 1.125654 -0.323221 19 6 0 2.141963 -0.772058 -0.561164 20 1 0 1.935611 -1.149610 -1.581138 21 1 0 3.170583 -1.125898 -0.323035 22 1 0 1.100834 -2.489947 0.333298 23 1 0 1.101057 2.489972 0.332938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288178 0.000000 3 C 2.288178 1.346406 0.000000 4 H 1.096999 3.003142 3.003143 0.000000 5 H 3.258421 1.067605 2.246448 3.916050 0.000000 6 H 3.258422 2.246448 1.067605 3.916051 2.901612 7 H 1.097550 2.984720 2.984719 1.866493 3.878118 8 O 1.457205 2.262067 1.404722 2.083011 3.322784 9 O 1.457205 1.404722 2.262068 2.083012 2.065420 10 C 3.314273 3.264224 2.947647 2.941676 3.900341 11 C 3.877545 3.287741 2.646379 3.829587 3.846023 12 C 3.877467 2.646349 3.287675 3.829493 2.567087 13 C 3.314226 2.947658 3.264168 2.941613 3.312852 14 H 3.341674 3.956185 3.513540 2.712926 4.730983 15 H 3.341596 3.513544 3.956117 2.712811 3.906023 16 C 4.681965 3.303516 2.972276 4.833676 3.451442 17 H 4.867261 3.294095 2.784931 5.236049 3.403672 18 H 5.709548 4.409713 4.051425 5.756907 4.493128 19 C 4.681934 2.972264 3.303490 4.833639 2.726267 20 H 4.867231 2.784911 3.294081 5.236011 2.216863 21 H 5.709507 4.051406 4.409690 5.756854 3.695266 22 H 4.286150 2.995368 3.959430 4.274564 2.626698 23 H 4.286277 3.959515 2.995435 4.274713 4.620572 6 7 8 9 10 6 H 0.000000 7 H 3.878116 0.000000 8 O 2.065420 2.080655 0.000000 9 O 3.322784 2.080654 2.334887 0.000000 10 C 3.312795 4.390128 2.956383 3.485761 0.000000 11 C 2.567065 4.888045 3.046647 3.985245 1.344421 12 C 3.845958 4.887977 3.985150 3.046612 2.436294 13 C 3.900269 4.390089 3.485667 2.956410 1.460423 14 H 3.905965 4.330234 3.067523 3.891482 1.087535 15 H 4.730901 4.330169 3.891361 3.067540 2.183772 16 C 2.726259 5.664310 3.912466 4.348837 2.500231 17 H 2.216874 5.725119 3.908772 4.543802 3.314021 18 H 3.695267 6.713829 4.908998 5.418069 3.104341 19 C 3.451417 5.664284 4.348798 3.912452 2.916491 20 H 3.403670 5.725095 4.543778 3.908744 3.786835 21 H 4.493112 6.713792 5.418028 4.908971 3.595145 22 H 4.620501 5.187432 4.665541 3.184336 3.436226 23 H 2.626708 5.187546 3.184430 4.665663 2.129523 11 12 13 14 15 11 C 0.000000 12 C 2.826623 0.000000 13 C 2.436295 1.344421 0.000000 14 H 2.129739 3.387724 2.183772 0.000000 15 H 3.387725 2.129739 1.087535 2.455541 0.000000 16 C 1.501949 2.572923 2.916493 3.496722 4.002277 17 H 2.157400 3.339526 3.786829 4.235851 4.856688 18 H 2.111916 3.290062 3.595159 4.007506 4.646387 19 C 2.572922 1.501949 2.500230 4.002275 3.496721 20 H 3.339534 2.157402 3.314026 4.856696 4.235856 21 H 3.290052 2.111914 3.104331 4.646372 4.007496 22 H 3.906523 1.088380 2.129523 4.294865 2.493487 23 H 1.088379 3.906523 3.436227 2.493486 4.294866 16 17 18 19 20 16 C 0.000000 17 H 1.107011 0.000000 18 H 1.113538 1.763106 0.000000 19 C 1.543919 2.185124 2.171677 0.000000 20 H 2.185124 2.298885 2.878293 1.107011 0.000000 21 H 2.171677 2.878304 2.251552 1.113538 1.763106 22 H 3.538890 4.196027 4.217563 2.198898 2.481616 23 H 2.198897 2.481618 2.564222 3.538890 4.196037 21 22 23 21 H 0.000000 22 H 2.564227 0.000000 23 H 4.217553 4.979919 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563845 1.0064871 0.9377914 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6543253157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.417971293635E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-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 -0.001131782 0.000000068 0.000692977 2 6 -0.007563379 0.000053517 -0.006403171 3 6 -0.007563311 -0.000053739 -0.006403045 4 1 0.000097013 0.000000002 0.000019870 5 1 -0.000567582 -0.000009187 -0.000447041 6 1 -0.000567577 0.000009177 -0.000447030 7 1 -0.000150574 0.000000011 0.000245733 8 8 -0.002976547 -0.000055066 -0.000965361 9 8 -0.002976329 0.000055152 -0.000965198 10 6 0.000797668 0.000147082 0.000413751 11 6 0.007701918 0.001017081 0.005375282 12 6 0.007702268 -0.001016991 0.005375720 13 6 0.000797832 -0.000147039 0.000413850 14 1 -0.000076597 -0.000015626 -0.000054055 15 1 -0.000076579 0.000015628 -0.000054049 16 6 0.002244882 0.000019385 0.001124679 17 1 -0.000443081 -0.000062471 0.000228845 18 1 0.000282472 0.000009704 -0.000565831 19 6 0.002245106 -0.000019431 0.001124742 20 1 -0.000443068 0.000062526 0.000228839 21 1 0.000282509 -0.000009791 -0.000565838 22 1 0.001192385 -0.000141396 0.000813193 23 1 0.001192354 0.000141405 0.000813140 ------------------------------------------------------------------- Cartesian Forces: Max 0.007702268 RMS 0.002458949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003113253 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.60956 # 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 -2.389900 0.000060 0.337395 2 6 0 -0.785711 -0.673151 -1.149002 3 6 0 -0.785673 0.673023 -1.149073 4 1 0 -2.197839 0.000110 1.417415 5 1 0 -0.271691 -1.451037 -1.668891 6 1 0 -0.271608 1.450824 -1.669044 7 1 0 -3.442553 0.000075 0.026525 8 8 0 -1.741741 1.167390 -0.246462 9 8 0 -1.741811 -1.167370 -0.246342 10 6 0 0.650779 0.730530 1.444801 11 6 0 1.235329 1.414980 0.446793 12 6 0 1.235205 -1.414951 0.446999 13 6 0 0.650715 -0.730305 1.444907 14 1 0 0.078415 1.227710 2.224580 15 1 0 0.078307 -1.227321 2.224759 16 6 0 2.146147 0.771846 -0.559201 17 1 0 1.926374 1.148186 -1.577084 18 1 0 3.177505 1.126139 -0.334867 19 6 0 2.146085 -0.772042 -0.559083 20 1 0 1.926296 -1.148521 -1.576911 21 1 0 3.177412 -1.126384 -0.334681 22 1 0 1.126120 -2.493573 0.350469 23 1 0 1.126341 2.493598 0.350108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288233 0.000000 3 C 2.288233 1.346174 0.000000 4 H 1.096964 3.005641 3.005642 0.000000 5 H 3.258477 1.067524 2.246334 3.916779 0.000000 6 H 3.258477 2.246334 1.067524 3.916780 2.901861 7 H 1.097597 2.982265 2.982264 1.866517 3.877438 8 O 1.457278 2.261894 1.404697 2.083039 3.322727 9 O 1.457278 1.404697 2.261895 2.083040 2.065276 10 C 3.317479 3.280494 2.965617 2.940899 3.912194 11 C 3.893103 3.315337 2.679877 3.838047 3.867982 12 C 3.893026 2.679848 3.315272 3.837954 2.597889 13 C 3.317432 2.965629 3.280438 2.940836 3.326564 14 H 3.340834 3.967499 3.526452 2.709215 4.738922 15 H 3.340756 3.526457 3.967431 2.709101 3.915745 16 C 4.687777 3.321396 2.992204 4.834542 3.466779 17 H 4.859387 3.294834 2.786427 5.224388 3.405272 18 H 5.719789 4.428018 4.071244 5.764785 4.507594 19 C 4.687747 2.992192 3.321371 4.834504 2.745605 20 H 4.859357 2.786407 3.294821 5.224349 2.220613 21 H 5.719748 4.071226 4.427995 5.764733 3.712388 22 H 4.310541 3.036025 3.991354 4.290166 2.668065 23 H 4.310666 3.991438 3.036090 4.290314 4.646612 6 7 8 9 10 6 H 0.000000 7 H 3.877437 0.000000 8 O 2.065276 2.080843 0.000000 9 O 3.322728 2.080843 2.334760 0.000000 10 C 3.326508 4.393227 2.962326 3.490914 0.000000 11 C 2.597867 4.905218 3.066733 4.001541 1.343946 12 C 3.867918 4.905152 4.001448 3.066699 2.437263 13 C 3.912122 4.393188 3.490820 2.962352 1.460835 14 H 3.915687 4.328481 3.069635 3.892953 1.087587 15 H 4.738840 4.328416 3.892833 3.069652 2.183859 16 C 2.745597 5.672060 3.920451 4.355991 2.500771 17 H 2.220624 5.719711 3.902050 4.537428 3.306564 18 H 3.712389 6.724864 4.920213 5.428415 3.115777 19 C 3.466755 5.672034 4.355953 3.920437 2.917056 20 H 3.405271 5.719687 4.537404 3.902022 3.780016 21 H 4.507579 6.724828 5.428375 4.920187 3.605351 22 H 4.646542 5.214977 4.688668 3.215591 3.437783 23 H 2.668074 5.215089 3.215684 4.688789 2.129065 11 12 13 14 15 11 C 0.000000 12 C 2.829931 0.000000 13 C 2.437264 1.343946 0.000000 14 H 2.129331 3.388453 2.183859 0.000000 15 H 3.388454 2.129331 1.087586 2.455031 0.000000 16 C 1.501744 2.573778 2.917057 3.497537 4.002882 17 H 2.155180 3.338308 3.780009 4.227757 4.848958 18 H 2.113402 3.292565 3.605364 4.020627 4.657841 19 C 2.573777 1.501744 2.500770 4.002880 3.497537 20 H 3.338316 2.155181 3.306569 4.848966 4.227762 21 H 3.292555 2.113400 3.115768 4.657827 4.020618 22 H 3.911265 1.088413 2.129065 4.296269 2.492843 23 H 1.088413 3.911265 3.437783 2.492843 4.296269 16 17 18 19 20 16 C 0.000000 17 H 1.107257 0.000000 18 H 1.113350 1.763212 0.000000 19 C 1.543888 2.184463 2.171910 0.000000 20 H 2.184462 2.296707 2.877894 1.107257 0.000000 21 H 2.171910 2.877904 2.252523 1.113351 1.763212 22 H 3.539903 4.197414 4.216655 2.198018 2.482789 23 H 2.198017 2.482792 2.558595 3.539903 4.197424 21 22 23 21 H 0.000000 22 H 2.558600 0.000000 23 H 4.216645 4.987171 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504326 0.9995921 0.9328150 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1730055408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433531629445E-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 -0.001034690 0.000000061 0.000660623 2 6 -0.006817312 0.000036205 -0.005612883 3 6 -0.006817263 -0.000036391 -0.005612793 4 1 0.000115652 0.000000001 0.000013841 5 1 -0.000545040 -0.000006150 -0.000430233 6 1 -0.000545035 0.000006139 -0.000430222 7 1 -0.000142793 0.000000011 0.000253793 8 8 -0.002967186 -0.000053688 -0.001099973 9 8 -0.002966989 0.000053752 -0.001099819 10 6 0.000888487 0.000111059 0.000430795 11 6 0.006897711 0.000761004 0.004764968 12 6 0.006898019 -0.000760921 0.004765326 13 6 0.000888640 -0.000111030 0.000430881 14 1 -0.000039866 -0.000010112 -0.000037473 15 1 -0.000039847 0.000010113 -0.000037465 16 6 0.002165562 0.000013709 0.001059556 17 1 -0.000373822 -0.000054965 0.000219594 18 1 0.000250609 0.000010904 -0.000490455 19 6 0.002165760 -0.000013745 0.001059616 20 1 -0.000373808 0.000055014 0.000219589 21 1 0.000250640 -0.000010978 -0.000490457 22 1 0.001071301 -0.000101266 0.000731618 23 1 0.001071268 0.000101276 0.000731574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898019 RMS 0.002214179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003373385 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.86742 # 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 -2.391978 0.000060 0.338755 2 6 0 -0.799263 -0.673061 -1.160058 3 6 0 -0.799225 0.672932 -1.160129 4 1 0 -2.194715 0.000110 1.417813 5 1 0 -0.284845 -1.451105 -1.679179 6 1 0 -0.284763 1.450892 -1.679332 7 1 0 -3.446144 0.000075 0.032917 8 8 0 -1.746412 1.167326 -0.248266 9 8 0 -1.746481 -1.167305 -0.248146 10 6 0 0.652704 0.730691 1.445786 11 6 0 1.249034 1.416344 0.456160 12 6 0 1.248910 -1.416314 0.456367 13 6 0 0.652640 -0.730465 1.445893 14 1 0 0.077745 1.227535 2.223927 15 1 0 0.077637 -1.227145 2.224106 16 6 0 2.150560 0.771820 -0.557014 17 1 0 1.917679 1.147151 -1.572610 18 1 0 3.184325 1.126678 -0.346009 19 6 0 2.150498 -0.772017 -0.556896 20 1 0 1.917601 -1.147485 -1.572437 21 1 0 3.184233 -1.126925 -0.345823 22 1 0 1.151260 -2.496730 0.367548 23 1 0 1.151481 2.496755 0.367186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288290 0.000000 3 C 2.288290 1.345993 0.000000 4 H 1.096941 3.007634 3.007635 0.000000 5 H 3.258518 1.067457 2.246227 3.917268 0.000000 6 H 3.258518 2.246227 1.067457 3.917268 2.901997 7 H 1.097635 2.980315 2.980314 1.866550 3.876984 8 O 1.457347 2.261742 1.404664 2.083072 3.322630 9 O 1.457347 1.404664 2.261743 2.083073 2.065133 10 C 3.321058 3.296840 2.983660 2.939783 3.924874 11 C 3.908530 3.342648 2.713009 3.845764 3.890337 12 C 3.908454 2.712982 3.342584 3.845671 2.629481 13 C 3.321011 2.983672 3.296785 2.939720 3.341298 14 H 3.340673 3.979041 3.539562 2.705636 4.747717 15 H 3.340596 3.539567 3.978974 2.705522 3.926473 16 C 4.693896 3.339581 3.012434 4.834965 3.483080 17 H 4.852038 3.296233 2.788654 5.212496 3.407845 18 H 5.730037 4.446428 4.091131 5.771854 4.522992 19 C 4.693866 3.012423 3.339556 4.834928 2.766149 20 H 4.852008 2.788636 3.296220 5.212458 2.225837 21 H 5.729997 4.091114 4.446405 5.771802 3.730608 22 H 4.334665 3.076344 4.023052 4.304975 2.710133 23 H 4.334789 4.023135 3.076407 4.305122 4.672927 6 7 8 9 10 6 H 0.000000 7 H 3.876983 0.000000 8 O 2.065133 2.081016 0.000000 9 O 3.322630 2.081016 2.334631 0.000000 10 C 3.341242 4.396652 2.969212 3.496839 0.000000 11 C 2.629458 4.922362 3.087219 4.018009 1.343536 12 C 3.890274 4.922296 4.017917 3.087185 2.438041 13 C 3.924802 4.396614 3.496746 2.969239 1.461156 14 H 3.926414 4.327236 3.072933 3.895408 1.087628 15 H 4.747636 4.327171 3.895289 3.072950 2.183943 16 C 2.766140 5.680378 3.929139 4.363775 2.501294 17 H 2.225847 5.715251 3.896133 4.531775 3.299139 18 H 3.730608 6.736166 4.931873 5.439190 3.126731 19 C 3.483056 5.680352 4.363738 3.929125 2.917577 20 H 3.407844 5.715227 4.531751 3.896106 3.773219 21 H 4.522977 6.736131 5.439151 4.931847 3.615140 22 H 4.672857 5.242340 4.711797 3.247053 3.439098 23 H 2.710140 5.242452 3.247144 4.711916 2.128647 11 12 13 14 15 11 C 0.000000 12 C 2.832658 0.000000 13 C 2.438041 1.343536 0.000000 14 H 2.128983 3.389075 2.183942 0.000000 15 H 3.389076 2.128983 1.087628 2.454680 0.000000 16 C 1.501560 2.574460 2.917578 3.498267 4.003436 17 H 2.153011 3.336968 3.773212 4.219658 4.841290 18 H 2.114884 3.294913 3.615153 4.033062 4.668778 19 C 2.574460 1.501560 2.501294 4.003435 3.498266 20 H 3.336976 2.153013 3.299144 4.841299 4.219663 21 H 3.294903 2.114883 3.126722 4.668765 4.033053 22 H 3.915297 1.088449 2.128647 4.297525 2.492251 23 H 1.088449 3.915297 3.439099 2.492251 4.297525 16 17 18 19 20 16 C 0.000000 17 H 1.107493 0.000000 18 H 1.113157 1.763338 0.000000 19 C 1.543837 2.183824 2.172168 0.000000 20 H 2.183824 2.294637 2.877592 1.107493 0.000000 21 H 2.172168 2.877601 2.253603 1.113157 1.763338 22 H 3.540739 4.198748 4.215638 2.197205 2.484207 23 H 2.197204 2.484210 2.553079 3.540739 4.198757 21 22 23 21 H 0.000000 22 H 2.553085 0.000000 23 H 4.215628 4.993485 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447309 0.9925419 0.9277052 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6871770382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447514165867E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 -0.000942316 0.000000055 0.000628536 2 6 -0.006130406 0.000024350 -0.004907957 3 6 -0.006130381 -0.000024505 -0.004907904 4 1 0.000131157 0.000000001 0.000007620 5 1 -0.000516294 -0.000003994 -0.000406040 6 1 -0.000516288 0.000003982 -0.000406030 7 1 -0.000134131 0.000000011 0.000259457 8 8 -0.002943115 -0.000047995 -0.001204254 9 8 -0.002942940 0.000048041 -0.001204114 10 6 0.000978545 0.000084607 0.000449733 11 6 0.006149909 0.000560921 0.004201839 12 6 0.006150173 -0.000560843 0.004202124 13 6 0.000978692 -0.000084591 0.000449814 14 1 -0.000008929 -0.000006450 -0.000022858 15 1 -0.000008910 0.000006449 -0.000022850 16 6 0.002076913 0.000010625 0.001001438 17 1 -0.000308702 -0.000047849 0.000208463 18 1 0.000222648 0.000010861 -0.000418760 19 6 0.002077084 -0.000010653 0.001001495 20 1 -0.000308686 0.000047893 0.000208458 21 1 0.000222675 -0.000010926 -0.000418758 22 1 0.000951667 -0.000068285 0.000650292 23 1 0.000951635 0.000068295 0.000650255 ------------------------------------------------------------------- Cartesian Forces: Max 0.006150173 RMS 0.001991914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003605566 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12528 # 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 -2.394085 0.000060 0.340195 2 6 0 -0.812840 -0.672991 -1.170834 3 6 0 -0.812802 0.672861 -1.170905 4 1 0 -2.190840 0.000110 1.418132 5 1 0 -0.298655 -1.451132 -1.689925 6 1 0 -0.298573 1.450919 -1.690077 7 1 0 -3.449945 0.000075 0.040155 8 8 0 -1.751563 1.167265 -0.250437 9 8 0 -1.751632 -1.167245 -0.250317 10 6 0 0.655055 0.730815 1.446932 11 6 0 1.262633 1.417452 0.465343 12 6 0 1.262509 -1.417422 0.465550 13 6 0 0.654991 -0.730589 1.447039 14 1 0 0.077801 1.227416 2.223573 15 1 0 0.077694 -1.227027 2.223752 16 6 0 2.155271 0.771789 -0.554704 17 1 0 1.909725 1.146175 -1.567908 18 1 0 3.191156 1.127249 -0.356525 19 6 0 2.155210 -0.771986 -0.554586 20 1 0 1.909648 -1.146507 -1.567735 21 1 0 3.191064 -1.127498 -0.356339 22 1 0 1.176039 -2.499427 0.384372 23 1 0 1.176260 2.499453 0.384009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288349 0.000000 3 C 2.288349 1.345852 0.000000 4 H 1.096931 3.009102 3.009102 0.000000 5 H 3.258554 1.067401 2.246125 3.917459 0.000000 6 H 3.258554 2.246125 1.067401 3.917460 2.902051 7 H 1.097664 2.978898 2.978898 1.866592 3.876830 8 O 1.457412 2.261608 1.404623 2.083109 3.322509 9 O 1.457412 1.404624 2.261609 2.083109 2.064995 10 C 3.325074 3.313319 3.001838 2.938346 3.938315 11 C 3.923805 3.369661 2.745752 3.852680 3.913001 12 C 3.923729 2.745725 3.369598 3.852588 2.661662 13 C 3.325028 3.001850 3.313264 2.938283 3.356958 14 H 3.341217 3.990837 3.552911 2.702174 4.757290 15 H 3.341140 3.552917 3.990771 2.702061 3.938112 16 C 4.700324 3.358078 3.032976 4.834899 3.500265 17 H 4.845329 3.298393 2.791736 5.200436 3.411427 18 H 5.740287 4.464969 4.111127 5.778039 4.539250 19 C 4.700295 3.032966 3.358054 4.834863 2.787775 20 H 4.845300 2.791718 3.298380 5.200398 2.232561 21 H 5.740247 4.111111 4.464948 5.777988 3.749845 22 H 4.358345 3.116116 4.054355 4.318822 2.752518 23 H 4.358468 4.054436 3.116177 4.318968 4.699329 6 7 8 9 10 6 H 0.000000 7 H 3.876829 0.000000 8 O 2.064995 2.081173 0.000000 9 O 3.322510 2.081173 2.334510 0.000000 10 C 3.356901 4.400457 2.977139 3.503630 0.000000 11 C 2.661639 4.939447 3.108104 4.034677 1.343183 12 C 3.912939 4.939382 4.034585 3.108070 2.438654 13 C 3.938243 4.400419 3.503537 2.977166 1.461403 14 H 3.938054 4.326508 3.077485 3.898891 1.087661 15 H 4.757209 4.326443 3.898773 3.077502 2.184019 16 C 2.787766 5.689275 3.938569 4.372229 2.501774 17 H 2.232571 5.711872 3.891170 4.526973 3.291805 18 H 3.749844 6.747748 4.944019 5.450425 3.137105 19 C 3.500242 5.689249 4.372193 3.938555 2.918038 20 H 3.411426 5.711848 4.526950 3.891142 3.766505 21 H 4.539235 6.747713 5.450386 4.943993 3.624425 22 H 4.699261 5.269320 4.734815 3.278536 3.440192 23 H 2.752524 5.269430 3.278626 4.734932 2.128272 11 12 13 14 15 11 C 0.000000 12 C 2.834874 0.000000 13 C 2.438654 1.343183 0.000000 14 H 2.128688 3.389594 2.184019 0.000000 15 H 3.389595 2.128688 1.087661 2.454444 0.000000 16 C 1.501392 2.574993 2.918040 3.498900 4.003924 17 H 2.150913 3.335546 3.766497 4.211635 4.833747 18 H 2.116338 3.297095 3.624437 4.044740 4.679113 19 C 2.574992 1.501392 2.501774 4.003923 3.498899 20 H 3.335554 2.150914 3.291810 4.833755 4.211640 21 H 3.297086 2.116337 3.137097 4.679100 4.044731 22 H 3.918673 1.088486 2.128272 4.298622 2.491723 23 H 1.088486 3.918673 3.440192 2.491723 4.298622 16 17 18 19 20 16 C 0.000000 17 H 1.107718 0.000000 18 H 1.112962 1.763482 0.000000 19 C 1.543775 2.183214 2.172442 0.000000 20 H 2.183214 2.292682 2.877370 1.107718 0.000000 21 H 2.172442 2.877380 2.254747 1.112962 1.763482 22 H 3.541414 4.200012 4.214547 2.196468 2.485819 23 H 2.196467 2.485822 2.547772 3.541414 4.200022 21 22 23 21 H 0.000000 22 H 2.547777 0.000000 23 H 4.214537 4.998880 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392634 0.9853366 0.9224524 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1963266344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460051817055E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=2.70D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000856031 0.000000049 0.000595821 2 6 -0.005502350 0.000016271 -0.004284118 3 6 -0.005502327 -0.000016401 -0.004284077 4 1 0.000143162 -0.000000001 0.000001147 5 1 -0.000483618 -0.000002435 -0.000377286 6 1 -0.000483614 0.000002425 -0.000377279 7 1 -0.000124627 0.000000012 0.000262424 8 8 -0.002903328 -0.000040465 -0.001279039 9 8 -0.002903168 0.000040499 -0.001278905 10 6 0.001063155 0.000064974 0.000470844 11 6 0.005458073 0.000407411 0.003684610 12 6 0.005458311 -0.000407344 0.003684847 13 6 0.001063284 -0.000064969 0.000470915 14 1 0.000017194 -0.000004134 -0.000009745 15 1 0.000017212 0.000004132 -0.000009737 16 6 0.001982874 0.000009140 0.000949521 17 1 -0.000248514 -0.000041299 0.000195722 18 1 0.000198500 0.000010137 -0.000351678 19 6 0.001983027 -0.000009160 0.000949576 20 1 -0.000248500 0.000041337 0.000195718 21 1 0.000198524 -0.000010190 -0.000351675 22 1 0.000836396 -0.000042316 0.000571213 23 1 0.000836365 0.000042326 0.000571182 ------------------------------------------------------------------- Cartesian Forces: Max 0.005502350 RMS 0.001791174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003791237 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.38314 # 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 -2.396222 0.000060 0.341716 2 6 0 -0.826441 -0.672936 -1.181337 3 6 0 -0.826403 0.672806 -1.181408 4 1 0 -2.186186 0.000110 1.418354 5 1 0 -0.313024 -1.451130 -1.701013 6 1 0 -0.312941 1.450916 -1.701166 7 1 0 -3.453953 0.000076 0.048272 8 8 0 -1.757219 1.167213 -0.252983 9 8 0 -1.757288 -1.167192 -0.252862 10 6 0 0.657890 0.730909 1.448266 11 6 0 1.276084 1.418341 0.474308 12 6 0 1.275962 -1.418311 0.474516 13 6 0 0.657827 -0.730683 1.448374 14 1 0 0.078620 1.227337 2.223552 15 1 0 0.078514 -1.226947 2.223732 16 6 0 2.160288 0.771755 -0.552254 17 1 0 1.902632 1.145258 -1.563004 18 1 0 3.198017 1.127833 -0.366294 19 6 0 2.160227 -0.771952 -0.552136 20 1 0 1.902555 -1.145590 -1.562832 21 1 0 3.197926 -1.128083 -0.366107 22 1 0 1.200249 -2.501688 0.400779 23 1 0 1.200468 2.501714 0.400415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288411 0.000000 3 C 2.288411 1.345742 0.000000 4 H 1.096934 3.010032 3.010032 0.000000 5 H 3.258590 1.067354 2.246030 3.917306 0.000000 6 H 3.258590 2.246030 1.067355 3.917306 2.902046 7 H 1.097682 2.978037 2.978036 1.866644 3.877039 8 O 1.457476 2.261490 1.404575 2.083149 3.322380 9 O 1.457476 1.404575 2.261490 2.083149 2.064863 10 C 3.329593 3.329990 3.020214 2.936619 3.952459 11 C 3.938900 3.396353 2.778069 3.858745 3.935880 12 C 3.938825 2.778044 3.396291 3.858654 2.694231 13 C 3.329547 3.020226 3.329936 2.936557 3.373460 14 H 3.342507 4.002929 3.566556 2.698847 4.767576 15 H 3.342431 3.566562 4.002863 2.698734 3.950593 16 C 4.707066 3.376896 3.053841 4.834311 3.518257 17 H 4.839378 3.301414 2.795792 5.188284 3.416051 18 H 5.750535 4.483673 4.131273 5.783283 4.556307 19 C 4.707037 3.053831 3.376872 4.834275 2.810369 20 H 4.839349 2.795775 3.301403 5.188246 2.240812 21 H 5.750496 4.131257 4.483652 5.783232 3.770027 22 H 4.381419 3.155138 4.085101 4.331558 2.794853 23 H 4.381540 4.085181 3.155198 4.331702 4.725636 6 7 8 9 10 6 H 0.000000 7 H 3.877038 0.000000 8 O 2.064863 2.081314 0.000000 9 O 3.322380 2.081314 2.334405 0.000000 10 C 3.373403 4.404697 2.986196 3.511369 0.000000 11 C 2.694206 4.956434 3.129369 4.051556 1.342878 12 C 3.935818 4.956369 4.051465 3.129336 2.439129 13 C 3.952387 4.404659 3.511277 2.986222 1.461592 14 H 3.950534 4.326325 3.083366 3.903454 1.087686 15 H 4.767495 4.326261 3.903336 3.083384 2.184084 16 C 2.810359 5.698756 3.948773 4.381387 2.502189 17 H 2.240821 5.709698 3.887306 4.523153 3.284634 18 H 3.770025 6.759616 4.956688 5.462147 3.146811 19 C 3.518234 5.698731 4.381351 3.948760 2.918427 20 H 3.416051 5.709674 4.523130 3.887279 3.759940 21 H 4.556293 6.759582 5.462110 4.956662 3.633123 22 H 4.725568 5.295723 4.757610 3.309857 3.441085 23 H 2.794857 5.295832 3.309945 4.757727 2.127941 11 12 13 14 15 11 C 0.000000 12 C 2.836651 0.000000 13 C 2.439129 1.342878 0.000000 14 H 2.128440 3.390015 2.184084 0.000000 15 H 3.390016 2.128440 1.087686 2.454284 0.000000 16 C 1.501239 2.575398 2.918428 3.499428 4.004334 17 H 2.148901 3.334080 3.759933 4.203779 4.826400 18 H 2.117742 3.299107 3.633135 4.055593 4.688766 19 C 2.575398 1.501239 2.502189 4.004333 3.499427 20 H 3.334088 2.148902 3.284639 4.826408 4.203785 21 H 3.299098 2.117741 3.146803 4.688753 4.055585 22 H 3.921451 1.088520 2.127941 4.299555 2.491266 23 H 1.088520 3.921452 3.441085 2.491266 4.299556 16 17 18 19 20 16 C 0.000000 17 H 1.107929 0.000000 18 H 1.112769 1.763644 0.000000 19 C 1.543706 2.182637 2.172723 0.000000 20 H 2.182637 2.290848 2.877217 1.107929 0.000000 21 H 2.172724 2.877226 2.255917 1.112769 1.763644 22 H 3.541945 4.201191 4.213419 2.195813 2.487570 23 H 2.195812 2.487573 2.542752 3.541945 4.201201 21 22 23 21 H 0.000000 22 H 2.542758 0.000000 23 H 4.213409 5.003402 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340132 0.9779784 0.9170497 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6999889598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471276482703E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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 -0.000776856 0.000000047 0.000561494 2 6 -0.004931634 0.000010816 -0.003735785 3 6 -0.004931620 -0.000010924 -0.003735759 4 1 0.000151445 -0.000000002 -0.000005612 5 1 -0.000448764 -0.000001292 -0.000346120 6 1 -0.000448760 0.000001283 -0.000346115 7 1 -0.000114352 0.000000013 0.000262462 8 8 -0.002847076 -0.000032805 -0.001325632 9 8 -0.002846929 0.000032827 -0.001325509 10 6 0.001138110 0.000050133 0.000493825 11 6 0.004821899 0.000291634 0.003212296 12 6 0.004822112 -0.000291576 0.003212493 13 6 0.001138227 -0.000050137 0.000493889 14 1 0.000039149 -0.000002743 0.000002118 15 1 0.000039165 0.000002740 0.000002127 16 6 0.001886141 0.000008468 0.000902259 17 1 -0.000193797 -0.000035357 0.000181662 18 1 0.000177947 0.000009089 -0.000289913 19 6 0.001886275 -0.000008481 0.000902310 20 1 -0.000193784 0.000035389 0.000181659 21 1 0.000177967 -0.000009132 -0.000289909 22 1 0.000727583 -0.000022852 0.000495893 23 1 0.000727553 0.000022862 0.000495866 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931634 RMS 0.001610731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003914110 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64099 # 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 -2.398389 0.000060 0.343312 2 6 0 -0.840061 -0.672893 -1.191577 3 6 0 -0.840023 0.672763 -1.191648 4 1 0 -2.180746 0.000110 1.418455 5 1 0 -0.327856 -1.451106 -1.712336 6 1 0 -0.327772 1.450892 -1.712488 7 1 0 -3.458155 0.000076 0.057275 8 8 0 -1.763398 1.167170 -0.255905 9 8 0 -1.763466 -1.167149 -0.255783 10 6 0 0.661264 0.730980 1.449821 11 6 0 1.289341 1.419043 0.483017 12 6 0 1.289219 -1.419013 0.483226 13 6 0 0.661201 -0.730754 1.449928 14 1 0 0.080246 1.227280 2.223907 15 1 0 0.080141 -1.226891 2.224087 16 6 0 2.165618 0.771720 -0.549652 17 1 0 1.896513 1.144402 -1.557934 18 1 0 3.204930 1.128416 -0.375199 19 6 0 2.165558 -0.771917 -0.549533 20 1 0 1.896437 -1.144733 -1.557762 21 1 0 3.204840 -1.128667 -0.375012 22 1 0 1.223689 -2.503545 0.416611 23 1 0 1.223907 2.503571 0.416246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288479 0.000000 3 C 2.288479 1.345656 0.000000 4 H 1.096951 3.010421 3.010422 0.000000 5 H 3.258632 1.067315 2.245941 3.916770 0.000000 6 H 3.258632 2.245942 1.067315 3.916770 2.901999 7 H 1.097689 2.977740 2.977739 1.866704 3.877658 8 O 1.457539 2.261386 1.404519 2.083192 3.322250 9 O 1.457539 1.404519 2.261386 2.083193 2.064741 10 C 3.334678 3.346912 3.038850 2.934651 3.967253 11 C 3.953780 3.422692 2.809916 3.863925 3.958871 12 C 3.953706 2.809892 3.422631 3.863835 2.726986 13 C 3.334633 3.038863 3.346858 2.934589 3.390731 14 H 3.344598 4.015365 3.580559 2.695698 4.778526 15 H 3.344523 3.580565 4.015300 2.695586 3.963857 16 C 4.714128 3.396040 3.075033 4.833188 3.536977 17 H 4.834298 3.305393 2.800936 5.176132 3.421742 18 H 5.760783 4.502571 4.151609 5.787553 4.574106 19 C 4.714099 3.075024 3.396017 4.833152 2.833817 20 H 4.834269 2.800919 3.305381 5.176094 2.250608 21 H 5.760745 4.151594 4.502550 5.787503 3.791087 22 H 4.403732 3.193215 4.115135 4.343058 2.836782 23 H 4.403852 4.115214 3.193272 4.343202 4.751663 6 7 8 9 10 6 H 0.000000 7 H 3.877657 0.000000 8 O 2.064741 2.081440 0.000000 9 O 3.322250 2.081440 2.334319 0.000000 10 C 3.390674 4.409424 2.996455 3.520127 0.000000 11 C 2.726961 4.973273 3.150977 4.068642 1.342617 12 C 3.958810 4.973209 4.068553 3.150945 2.439488 13 C 3.967181 4.409386 3.520036 2.996482 1.461733 14 H 3.963798 4.326732 3.090647 3.909147 1.087706 15 H 4.778446 4.326668 3.909030 3.090665 2.184136 16 C 2.833807 5.708819 3.959777 4.391273 2.502525 17 H 2.250615 5.708840 3.884681 4.520433 3.277705 18 H 3.791084 6.771771 4.969911 5.474380 3.155771 19 C 3.536954 5.708794 4.391237 3.959763 2.918735 20 H 3.421742 5.708817 4.520411 3.884654 3.753599 21 H 4.574092 6.771738 5.474343 4.969885 3.641165 22 H 4.751597 5.321363 4.780074 3.340832 3.441801 23 H 2.836785 5.321471 3.340919 4.780189 2.127657 11 12 13 14 15 11 C 0.000000 12 C 2.838055 0.000000 13 C 2.439488 1.342617 0.000000 14 H 2.128234 3.390347 2.184135 0.000000 15 H 3.390347 2.128234 1.087706 2.454171 0.000000 16 C 1.501097 2.575699 2.918736 3.499848 4.004658 17 H 2.146991 3.332602 3.753591 4.196191 4.819328 18 H 2.119075 3.300945 3.641176 4.065560 4.697666 19 C 2.575698 1.501097 2.502525 4.004657 3.499847 20 H 3.332610 2.146992 3.277711 4.819337 4.196196 21 H 3.300936 2.119074 3.155763 4.697654 4.065551 22 H 3.923699 1.088550 2.127657 4.300330 2.490887 23 H 1.088550 3.923699 3.441801 2.490887 4.300330 16 17 18 19 20 16 C 0.000000 17 H 1.108126 0.000000 18 H 1.112580 1.763823 0.000000 19 C 1.543638 2.182095 2.173006 0.000000 20 H 2.182095 2.289135 2.877119 1.108126 0.000000 21 H 2.173006 2.877129 2.257083 1.112580 1.763823 22 H 3.542352 4.202266 4.212294 2.195241 2.489399 23 H 2.195241 2.489402 2.538087 3.542352 4.202276 21 22 23 21 H 0.000000 22 H 2.538092 0.000000 23 H 4.212284 5.007116 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289634 0.9704726 0.9114943 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1978438830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481316651891E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705477 0.000000042 0.000524702 2 6 -0.004415853 0.000007169 -0.003256590 3 6 -0.004415847 -0.000007259 -0.003256573 4 1 0.000155890 -0.000000002 -0.000012637 5 1 -0.000413085 -0.000000443 -0.000314184 6 1 -0.000413081 0.000000434 -0.000314179 7 1 -0.000103425 0.000000012 0.000259404 8 8 -0.002774048 -0.000026042 -0.001345826 9 8 -0.002773917 0.000026059 -0.001345714 10 6 0.001199951 0.000038621 0.000517775 11 6 0.004241088 0.000205708 0.002784083 12 6 0.004241283 -0.000205659 0.002784251 13 6 0.001200056 -0.000038632 0.000517831 14 1 0.000057330 -0.000001954 0.000012812 15 1 0.000057345 0.000001951 0.000012820 16 6 0.001788376 0.000008036 0.000857843 17 1 -0.000144924 -0.000029996 0.000166643 18 1 0.000160662 0.000007948 -0.000233977 19 6 0.001788496 -0.000008045 0.000857892 20 1 -0.000144912 0.000030023 0.000166641 21 1 0.000160680 -0.000007982 -0.000233974 22 1 0.000626721 -0.000009151 0.000425490 23 1 0.000626692 0.000009160 0.000425467 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415853 RMS 0.001449160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003963972 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.89884 # 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 -2.400591 0.000060 0.344969 2 6 0 -0.853695 -0.672860 -1.201562 3 6 0 -0.853657 0.672729 -1.201633 4 1 0 -2.174545 0.000110 1.418409 5 1 0 -0.343054 -1.451069 -1.723793 6 1 0 -0.342971 1.450854 -1.723945 7 1 0 -3.462534 0.000077 0.067139 8 8 0 -1.770102 1.167138 -0.259195 9 8 0 -1.770170 -1.167117 -0.259073 10 6 0 0.665218 0.731032 1.451627 11 6 0 1.302351 1.419588 0.491434 12 6 0 1.302230 -1.419558 0.491643 13 6 0 0.665155 -0.730806 1.451735 14 1 0 0.082717 1.227235 2.224681 15 1 0 0.082612 -1.226846 2.224861 16 6 0 2.171265 0.771687 -0.546887 17 1 0 1.891472 1.143607 -1.552739 18 1 0 3.211917 1.128984 -0.383136 19 6 0 2.171205 -0.771884 -0.546768 20 1 0 1.891396 -1.143937 -1.552566 21 1 0 3.211827 -1.129237 -0.382949 22 1 0 1.246173 -2.505037 0.431717 23 1 0 1.246390 2.505063 0.431351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288551 0.000000 3 C 2.288551 1.345589 0.000000 4 H 1.096982 3.010279 3.010279 0.000000 5 H 3.258682 1.067281 2.245859 3.915828 0.000000 6 H 3.258682 2.245859 1.067281 3.915828 2.901923 7 H 1.097686 2.978001 2.978000 1.866774 3.878713 8 O 1.457600 2.261294 1.404458 2.083238 3.322126 9 O 1.457601 1.404458 2.261294 2.083239 2.064629 10 C 3.340388 3.364138 3.057805 2.932508 3.982646 11 C 3.968412 3.448639 2.841240 3.868205 3.981866 12 C 3.968338 2.841217 3.448579 3.868116 2.759729 13 C 3.340343 3.057817 3.364084 2.932447 3.408701 14 H 3.347550 4.028197 3.594982 2.692795 4.790098 15 H 3.347475 3.594989 4.028132 2.692683 3.977856 16 C 4.721512 3.415508 3.096552 4.831540 3.556339 17 H 4.830197 3.310410 2.807264 5.164088 3.428514 18 H 5.771035 4.521688 4.172169 5.790846 4.592587 19 C 4.721483 3.096543 3.415485 4.831505 2.858002 20 H 4.830168 2.807248 3.310400 5.164051 2.261950 21 H 5.770997 4.172155 4.521668 5.790796 3.812954 22 H 4.425146 3.230158 4.144311 4.353233 2.877971 23 H 4.425265 4.144388 3.230214 4.353375 4.777233 6 7 8 9 10 6 H 0.000000 7 H 3.878713 0.000000 8 O 2.064629 2.081550 0.000000 9 O 3.322126 2.081550 2.334255 0.000000 10 C 3.408643 4.414685 3.007970 3.529955 0.000000 11 C 2.759704 4.989908 3.172877 4.085914 1.342394 12 C 3.981807 4.989844 4.085826 3.172845 2.439753 13 C 3.982575 4.414648 3.529865 3.007996 1.461838 14 H 3.977796 4.327784 3.099385 3.916012 1.087721 15 H 4.790018 4.327721 3.915896 3.099403 2.184172 16 C 2.857991 5.719449 3.971589 4.401898 2.502776 17 H 2.261957 5.709383 3.883418 4.518921 3.271106 18 H 3.812951 6.784208 4.983707 5.487136 3.163921 19 C 3.556317 5.719425 4.401864 3.971576 2.918962 20 H 3.428514 5.709360 4.518899 3.883392 3.747559 21 H 4.592574 6.784175 5.487101 4.983681 3.648491 22 H 4.777168 5.346067 4.802098 3.371283 3.442364 23 H 2.877972 5.346174 3.371368 4.802211 2.127420 11 12 13 14 15 11 C 0.000000 12 C 2.839147 0.000000 13 C 2.439753 1.342394 0.000000 14 H 2.128063 3.390597 2.184172 0.000000 15 H 3.390598 2.128063 1.087721 2.454082 0.000000 16 C 1.500965 2.575912 2.918963 3.500164 4.004897 17 H 2.145197 3.331144 3.747551 4.188972 4.812618 18 H 2.120321 3.302607 3.648502 4.074586 4.705756 19 C 2.575912 1.500965 2.502776 4.004896 3.500163 20 H 3.331152 2.145198 3.271112 4.812627 4.188978 21 H 3.302598 2.120320 3.163914 4.705744 4.074578 22 H 3.925482 1.088576 2.127420 4.300954 2.490585 23 H 1.088576 3.925482 3.442364 2.490585 4.300955 16 17 18 19 20 16 C 0.000000 17 H 1.108308 0.000000 18 H 1.112400 1.764018 0.000000 19 C 1.543572 2.181590 2.173283 0.000000 20 H 2.181589 2.287544 2.877067 1.108307 0.000000 21 H 2.173283 2.877076 2.258222 1.112400 1.764018 22 H 3.542652 4.203223 4.211205 2.194752 2.491242 23 H 2.194752 2.491246 2.533826 3.542652 4.203232 21 22 23 21 H 0.000000 22 H 2.533832 0.000000 23 H 4.211195 5.010100 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8240977 0.9628286 0.9057881 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6898002144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000289 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490295308766E-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=9.65D-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 -0.000642336 0.000000037 0.000484825 2 6 -0.003951853 0.000004780 -0.002839780 3 6 -0.003951851 -0.000004854 -0.002839769 4 1 0.000156527 -0.000000003 -0.000019821 5 1 -0.000377642 0.000000193 -0.000282717 6 1 -0.000377639 -0.000000200 -0.000282713 7 1 -0.000092050 0.000000012 0.000253194 8 8 -0.002684506 -0.000020699 -0.001341834 9 8 -0.002684388 0.000020711 -0.001341733 10 6 0.001246083 0.000029421 0.000541194 11 6 0.003715171 0.000142938 0.002399248 12 6 0.003715353 -0.000142897 0.002399394 13 6 0.001246173 -0.000029436 0.000541245 14 1 0.000072004 -0.000001527 0.000022295 15 1 0.000072017 0.000001524 0.000022302 16 6 0.001690505 0.000007494 0.000814658 17 1 -0.000102133 -0.000025173 0.000151032 18 1 0.000146210 0.000006845 -0.000184254 19 6 0.001690611 -0.000007497 0.000814704 20 1 -0.000102122 0.000025195 0.000151032 21 1 0.000146226 -0.000006872 -0.000184250 22 1 0.000534833 -0.000000313 0.000360884 23 1 0.000534806 0.000000321 0.000360865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951853 RMS 0.001304880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003942061 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15668 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402835 0.000060 0.346668 2 6 0 -0.867330 -0.672833 -1.211299 3 6 0 -0.867292 0.672703 -1.211370 4 1 0 -2.167641 0.000110 1.418186 5 1 0 -0.358526 -1.451021 -1.735291 6 1 0 -0.358442 1.450807 -1.735443 7 1 0 -3.467069 0.000077 0.077802 8 8 0 -1.777324 1.167115 -0.262835 9 8 0 -1.777392 -1.167094 -0.262714 10 6 0 0.669782 0.731069 1.453715 11 6 0 1.315065 1.420005 0.499521 12 6 0 1.314944 -1.419975 0.499730 13 6 0 0.669719 -0.730844 1.453823 14 1 0 0.086059 1.227194 2.225913 15 1 0 0.085954 -1.226805 2.226094 16 6 0 2.177225 0.771657 -0.543959 17 1 0 1.887590 1.142873 -1.547464 18 1 0 3.218996 1.129528 -0.390022 19 6 0 2.177166 -0.771854 -0.543840 20 1 0 1.887515 -1.143202 -1.547292 21 1 0 3.218907 -1.129782 -0.389834 22 1 0 1.267540 -2.506210 0.445966 23 1 0 1.267757 2.506236 0.445599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288629 0.000000 3 C 2.288629 1.345536 0.000000 4 H 1.097026 3.009627 3.009627 0.000000 5 H 3.258741 1.067252 2.245783 3.914473 0.000000 6 H 3.258741 2.245783 1.067252 3.914473 2.901828 7 H 1.097671 2.978796 2.978796 1.866853 3.880210 8 O 1.457661 2.261213 1.404393 2.083286 3.322010 9 O 1.457661 1.404393 2.261213 2.083287 2.064529 10 C 3.346775 3.381709 3.077122 2.930279 3.998587 11 C 3.982761 3.474151 2.871984 3.871601 4.004757 12 C 3.982689 2.871962 3.474093 3.871512 2.792273 13 C 3.346730 3.077135 3.381656 2.930218 3.427301 14 H 3.351419 4.041471 3.609883 2.690228 4.802253 15 H 3.351345 3.609890 4.041406 2.690117 3.992544 16 C 4.729221 3.435290 3.118384 4.829406 3.576255 17 H 4.827163 3.316532 2.814853 5.152270 3.436364 18 H 5.781297 4.541043 4.192977 5.793191 4.611686 19 C 4.729193 3.118375 3.435268 4.829371 2.882803 20 H 4.827135 2.814837 3.316521 5.152234 2.274817 21 H 5.781259 4.192963 4.541024 5.793142 3.835554 22 H 4.445549 3.265803 4.172500 4.362032 2.918116 23 H 4.445666 4.172576 3.265858 4.362173 4.802183 6 7 8 9 10 6 H 0.000000 7 H 3.880210 0.000000 8 O 2.064529 2.081646 0.000000 9 O 3.322011 2.081645 2.334209 0.000000 10 C 3.427244 4.420522 3.020763 3.540877 0.000000 11 C 2.792246 5.006281 3.194998 4.103337 1.342204 12 C 4.004698 5.006218 4.103250 3.194967 2.439941 13 C 3.998516 4.420486 3.540788 3.020789 1.461913 14 H 3.992484 4.329540 3.109610 3.924070 1.087732 15 H 4.802173 4.329477 3.923956 3.109628 2.184192 16 C 2.882792 5.730617 3.984204 4.413259 2.502946 17 H 2.274823 5.711378 3.883613 4.518697 3.264922 18 H 3.835550 6.796909 4.998080 5.500416 3.171219 19 C 3.576233 5.730593 4.413225 3.984190 2.919111 20 H 3.436365 5.711355 4.518676 3.883587 3.741899 21 H 4.611673 6.796877 5.500381 4.998055 3.655062 22 H 4.802119 5.369687 4.823579 3.401039 3.442797 23 H 2.918116 5.369793 3.401123 4.823691 2.127226 11 12 13 14 15 11 C 0.000000 12 C 2.839980 0.000000 13 C 2.439941 1.342204 0.000000 14 H 2.127925 3.390777 2.184192 0.000000 15 H 3.390778 2.127924 1.087732 2.454000 0.000000 16 C 1.500842 2.576056 2.919112 3.500383 4.005054 17 H 2.143533 3.329732 3.741891 4.182224 4.806350 18 H 2.121465 3.304094 3.655073 4.082639 4.712994 19 C 2.576056 1.500842 2.502945 4.005053 3.500383 20 H 3.329740 2.143534 3.264928 4.806360 4.182230 21 H 3.304085 2.121464 3.171211 4.712983 4.082632 22 H 3.926868 1.088597 2.127226 4.301443 2.490356 23 H 1.088597 3.926868 3.442797 2.490356 4.301444 16 17 18 19 20 16 C 0.000000 17 H 1.108473 0.000000 18 H 1.112230 1.764226 0.000000 19 C 1.543510 2.181122 2.173551 0.000000 20 H 2.181122 2.286075 2.877051 1.108473 0.000000 21 H 2.173551 2.877060 2.259311 1.112230 1.764226 22 H 3.542864 4.204049 4.210184 2.194340 2.493037 23 H 2.194339 2.493041 2.530004 3.542864 4.204059 21 22 23 21 H 0.000000 22 H 2.530009 0.000000 23 H 4.210174 5.012446 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194009 0.9550607 0.8999380 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1760490030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498328036132E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 -0.000587600 0.000000035 0.000441645 2 6 -0.003535968 0.000003245 -0.002478500 3 6 -0.003535970 -0.000003304 -0.002478495 4 1 0.000153527 -0.000000003 -0.000026969 5 1 -0.000343254 0.000000661 -0.000252628 6 1 -0.000343252 -0.000000668 -0.000252625 7 1 -0.000080508 0.000000011 0.000243892 8 8 -0.002579314 -0.000016926 -0.001316325 9 8 -0.002579208 0.000016931 -0.001316236 10 6 0.001274871 0.000021906 0.000562161 11 6 0.003243353 0.000097817 0.002056943 12 6 0.003243517 -0.000097783 0.002057070 13 6 0.001274957 -0.000021925 0.000562206 14 1 0.000083373 -0.000001297 0.000030464 15 1 0.000083384 0.000001294 0.000030470 16 6 0.001592891 0.000006713 0.000771428 17 1 -0.000065533 -0.000020860 0.000135288 18 1 0.000134086 0.000005846 -0.000140971 19 6 0.001592986 -0.000006715 0.000771471 20 1 -0.000065522 0.000020878 0.000135288 21 1 0.000134101 -0.000005865 -0.000140967 22 1 0.000452555 0.000004657 0.000302705 23 1 0.000452528 -0.000004649 0.000302688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535970 RMS 0.001176201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003870994 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.41451 # 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 -2.405133 0.000060 0.348380 2 6 0 -0.880955 -0.672813 -1.220796 3 6 0 -0.880917 0.672682 -1.220867 4 1 0 -2.160129 0.000110 1.417755 5 1 0 -0.374180 -1.450967 -1.746752 6 1 0 -0.374096 1.450752 -1.746904 7 1 0 -3.471732 0.000078 0.089160 8 8 0 -1.785038 1.167101 -0.266799 9 8 0 -1.785105 -1.167080 -0.266677 10 6 0 0.674968 0.731095 1.456107 11 6 0 1.327439 1.420317 0.507248 12 6 0 1.327319 -1.420287 0.507458 13 6 0 0.674906 -0.730870 1.456215 14 1 0 0.090283 1.227152 2.227632 15 1 0 0.090179 -1.226763 2.227813 16 6 0 2.183491 0.771629 -0.540872 17 1 0 1.884916 1.142201 -1.542158 18 1 0 3.226181 1.130040 -0.395804 19 6 0 2.183432 -0.771826 -0.540753 20 1 0 1.884842 -1.142529 -1.541986 21 1 0 3.226093 -1.130294 -0.395616 22 1 0 1.287668 -2.507110 0.459254 23 1 0 1.287883 2.507137 0.458886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288709 0.000000 3 C 2.288709 1.345495 0.000000 4 H 1.097083 3.008499 3.008498 0.000000 5 H 3.258808 1.067227 2.245712 3.912715 0.000000 6 H 3.258808 2.245712 1.067227 3.912715 2.901719 7 H 1.097646 2.980082 2.980082 1.866940 3.882130 8 O 1.457719 2.261141 1.404325 2.083335 3.321906 9 O 1.457719 1.404326 2.261141 2.083335 2.064443 10 C 3.353877 3.399657 3.096834 2.928068 4.015023 11 C 3.996806 3.499190 2.902098 3.874163 4.027443 12 C 3.996734 2.902077 3.499133 3.874075 2.824447 13 C 3.353833 3.096847 3.399604 2.928008 3.446465 14 H 3.356254 4.055222 3.625302 2.688101 4.814954 15 H 3.356180 3.625309 4.055159 2.687991 4.007875 16 C 4.737252 3.455364 3.140506 4.826852 3.596632 17 H 4.825261 3.323792 2.823740 5.140803 3.445271 18 H 5.791577 4.560642 4.214043 5.794659 4.631334 19 C 4.737224 3.140498 3.455342 4.826817 2.908100 20 H 4.825233 2.823726 3.323782 5.140766 2.289157 21 H 5.791540 4.214031 4.560624 5.794611 3.858803 22 H 4.464860 3.300022 4.199601 4.369460 2.956965 23 H 4.464976 4.199675 3.300074 4.369600 4.826373 6 7 8 9 10 6 H 0.000000 7 H 3.882130 0.000000 8 O 2.064443 2.081726 0.000000 9 O 3.321906 2.081726 2.334180 0.000000 10 C 3.446407 4.426968 3.034821 3.552888 0.000000 11 C 2.824420 5.022342 3.217263 4.120863 1.342042 12 C 4.027384 5.022279 4.120778 3.217232 2.440070 13 C 4.014953 4.426932 3.552801 3.034846 1.461965 14 H 4.007815 4.332058 3.121318 3.933320 1.087741 15 H 4.814874 4.331995 3.933206 3.121335 2.184198 16 C 2.908088 5.742280 3.997592 4.425329 2.503041 17 H 2.289162 5.714834 3.885322 4.519811 3.259230 18 H 3.858799 6.809849 5.013017 5.514202 3.177644 19 C 3.596610 5.742256 4.425296 3.997578 2.919193 20 H 3.445272 5.714811 4.519790 3.885296 3.736686 21 H 4.631322 6.809817 5.514168 5.012992 3.660859 22 H 4.826310 5.392109 4.844430 3.429955 3.443122 23 H 2.956964 5.392214 3.430038 4.844540 2.127073 11 12 13 14 15 11 C 0.000000 12 C 2.840603 0.000000 13 C 2.440070 1.342042 0.000000 14 H 2.127813 3.390898 2.184197 0.000000 15 H 3.390898 2.127813 1.087741 2.453915 0.000000 16 C 1.500726 2.576145 2.919194 3.500520 4.005140 17 H 2.142008 3.328391 3.736678 4.176033 4.800600 18 H 2.122496 3.305409 3.660870 4.089708 4.719364 19 C 2.576145 1.500726 2.503041 4.005140 3.500520 20 H 3.328399 2.142009 3.259236 4.800609 4.176038 21 H 3.305400 2.122495 3.177637 4.719353 4.089700 22 H 3.927922 1.088615 2.127073 4.301814 2.490195 23 H 1.088615 3.927922 3.443123 2.490195 4.301815 16 17 18 19 20 16 C 0.000000 17 H 1.108623 0.000000 18 H 1.112073 1.764446 0.000000 19 C 1.543455 2.180693 2.173805 0.000000 20 H 2.180692 2.284729 2.877063 1.108622 0.000000 21 H 2.173805 2.877073 2.260334 1.112073 1.764446 22 H 3.543005 4.204739 4.209254 2.193997 2.494727 23 H 2.193997 2.494731 2.526637 3.543005 4.204749 21 22 23 21 H 0.000000 22 H 2.526642 0.000000 23 H 4.209245 5.014248 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148593 0.9471874 0.8939561 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6570782776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505521337907E-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=3.90D-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 -0.000541146 0.000000032 0.000395381 2 6 -0.003164209 0.000002280 -0.002166084 3 6 -0.003164213 -0.000002329 -0.002166083 4 1 0.000147205 -0.000000004 -0.000033802 5 1 -0.000310530 0.000001000 -0.000224530 6 1 -0.000310529 -0.000001006 -0.000224528 7 1 -0.000069149 0.000000011 0.000231705 8 8 -0.002459955 -0.000014608 -0.001272342 9 8 -0.002459860 0.000014612 -0.001272262 10 6 0.001285698 0.000015723 0.000578613 11 6 0.002824261 0.000065955 0.001756013 12 6 0.002824415 -0.000065929 0.001756126 13 6 0.001285772 -0.000015742 0.000578653 14 1 0.000091635 -0.000001169 0.000037199 15 1 0.000091645 0.000001166 0.000037205 16 6 0.001495611 0.000005699 0.000727339 17 1 -0.000035082 -0.000017043 0.000119873 18 1 0.000123748 0.000004974 -0.000104187 19 6 0.001495696 -0.000005697 0.000727379 20 1 -0.000035073 0.000017057 0.000119874 21 1 0.000123760 -0.000004989 -0.000104182 22 1 0.000380162 0.000006773 0.000251328 23 1 0.000380138 -0.000006766 0.000251312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164213 RMS 0.001061380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003795608 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.67235 # 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 -2.407501 0.000061 0.350071 2 6 0 -0.894554 -0.672797 -1.230060 3 6 0 -0.894516 0.672666 -1.230131 4 1 0 -2.152136 0.000110 1.417088 5 1 0 -0.389936 -1.450907 -1.758108 6 1 0 -0.389852 1.450692 -1.758260 7 1 0 -3.476497 0.000078 0.101075 8 8 0 -1.793206 1.167092 -0.271049 9 8 0 -1.793273 -1.167071 -0.270926 10 6 0 0.680772 0.731112 1.458818 11 6 0 1.339440 1.420545 0.514599 12 6 0 1.339321 -1.420515 0.514809 13 6 0 0.680709 -0.730887 1.458926 14 1 0 0.095378 1.227106 2.229855 15 1 0 0.095274 -1.226717 2.230037 16 6 0 2.190044 0.771604 -0.537639 17 1 0 1.883462 1.141590 -1.536868 18 1 0 3.233481 1.130513 -0.400470 19 6 0 2.189985 -0.771801 -0.537520 20 1 0 1.883388 -1.141917 -1.536695 21 1 0 3.233393 -1.130768 -0.400282 22 1 0 1.306480 -2.507787 0.471517 23 1 0 1.306694 2.507814 0.471148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288790 0.000000 3 C 2.288790 1.345463 0.000000 4 H 1.097149 3.006943 3.006943 0.000000 5 H 3.258880 1.067207 2.245646 3.910584 0.000000 6 H 3.258880 2.245646 1.067207 3.910584 2.901599 7 H 1.097611 2.981797 2.981797 1.867035 3.884428 8 O 1.457776 2.261077 1.404258 2.083383 3.321812 9 O 1.457776 1.404258 2.261077 2.083383 2.064371 10 C 3.361723 3.417993 3.116952 2.925999 4.031903 11 C 4.010538 3.523726 2.931546 3.875981 4.049837 12 C 4.010467 2.931526 3.523670 3.875893 2.856117 13 C 3.361679 3.116966 3.417941 2.925939 3.466125 14 H 3.362087 4.069473 3.641263 2.686527 4.828161 15 H 3.362014 3.641271 4.069410 2.686418 4.023803 16 C 4.745601 3.475699 3.162885 4.823970 3.617375 17 H 4.824520 3.332192 2.833926 5.129803 3.455188 18 H 5.801888 4.580482 4.235365 5.795360 4.651458 19 C 4.745574 3.162878 3.475679 4.823935 2.933771 20 H 4.824492 2.833912 3.332182 5.129767 2.304885 21 H 5.801852 4.235353 4.580464 5.795312 3.882614 22 H 4.483046 3.332732 4.225549 4.375577 2.994336 23 H 4.483160 4.225622 3.332782 4.375715 4.849702 6 7 8 9 10 6 H 0.000000 7 H 3.884428 0.000000 8 O 2.064371 2.081794 0.000000 9 O 3.321812 2.081794 2.334163 0.000000 10 C 3.466067 4.434045 3.050095 3.565952 0.000000 11 C 2.856090 5.038053 3.239591 4.138442 1.341906 12 C 4.049779 5.037992 4.138358 3.239561 2.440152 13 C 4.031833 4.434009 3.565865 3.050121 1.461999 14 H 4.023742 4.335388 3.134465 3.943729 1.087747 15 H 4.828082 4.335326 3.943616 3.134483 2.184189 16 C 2.933759 5.754381 4.011703 4.438064 2.503075 17 H 2.304890 5.719708 3.888552 4.522267 3.254088 18 H 3.882609 6.822993 5.028485 5.528465 3.183205 19 C 3.617353 5.754357 4.438032 4.011690 2.919219 20 H 3.455189 5.719686 4.522248 3.888526 3.731973 21 H 4.651446 6.822961 5.528432 5.028461 3.665887 22 H 4.849639 5.413269 4.864585 3.457919 3.443362 23 H 2.994333 5.413373 3.458000 4.864694 2.126955 11 12 13 14 15 11 C 0.000000 12 C 2.841060 0.000000 13 C 2.440152 1.341906 0.000000 14 H 2.127725 3.390969 2.184189 0.000000 15 H 3.390969 2.127725 1.087747 2.453823 0.000000 16 C 1.500619 2.576192 2.919220 3.500591 4.005169 17 H 2.140629 3.327138 3.731965 4.170463 4.795421 18 H 2.123408 3.306557 3.665897 4.095807 4.724874 19 C 2.576192 1.500619 2.503075 4.005168 3.500590 20 H 3.327146 2.140630 3.254094 4.795430 4.170469 21 H 3.306549 2.123407 3.183198 4.724863 4.095799 22 H 3.928707 1.088629 2.126956 4.302086 2.490091 23 H 1.088629 3.928707 3.443362 2.490091 4.302087 16 17 18 19 20 16 C 0.000000 17 H 1.108756 0.000000 18 H 1.111931 1.764674 0.000000 19 C 1.543405 2.180302 2.174043 0.000000 20 H 2.180302 2.283507 2.877099 1.108756 0.000000 21 H 2.174043 2.877108 2.261281 1.111931 1.764674 22 H 3.543090 4.205290 4.208434 2.193715 2.496265 23 H 2.193714 2.496269 2.523724 3.543090 4.205300 21 22 23 21 H 0.000000 22 H 2.523729 0.000000 23 H 4.208425 5.015601 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104610 0.9392310 0.8878581 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1336359003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511971307296E-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=3.94D-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 -0.000502533 0.000000029 0.000346686 2 6 -0.002832435 0.000001686 -0.001896221 3 6 -0.002832443 -0.000001725 -0.001896224 4 1 0.000138013 -0.000000004 -0.000039993 5 1 -0.000279892 0.000001231 -0.000198785 6 1 -0.000279893 -0.000001236 -0.000198785 7 1 -0.000058359 0.000000010 0.000216983 8 8 -0.002328479 -0.000013470 -0.001213210 9 8 -0.002328394 0.000013474 -0.001213139 10 6 0.001278878 0.000010700 0.000588695 11 6 0.002455825 0.000043893 0.001494784 12 6 0.002455965 -0.000043873 0.001494883 13 6 0.001278947 -0.000010719 0.000588734 14 1 0.000097013 -0.000001081 0.000042412 15 1 0.000097022 0.000001079 0.000042417 16 6 0.001398670 0.000004565 0.000682025 17 1 -0.000010582 -0.000013707 0.000105227 18 1 0.000114671 0.000004222 -0.000073763 19 6 0.001398748 -0.000004561 0.000682063 20 1 -0.000010574 0.000013717 0.000105229 21 1 0.000114681 -0.000004233 -0.000073759 22 1 0.000317588 0.000006997 0.000206877 23 1 0.000317565 -0.000006991 0.000206863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832443 RMS 0.000958689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003775616 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.93019 # 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 -2.409960 0.000061 0.351701 2 6 0 -0.908113 -0.672785 -1.239100 3 6 0 -0.908075 0.672653 -1.239171 4 1 0 -2.143820 0.000109 1.416159 5 1 0 -0.405724 -1.450844 -1.769311 6 1 0 -0.405641 1.450629 -1.769462 7 1 0 -3.481340 0.000079 0.113376 8 8 0 -1.801777 1.167087 -0.275540 9 8 0 -1.801844 -1.167066 -0.275417 10 6 0 0.687169 0.731123 1.461850 11 6 0 1.351054 1.420709 0.521568 12 6 0 1.350935 -1.420679 0.521779 13 6 0 0.687107 -0.730897 1.461959 14 1 0 0.101311 1.227054 2.232581 15 1 0 0.101207 -1.226666 2.232762 16 6 0 2.196859 0.771582 -0.534276 17 1 0 1.883193 1.141039 -1.531633 18 1 0 3.240895 1.130943 -0.404048 19 6 0 2.196800 -0.771779 -0.534157 20 1 0 1.883119 -1.141367 -1.531460 21 1 0 3.240808 -1.131199 -0.403860 22 1 0 1.323958 -2.508285 0.482733 23 1 0 1.324171 2.508312 0.482363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288867 0.000000 3 C 2.288867 1.345438 0.000000 4 H 1.097224 3.005023 3.005023 0.000000 5 H 3.258953 1.067190 2.245584 3.908128 0.000000 6 H 3.258953 2.245584 1.067190 3.908127 2.901473 7 H 1.097568 2.983863 2.983863 1.867137 3.887043 8 O 1.457830 2.261020 1.404192 2.083429 3.321728 9 O 1.457830 1.404192 2.261021 2.083429 2.064315 10 C 3.370325 3.436716 3.137473 2.924204 4.049172 11 C 4.023969 3.547747 2.960313 3.877183 4.071881 12 C 4.023899 2.960294 3.547691 3.877096 2.887188 13 C 3.370282 3.137487 3.436664 2.924144 3.486217 14 H 3.368932 4.084225 3.657770 2.685619 4.841834 15 H 3.368859 3.657778 4.084163 2.685511 4.040275 16 C 4.754259 3.496258 3.185479 4.820878 3.638396 17 H 4.824929 3.341695 2.845364 5.119378 3.466049 18 H 5.812247 4.600545 4.256925 5.795438 4.671980 19 C 4.754232 3.185472 3.496238 4.820843 2.959707 20 H 4.824902 2.845351 3.341686 5.119342 2.321886 21 H 5.812211 4.256913 4.600528 5.795390 3.906894 22 H 4.500124 3.363913 4.250329 4.380504 3.030129 23 H 4.500237 4.250401 3.363962 4.380642 4.872113 6 7 8 9 10 6 H 0.000000 7 H 3.887043 0.000000 8 O 2.064315 2.081849 0.000000 9 O 3.321729 2.081849 2.334153 0.000000 10 C 3.486159 4.441765 3.066503 3.580001 0.000000 11 C 2.887160 5.053400 3.261909 4.156024 1.341791 12 C 4.071824 5.053339 4.155941 3.261879 2.440199 13 C 4.049103 4.441729 3.579915 3.066528 1.462020 14 H 4.040215 4.339572 3.148969 3.955232 1.087752 15 H 4.841756 4.339510 3.955121 3.148987 2.184169 16 C 2.959695 5.766855 4.026469 4.451403 2.503062 17 H 2.321889 5.725912 3.893257 4.526028 3.249530 18 H 3.906888 6.836302 5.044438 5.543158 3.187938 19 C 3.638375 5.766831 4.451371 4.026457 2.919203 20 H 3.466051 5.725890 4.526009 3.893232 3.727790 21 H 4.671969 6.836271 5.543126 5.044414 3.670175 22 H 4.872052 5.433158 4.884010 3.484867 3.443535 23 H 3.030125 5.433261 3.484946 4.884118 2.126868 11 12 13 14 15 11 C 0.000000 12 C 2.841388 0.000000 13 C 2.440199 1.341791 0.000000 14 H 2.127658 3.391002 2.184168 0.000000 15 H 3.391002 2.127657 1.087752 2.453720 0.000000 16 C 1.500519 2.576208 2.919203 3.500611 4.005153 17 H 2.139397 3.325988 3.727782 4.165550 4.790842 18 H 2.124200 3.307548 3.670185 4.100980 4.729559 19 C 2.576207 1.500519 2.503062 4.005153 3.500610 20 H 3.325996 2.139398 3.249536 4.790852 4.165556 21 H 3.307540 2.124199 3.187931 4.729548 4.100973 22 H 3.929280 1.088642 2.126869 4.302278 2.490034 23 H 1.088642 3.929280 3.443535 2.490034 4.302278 16 17 18 19 20 16 C 0.000000 17 H 1.108875 0.000000 18 H 1.111805 1.764909 0.000000 19 C 1.543361 2.179950 2.174262 0.000000 20 H 2.179950 2.282406 2.877152 1.108875 0.000000 21 H 2.174262 2.877161 2.262143 1.111805 1.764909 22 H 3.543133 4.205708 4.207732 2.193484 2.497619 23 H 2.193484 2.497623 2.521250 3.543133 4.205718 21 22 23 21 H 0.000000 22 H 2.521254 0.000000 23 H 4.207723 5.016598 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8061961 0.9312156 0.8816626 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6066447997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517762829830E-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=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-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 -0.000471037 0.000000027 0.000296562 2 6 -0.002536539 0.000001319 -0.001663086 3 6 -0.002536549 -0.000001351 -0.001663094 4 1 0.000126522 -0.000000004 -0.000045218 5 1 -0.000251590 0.000001375 -0.000175548 6 1 -0.000251591 -0.000001379 -0.000175548 7 1 -0.000048500 0.000000009 0.000200196 8 8 -0.002187350 -0.000013169 -0.001142390 9 8 -0.002187273 0.000013170 -0.001142328 10 6 0.001255568 0.000006745 0.000591080 11 6 0.002135128 0.000028934 0.001270941 12 6 0.002135258 -0.000028920 0.001271028 13 6 0.001255629 -0.000006764 0.000591116 14 1 0.000099768 -0.000001012 0.000046067 15 1 0.000099777 0.000001011 0.000046072 16 6 0.001302168 0.000003439 0.000635507 17 1 0.000008338 -0.000010877 0.000091714 18 1 0.000106404 0.000003564 -0.000049368 19 6 0.001302237 -0.000003436 0.000635544 20 1 0.000008346 0.000010884 0.000091716 21 1 0.000106414 -0.000003571 -0.000049364 22 1 0.000264447 0.000006155 0.000169207 23 1 0.000264426 -0.000006150 0.000169194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536549 RMS 0.000866488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003861554 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.18804 # 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 -2.412535 0.000061 0.353229 2 6 0 -0.921622 -0.672775 -1.247928 3 6 0 -0.921584 0.672644 -1.247999 4 1 0 -2.135360 0.000109 1.414950 5 1 0 -0.421493 -1.450778 -1.780327 6 1 0 -0.421409 1.450562 -1.780479 7 1 0 -3.486244 0.000080 0.125875 8 8 0 -1.810693 1.167083 -0.280223 9 8 0 -1.810760 -1.167063 -0.280101 10 6 0 0.694123 0.731128 1.465196 11 6 0 1.362285 1.420824 0.528166 12 6 0 1.362167 -1.420793 0.528378 13 6 0 0.694061 -0.730903 1.465304 14 1 0 0.108028 1.226997 2.235791 15 1 0 0.107925 -1.226609 2.235973 16 6 0 2.203903 0.771563 -0.530806 17 1 0 1.884035 1.140548 -1.526483 18 1 0 3.248417 1.131331 -0.406609 19 6 0 2.203845 -0.771760 -0.530686 20 1 0 1.883962 -1.140875 -1.526310 21 1 0 3.248330 -1.131587 -0.406420 22 1 0 1.340144 -2.508646 0.492931 23 1 0 1.340356 2.508673 0.492560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288937 0.000000 3 C 2.288937 1.345419 0.000000 4 H 1.097305 3.002808 3.002808 0.000000 5 H 3.259025 1.067176 2.245525 3.905408 0.000000 6 H 3.259025 2.245525 1.067176 3.905407 2.901340 7 H 1.097516 2.986194 2.986194 1.867245 3.889896 8 O 1.457881 2.260969 1.404128 2.083471 3.321654 9 O 1.457881 1.404128 2.260969 2.083471 2.064276 10 C 3.379682 3.455809 3.158378 2.922821 4.066783 11 C 4.037132 3.571260 2.988410 3.877930 4.093544 12 C 4.037063 2.988392 3.571206 3.877843 2.917612 13 C 3.379639 3.158392 3.455758 2.922762 3.506680 14 H 3.376781 4.099465 3.674807 2.685484 4.855932 15 H 3.376709 3.674815 4.099404 2.685376 4.057240 16 C 4.763216 3.516999 3.208242 4.817708 3.659618 17 H 4.826442 3.352230 2.857968 5.109615 3.477767 18 H 5.822671 4.620805 4.278695 5.795066 4.692827 19 C 4.763189 3.208235 3.516979 4.817674 2.985810 20 H 4.826415 2.857956 3.352222 5.109580 2.340018 21 H 5.822636 4.278685 4.620788 5.795019 3.931552 22 H 4.516163 3.393611 4.273974 4.384416 3.064335 23 H 4.516275 4.274044 3.393659 4.384552 4.893606 6 7 8 9 10 6 H 0.000000 7 H 3.889896 0.000000 8 O 2.064276 2.081895 0.000000 9 O 3.321654 2.081894 2.334146 0.000000 10 C 3.506622 4.450132 3.083934 3.594944 0.000000 11 C 2.917583 5.068391 3.284154 4.173567 1.341695 12 C 4.093488 5.068331 4.173486 3.284125 2.440220 13 C 4.066715 4.450097 3.594859 3.083959 1.462031 14 H 4.057180 4.344636 3.164713 3.967742 1.087755 15 H 4.855855 4.344575 3.967632 3.164731 2.184138 16 C 2.985797 5.779636 4.041808 4.465270 2.503017 17 H 2.340021 5.733311 3.899344 4.531009 3.245560 18 H 3.931546 6.849739 5.060814 5.558227 3.191901 19 C 3.659597 5.779612 4.465239 4.041795 2.919157 20 H 3.477770 5.733289 4.530991 3.899319 3.724140 21 H 4.692816 6.849708 5.558195 5.060791 3.673776 22 H 4.893546 5.451831 4.902706 3.510786 3.443658 23 H 3.064330 5.451932 3.510864 4.902812 2.126806 11 12 13 14 15 11 C 0.000000 12 C 2.841617 0.000000 13 C 2.440221 1.341695 0.000000 14 H 2.127607 3.391006 2.184138 0.000000 15 H 3.391006 2.127607 1.087755 2.453606 0.000000 16 C 1.500427 2.576201 2.919157 3.500596 4.005107 17 H 2.138308 3.324946 3.724131 4.161296 4.786865 18 H 2.124877 3.308395 3.673786 4.105298 4.733477 19 C 2.576201 1.500427 2.503017 4.005106 3.500596 20 H 3.324954 2.138309 3.245566 4.786874 4.161301 21 H 3.308386 2.124876 3.191894 4.733466 4.105291 22 H 3.929690 1.088653 2.126806 4.302407 2.490016 23 H 1.088653 3.929690 3.443658 2.490016 4.302407 16 17 18 19 20 16 C 0.000000 17 H 1.108981 0.000000 18 H 1.111696 1.765146 0.000000 19 C 1.543322 2.179635 2.174461 0.000000 20 H 2.179635 2.281423 2.877219 1.108981 0.000000 21 H 2.174461 2.877228 2.262918 1.111696 1.765146 22 H 3.543146 4.206004 4.207150 2.193296 2.498774 23 H 2.193296 2.498778 2.519181 3.543146 4.206013 21 22 23 21 H 0.000000 22 H 2.519186 0.000000 23 H 4.207140 5.017320 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020560 0.9231650 0.8753885 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0770950614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522969478523E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-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 -0.000445637 0.000000025 0.000246270 2 6 -0.002272530 0.000001083 -0.001461424 3 6 -0.002272540 -0.000001109 -0.001461432 4 1 0.000113372 -0.000000004 -0.000049210 5 1 -0.000225729 0.000001451 -0.000154805 6 1 -0.000225730 -0.000001455 -0.000154805 7 1 -0.000039865 0.000000009 0.000181918 8 8 -0.002039352 -0.000013332 -0.001063324 9 8 -0.002039282 0.000013333 -0.001063269 10 6 0.001217577 0.000003780 0.000585148 11 6 0.001858460 0.000018995 0.001081472 12 6 0.001858577 -0.000018986 0.001081552 13 6 0.001217635 -0.000003796 0.000585180 14 1 0.000100206 -0.000000949 0.000048205 15 1 0.000100214 0.000000947 0.000048209 16 6 0.001206401 0.000002445 0.000588138 17 1 0.000022202 -0.000008525 0.000079569 18 1 0.000098611 0.000003001 -0.000030490 19 6 0.001206465 -0.000002441 0.000588171 20 1 0.000022208 0.000008529 0.000079571 21 1 0.000098619 -0.000003006 -0.000030487 22 1 0.000220068 0.000004875 0.000137927 23 1 0.000220049 -0.000004871 0.000137916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272540 RMS 0.000783290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004064603 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.44589 # 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 -2.415254 0.000061 0.354613 2 6 0 -0.935074 -0.672768 -1.256558 3 6 0 -0.935036 0.672637 -1.256629 4 1 0 -2.126940 0.000109 1.413453 5 1 0 -0.437206 -1.450709 -1.791141 6 1 0 -0.437123 1.450493 -1.791293 7 1 0 -3.491198 0.000080 0.138374 8 8 0 -1.819892 1.167079 -0.285050 9 8 0 -1.819958 -1.167058 -0.284927 10 6 0 0.701583 0.731129 1.468835 11 6 0 1.373156 1.420902 0.534420 12 6 0 1.373039 -1.420872 0.534632 13 6 0 0.701522 -0.730904 1.468944 14 1 0 0.115461 1.226935 2.239454 15 1 0 0.115358 -1.226547 2.239636 16 6 0 2.211141 0.771546 -0.527252 17 1 0 1.885877 1.140111 -1.521439 18 1 0 3.256036 1.131676 -0.408257 19 6 0 2.211084 -0.771742 -0.527132 20 1 0 1.885804 -1.140438 -1.521265 21 1 0 3.255950 -1.131933 -0.408068 22 1 0 1.355132 -2.508905 0.502180 23 1 0 1.355342 2.508932 0.501808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288997 0.000000 3 C 2.288997 1.345405 0.000000 4 H 1.097390 3.000378 3.000377 0.000000 5 H 3.259090 1.067166 2.245470 3.902498 0.000000 6 H 3.259090 2.245470 1.067166 3.902498 2.901203 7 H 1.097458 2.988700 2.988700 1.867358 3.892901 8 O 1.457929 2.260922 1.404069 2.083509 3.321588 9 O 1.457929 1.404069 2.260923 2.083509 2.064254 10 C 3.389783 3.475248 3.179639 2.921986 4.084692 11 C 4.050083 3.594300 3.015877 3.878405 4.114827 12 C 4.050015 3.015859 3.594246 3.878319 2.947388 13 C 3.389740 3.179653 3.475198 2.921927 3.527460 14 H 3.385611 4.115167 3.692341 2.686213 4.870412 15 H 3.385539 3.692351 4.115106 2.686106 4.074646 16 C 4.772464 3.537881 3.231131 4.814602 3.680975 17 H 4.828977 3.363698 2.871621 5.100578 3.490245 18 H 5.833185 4.641233 4.300644 5.794437 4.713928 19 C 4.772437 3.231125 3.537862 4.814568 3.012002 20 H 4.828950 2.871609 3.363691 5.100542 2.359127 21 H 5.833151 4.300634 4.641217 5.794390 3.956502 22 H 4.531280 3.421930 4.296567 4.387527 3.097027 23 H 4.531390 4.296636 3.421975 4.387662 4.914225 6 7 8 9 10 6 H 0.000000 7 H 3.892902 0.000000 8 O 2.064253 2.081931 0.000000 9 O 3.321588 2.081931 2.334138 0.000000 10 C 3.527403 4.459145 3.102258 3.610675 0.000000 11 C 2.947360 5.083063 3.306284 4.191044 1.341614 12 C 4.114772 5.083003 4.190964 3.306256 2.440225 13 C 4.084624 4.459109 3.610591 3.102283 1.462033 14 H 4.074585 4.350597 3.181555 3.981149 1.087757 15 H 4.870335 4.350536 3.981040 3.181573 2.184099 16 C 3.011988 5.792658 4.057627 4.479584 2.502951 17 H 2.359129 5.741740 3.906675 4.537093 3.242153 18 H 3.956495 6.863270 5.077546 5.573608 3.195175 19 C 3.680956 5.792635 4.479553 4.057615 2.919092 20 H 3.490248 5.741719 4.537075 3.906650 3.721001 21 H 4.713918 6.863239 5.573577 5.077523 3.676759 22 H 4.914166 5.469394 4.920708 3.535716 3.443743 23 H 3.097021 5.469495 3.535792 4.920812 2.126764 11 12 13 14 15 11 C 0.000000 12 C 2.841774 0.000000 13 C 2.440225 1.341614 0.000000 14 H 2.127571 3.390988 2.184099 0.000000 15 H 3.390988 2.127571 1.087757 2.453482 0.000000 16 C 1.500344 2.576181 2.919093 3.500560 4.005040 17 H 2.137354 3.324013 3.720992 4.157670 4.783460 18 H 2.125448 3.309111 3.676769 4.108851 4.736708 19 C 2.576181 1.500344 2.502951 4.005040 3.500559 20 H 3.324021 2.137355 3.242159 4.783470 4.157676 21 H 3.309103 2.125447 3.195168 4.736698 4.108844 22 H 3.929980 1.088664 2.126764 4.302488 2.490027 23 H 1.088664 3.929980 3.443743 2.490027 4.302488 16 17 18 19 20 16 C 0.000000 17 H 1.109074 0.000000 18 H 1.111602 1.765384 0.000000 19 C 1.543288 2.179355 2.174640 0.000000 20 H 2.179355 2.280550 2.877295 1.109074 0.000000 21 H 2.174640 2.877304 2.263609 1.111602 1.765384 22 H 3.543139 4.206191 4.206680 2.193141 2.499729 23 H 2.193141 2.499733 2.517477 3.543139 4.206200 21 22 23 21 H 0.000000 22 H 2.517481 0.000000 23 H 4.206671 5.017837 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980339 0.9151012 0.8690539 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5459350462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527654132132E-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=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425127 0.000000020 0.000197170 2 6 -0.002036671 0.000000911 -0.001286551 3 6 -0.002036683 -0.000000932 -0.001286559 4 1 0.000099234 -0.000000004 -0.000051804 5 1 -0.000202289 0.000001472 -0.000136431 6 1 -0.000202290 -0.000001475 -0.000136432 7 1 -0.000032625 0.000000008 0.000162771 8 8 -0.001887367 -0.000013642 -0.000979279 9 8 -0.001887305 0.000013645 -0.000979228 10 6 0.001167186 0.000001683 0.000571045 11 6 0.001621421 0.000012512 0.000922783 12 6 0.001621530 -0.000012506 0.000922854 13 6 0.001167237 -0.000001697 0.000571075 14 1 0.000098664 -0.000000889 0.000048940 15 1 0.000098671 0.000000888 0.000048943 16 6 0.001111890 0.000001647 0.000540466 17 1 0.000031646 -0.000006620 0.000068900 18 1 0.000091082 0.000002508 -0.000016474 19 6 0.001111948 -0.000001643 0.000540497 20 1 0.000031652 0.000006623 0.000068902 21 1 0.000091090 -0.000002511 -0.000016472 22 1 0.000183562 0.000003576 0.000112448 23 1 0.000183545 -0.000003573 0.000112437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036683 RMS 0.000707815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004353414 at pt 36 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.70375 # 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 -2.418147 0.000061 0.355818 2 6 0 -0.948471 -0.672763 -1.265008 3 6 0 -0.948433 0.672632 -1.265079 4 1 0 -2.118742 0.000109 1.411665 5 1 0 -0.452848 -1.450639 -1.801753 6 1 0 -0.452765 1.450423 -1.801905 7 1 0 -3.496200 0.000081 0.150684 8 8 0 -1.829313 1.167073 -0.289972 9 8 0 -1.829379 -1.167052 -0.289849 10 6 0 0.709495 0.731128 1.472742 11 6 0 1.383706 1.420955 0.540367 12 6 0 1.383590 -1.420924 0.540579 13 6 0 0.709434 -0.730903 1.472851 14 1 0 0.123529 1.226869 2.243524 15 1 0 0.123427 -1.226481 2.243706 16 6 0 2.218538 0.771531 -0.523638 17 1 0 1.888584 1.139725 -1.516508 18 1 0 3.263737 1.131982 -0.409123 19 6 0 2.218481 -0.771727 -0.523518 20 1 0 1.888511 -1.140052 -1.516335 21 1 0 3.263651 -1.132239 -0.408934 22 1 0 1.369057 -2.509089 0.510583 23 1 0 1.369266 2.509116 0.510210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289043 0.000000 3 C 2.289043 1.345395 0.000000 4 H 1.097477 2.997811 2.997810 0.000000 5 H 3.259148 1.067159 2.245418 3.899478 0.000000 6 H 3.259148 2.245418 1.067159 3.899477 2.901062 7 H 1.097396 2.991292 2.991292 1.867475 3.895971 8 O 1.457973 2.260879 1.404014 2.083541 3.321529 9 O 1.457974 1.404014 2.260880 2.083541 2.064247 10 C 3.400606 3.495001 3.201220 2.921822 4.102860 11 C 4.062892 3.616916 3.042777 3.878803 4.135759 12 C 4.062824 3.042761 3.616864 3.878718 2.976559 13 C 3.400564 3.201234 3.494952 2.921764 3.548513 14 H 3.395380 4.131292 3.710333 2.687882 4.885235 15 H 3.395309 3.710342 4.131232 2.687775 4.092441 16 C 4.781993 3.558870 3.254108 4.811703 3.702420 17 H 4.832430 3.375981 2.886184 5.092307 3.503378 18 H 5.843816 4.661795 4.322735 5.793746 4.735224 19 C 4.781967 3.254102 3.558852 4.811670 3.038223 20 H 4.832404 2.886173 3.375975 5.092272 2.379052 21 H 5.843782 4.322725 4.661780 5.793699 3.981669 22 H 4.545625 3.449021 4.318226 4.390076 3.128346 23 H 4.545734 4.318294 3.449066 4.390210 4.934058 6 7 8 9 10 6 H 0.000000 7 H 3.895972 0.000000 8 O 2.064247 2.081961 0.000000 9 O 3.321529 2.081961 2.334125 0.000000 10 C 3.548456 4.468796 3.121339 3.627078 0.000000 11 C 2.976530 5.097472 3.328275 4.208439 1.341546 12 C 4.135705 5.097413 4.208359 3.328247 2.440217 13 C 4.102793 4.468761 3.626995 3.121363 1.462031 14 H 4.092381 4.357456 3.199339 3.995333 1.087759 15 H 4.885159 4.357396 3.995224 3.199357 2.184054 16 C 3.038209 5.805866 4.073838 4.494262 2.502874 17 H 2.379054 5.751019 3.915086 4.544136 3.239262 18 H 3.981661 6.876870 5.094565 5.589241 3.197851 19 C 3.702401 5.805843 4.494233 4.073825 2.919018 20 H 3.503382 5.750998 4.544119 3.915062 3.718329 21 H 4.735214 6.876839 5.589211 5.094542 3.679206 22 H 4.934001 5.486000 4.938079 3.559740 3.443803 23 H 3.128338 5.486099 3.559815 4.938182 2.126736 11 12 13 14 15 11 C 0.000000 12 C 2.841878 0.000000 13 C 2.440217 1.341546 0.000000 14 H 2.127548 3.390956 2.184054 0.000000 15 H 3.390956 2.127548 1.087759 2.453349 0.000000 16 C 1.500267 2.576151 2.919018 3.500511 4.004963 17 H 2.136522 3.323184 3.718321 4.154618 4.780577 18 H 2.125924 3.309715 3.679216 4.111745 4.739345 19 C 2.576151 1.500267 2.502874 4.004963 3.500511 20 H 3.323192 2.136523 3.239268 4.780587 4.154624 21 H 3.309707 2.125923 3.197845 4.739334 4.111738 22 H 3.930183 1.088675 2.126736 4.302535 2.490059 23 H 1.088675 3.930183 3.443803 2.490059 4.302535 16 17 18 19 20 16 C 0.000000 17 H 1.109156 0.000000 18 H 1.111521 1.765618 0.000000 19 C 1.543258 2.179108 2.174800 0.000000 20 H 2.179108 2.279778 2.877377 1.109156 0.000000 21 H 2.174800 2.877386 2.264221 1.111521 1.765618 22 H 3.543119 4.206287 4.206312 2.193014 2.500497 23 H 2.193013 2.500502 2.516086 3.543119 4.206296 21 22 23 21 H 0.000000 22 H 2.516091 0.000000 23 H 4.206303 5.018205 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941235 0.9070425 0.8626747 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0139946000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531870187549E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-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 -0.000408190 0.000000019 0.000150553 2 6 -0.001825502 0.000000781 -0.001134405 3 6 -0.001825514 -0.000000798 -0.001134416 4 1 0.000084758 -0.000000004 -0.000052954 5 1 -0.000181167 0.000001459 -0.000120236 6 1 -0.000181169 -0.000001461 -0.000120237 7 1 -0.000026834 0.000000007 0.000143399 8 8 -0.001734260 -0.000013853 -0.000893155 9 8 -0.001734203 0.000013854 -0.000893113 10 6 0.001106924 0.000000320 0.000549587 11 6 0.001419188 0.000008331 0.000790864 12 6 0.001419288 -0.000008327 0.000790929 13 6 0.001106970 -0.000000333 0.000549612 14 1 0.000095499 -0.000000830 0.000048452 15 1 0.000095505 0.000000829 0.000048456 16 6 0.001019323 0.000001068 0.000493165 17 1 0.000037388 -0.000005118 0.000059687 18 1 0.000083723 0.000002079 -0.000006568 19 6 0.001019375 -0.000001066 0.000493192 20 1 0.000037393 0.000005119 0.000059689 21 1 0.000083729 -0.000002080 -0.000006566 22 1 0.000153895 0.000002477 0.000092038 23 1 0.000153879 -0.000002475 0.000092028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825514 RMS 0.000639011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004675168 at pt 36 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.96162 # 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 -2.421244 0.000061 0.356811 2 6 0 -0.961815 -0.672760 -1.273295 3 6 0 -0.961778 0.672628 -1.273366 4 1 0 -2.110937 0.000109 1.409596 5 1 0 -0.468414 -1.450568 -1.812172 6 1 0 -0.468331 1.450352 -1.812324 7 1 0 -3.501259 0.000081 0.162631 8 8 0 -1.838899 1.167064 -0.294946 9 8 0 -1.838965 -1.167043 -0.294822 10 6 0 0.717799 0.731125 1.476884 11 6 0 1.393986 1.420988 0.546051 12 6 0 1.393870 -1.420958 0.546264 13 6 0 0.717739 -0.730900 1.476993 14 1 0 0.132149 1.226798 2.247950 15 1 0 0.132048 -1.226410 2.248133 16 6 0 2.226058 0.771517 -0.519987 17 1 0 1.892009 1.139385 -1.511691 18 1 0 3.271504 1.132252 -0.409348 19 6 0 2.226001 -0.771714 -0.519867 20 1 0 1.891937 -1.139711 -1.511517 21 1 0 3.271419 -1.132509 -0.409159 22 1 0 1.382081 -2.509220 0.518262 23 1 0 1.382289 2.509247 0.517889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289076 0.000000 3 C 2.289076 1.345388 0.000000 4 H 1.097563 2.995185 2.995185 0.000000 5 H 3.259196 1.067155 2.245369 3.896426 0.000000 6 H 3.259196 2.245369 1.067155 3.896425 2.900920 7 H 1.097332 2.993889 2.993889 1.867596 3.899023 8 O 1.458015 2.260840 1.403964 2.083567 3.321476 9 O 1.458015 1.403965 2.260840 2.083567 2.064255 10 C 3.412127 3.515037 3.223085 2.922441 4.121259 11 C 4.075638 3.639176 3.069193 3.879316 4.156391 12 C 4.075571 3.069177 3.639125 3.879232 3.005195 13 C 3.412085 3.223099 3.514988 2.922383 3.569802 14 H 3.406040 4.147800 3.728733 2.690546 4.900363 15 H 3.405970 3.728742 4.147741 2.690441 4.110581 16 C 4.791799 3.579937 3.277141 4.809146 3.723920 17 H 4.836684 3.388955 2.901509 5.084824 3.517064 18 H 5.854591 4.682464 4.344934 5.793184 4.756665 19 C 4.791773 3.277136 3.579919 4.809113 3.064436 20 H 4.836658 2.901499 3.388949 5.084790 2.399642 21 H 5.854557 4.344925 4.682449 5.793138 4.006989 22 H 4.559369 3.475070 4.339097 4.392309 3.158481 23 H 4.559476 4.339163 3.475113 4.392442 4.953223 6 7 8 9 10 6 H 0.000000 7 H 3.899023 0.000000 8 O 2.064255 2.081986 0.000000 9 O 3.321477 2.081986 2.334107 0.000000 10 C 3.569746 4.479078 3.141040 3.644040 0.000000 11 C 3.005166 5.111693 3.350119 4.225748 1.341488 12 C 4.156338 5.111635 4.225670 3.350093 2.440202 13 C 4.121193 4.479043 3.643958 3.141065 1.462024 14 H 4.110520 4.365208 3.217906 4.010169 1.087760 15 H 4.900288 4.365148 4.010062 3.217924 2.184004 16 C 3.064422 5.819213 4.090352 4.509227 2.502793 17 H 2.399643 5.760964 3.924399 4.551983 3.236823 18 H 4.006981 6.890522 5.111802 5.605066 3.200029 19 C 3.723902 5.819190 4.509198 4.090340 2.918940 20 H 3.517069 5.760943 4.551966 3.924375 3.716069 21 H 4.756656 6.890492 5.605037 5.111780 3.681204 22 H 4.953167 5.501825 4.954905 3.582971 3.443844 23 H 3.158472 5.501923 3.583045 4.955006 2.126720 11 12 13 14 15 11 C 0.000000 12 C 2.841946 0.000000 13 C 2.440202 1.341488 0.000000 14 H 2.127534 3.390913 2.184003 0.000000 15 H 3.390913 2.127534 1.087760 2.453209 0.000000 16 C 1.500198 2.576116 2.918941 3.500459 4.004882 17 H 2.135797 3.322450 3.716061 4.152065 4.778151 18 H 2.126319 3.310225 3.681214 4.114089 4.741485 19 C 2.576116 1.500198 2.502793 4.004882 3.500459 20 H 3.322458 2.135798 3.236829 4.778160 4.152071 21 H 3.310216 2.126318 3.200023 4.741474 4.114082 22 H 3.930325 1.088686 2.126720 4.302555 2.490108 23 H 1.088686 3.930324 3.443844 2.490108 4.302556 16 17 18 19 20 16 C 0.000000 17 H 1.109230 0.000000 18 H 1.111453 1.765847 0.000000 19 C 1.543232 2.178891 2.174943 0.000000 20 H 2.178890 2.279096 2.877464 1.109230 0.000000 21 H 2.174944 2.877473 2.264761 1.111453 1.765847 22 H 3.543091 4.206311 4.206031 2.192906 2.501102 23 H 2.192906 2.501106 2.514959 3.543091 4.206320 21 22 23 21 H 0.000000 22 H 2.514963 0.000000 23 H 4.206022 5.018467 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903197 0.8990039 0.8562642 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4819479968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535663111830E-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 -0.000393479 0.000000015 0.000107600 2 6 -0.001635942 0.000000660 -0.001001479 3 6 -0.001635958 -0.000000672 -0.001001490 4 1 0.000070533 -0.000000003 -0.000052732 5 1 -0.000162191 0.000001423 -0.000105985 6 1 -0.000162193 -0.000001425 -0.000105987 7 1 -0.000022414 0.000000006 0.000124395 8 8 -0.001582693 -0.000013813 -0.000807493 9 8 -0.001582643 0.000013817 -0.000807454 10 6 0.001039397 -0.000000486 0.000522053 11 6 0.001246770 0.000005650 0.000681581 12 6 0.001246860 -0.000005648 0.000681638 13 6 0.001039441 0.000000474 0.000522077 14 1 0.000091073 -0.000000771 0.000046963 15 1 0.000091079 0.000000770 0.000046966 16 6 0.000929484 0.000000687 0.000446936 17 1 0.000040165 -0.000003958 0.000051819 18 1 0.000076529 0.000001708 0.000000012 19 6 0.000929530 -0.000000685 0.000446962 20 1 0.000040170 0.000003959 0.000051822 21 1 0.000076535 -0.000001708 0.000000014 22 1 0.000129981 0.000001651 0.000075896 23 1 0.000129966 -0.000001649 0.000075887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635958 RMS 0.000576047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004979955 at pt 36 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.21950 # 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 -2.424572 0.000061 0.357567 2 6 0 -0.975116 -0.672758 -1.281441 3 6 0 -0.975079 0.672626 -1.281512 4 1 0 -2.103672 0.000108 1.407260 5 1 0 -0.483912 -1.450497 -1.822417 6 1 0 -0.483830 1.450281 -1.822569 7 1 0 -3.506387 0.000082 0.174066 8 8 0 -1.848599 1.167052 -0.299934 9 8 0 -1.848664 -1.167031 -0.299810 10 6 0 0.726440 0.731120 1.481229 11 6 0 1.404049 1.421009 0.551521 12 6 0 1.403934 -1.420979 0.551734 13 6 0 0.726380 -0.730895 1.481338 14 1 0 0.141238 1.226725 2.252680 15 1 0 0.141137 -1.226337 2.252863 16 6 0 2.233670 0.771506 -0.516319 17 1 0 1.896005 1.139083 -1.506979 18 1 0 3.279321 1.132492 -0.409074 19 6 0 2.233613 -0.771702 -0.516198 20 1 0 1.895934 -1.139410 -1.506805 21 1 0 3.279237 -1.132749 -0.408885 22 1 0 1.394373 -2.509314 0.525349 23 1 0 1.394580 2.509341 0.524975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289094 0.000000 3 C 2.289094 1.345384 0.000000 4 H 1.097648 2.992573 2.992573 0.000000 5 H 3.259235 1.067153 2.245323 3.893416 0.000000 6 H 3.259235 2.245323 1.067153 3.893416 2.900778 7 H 1.097268 2.996421 2.996421 1.867720 3.901983 8 O 1.458054 2.260803 1.403919 2.083586 3.321429 9 O 1.458054 1.403919 2.260803 2.083586 2.064275 10 C 3.424315 3.535323 3.245200 2.923932 4.139865 11 C 4.088405 3.661153 3.095212 3.880123 4.176785 12 C 4.088339 3.095197 3.661103 3.880040 3.033386 13 C 3.424274 3.245214 3.535275 2.923875 3.591300 14 H 3.417533 4.164647 3.747492 2.694242 4.915765 15 H 3.417464 3.747502 4.164589 2.694138 4.129024 16 C 4.801877 3.601058 3.300207 4.807051 3.745456 17 H 4.841621 3.402496 2.917455 5.078136 3.531209 18 H 5.865538 4.703211 4.367212 5.792925 4.778211 19 C 4.801851 3.300202 3.601041 4.807018 3.090617 20 H 4.841596 2.917444 3.402491 5.078102 2.420755 21 H 5.865505 4.367204 4.703197 5.792879 4.032410 22 H 4.572686 3.500273 4.359334 4.394461 3.187641 23 H 4.572792 4.359398 3.500314 4.394592 4.971851 6 7 8 9 10 6 H 0.000000 7 H 3.901984 0.000000 8 O 2.064275 2.082007 0.000000 9 O 3.321429 2.082007 2.334084 0.000000 10 C 3.591243 4.489979 3.161235 3.661454 0.000000 11 C 3.033356 5.125806 3.371823 4.242979 1.341439 12 C 4.176733 5.125748 4.242902 3.371797 2.440182 13 C 4.139800 4.489944 3.661373 3.161259 1.462015 14 H 4.128964 4.373837 3.237105 4.025542 1.087760 15 H 4.915690 4.373778 4.025436 3.237123 2.183949 16 C 3.090604 5.832664 4.107091 4.524407 2.502713 17 H 2.420755 5.771401 3.934438 4.560479 3.234765 18 H 4.032402 6.904219 5.129198 5.621030 3.201804 19 C 3.745439 5.832642 4.524378 4.107079 2.918863 20 H 3.531215 5.771380 4.560464 3.934414 3.714155 21 H 4.778202 6.904189 5.621002 5.129176 3.682840 22 H 4.971796 5.517057 4.971281 3.605538 3.443872 23 H 3.187631 5.517154 3.605610 4.971380 2.126712 11 12 13 14 15 11 C 0.000000 12 C 2.841988 0.000000 13 C 2.440182 1.341439 0.000000 14 H 2.127529 3.390863 2.183949 0.000000 15 H 3.390863 2.127529 1.087760 2.453062 0.000000 16 C 1.500136 2.576080 2.918864 3.500407 4.004802 17 H 2.135164 3.321799 3.714146 4.149931 4.776106 18 H 2.126648 3.310656 3.682850 4.115991 4.743225 19 C 2.576080 1.500136 2.502713 4.004801 3.500407 20 H 3.321807 2.135165 3.234771 4.776115 4.149936 21 H 3.310648 2.126647 3.201798 4.743214 4.115985 22 H 3.930422 1.088697 2.126712 4.302558 2.490168 23 H 1.088697 3.930422 3.443872 2.490168 4.302558 16 17 18 19 20 16 C 0.000000 17 H 1.109296 0.000000 18 H 1.111395 1.766069 0.000000 19 C 1.543208 2.178699 2.175072 0.000000 20 H 2.178698 2.278493 2.877553 1.109296 0.000000 21 H 2.175072 2.877562 2.265241 1.111395 1.766069 22 H 3.543059 4.206280 4.205821 2.192815 2.501570 23 H 2.192815 2.501574 2.514043 3.543059 4.206289 21 22 23 21 H 0.000000 22 H 2.514048 0.000000 23 H 4.205811 5.018655 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866176 0.8909968 0.8498330 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9503192615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539072050009E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379739 0.000000014 0.000069232 2 6 -0.001465284 0.000000545 -0.000884806 3 6 -0.001465297 -0.000000555 -0.000884817 4 1 0.000057056 -0.000000003 -0.000051302 5 1 -0.000145156 0.000001376 -0.000093436 6 1 -0.000145159 -0.000001377 -0.000093438 7 1 -0.000019194 0.000000005 0.000106284 8 8 -0.001435038 -0.000013462 -0.000724345 9 8 -0.001434991 0.000013465 -0.000724311 10 6 0.000967131 -0.000000892 0.000489976 11 6 0.001099300 0.000003924 0.000590909 12 6 0.001099382 -0.000003924 0.000590959 13 6 0.000967170 0.000000881 0.000490000 14 1 0.000085736 -0.000000711 0.000044709 15 1 0.000085741 0.000000710 0.000044712 16 6 0.000843165 0.000000467 0.000402445 17 1 0.000040692 -0.000003080 0.000045133 18 1 0.000069543 0.000001392 0.000004030 19 6 0.000843207 -0.000000465 0.000402469 20 1 0.000040696 0.000003080 0.000045135 21 1 0.000069548 -0.000001392 0.000004032 22 1 0.000110752 0.000001083 0.000063219 23 1 0.000110739 -0.000001082 0.000063212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465297 RMS 0.000518288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005233320 at pt 36 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.47738 # 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 -2.428152 0.000062 0.358069 2 6 0 -0.988384 -0.672757 -1.289463 3 6 0 -0.988346 0.672625 -1.289534 4 1 0 -2.097066 0.000108 1.404679 5 1 0 -0.499357 -1.450427 -1.832510 6 1 0 -0.499274 1.450210 -1.832662 7 1 0 -3.511600 0.000083 0.184868 8 8 0 -1.858368 1.167038 -0.304907 9 8 0 -1.858433 -1.167017 -0.304783 10 6 0 0.735364 0.731115 1.485744 11 6 0 1.413951 1.421022 0.556823 12 6 0 1.413837 -1.420991 0.557036 13 6 0 0.735304 -0.730890 1.485853 14 1 0 0.150718 1.226649 2.257661 15 1 0 0.150618 -1.226261 2.257844 16 6 0 2.241348 0.771495 -0.512649 17 1 0 1.900439 1.138815 -1.502361 18 1 0 3.287174 1.132706 -0.408432 19 6 0 2.241292 -0.771692 -0.512529 20 1 0 1.900367 -1.139142 -1.502187 21 1 0 3.287091 -1.132963 -0.408242 22 1 0 1.406097 -2.509382 0.531969 23 1 0 1.406302 2.509410 0.531594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289100 0.000000 3 C 2.289100 1.345382 0.000000 4 H 1.097730 2.990038 2.990038 0.000000 5 H 3.259264 1.067154 2.245280 3.890517 0.000000 6 H 3.259264 2.245281 1.067154 3.890516 2.900638 7 H 1.097204 2.998831 2.998831 1.867845 3.904792 8 O 1.458089 2.260768 1.403878 2.083599 3.321386 9 O 1.458089 1.403879 2.260768 2.083599 2.064306 10 C 3.437139 3.555831 3.267532 2.926363 4.158661 11 C 4.101267 3.682919 3.120923 3.881378 4.197008 12 C 4.101202 3.120909 3.682870 3.881296 3.061226 13 C 3.437098 3.267546 3.555784 2.926307 3.612984 14 H 3.429802 4.181792 3.766564 2.698984 4.931412 15 H 3.429733 3.766574 4.181734 2.698881 4.147736 16 C 4.812223 3.622219 3.323289 4.805520 3.767019 17 H 4.847129 3.416491 2.933889 5.072236 3.545728 18 H 5.876680 4.724014 4.389543 5.793116 4.799832 19 C 4.812198 3.323284 3.622202 4.805487 3.116759 20 H 4.847104 2.933879 3.416487 5.072202 2.442271 21 H 5.876647 4.389535 4.724001 5.793072 4.057894 22 H 4.585741 3.524818 4.379087 4.396740 3.216038 23 H 4.585846 4.379150 3.524858 4.396870 4.990073 6 7 8 9 10 6 H 0.000000 7 H 3.904793 0.000000 8 O 2.064306 2.082028 0.000000 9 O 3.321387 2.082028 2.334055 0.000000 10 C 3.612928 4.501487 3.181808 3.679222 0.000000 11 C 3.061196 5.139890 3.393399 4.260142 1.341397 12 C 4.196957 5.139833 4.260066 3.393374 2.440160 13 C 4.158596 4.501453 3.679142 3.181832 1.462004 14 H 4.147676 4.383322 3.256798 4.041342 1.087760 15 H 4.931339 4.383263 4.041237 3.256817 2.183892 16 C 3.116745 5.846197 4.123989 4.539741 2.502637 17 H 2.442271 5.782181 3.945038 4.569483 3.233015 18 H 4.057885 6.917960 5.146698 5.637087 3.203266 19 C 3.767002 5.846175 4.539713 4.123977 2.918790 20 H 3.545735 5.782160 4.569468 3.945014 3.712522 21 H 4.799824 6.917931 5.637059 5.146677 3.684193 22 H 4.990020 5.531875 4.987300 3.627569 3.443892 23 H 3.216027 5.531971 3.627639 4.987398 2.126710 11 12 13 14 15 11 C 0.000000 12 C 2.842012 0.000000 13 C 2.440160 1.341397 0.000000 14 H 2.127531 3.390809 2.183892 0.000000 15 H 3.390809 2.127531 1.087759 2.452909 0.000000 16 C 1.500080 2.576043 2.918791 3.500359 4.004724 17 H 2.134607 3.321221 3.712514 4.148132 4.774369 18 H 2.126924 3.311026 3.684202 4.117552 4.744653 19 C 2.576043 1.500080 2.502637 4.004724 3.500359 20 H 3.321228 2.134608 3.233021 4.774379 4.148138 21 H 3.311018 2.126924 3.203260 4.744643 4.117545 22 H 3.930490 1.088708 2.126710 4.302548 2.490236 23 H 1.088708 3.930490 3.443892 2.490236 4.302548 16 17 18 19 20 16 C 0.000000 17 H 1.109357 0.000000 18 H 1.111345 1.766283 0.000000 19 C 1.543187 2.178529 2.175187 0.000000 20 H 2.178528 2.277957 2.877642 1.109357 0.000000 21 H 2.175187 2.877651 2.265669 1.111345 1.766283 22 H 3.543025 4.206212 4.205664 2.192736 2.501930 23 H 2.192736 2.501934 2.513293 3.543025 4.206221 21 22 23 21 H 0.000000 22 H 2.513297 0.000000 23 H 4.205655 5.018792 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830130 0.8830300 0.8433897 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4195124888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542131260127E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365888 0.000000012 0.000036103 2 6 -0.001311176 0.000000433 -0.000781901 3 6 -0.001311189 -0.000000440 -0.000781911 4 1 0.000044716 -0.000000002 -0.000048899 5 1 -0.000129852 0.000001324 -0.000082357 6 1 -0.000129854 -0.000001325 -0.000082359 7 1 -0.000016940 0.000000004 0.000089488 8 8 -0.001293290 -0.000012809 -0.000645299 9 8 -0.001293247 0.000012813 -0.000645269 10 6 0.000892436 -0.000001041 0.000454934 11 6 0.000972294 0.000002805 0.000515161 12 6 0.000972367 -0.000002806 0.000515206 13 6 0.000892471 0.000001031 0.000454954 14 1 0.000079805 -0.000000651 0.000041921 15 1 0.000079810 0.000000650 0.000041923 16 6 0.000761074 0.000000365 0.000360256 17 1 0.000039624 -0.000002423 0.000039447 18 1 0.000062831 0.000001125 0.000006181 19 6 0.000761112 -0.000000363 0.000360277 20 1 0.000039628 0.000002423 0.000039449 21 1 0.000062836 -0.000001124 0.000006183 22 1 0.000095222 0.000000720 0.000053258 23 1 0.000095211 -0.000000719 0.000053252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311189 RMS 0.000465249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005419196 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.73526 # 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 -2.432001 0.000062 0.358307 2 6 0 -1.001627 -0.672757 -1.297380 3 6 0 -1.001589 0.672625 -1.297452 4 1 0 -2.091209 0.000108 1.401879 5 1 0 -0.514763 -1.450358 -1.842471 6 1 0 -0.514681 1.450142 -1.842624 7 1 0 -3.516916 0.000083 0.194952 8 8 0 -1.868171 1.167022 -0.309840 9 8 0 -1.868236 -1.167001 -0.309715 10 6 0 0.744525 0.731109 1.490398 11 6 0 1.423740 1.421028 0.561997 12 6 0 1.423626 -1.420997 0.562211 13 6 0 0.744466 -0.730884 1.490507 14 1 0 0.160522 1.226570 2.262846 15 1 0 0.160422 -1.226183 2.263030 16 6 0 2.249069 0.771486 -0.508992 17 1 0 1.905192 1.138575 -1.497824 18 1 0 3.295051 1.132899 -0.407534 19 6 0 2.249014 -0.771683 -0.508871 20 1 0 1.905121 -1.138902 -1.497650 21 1 0 3.294968 -1.133155 -0.407344 22 1 0 1.417399 -2.509433 0.538233 23 1 0 1.417602 2.509461 0.537857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289096 0.000000 3 C 2.289095 1.345383 0.000000 4 H 1.097807 2.987631 2.987630 0.000000 5 H 3.259287 1.067157 2.245241 3.887781 0.000000 6 H 3.259287 2.245241 1.067157 3.887780 2.900500 7 H 1.097144 3.001075 3.001075 1.867970 3.907403 8 O 1.458123 2.260735 1.403841 2.083606 3.321348 9 O 1.458123 1.403841 2.260735 2.083606 2.064345 10 C 3.450562 3.576534 3.290052 2.929776 4.177633 11 C 4.114289 3.704541 3.146407 3.883205 4.217122 12 C 4.114225 3.146394 3.704493 3.883123 3.088804 13 C 3.450522 3.290066 3.576487 2.929719 3.634838 14 H 3.442785 4.199196 3.785905 2.704767 4.947281 15 H 3.442717 3.785916 4.199139 2.704665 4.166685 16 C 4.822834 3.643408 3.346375 4.804630 3.788605 17 H 4.853110 3.430845 2.950701 5.067110 3.560553 18 H 5.888035 4.744856 4.411907 5.793875 4.821508 19 C 4.822809 3.346371 3.643392 4.804598 3.142857 20 H 4.853086 2.950692 3.430842 5.067076 2.464091 21 H 5.888003 4.411899 4.744843 5.793831 4.083412 22 H 4.598676 3.548879 4.398493 4.399319 3.243862 23 H 4.598779 4.398554 3.548917 4.399448 5.008010 6 7 8 9 10 6 H 0.000000 7 H 3.907403 0.000000 8 O 2.064345 2.082048 0.000000 9 O 3.321349 2.082048 2.334023 0.000000 10 C 3.634782 4.513586 3.202664 3.697262 0.000000 11 C 3.088774 5.154016 3.414863 4.277251 1.341361 12 C 4.217073 5.153960 4.277177 3.414838 2.440137 13 C 4.177570 4.513552 3.697183 3.202688 1.461992 14 H 4.166625 4.393633 3.276866 4.057476 1.087759 15 H 4.947208 4.393574 4.057373 3.276884 2.183833 16 C 3.142843 5.859794 4.140987 4.555178 2.502567 17 H 2.464091 5.793178 3.956056 4.578869 3.231509 18 H 4.083403 6.931750 5.164259 5.653197 3.204491 19 C 3.788589 5.859773 4.555151 4.140976 2.918723 20 H 3.560561 5.793157 4.578855 3.956033 3.711112 21 H 4.821501 6.931721 5.653169 5.164237 3.685331 22 H 5.007958 5.546438 5.003051 3.649182 3.443906 23 H 3.243850 5.546533 3.649251 5.003147 2.126711 11 12 13 14 15 11 C 0.000000 12 C 2.842025 0.000000 13 C 2.440137 1.341361 0.000000 14 H 2.127539 3.390753 2.183833 0.000000 15 H 3.390753 2.127539 1.087758 2.452753 0.000000 16 C 1.500030 2.576007 2.918723 3.500317 4.004651 17 H 2.134113 3.320702 3.711103 4.146596 4.772874 18 H 2.127161 3.311347 3.685340 4.118856 4.745848 19 C 2.576007 1.500030 2.502567 4.004651 3.500317 20 H 3.320709 2.134114 3.231514 4.772883 4.146601 21 H 3.311339 2.127160 3.204485 4.745838 4.118850 22 H 3.930538 1.088718 2.126711 4.302528 2.490310 23 H 1.088718 3.930538 3.443906 2.490310 4.302528 16 17 18 19 20 16 C 0.000000 17 H 1.109413 0.000000 18 H 1.111301 1.766486 0.000000 19 C 1.543169 2.178377 2.175292 0.000000 20 H 2.178377 2.277477 2.877731 1.109413 0.000000 21 H 2.175292 2.877739 2.266054 1.111301 1.766486 22 H 3.542991 4.206119 4.205548 2.192667 2.502209 23 H 2.192666 2.502213 2.512668 3.542991 4.206128 21 22 23 21 H 0.000000 22 H 2.512673 0.000000 23 H 4.205539 5.018894 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795021 0.8751103 0.8369416 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8898522550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544871248826E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351074 0.000000010 0.000008542 2 6 -0.001171626 0.000000324 -0.000690700 3 6 -0.001171642 -0.000000329 -0.000690711 4 1 0.000033782 -0.000000002 -0.000045784 5 1 -0.000116069 0.000001274 -0.000072540 6 1 -0.000116071 -0.000001275 -0.000072542 7 1 -0.000015395 0.000000003 0.000074313 8 8 -0.001159018 -0.000011920 -0.000571473 9 8 -0.001158979 0.000011925 -0.000571447 10 6 0.000817308 -0.000001032 0.000418366 11 6 0.000861821 0.000002066 0.000451147 12 6 0.000861888 -0.000002068 0.000451188 13 6 0.000817337 0.000001023 0.000418383 14 1 0.000073559 -0.000000589 0.000038807 15 1 0.000073563 0.000000588 0.000038808 16 6 0.000683786 0.000000338 0.000320802 17 1 0.000037519 -0.000001936 0.000034588 18 1 0.000056453 0.000000901 0.000007063 19 6 0.000683821 -0.000000337 0.000320822 20 1 0.000037523 0.000001935 0.000034590 21 1 0.000056457 -0.000000900 0.000007064 22 1 0.000082534 0.000000500 0.000045360 23 1 0.000082524 -0.000000500 0.000045354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171642 RMS 0.000416550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005535020 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.99314 # 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 -2.436128 0.000062 0.358281 2 6 0 -1.014855 -0.672758 -1.305208 3 6 0 -1.014818 0.672626 -1.305279 4 1 0 -2.086154 0.000108 1.398886 5 1 0 -0.530146 -1.450292 -1.852322 6 1 0 -0.530065 1.450075 -1.852475 7 1 0 -3.522351 0.000084 0.204265 8 8 0 -1.877979 1.167005 -0.314716 9 8 0 -1.878043 -1.166984 -0.314592 10 6 0 0.753882 0.731102 1.495165 11 6 0 1.433454 1.421030 0.567077 12 6 0 1.433341 -1.420999 0.567291 13 6 0 0.753824 -0.730878 1.495275 14 1 0 0.170588 1.226491 2.268194 15 1 0 0.170489 -1.226103 2.268378 16 6 0 2.256818 0.771478 -0.505355 17 1 0 1.910171 1.138358 -1.493356 18 1 0 3.302941 1.133074 -0.406471 19 6 0 2.256763 -0.771675 -0.505234 20 1 0 1.910101 -1.138685 -1.493182 21 1 0 3.302859 -1.133330 -0.406281 22 1 0 1.428397 -2.509471 0.544235 23 1 0 1.428599 2.509499 0.543858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289082 0.000000 3 C 2.289082 1.345384 0.000000 4 H 1.097880 2.985390 2.985390 0.000000 5 H 3.259303 1.067162 2.245204 3.885251 0.000000 6 H 3.259303 2.245205 1.067162 3.885250 2.900366 7 H 1.097088 3.003125 3.003125 1.868096 3.909786 8 O 1.458154 2.260705 1.403806 2.083607 3.321314 9 O 1.458154 1.403807 2.260705 2.083608 2.064390 10 C 3.464548 3.597408 3.312734 2.934183 4.196770 11 C 4.127519 3.726072 3.171728 3.885688 4.237181 12 C 4.127455 3.171716 3.726026 3.885607 3.116195 13 C 3.464508 3.312748 3.597362 2.934128 3.656848 14 H 3.456424 4.216826 3.805478 2.711568 4.963350 15 H 3.456357 3.805489 4.216770 2.711466 4.185847 16 C 4.833704 3.664618 3.369459 4.804431 3.810217 17 H 4.859484 3.445478 2.967800 5.062736 3.575628 18 H 5.899616 4.765723 4.434288 5.795280 4.843224 19 C 4.833679 3.369455 3.664603 4.804399 3.168917 20 H 4.859461 2.967792 3.445476 5.062703 2.486139 21 H 5.899584 4.434281 4.765711 5.795237 4.108945 22 H 4.611603 3.572595 4.417663 4.402327 3.271275 23 H 4.611705 4.417722 3.572631 4.402455 5.025764 6 7 8 9 10 6 H 0.000000 7 H 3.909786 0.000000 8 O 2.064389 2.082068 0.000000 9 O 3.321315 2.082068 2.333990 0.000000 10 C 3.656793 4.526255 3.223720 3.715506 0.000000 11 C 3.116165 5.168242 3.436230 4.294318 1.341329 12 C 4.237133 5.168186 4.294245 3.436205 2.440114 13 C 4.196707 4.526221 3.715428 3.223744 1.461980 14 H 4.185788 4.404734 3.297209 4.073867 1.087757 15 H 4.963279 4.404675 4.073765 3.297228 2.183772 16 C 3.168903 5.873449 4.158044 4.570679 2.502504 17 H 2.486138 5.804298 3.967378 4.588535 3.230189 18 H 4.108935 6.945594 5.181843 5.669330 3.205542 19 C 3.810202 5.873428 4.570653 4.158033 2.918661 20 H 3.575636 5.804278 4.588522 3.967355 3.709873 21 H 4.843218 6.945565 5.669303 5.181822 3.686310 22 H 5.025714 5.560876 5.018605 3.670477 3.443916 23 H 3.271262 5.560970 3.670544 5.018700 2.126716 11 12 13 14 15 11 C 0.000000 12 C 2.842029 0.000000 13 C 2.440114 1.341329 0.000000 14 H 2.127551 3.390696 2.183772 0.000000 15 H 3.390696 2.127551 1.087757 2.452594 0.000000 16 C 1.499985 2.575974 2.918661 3.500281 4.004584 17 H 2.133670 3.320233 3.709865 4.145259 4.771563 18 H 2.127368 3.311632 3.686320 4.119975 4.746871 19 C 2.575973 1.499985 2.502504 4.004584 3.500280 20 H 3.320240 2.133670 3.230194 4.771573 4.145264 21 H 3.311624 2.127367 3.205536 4.746861 4.119969 22 H 3.930571 1.088728 2.126716 4.302503 2.490388 23 H 1.088728 3.930571 3.443916 2.490388 4.302503 16 17 18 19 20 16 C 0.000000 17 H 1.109465 0.000000 18 H 1.111262 1.766680 0.000000 19 C 1.543152 2.178242 2.175387 0.000000 20 H 2.178242 2.277043 2.877817 1.109465 0.000000 21 H 2.175387 2.877826 2.266404 1.111262 1.766680 22 H 3.542958 4.206013 4.205460 2.192604 2.502431 23 H 2.192604 2.502435 2.512136 3.542958 4.206022 21 22 23 21 H 0.000000 22 H 2.512141 0.000000 23 H 4.205451 5.018970 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760813 0.8672432 0.8304949 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3616199130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547319585749E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334725 0.000000009 -0.000013413 2 6 -0.001044963 0.000000224 -0.000609522 3 6 -0.001044976 -0.000000227 -0.000609531 4 1 0.000024401 -0.000000002 -0.000042223 5 1 -0.000103620 0.000001229 -0.000063805 6 1 -0.000103623 -0.000001230 -0.000063807 7 1 -0.000014303 0.000000003 0.000060938 8 8 -0.001033347 -0.000010880 -0.000503549 9 8 -0.001033310 0.000010885 -0.000503524 10 6 0.000743368 -0.000000944 0.000381492 11 6 0.000764622 0.000001569 0.000396252 12 6 0.000764680 -0.000001571 0.000396287 13 6 0.000743395 0.000000935 0.000381508 14 1 0.000067220 -0.000000526 0.000035535 15 1 0.000067224 0.000000525 0.000035537 16 6 0.000611692 0.000000359 0.000284367 17 1 0.000034829 -0.000001572 0.000030402 18 1 0.000050459 0.000000713 0.000007151 19 6 0.000611724 -0.000000358 0.000284385 20 1 0.000034833 0.000001571 0.000030404 21 1 0.000050463 -0.000000712 0.000007153 22 1 0.000071983 0.000000374 0.000038986 23 1 0.000071975 -0.000000373 0.000038981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044976 RMS 0.000371879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005591129 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.25103 # 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 -2.440530 0.000062 0.357997 2 6 0 -1.028075 -0.672760 -1.312957 3 6 0 -1.028038 0.672628 -1.313029 4 1 0 -2.081922 0.000108 1.395730 5 1 0 -0.545520 -1.450227 -1.862079 6 1 0 -0.545438 1.450010 -1.862232 7 1 0 -3.527915 0.000084 0.212789 8 8 0 -1.887771 1.166988 -0.319526 9 8 0 -1.887835 -1.166967 -0.319401 10 6 0 0.763403 0.731096 1.500023 11 6 0 1.443125 1.421029 0.572088 12 6 0 1.443012 -1.420998 0.572303 13 6 0 0.763344 -0.730872 1.500133 14 1 0 0.180870 1.226411 2.273670 15 1 0 0.180771 -1.226023 2.273854 16 6 0 2.264583 0.771471 -0.501744 17 1 0 1.915308 1.138161 -1.488946 18 1 0 3.310838 1.133235 -0.405308 19 6 0 2.264528 -0.771667 -0.501623 20 1 0 1.915238 -1.138488 -1.488771 21 1 0 3.310756 -1.133491 -0.405117 22 1 0 1.439183 -2.509501 0.550045 23 1 0 1.439384 2.509528 0.549668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289063 0.000000 3 C 2.289063 1.345388 0.000000 4 H 1.097948 2.983342 2.983342 0.000000 5 H 3.259316 1.067169 2.245171 3.882953 0.000000 6 H 3.259316 2.245171 1.067169 3.882952 2.900238 7 H 1.097037 3.004966 3.004966 1.868219 3.911925 8 O 1.458183 2.260676 1.403774 2.083604 3.321284 9 O 1.458183 1.403774 2.260676 2.083605 2.064437 10 C 3.479055 3.618433 3.335556 2.939574 4.216062 11 C 4.140985 3.747556 3.196938 3.888876 4.257228 12 C 4.140923 3.196926 3.747510 3.888796 3.143458 13 C 3.479016 3.335571 3.618389 2.939519 3.679003 14 H 3.470659 4.234653 3.825250 2.719343 4.979604 15 H 3.470593 3.825261 4.234598 2.719243 4.205200 16 C 4.844824 3.685846 3.392537 4.804947 3.831857 17 H 4.866189 3.460333 2.985121 5.059087 3.590913 18 H 5.911426 4.786607 4.456676 5.797376 4.864972 19 C 4.844800 3.392533 3.685832 4.804916 3.194942 20 H 4.866165 2.985114 3.460332 5.059055 2.508360 21 H 5.911394 4.456669 4.786596 5.797333 4.134480 22 H 4.624605 3.596075 4.436684 4.405849 3.298401 23 H 4.624705 4.436742 3.596111 4.405975 5.043415 6 7 8 9 10 6 H 0.000000 7 H 3.911926 0.000000 8 O 2.064437 2.082090 0.000000 9 O 3.321284 2.082090 2.333956 0.000000 10 C 3.678948 4.539466 3.244916 3.733900 0.000000 11 C 3.143428 5.182607 3.457510 4.311354 1.341302 12 C 4.257181 5.182551 4.311282 3.457486 2.440091 13 C 4.216000 4.539433 3.733824 3.244940 1.461968 14 H 4.205141 4.416581 3.317751 4.090454 1.087755 15 H 4.979533 4.416523 4.090353 3.317769 2.183710 16 C 3.194928 5.887158 4.175126 4.586215 2.502447 17 H 2.508359 5.815478 3.978917 4.598407 3.229012 18 H 4.134470 6.959498 5.199426 5.685465 3.206466 19 C 3.831843 5.887137 4.586189 4.175115 2.918606 20 H 3.590923 5.815459 4.598394 3.978894 3.708767 21 H 4.864967 6.959470 5.685439 5.199405 3.687174 22 H 5.043366 5.575286 5.034019 3.691529 3.443923 23 H 3.298387 5.575379 3.691595 5.034112 2.126722 11 12 13 14 15 11 C 0.000000 12 C 2.842027 0.000000 13 C 2.440091 1.341302 0.000000 14 H 2.127568 3.390638 2.183710 0.000000 15 H 3.390638 2.127568 1.087755 2.452434 0.000000 16 C 1.499945 2.575942 2.918606 3.500251 4.004522 17 H 2.133268 3.319805 3.708759 4.144073 4.770393 18 H 2.127553 3.311888 3.687183 4.120959 4.747770 19 C 2.575942 1.499945 2.502447 4.004522 3.500250 20 H 3.319813 2.133269 3.229018 4.770402 4.144078 21 H 3.311880 2.127552 3.206460 4.747760 4.120953 22 H 3.930594 1.088737 2.126722 4.302472 2.490468 23 H 1.088737 3.930594 3.443923 2.490469 4.302472 16 17 18 19 20 16 C 0.000000 17 H 1.109515 0.000000 18 H 1.111226 1.766862 0.000000 19 C 1.543138 2.178120 2.175475 0.000000 20 H 2.178120 2.276649 2.877901 1.109515 0.000000 21 H 2.175475 2.877910 2.266726 1.111226 1.766862 22 H 3.542925 4.205903 4.205391 2.192548 2.502614 23 H 2.192548 2.502618 2.511673 3.542925 4.205912 21 22 23 21 H 0.000000 22 H 2.511677 0.000000 23 H 4.205382 5.019029 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727477 0.8594337 0.8240552 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8350775290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549501445037E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.10D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316571 0.000000007 -0.000029995 2 6 -0.000929801 0.000000130 -0.000536995 3 6 -0.000929814 -0.000000132 -0.000537005 4 1 0.000016608 -0.000000001 -0.000038459 5 1 -0.000092346 0.000001191 -0.000056002 6 1 -0.000092348 -0.000001192 -0.000056004 7 1 -0.000013442 0.000000002 0.000049421 8 8 -0.000916935 -0.000009786 -0.000441822 9 8 -0.000916902 0.000009792 -0.000441801 10 6 0.000671848 -0.000000821 0.000345257 11 6 0.000678121 0.000001222 0.000348442 12 6 0.000678172 -0.000001225 0.000348472 13 6 0.000671872 0.000000815 0.000345270 14 1 0.000060966 -0.000000466 0.000032239 15 1 0.000060969 0.000000465 0.000032240 16 6 0.000544994 0.000000403 0.000251078 17 1 0.000031889 -0.000001297 0.000026762 18 1 0.000044881 0.000000556 0.000006801 19 6 0.000545024 -0.000000404 0.000251095 20 1 0.000031892 0.000001296 0.000026764 21 1 0.000044884 -0.000000555 0.000006803 22 1 0.000063023 0.000000301 0.000033720 23 1 0.000063016 -0.000000301 0.000033716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929814 RMS 0.000330963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005605599 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.50892 # 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 -2.445202 0.000062 0.357468 2 6 0 -1.041291 -0.672762 -1.320639 3 6 0 -1.041254 0.672630 -1.320711 4 1 0 -2.078502 0.000108 1.392436 5 1 0 -0.560892 -1.450166 -1.871754 6 1 0 -0.560812 1.449949 -1.871908 7 1 0 -3.533613 0.000084 0.220538 8 8 0 -1.897534 1.166972 -0.324264 9 8 0 -1.897597 -1.166951 -0.324139 10 6 0 0.773058 0.731090 1.504953 11 6 0 1.452770 1.421027 0.577048 12 6 0 1.452659 -1.420996 0.577264 13 6 0 0.773000 -0.730865 1.505063 14 1 0 0.191326 1.226330 2.279247 15 1 0 0.191228 -1.225942 2.279431 16 6 0 2.272357 0.771464 -0.498161 17 1 0 1.920557 1.137980 -1.484584 18 1 0 3.318738 1.133383 -0.404086 19 6 0 2.272302 -0.771661 -0.498040 20 1 0 1.920488 -1.138308 -1.484409 21 1 0 3.318656 -1.133639 -0.403895 22 1 0 1.449822 -2.509524 0.555714 23 1 0 1.450021 2.509552 0.555335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289039 0.000000 3 C 2.289039 1.345392 0.000000 4 H 1.098010 2.981499 2.981499 0.000000 5 H 3.259328 1.067178 2.245141 3.880898 0.000000 6 H 3.259327 2.245141 1.067178 3.880897 2.900115 7 H 1.096991 3.006595 3.006595 1.868339 3.913819 8 O 1.458211 2.260649 1.403743 2.083598 3.321257 9 O 1.458211 1.403743 2.260649 2.083598 2.064486 10 C 3.494041 3.639593 3.358500 2.945911 4.235499 11 C 4.154701 3.769020 3.222072 3.892782 4.277291 12 C 4.154640 3.222061 3.768976 3.892703 3.170635 13 C 3.494002 3.358515 3.639549 2.945857 3.701291 14 H 3.485433 4.252655 3.845196 2.728035 4.996026 15 H 3.485368 3.845207 4.252601 2.727936 4.224725 16 C 4.856184 3.707091 3.415608 4.806175 3.853531 17 H 4.873178 3.475372 3.002621 5.056132 3.606382 18 H 5.923460 4.807503 4.479065 5.800172 4.886748 19 C 4.856161 3.415605 3.707077 4.806144 3.220940 20 H 4.873155 3.002614 3.475372 5.056100 2.530719 21 H 5.923429 4.479059 4.807492 5.800130 4.160012 22 H 4.637729 3.619398 4.455618 4.409923 3.325329 23 H 4.637828 4.455675 3.619432 4.410048 5.061018 6 7 8 9 10 6 H 0.000000 7 H 3.913820 0.000000 8 O 2.064486 2.082112 0.000000 9 O 3.321257 2.082112 2.333923 0.000000 10 C 3.701237 4.553186 3.266204 3.752404 0.000000 11 C 3.170605 5.197133 3.478713 4.328363 1.341278 12 C 4.277245 5.197079 4.328293 3.478690 2.440069 13 C 4.235438 4.553153 3.752329 3.266227 1.461955 14 H 4.224666 4.429123 3.338432 4.107190 1.087753 15 H 4.995956 4.429065 4.107090 3.338450 2.183648 16 C 3.220926 5.900919 4.192213 4.601766 2.502397 17 H 2.530718 5.826681 3.990614 4.608432 3.227947 18 H 4.160002 6.973466 5.216990 5.701586 3.207297 19 C 3.853518 5.900898 4.601742 4.192202 2.918556 20 H 3.606393 5.826662 4.608420 3.990592 3.707765 21 H 4.886743 6.973438 5.701560 5.216970 3.687951 22 H 5.060970 5.589731 5.049334 3.712392 3.443928 23 H 3.325314 5.589823 3.712457 5.049425 2.126730 11 12 13 14 15 11 C 0.000000 12 C 2.842023 0.000000 13 C 2.440069 1.341278 0.000000 14 H 2.127587 3.390581 2.183648 0.000000 15 H 3.390581 2.127587 1.087753 2.452272 0.000000 16 C 1.499910 2.575913 2.918557 3.500227 4.004466 17 H 2.132901 3.319413 3.707757 4.143002 4.769331 18 H 2.127721 3.312122 3.687961 4.121846 4.748579 19 C 2.575912 1.499910 2.502397 4.004466 3.500227 20 H 3.319421 2.132902 3.227953 4.769341 4.143008 21 H 3.312114 2.127720 3.207291 4.748568 4.121840 22 H 3.930610 1.088745 2.126730 4.302439 2.490551 23 H 1.088745 3.930610 3.443929 2.490551 4.302439 16 17 18 19 20 16 C 0.000000 17 H 1.109562 0.000000 18 H 1.111192 1.767033 0.000000 19 C 1.543125 2.178009 2.175557 0.000000 20 H 2.178009 2.276288 2.877982 1.109562 0.000000 21 H 2.175557 2.877990 2.267023 1.111192 1.767033 22 H 3.542894 4.205793 4.205334 2.192496 2.502771 23 H 2.192496 2.502775 2.511260 3.542894 4.205802 21 22 23 21 H 0.000000 22 H 2.511265 0.000000 23 H 4.205325 5.019076 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694987 0.8516858 0.8176277 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3104785483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551439954316E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296602 0.000000007 -0.000041663 2 6 -0.000824998 0.000000051 -0.000472022 3 6 -0.000825012 -0.000000052 -0.000472032 4 1 0.000010345 -0.000000001 -0.000034692 5 1 -0.000082113 0.000001159 -0.000049010 6 1 -0.000082115 -0.000001160 -0.000049012 7 1 -0.000012641 0.000000002 0.000039718 8 8 -0.000810040 -0.000008721 -0.000386258 9 8 -0.000810009 0.000008727 -0.000386239 10 6 0.000603594 -0.000000684 0.000310325 11 6 0.000600408 0.000000972 0.000306225 12 6 0.000600453 -0.000000975 0.000306251 13 6 0.000603614 0.000000677 0.000310337 14 1 0.000054915 -0.000000403 0.000029011 15 1 0.000054918 0.000000402 0.000029013 16 6 0.000483714 0.000000454 0.000220935 17 1 0.000028926 -0.000001086 0.000023566 18 1 0.000039734 0.000000421 0.000006257 19 6 0.000483741 -0.000000455 0.000220951 20 1 0.000028929 0.000001085 0.000023567 21 1 0.000039738 -0.000000420 0.000006260 22 1 0.000055255 0.000000261 0.000029259 23 1 0.000055248 -0.000000261 0.000029255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825012 RMS 0.000293549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005602366 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.76681 # 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 -2.450126 0.000062 0.356714 2 6 0 -1.054508 -0.672765 -1.328262 3 6 0 -1.054472 0.672632 -1.328333 4 1 0 -2.075857 0.000108 1.389029 5 1 0 -0.576271 -1.450108 -1.881358 6 1 0 -0.576191 1.449891 -1.881512 7 1 0 -3.539445 0.000085 0.227550 8 8 0 -1.907259 1.166957 -0.328929 9 8 0 -1.907322 -1.166936 -0.328804 10 6 0 0.782826 0.731084 1.509940 11 6 0 1.462402 1.421023 0.581968 12 6 0 1.462292 -1.420992 0.582184 13 6 0 0.782768 -0.730859 1.510051 14 1 0 0.201925 1.226249 2.284902 15 1 0 0.201828 -1.225862 2.285086 16 6 0 2.280137 0.771459 -0.494605 17 1 0 1.925894 1.137814 -1.480264 18 1 0 3.326639 1.133521 -0.402828 19 6 0 2.280083 -0.771655 -0.494483 20 1 0 1.925825 -1.138142 -1.480088 21 1 0 3.326558 -1.133777 -0.402636 22 1 0 1.460352 -2.509543 0.561272 23 1 0 1.460551 2.509570 0.560893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289014 0.000000 3 C 2.289014 1.345397 0.000000 4 H 1.098067 2.979862 2.979862 0.000000 5 H 3.259339 1.067188 2.245114 3.879086 0.000000 6 H 3.259339 2.245114 1.067188 3.879086 2.899999 7 H 1.096950 3.008020 3.008020 1.868455 3.915476 8 O 1.458237 2.260624 1.403713 2.083589 3.321233 9 O 1.458237 1.403713 2.260624 2.083589 2.064535 10 C 3.509459 3.660871 3.381550 2.953137 4.255073 11 C 4.168663 3.790483 3.247152 3.897387 4.297389 12 C 4.168602 3.247142 3.790440 3.897309 3.197753 13 C 3.509421 3.381564 3.660828 2.953083 3.723702 14 H 3.500689 4.270811 3.865294 2.737572 5.012604 15 H 3.500624 3.865305 4.270758 2.737474 4.244406 16 C 4.867770 3.728354 3.438675 4.808091 3.875243 17 H 4.880421 3.490572 3.020274 5.053833 3.622022 18 H 5.935709 4.828410 4.501456 5.803648 4.908553 19 C 4.867747 3.438672 3.728341 4.808060 3.246918 20 H 4.880400 3.020268 3.490574 5.053801 2.553199 21 H 5.935679 4.501451 4.828401 5.803606 4.185542 22 H 4.651000 3.642611 4.474504 4.414556 3.352116 23 H 4.651098 4.474560 3.642644 4.414679 5.078611 6 7 8 9 10 6 H 0.000000 7 H 3.915476 0.000000 8 O 2.064535 2.082136 0.000000 9 O 3.321233 2.082136 2.333892 0.000000 10 C 3.723648 4.567375 3.287550 3.770989 0.000000 11 C 3.197722 5.211828 3.499843 4.345351 1.341258 12 C 4.297345 5.211775 4.345282 3.499820 2.440049 13 C 4.255013 4.567343 3.770915 3.287573 1.461943 14 H 4.244347 4.442300 3.359209 4.124041 1.087750 15 H 5.012535 4.442243 4.123943 3.359227 2.183586 16 C 3.246904 5.914732 4.209293 4.617323 2.502353 17 H 2.553198 5.837892 4.002434 4.618579 3.226973 18 H 4.185531 6.987500 5.234526 5.717685 3.208055 19 C 3.875231 5.914712 4.617299 4.209282 2.918512 20 H 3.622035 5.837874 4.618569 4.002412 3.706848 21 H 4.908550 6.987473 5.717661 5.234506 3.688662 22 H 5.078564 5.604246 5.064574 3.733104 3.443933 23 H 3.352100 5.604337 3.733167 5.064664 2.126738 11 12 13 14 15 11 C 0.000000 12 C 2.842015 0.000000 13 C 2.440049 1.341258 0.000000 14 H 2.127610 3.390525 2.183586 0.000000 15 H 3.390525 2.127610 1.087750 2.452111 0.000000 16 C 1.499878 2.575886 2.918513 3.500208 4.004415 17 H 2.132565 3.319052 3.706839 4.142024 4.768357 18 H 2.127876 3.312337 3.688671 4.122660 4.749318 19 C 2.575885 1.499878 2.502353 4.004415 3.500208 20 H 3.319060 2.132565 3.226978 4.768367 4.142029 21 H 3.312329 2.127875 3.208049 4.749307 4.122654 22 H 3.930621 1.088753 2.126738 4.302404 2.490634 23 H 1.088753 3.930621 3.443933 2.490634 4.302404 16 17 18 19 20 16 C 0.000000 17 H 1.109607 0.000000 18 H 1.111161 1.767194 0.000000 19 C 1.543114 2.177909 2.175633 0.000000 20 H 2.177909 2.275956 2.878059 1.109607 0.000000 21 H 2.175633 2.878067 2.267299 1.111161 1.767194 22 H 3.542865 4.205688 4.205286 2.192449 2.502910 23 H 2.192448 2.502914 2.510887 3.542865 4.205697 21 22 23 21 H 0.000000 22 H 2.510891 0.000000 23 H 4.205277 5.019113 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663318 0.8440034 0.8112174 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7880692726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553156429087E-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 -0.000275053 0.000000005 -0.000049029 2 6 -0.000729622 -0.000000015 -0.000413721 3 6 -0.000729634 0.000000015 -0.000413729 4 1 0.000005481 -0.000000001 -0.000031072 5 1 -0.000072815 0.000001133 -0.000042736 6 1 -0.000072818 -0.000001134 -0.000042737 7 1 -0.000011782 0.000000001 0.000031699 8 8 -0.000712549 -0.000007742 -0.000336580 9 8 -0.000712520 0.000007748 -0.000336562 10 6 0.000539132 -0.000000551 0.000277121 11 6 0.000530101 0.000000786 0.000268555 12 6 0.000530141 -0.000000789 0.000268578 13 6 0.000539148 0.000000545 0.000277130 14 1 0.000049146 -0.000000344 0.000025911 15 1 0.000049149 0.000000343 0.000025912 16 6 0.000427731 0.000000501 0.000193824 17 1 0.000026077 -0.000000919 0.000020735 18 1 0.000035022 0.000000309 0.000005666 19 6 0.000427756 -0.000000502 0.000193840 20 1 0.000026081 0.000000918 0.000020736 21 1 0.000035026 -0.000000307 0.000005669 22 1 0.000048403 0.000000237 0.000025397 23 1 0.000048398 -0.000000237 0.000025394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729634 RMS 0.000259398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005607678 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.02470 # 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 -2.455282 0.000062 0.355755 2 6 0 -1.067729 -0.672767 -1.335832 3 6 0 -1.067693 0.672635 -1.335904 4 1 0 -2.073929 0.000107 1.385530 5 1 0 -0.591662 -1.450053 -1.890898 6 1 0 -0.591582 1.449836 -1.891053 7 1 0 -3.545405 0.000085 0.233882 8 8 0 -1.916943 1.166943 -0.333525 9 8 0 -1.917006 -1.166922 -0.333400 10 6 0 0.792688 0.731078 1.514972 11 6 0 1.472025 1.421019 0.586853 12 6 0 1.471915 -1.420988 0.587069 13 6 0 0.792630 -0.730854 1.515083 14 1 0 0.212641 1.226169 2.290616 15 1 0 0.212543 -1.225782 2.290801 16 6 0 2.287924 0.771453 -0.491072 17 1 0 1.931309 1.137661 -1.475980 18 1 0 3.334543 1.133650 -0.401539 19 6 0 2.287870 -0.771650 -0.490950 20 1 0 1.931242 -1.137989 -1.475804 21 1 0 3.334463 -1.133905 -0.401347 22 1 0 1.470798 -2.509558 0.566739 23 1 0 1.470995 2.509585 0.566359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288989 0.000000 3 C 2.288988 1.345403 0.000000 4 H 1.098119 2.978424 2.978424 0.000000 5 H 3.259351 1.067199 2.245091 3.877508 0.000000 6 H 3.259351 2.245091 1.067199 3.877507 2.899889 7 H 1.096915 3.009254 3.009254 1.868566 3.916911 8 O 1.458261 2.260601 1.403684 2.083579 3.321212 9 O 1.458261 1.403684 2.260601 2.083579 2.064583 10 C 3.525263 3.682257 3.404692 2.961176 4.274776 11 C 4.182854 3.811956 3.272191 3.902649 4.317535 12 C 4.182794 3.272182 3.811914 3.902571 3.224828 13 C 3.525225 3.404706 3.682215 2.961123 3.746228 14 H 3.516367 4.289106 3.885524 2.747873 5.029328 15 H 3.516303 3.885536 4.289053 2.747776 4.264230 16 C 4.879566 3.749640 3.461743 4.810652 3.897001 17 H 4.887900 3.505927 3.038072 5.052148 3.637830 18 H 5.948158 4.849334 4.523853 5.807762 4.930395 19 C 4.879543 3.461741 3.749628 4.810622 3.272887 20 H 4.887879 3.038067 3.505929 5.052117 2.575797 21 H 5.948128 4.523848 4.849325 5.807720 4.211077 22 H 4.664419 3.665746 4.493366 4.419720 3.378797 23 H 4.664516 4.493419 3.665777 4.419842 5.096215 6 7 8 9 10 6 H 0.000000 7 H 3.916912 0.000000 8 O 2.064583 2.082162 0.000000 9 O 3.321212 2.082162 2.333864 0.000000 10 C 3.746175 4.581986 3.308931 3.789634 0.000000 11 C 3.224798 5.226686 3.520903 4.362319 1.341239 12 C 4.317492 5.226633 4.362252 3.520880 2.440029 13 C 4.274718 4.581954 3.789561 3.308953 1.461932 14 H 4.264171 4.456046 3.380052 4.140983 1.087747 15 H 5.029259 4.455990 4.140885 3.380070 2.183525 16 C 3.272874 5.928600 4.226362 4.632882 2.502314 17 H 2.575795 5.849112 4.014362 4.628836 3.226075 18 H 4.211066 7.001601 5.252031 5.733763 3.208754 19 C 3.896990 5.928580 4.632859 4.226351 2.918473 20 H 3.637844 5.849094 4.628827 4.014341 3.706003 21 H 4.930392 7.001574 5.733739 5.252012 3.689317 22 H 5.096170 5.618843 5.079756 3.753683 3.443937 23 H 3.378782 5.618932 3.753745 5.079844 2.126747 11 12 13 14 15 11 C 0.000000 12 C 2.842007 0.000000 13 C 2.440029 1.341239 0.000000 14 H 2.127634 3.390470 2.183525 0.000000 15 H 3.390470 2.127634 1.087747 2.451951 0.000000 16 C 1.499849 2.575861 2.918474 3.500194 4.004369 17 H 2.132255 3.318719 3.705994 4.141123 4.767458 18 H 2.128020 3.312537 3.689327 4.123413 4.750000 19 C 2.575861 1.499849 2.502314 4.004369 3.500194 20 H 3.318727 2.132256 3.226081 4.767468 4.141129 21 H 3.312529 2.128019 3.208748 4.749989 4.123407 22 H 3.930628 1.088760 2.126747 4.302368 2.490717 23 H 1.088760 3.930628 3.443937 2.490717 4.302368 16 17 18 19 20 16 C 0.000000 17 H 1.109651 0.000000 18 H 1.111131 1.767343 0.000000 19 C 1.543104 2.177817 2.175704 0.000000 20 H 2.177817 2.275650 2.878131 1.109651 0.000000 21 H 2.175704 2.878140 2.267555 1.111132 1.767343 22 H 3.542837 4.205589 4.205243 2.192405 2.503037 23 H 2.192405 2.503041 2.510545 3.542837 4.205598 21 22 23 21 H 0.000000 22 H 2.510550 0.000000 23 H 4.205234 5.019143 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632451 0.8363897 0.8048287 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2680843841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554670548850E-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 -0.000252309 0.000000004 -0.000052791 2 6 -0.000642899 -0.000000067 -0.000361380 3 6 -0.000642910 0.000000069 -0.000361388 4 1 0.000001840 -0.000000001 -0.000027694 5 1 -0.000064369 0.000001114 -0.000037102 6 1 -0.000064371 -0.000001114 -0.000037104 7 1 -0.000010803 0.000000001 0.000025182 8 8 -0.000624081 -0.000006884 -0.000292345 9 8 -0.000624054 0.000006889 -0.000292329 10 6 0.000478726 -0.000000426 0.000245876 11 6 0.000466258 0.000000640 0.000234730 12 6 0.000466291 -0.000000642 0.000234749 13 6 0.000478740 0.000000420 0.000245883 14 1 0.000043704 -0.000000288 0.000022972 15 1 0.000043705 0.000000288 0.000022973 16 6 0.000376813 0.000000536 0.000169557 17 1 0.000023415 -0.000000784 0.000018209 18 1 0.000030734 0.000000215 0.000005108 19 6 0.000376838 -0.000000537 0.000169573 20 1 0.000023419 0.000000782 0.000018209 21 1 0.000030738 -0.000000213 0.000005111 22 1 0.000042290 0.000000219 0.000022002 23 1 0.000042286 -0.000000219 0.000022000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642910 RMS 0.000228281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005647033 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.28259 # 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 -2.460643 0.000062 0.354618 2 6 0 -1.080957 -0.672770 -1.343356 3 6 0 -1.080920 0.672638 -1.343428 4 1 0 -2.072647 0.000107 1.381959 5 1 0 -0.607070 -1.450002 -1.900384 6 1 0 -0.606991 1.449785 -1.900539 7 1 0 -3.551482 0.000085 0.239604 8 8 0 -1.926585 1.166930 -0.338055 9 8 0 -1.926648 -1.166909 -0.337929 10 6 0 0.802626 0.731072 1.520038 11 6 0 1.481640 1.421014 0.591705 12 6 0 1.481531 -1.420983 0.591921 13 6 0 0.802569 -0.730848 1.520148 14 1 0 0.223448 1.226091 2.296373 15 1 0 0.223351 -1.225704 2.296558 16 6 0 2.295722 0.771449 -0.487558 17 1 0 1.936807 1.137520 -1.471727 18 1 0 3.342453 1.133770 -0.400215 19 6 0 2.295669 -0.771646 -0.487436 20 1 0 1.936741 -1.137848 -1.471551 21 1 0 3.342374 -1.134025 -0.400022 22 1 0 1.481168 -2.509570 0.572125 23 1 0 1.481364 2.509597 0.571744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288964 0.000000 3 C 2.288964 1.345409 0.000000 4 H 1.098167 2.977172 2.977172 0.000000 5 H 3.259365 1.067211 2.245070 3.876146 0.000000 6 H 3.259365 2.245070 1.067211 3.876146 2.899787 7 H 1.096885 3.010314 3.010314 1.868670 3.918145 8 O 1.458285 2.260579 1.403655 2.083568 3.321194 9 O 1.458285 1.403656 2.260579 2.083569 2.064629 10 C 3.541399 3.703739 3.427914 2.969945 4.294603 11 C 4.197251 3.833444 3.297199 3.908508 4.337736 12 C 4.197192 3.297190 3.833403 3.908432 3.251873 13 C 3.541362 3.427929 3.703697 2.969892 3.768860 14 H 3.532408 4.307525 3.905872 2.758848 5.046187 15 H 3.532345 3.905883 4.307473 2.758752 4.284184 16 C 4.891555 3.770957 3.484822 4.813804 3.918817 17 H 4.895602 3.521438 3.056019 5.051035 3.653810 18 H 5.960788 4.870283 4.546265 5.812456 4.952284 19 C 4.891533 3.484820 3.770946 4.813774 3.298861 20 H 4.895582 3.056015 3.521442 5.051005 2.598521 21 H 5.960759 4.546261 4.870275 5.812415 4.236630 22 H 4.677974 3.688819 4.512216 4.425372 3.405397 23 H 4.678070 4.512268 3.688849 4.425493 5.113845 6 7 8 9 10 6 H 0.000000 7 H 3.918146 0.000000 8 O 2.064629 2.082188 0.000000 9 O 3.321194 2.082188 2.333839 0.000000 10 C 3.768808 4.596967 3.330327 3.808321 0.000000 11 C 3.251843 5.241691 3.541894 4.379268 1.341224 12 C 4.337694 5.241639 4.379201 3.541872 2.440011 13 C 4.294545 4.596935 3.808249 3.330349 1.461921 14 H 4.284126 4.470289 3.400934 4.157993 1.087744 15 H 5.046120 4.470233 4.157897 3.400952 2.183464 16 C 3.298847 5.942521 4.243422 4.648443 2.502280 17 H 2.598518 5.860352 4.026397 4.639199 3.225247 18 H 4.236619 7.015764 5.269509 5.749819 3.209401 19 C 3.918807 5.942501 4.648421 4.243411 2.918439 20 H 3.653826 5.860335 4.639192 4.026377 3.705223 21 H 4.952283 7.015738 5.749797 5.269490 3.689923 22 H 5.113802 5.633516 5.094886 3.774142 3.443940 23 H 3.405380 5.633605 3.774203 5.094973 2.126757 11 12 13 14 15 11 C 0.000000 12 C 2.841997 0.000000 13 C 2.440011 1.341224 0.000000 14 H 2.127660 3.390417 2.183464 0.000000 15 H 3.390417 2.127660 1.087744 2.451794 0.000000 16 C 1.499824 2.575838 2.918439 3.500184 4.004328 17 H 2.131970 3.318412 3.705214 4.140293 4.766626 18 H 2.128154 3.312722 3.689933 4.124112 4.750631 19 C 2.575838 1.499824 2.502280 4.004328 3.500184 20 H 3.318420 2.131971 3.225253 4.766637 4.140298 21 H 3.312714 2.128153 3.209395 4.750620 4.124106 22 H 3.930633 1.088767 2.126757 4.302331 2.490800 23 H 1.088767 3.930633 3.443940 2.490801 4.302331 16 17 18 19 20 16 C 0.000000 17 H 1.109692 0.000000 18 H 1.111104 1.767482 0.000000 19 C 1.543095 2.177734 2.175769 0.000000 20 H 2.177734 2.275368 2.878200 1.109692 0.000000 21 H 2.175770 2.878208 2.267794 1.111104 1.767482 22 H 3.542811 4.205497 4.205205 2.192364 2.503154 23 H 2.192364 2.503158 2.510231 3.542811 4.205506 21 22 23 21 H 0.000000 22 H 2.510235 0.000000 23 H 4.205195 5.019168 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602369 0.8288476 0.7984655 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7507432477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556000504621E-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=6.68D-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 -0.000228840 0.000000004 -0.000053666 2 6 -0.000564152 -0.000000090 -0.000314439 3 6 -0.000564162 0.000000092 -0.000314445 4 1 -0.000000774 0.000000000 -0.000024609 5 1 -0.000056711 0.000001101 -0.000032047 6 1 -0.000056713 -0.000001101 -0.000032048 7 1 -0.000009691 0.000000001 0.000019956 8 8 -0.000544097 -0.000006156 -0.000253011 9 8 -0.000544072 0.000006161 -0.000252996 10 6 0.000422480 -0.000000315 0.000216709 11 6 0.000408219 0.000000523 0.000204267 12 6 0.000408247 -0.000000526 0.000204284 13 6 0.000422489 0.000000311 0.000216713 14 1 0.000038600 -0.000000240 0.000020203 15 1 0.000038601 0.000000239 0.000020203 16 6 0.000330663 0.000000556 0.000147914 17 1 0.000020963 -0.000000667 0.000015945 18 1 0.000026859 0.000000134 0.000004611 19 6 0.000330688 -0.000000558 0.000147929 20 1 0.000020967 0.000000665 0.000015945 21 1 0.000026862 -0.000000132 0.000004615 22 1 0.000036789 0.000000202 0.000018984 23 1 0.000036785 -0.000000202 0.000018982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564162 RMS 0.000199982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005744671 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.54048 # 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 -2.466183 0.000062 0.353329 2 6 0 -1.094196 -0.672774 -1.350840 3 6 0 -1.094160 0.672642 -1.350913 4 1 0 -2.071934 0.000107 1.378331 5 1 0 -0.622505 -1.449955 -1.909824 6 1 0 -0.622426 1.449737 -1.909979 7 1 0 -3.557659 0.000086 0.244794 8 8 0 -1.936186 1.166919 -0.342523 9 8 0 -1.936248 -1.166898 -0.342397 10 6 0 0.812625 0.731067 1.525125 11 6 0 1.491244 1.421009 0.596524 12 6 0 1.491136 -1.420978 0.596741 13 6 0 0.812568 -0.730843 1.525236 14 1 0 0.234325 1.226013 2.302156 15 1 0 0.234228 -1.225627 2.302341 16 6 0 2.303536 0.771445 -0.484055 17 1 0 1.942397 1.137389 -1.467502 18 1 0 3.350376 1.133881 -0.398843 19 6 0 2.303484 -0.771642 -0.483932 20 1 0 1.942332 -1.137718 -1.467325 21 1 0 3.350298 -1.134135 -0.398649 22 1 0 1.491467 -2.509580 0.577432 23 1 0 1.491662 2.509607 0.577051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288941 0.000000 3 C 2.288941 1.345415 0.000000 4 H 1.098209 2.976091 2.976091 0.000000 5 H 3.259380 1.067223 2.245052 3.874983 0.000000 6 H 3.259380 2.245052 1.067224 3.874982 2.899692 7 H 1.096859 3.011219 3.011219 1.868766 3.919200 8 O 1.458308 2.260558 1.403627 2.083559 3.321178 9 O 1.458308 1.403627 2.260558 2.083559 2.064672 10 C 3.557817 3.725307 3.451208 2.979351 4.314549 11 C 4.211824 3.854952 3.322180 3.914897 4.357998 12 C 4.211766 3.322171 3.854913 3.914822 3.278900 13 C 3.557780 3.451223 3.725267 2.979298 3.791595 14 H 3.548750 4.326054 3.926322 2.770402 5.063175 15 H 3.548688 3.926333 4.326003 2.770307 4.304260 16 C 4.903719 3.792317 3.507926 4.817487 3.940704 17 H 4.903521 3.537117 3.074128 5.050448 3.669975 18 H 5.973580 4.891269 4.568706 5.817665 4.974238 19 C 4.903698 3.507924 3.792307 4.817458 3.324858 20 H 4.903502 3.074125 3.537123 5.050420 2.621390 21 H 5.973552 4.568703 4.891263 5.817625 4.262224 22 H 4.691644 3.711839 4.531061 4.431455 3.431928 23 H 4.691738 4.531112 3.711868 4.431575 5.131509 6 7 8 9 10 6 H 0.000000 7 H 3.919201 0.000000 8 O 2.064672 2.082215 0.000000 9 O 3.321178 2.082215 2.333818 0.000000 10 C 3.791544 4.612263 3.351722 3.827038 0.000000 11 C 3.278870 5.256821 3.562815 4.396196 1.341210 12 C 4.357958 5.256769 4.396131 3.562793 2.439995 13 C 4.314492 4.612231 3.826967 3.351744 1.461910 14 H 4.304203 4.484951 3.421833 4.175054 1.087741 15 H 5.063109 4.484895 4.174959 3.421850 2.183405 16 C 3.324845 5.956495 4.260478 4.664013 2.502249 17 H 2.621386 5.871630 4.038547 4.649676 3.224484 18 H 4.262212 7.029986 5.286965 5.765862 3.209999 19 C 3.940696 5.956476 4.663992 4.260468 2.918408 20 H 3.669994 5.871615 4.649671 4.038527 3.704505 21 H 4.974239 7.029961 5.765840 5.286947 3.690484 22 H 5.131467 5.648252 5.109968 3.794485 3.443943 23 H 3.431911 5.648340 3.794545 5.110053 2.126768 11 12 13 14 15 11 C 0.000000 12 C 2.841987 0.000000 13 C 2.439995 1.341210 0.000000 14 H 2.127687 3.390366 2.183405 0.000000 15 H 3.390366 2.127687 1.087741 2.451640 0.000000 16 C 1.499801 2.575817 2.918408 3.500177 4.004290 17 H 2.131708 3.318129 3.704495 4.139527 4.765858 18 H 2.128278 3.312894 3.690494 4.124762 4.751215 19 C 2.575817 1.499801 2.502249 4.004290 3.500177 20 H 3.318137 2.131709 3.224490 4.765869 4.139533 21 H 3.312885 2.128277 3.209992 4.751204 4.124756 22 H 3.930635 1.088773 2.126768 4.302294 2.490883 23 H 1.088773 3.930635 3.443943 2.490883 4.302294 16 17 18 19 20 16 C 0.000000 17 H 1.109731 0.000000 18 H 1.111078 1.767610 0.000000 19 C 1.543087 2.177658 2.175831 0.000000 20 H 2.177657 2.275107 2.878263 1.109731 0.000000 21 H 2.175831 2.878273 2.268016 1.111078 1.767611 22 H 3.542787 4.205410 4.205170 2.192326 2.503261 23 H 2.192326 2.503266 2.509942 3.542787 4.205420 21 22 23 21 H 0.000000 22 H 2.509947 0.000000 23 H 4.205161 5.019187 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573056 0.8213793 0.7921317 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2362453156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557163131227E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205141 0.000000003 -0.000052319 2 6 -0.000492850 -0.000000120 -0.000272349 3 6 -0.000492859 0.000000122 -0.000272356 4 1 -0.000002553 0.000000000 -0.000021839 5 1 -0.000049781 0.000001094 -0.000027520 6 1 -0.000049784 -0.000001094 -0.000027521 7 1 -0.000008449 0.000000001 0.000015809 8 8 -0.000471915 -0.000005567 -0.000218092 9 8 -0.000471891 0.000005571 -0.000218079 10 6 0.000370334 -0.000000218 0.000189603 11 6 0.000355494 0.000000429 0.000176837 12 6 0.000355516 -0.000000431 0.000176849 13 6 0.000370341 0.000000213 0.000189607 14 1 0.000033853 -0.000000192 0.000017629 15 1 0.000033853 0.000000191 0.000017629 16 6 0.000288960 0.000000560 0.000128642 17 1 0.000018722 -0.000000570 0.000013908 18 1 0.000023365 0.000000071 0.000004188 19 6 0.000288985 -0.000000562 0.000128659 20 1 0.000018727 0.000000568 0.000013908 21 1 0.000023368 -0.000000070 0.000004192 22 1 0.000031854 0.000000185 0.000016308 23 1 0.000031851 -0.000000185 0.000016306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492859 RMS 0.000174296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005927551 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.79837 # 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 -2.471870 0.000062 0.351913 2 6 0 -1.107454 -0.672777 -1.358294 3 6 0 -1.107418 0.672645 -1.358367 4 1 0 -2.071706 0.000107 1.374662 5 1 0 -0.637977 -1.449911 -1.919230 6 1 0 -0.637899 1.449694 -1.919385 7 1 0 -3.563919 0.000086 0.249532 8 8 0 -1.945746 1.166910 -0.346932 9 8 0 -1.945808 -1.166889 -0.346806 10 6 0 0.822668 0.731062 1.530224 11 6 0 1.500836 1.421003 0.601310 12 6 0 1.500727 -1.420973 0.601527 13 6 0 0.822611 -0.730838 1.530335 14 1 0 0.245246 1.225938 2.307948 15 1 0 0.245149 -1.225552 2.308133 16 6 0 2.311376 0.771442 -0.480556 17 1 0 1.948097 1.137269 -1.463299 18 1 0 3.358319 1.133984 -0.397406 19 6 0 2.311324 -0.771639 -0.480432 20 1 0 1.948034 -1.137599 -1.463122 21 1 0 3.358242 -1.134238 -0.397210 22 1 0 1.501696 -2.509588 0.582664 23 1 0 1.501890 2.509615 0.582282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288920 0.000000 3 C 2.288920 1.345422 0.000000 4 H 1.098247 2.975165 2.975164 0.000000 5 H 3.259398 1.067237 2.245036 3.873997 0.000000 6 H 3.259398 2.245036 1.067237 3.873997 2.899605 7 H 1.096838 3.011987 3.011987 1.868855 3.920096 8 O 1.458329 2.260539 1.403599 2.083550 3.321164 9 O 1.458329 1.403600 2.260539 2.083550 2.064713 10 C 3.574459 3.746955 3.474565 2.989296 4.334612 11 C 4.226543 3.876486 3.347142 3.921743 4.378332 12 C 4.226485 3.347134 3.876448 3.921669 3.305921 13 C 3.574423 3.474579 3.746915 2.989245 3.814431 14 H 3.565328 4.344681 3.946859 2.782436 5.080284 15 H 3.565265 3.946870 4.344630 2.782341 4.324447 16 C 4.916042 3.813737 3.531072 4.821638 3.962685 17 H 4.911654 3.552982 3.092420 5.050344 3.686347 18 H 5.986514 4.912313 4.591197 5.823321 4.996283 19 C 4.916022 3.531071 3.813729 4.821610 3.350906 20 H 4.911637 3.092419 3.552991 5.050317 2.644433 21 H 5.986487 4.591194 4.912308 5.823281 4.287885 22 H 4.705403 3.734816 4.549910 4.437908 3.458408 23 H 4.705496 4.549960 3.734845 4.438026 5.149218 6 7 8 9 10 6 H 0.000000 7 H 3.920096 0.000000 8 O 2.064713 2.082242 0.000000 9 O 3.321165 2.082242 2.333799 0.000000 10 C 3.814380 4.627812 3.373099 3.845766 0.000000 11 C 3.305891 5.272048 3.583665 4.413101 1.341198 12 C 4.378293 5.271997 4.413037 3.583643 2.439979 13 C 4.334557 4.627780 3.845697 3.373120 1.461901 14 H 4.324391 4.499948 3.442720 4.192142 1.087738 15 H 5.080219 4.499892 4.192048 3.442736 2.183348 16 C 3.350893 5.970520 4.277539 4.679597 2.502223 17 H 2.644428 5.882966 4.050823 4.660278 3.223783 18 H 4.287873 7.044262 5.304407 5.781897 3.210549 19 C 3.962679 5.970502 4.679577 4.277529 2.918381 20 H 3.686368 5.882953 4.660275 4.050805 3.703845 21 H 4.996285 7.044237 5.781876 5.304389 3.691000 22 H 5.149177 5.663028 5.125002 3.814713 3.443946 23 H 3.458392 5.663116 3.814773 5.125085 2.126778 11 12 13 14 15 11 C 0.000000 12 C 2.841977 0.000000 13 C 2.439979 1.341198 0.000000 14 H 2.127715 3.390316 2.183348 0.000000 15 H 3.390317 2.127714 1.087737 2.451490 0.000000 16 C 1.499780 2.575798 2.918381 3.500173 4.004255 17 H 2.131469 3.317868 3.703834 4.138825 4.765150 18 H 2.128393 3.313052 3.691011 4.125363 4.751754 19 C 2.575798 1.499780 2.502222 4.004255 3.500173 20 H 3.317878 2.131469 3.223789 4.765162 4.138830 21 H 3.313043 2.128392 3.210543 4.751742 4.125356 22 H 3.930636 1.088778 2.126778 4.302258 2.490964 23 H 1.088778 3.930635 3.443946 2.490964 4.302258 16 17 18 19 20 16 C 0.000000 17 H 1.109769 0.000000 18 H 1.111053 1.767729 0.000000 19 C 1.543080 2.177588 2.175887 0.000000 20 H 2.177588 2.274868 2.878322 1.109768 0.000000 21 H 2.175888 2.878332 2.268221 1.111053 1.767729 22 H 3.542763 4.205330 4.205139 2.192291 2.503360 23 H 2.192291 2.503365 2.509677 3.542763 4.205341 21 22 23 21 H 0.000000 22 H 2.509682 0.000000 23 H 4.205129 5.019203 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544498 0.8139871 0.7858304 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7247745834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558174025056E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-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 -0.000181650 0.000000003 -0.000049352 2 6 -0.000428454 -0.000000143 -0.000234699 3 6 -0.000428464 0.000000146 -0.000234706 4 1 -0.000003674 0.000000000 -0.000019379 5 1 -0.000043536 0.000001096 -0.000023473 6 1 -0.000043537 -0.000001096 -0.000023474 7 1 -0.000007107 0.000000000 0.000012547 8 8 -0.000406894 -0.000005106 -0.000187071 9 8 -0.000406872 0.000005111 -0.000187059 10 6 0.000322217 -0.000000131 0.000164558 11 6 0.000307699 0.000000353 0.000152173 12 6 0.000307715 -0.000000357 0.000152182 13 6 0.000322220 0.000000128 0.000164559 14 1 0.000029451 -0.000000149 0.000015243 15 1 0.000029450 0.000000148 0.000015242 16 6 0.000251370 0.000000549 0.000111513 17 1 0.000016681 -0.000000486 0.000012073 18 1 0.000020230 0.000000024 0.000003829 19 6 0.000251396 -0.000000551 0.000111531 20 1 0.000016687 0.000000483 0.000012073 21 1 0.000020234 -0.000000022 0.000003834 22 1 0.000027420 0.000000169 0.000013929 23 1 0.000027418 -0.000000169 0.000013927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428464 RMS 0.000151032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006219892 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.05626 # 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 -2.477672 0.000063 0.350400 2 6 0 -1.120741 -0.672781 -1.365726 3 6 0 -1.120706 0.672649 -1.365799 4 1 0 -2.071879 0.000107 1.370965 5 1 0 -0.653506 -1.449871 -1.928617 6 1 0 -0.653428 1.449654 -1.928773 7 1 0 -3.570238 0.000086 0.253897 8 8 0 -1.955265 1.166902 -0.351285 9 8 0 -1.955326 -1.166880 -0.351158 10 6 0 0.832736 0.731058 1.535321 11 6 0 1.510411 1.420998 0.606061 12 6 0 1.510303 -1.420968 0.606279 13 6 0 0.832679 -0.730834 1.535431 14 1 0 0.256184 1.225865 2.313728 15 1 0 0.256087 -1.225479 2.313913 16 6 0 2.319252 0.771439 -0.477051 17 1 0 1.953927 1.137158 -1.459115 18 1 0 3.366291 1.134079 -0.395883 19 6 0 2.319201 -0.771636 -0.476927 20 1 0 1.953867 -1.137489 -1.458938 21 1 0 3.366216 -1.134332 -0.395684 22 1 0 1.511853 -2.509594 0.587820 23 1 0 1.512047 2.509621 0.587438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288901 0.000000 3 C 2.288901 1.345429 0.000000 4 H 1.098281 2.974378 2.974377 0.000000 5 H 3.259418 1.067251 2.245023 3.873172 0.000000 6 H 3.259418 2.245023 1.067251 3.873172 2.899525 7 H 1.096820 3.012634 3.012634 1.868936 3.920851 8 O 1.458350 2.260521 1.403572 2.083543 3.321153 9 O 1.458350 1.403572 2.260521 2.083544 2.064751 10 C 3.591266 3.768675 3.497977 2.999682 4.354794 11 C 4.241370 3.898053 3.372097 3.928970 4.398752 12 C 4.241314 3.372089 3.898016 3.928896 3.332957 13 C 3.591230 3.497991 3.768636 2.999630 3.837368 14 H 3.582069 4.363389 3.967467 2.794845 5.097509 15 H 3.582006 3.967477 4.363339 2.794751 4.344740 16 C 4.928506 3.835240 3.554285 4.826193 3.984790 17 H 4.920000 3.569059 3.110923 5.050678 3.702952 18 H 5.999570 4.933437 4.613762 5.829351 5.018450 19 C 4.928486 3.554285 3.835233 4.826166 3.377039 20 H 4.919986 3.110925 3.569071 5.050654 2.667690 21 H 5.999543 4.613761 4.933433 5.829312 4.313654 22 H 4.719221 3.757762 4.568770 4.444666 3.484860 23 H 4.719314 4.568818 3.757790 4.444783 5.166984 6 7 8 9 10 6 H 0.000000 7 H 3.920851 0.000000 8 O 2.064751 2.082269 0.000000 9 O 3.321153 2.082269 2.333782 0.000000 10 C 3.837318 4.643549 3.394435 3.864487 0.000000 11 C 3.332928 5.287344 3.604439 4.429979 1.341187 12 C 4.398715 5.287293 4.429916 3.604418 2.439965 13 C 4.354740 4.643518 3.864419 3.394456 1.461892 14 H 4.344686 4.515190 3.463564 4.209231 1.087734 15 H 5.097444 4.515134 4.209138 3.463579 2.183292 16 C 3.377026 5.984594 4.294613 4.695204 2.502199 17 H 2.667683 5.894382 4.063244 4.671019 3.223140 18 H 4.313640 7.058583 5.321844 5.797933 3.211055 19 C 3.984785 5.984576 4.695186 4.294603 2.918357 20 H 3.702977 5.894371 4.671019 4.063228 3.703240 21 H 5.018454 7.058559 5.797914 5.321827 3.691473 22 H 5.166946 5.677821 5.139985 3.834826 3.443949 23 H 3.484843 5.677908 3.834885 5.140068 2.126789 11 12 13 14 15 11 C 0.000000 12 C 2.841966 0.000000 13 C 2.439965 1.341187 0.000000 14 H 2.127743 3.390269 2.183292 0.000000 15 H 3.390269 2.127742 1.087734 2.451344 0.000000 16 C 1.499761 2.575781 2.918357 3.500171 4.004224 17 H 2.131250 3.317630 3.703229 4.138182 4.764499 18 H 2.128499 3.313199 3.691485 4.125916 4.752249 19 C 2.575781 1.499761 2.502199 4.004223 3.500171 20 H 3.317640 2.131251 3.223147 4.764513 4.138188 21 H 3.313188 2.128498 3.211047 4.752236 4.125909 22 H 3.930635 1.088783 2.126789 4.302223 2.491043 23 H 1.088783 3.930635 3.443949 2.491043 4.302223 16 17 18 19 20 16 C 0.000000 17 H 1.109804 0.000000 18 H 1.111030 1.767837 0.000000 19 C 1.543074 2.177525 2.175940 0.000000 20 H 2.177525 2.274648 2.878377 1.109804 0.000000 21 H 2.175940 2.878388 2.268411 1.111030 1.767837 22 H 3.542742 4.205256 4.205112 2.192258 2.503451 23 H 2.192258 2.503456 2.509434 3.542741 4.205267 21 22 23 21 H 0.000000 22 H 2.509440 0.000000 23 H 4.205100 5.019215 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516685 0.8066725 0.7795648 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2165031623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559047650076E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-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 -0.000158744 0.000000003 -0.000045265 2 6 -0.000370487 -0.000000160 -0.000201096 3 6 -0.000370496 0.000000163 -0.000201100 4 1 -0.000004287 0.000000000 -0.000017218 5 1 -0.000037929 0.000001108 -0.000019861 6 1 -0.000037931 -0.000001108 -0.000019861 7 1 -0.000005695 0.000000000 0.000009999 8 8 -0.000348409 -0.000004760 -0.000159516 9 8 -0.000348387 0.000004764 -0.000159505 10 6 0.000278001 -0.000000066 0.000141525 11 6 0.000264504 0.000000295 0.000130059 12 6 0.000264516 -0.000000299 0.000130065 13 6 0.000278000 0.000000062 0.000141523 14 1 0.000025386 -0.000000109 0.000013042 15 1 0.000025386 0.000000109 0.000013043 16 6 0.000217569 0.000000524 0.000096310 17 1 0.000014823 -0.000000412 0.000010419 18 1 0.000017429 -0.000000013 0.000003522 19 6 0.000217598 -0.000000526 0.000096330 20 1 0.000014830 0.000000409 0.000010419 21 1 0.000017434 0.000000014 0.000003529 22 1 0.000023445 0.000000151 0.000011819 23 1 0.000023443 -0.000000151 0.000011817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370496 RMS 0.000130017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006655443 at pt 143 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.31416 # 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 -2.483552 0.000063 0.348817 2 6 0 -1.134070 -0.672784 -1.373150 3 6 0 -1.134035 0.672652 -1.373223 4 1 0 -2.072365 0.000108 1.367253 5 1 0 -0.669114 -1.449835 -1.938006 6 1 0 -0.669037 1.449618 -1.938163 7 1 0 -3.576590 0.000086 0.257975 8 8 0 -1.964738 1.166895 -0.355581 9 8 0 -1.964799 -1.166873 -0.355454 10 6 0 0.842809 0.731054 1.540400 11 6 0 1.519967 1.420993 0.610776 12 6 0 1.519859 -1.420963 0.610994 13 6 0 0.842752 -0.730830 1.540511 14 1 0 0.267106 1.225795 2.319473 15 1 0 0.267008 -1.225409 2.319657 16 6 0 2.327177 0.771436 -0.473529 17 1 0 1.959913 1.137057 -1.454945 18 1 0 3.374307 1.134167 -0.394247 19 6 0 2.327128 -0.771633 -0.473405 20 1 0 1.959856 -1.137389 -1.454767 21 1 0 3.374233 -1.134419 -0.394046 22 1 0 1.521939 -2.509599 0.592901 23 1 0 1.522132 2.509626 0.592519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288885 0.000000 3 C 2.288885 1.345436 0.000000 4 H 1.098311 2.973716 2.973716 0.000000 5 H 3.259441 1.067265 2.245013 3.872491 0.000000 6 H 3.259441 2.245013 1.067265 3.872490 2.899452 7 H 1.096806 3.013175 3.013175 1.869008 3.921482 8 O 1.458370 2.260503 1.403545 2.083539 3.321143 9 O 1.458370 1.403545 2.260503 2.083539 2.064785 10 C 3.608171 3.790460 3.521438 3.010399 4.375100 11 C 4.256270 3.919665 3.397056 3.936498 4.419278 12 C 4.256214 3.397049 3.919630 3.936425 3.360036 13 C 3.608136 3.521451 3.790421 3.010348 3.860413 14 H 3.598892 4.382164 3.988128 2.807518 5.114844 15 H 3.598829 3.988137 4.382113 2.807424 4.365133 16 C 4.941092 3.856853 3.577596 4.831086 4.007055 17 H 4.928559 3.585379 3.129674 5.051407 3.719830 18 H 6.012724 4.954673 4.636436 5.835684 5.040784 19 C 4.941073 3.577597 3.856848 4.831059 3.403304 20 H 4.928549 3.129680 3.585396 5.051386 2.691213 21 H 6.012698 4.636437 4.954672 5.835644 4.339580 22 H 4.733069 3.780692 4.587653 4.451659 3.511311 23 H 4.733160 4.587700 3.780719 4.451775 5.184828 6 7 8 9 10 6 H 0.000000 7 H 3.921482 0.000000 8 O 2.064785 2.082296 0.000000 9 O 3.321143 2.082296 2.333769 0.000000 10 C 3.860365 4.659401 3.415703 3.883176 0.000000 11 C 3.360007 5.302672 3.625132 4.446824 1.341179 12 C 4.419242 5.302622 4.446763 3.625111 2.439953 13 C 4.375047 4.659369 3.883108 3.415723 1.461884 14 H 4.365080 4.530578 3.484324 4.226286 1.087731 15 H 5.114780 4.530521 4.226193 3.484338 2.183239 16 C 3.403290 5.998711 4.311709 4.710843 2.502177 17 H 2.691203 5.905900 4.075828 4.681916 3.222554 18 H 4.339564 7.072941 5.339286 5.813978 3.211517 19 C 4.007053 5.998695 4.710827 4.311700 2.918335 20 H 3.719860 5.905893 4.681920 4.075816 3.702688 21 H 5.040791 7.072918 5.813961 5.339270 3.691907 22 H 5.184791 5.692600 5.154915 3.854819 3.443951 23 H 3.511295 5.692686 3.854878 5.154996 2.126800 11 12 13 14 15 11 C 0.000000 12 C 2.841956 0.000000 13 C 2.439953 1.341179 0.000000 14 H 2.127770 3.390224 2.183239 0.000000 15 H 3.390225 2.127770 1.087731 2.451204 0.000000 16 C 1.499744 2.575765 2.918335 3.500171 4.004195 17 H 2.131051 3.317411 3.702675 4.137596 4.763905 18 H 2.128595 3.313333 3.691920 4.126423 4.752702 19 C 2.575765 1.499744 2.502177 4.004195 3.500171 20 H 3.317422 2.131051 3.222561 4.763920 4.137603 21 H 3.313322 2.128594 3.211509 4.752687 4.126416 22 H 3.930633 1.088788 2.126800 4.302189 2.491121 23 H 1.088788 3.930633 3.443951 2.491121 4.302189 16 17 18 19 20 16 C 0.000000 17 H 1.109837 0.000000 18 H 1.111009 1.767936 0.000000 19 C 1.543069 2.177467 2.175988 0.000000 20 H 2.177467 2.274446 2.878427 1.109837 0.000000 21 H 2.175988 2.878439 2.268586 1.111009 1.767936 22 H 3.542721 4.205186 4.205087 2.192227 2.503533 23 H 2.192227 2.503539 2.509212 3.542721 4.205199 21 22 23 21 H 0.000000 22 H 2.509218 0.000000 23 H 4.205074 5.019225 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489608 0.7994375 0.7733377 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7116022007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559797430216E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136700 0.000000002 -0.000040460 2 6 -0.000318494 -0.000000175 -0.000171173 3 6 -0.000318503 0.000000179 -0.000171178 4 1 -0.000004520 0.000000000 -0.000015342 5 1 -0.000032923 0.000001134 -0.000016638 6 1 -0.000032925 -0.000001135 -0.000016638 7 1 -0.000004236 0.000000000 0.000008024 8 8 -0.000295888 -0.000004520 -0.000135065 9 8 -0.000295867 0.000004525 -0.000135055 10 6 0.000237547 -0.000000014 0.000120453 11 6 0.000225592 0.000000256 0.000110292 12 6 0.000225598 -0.000000259 0.000110295 13 6 0.000237544 0.000000010 0.000120449 14 1 0.000021649 -0.000000074 0.000011027 15 1 0.000021647 0.000000074 0.000011026 16 6 0.000187254 0.000000485 0.000082835 17 1 0.000013131 -0.000000347 0.000008929 18 1 0.000014937 -0.000000036 0.000003258 19 6 0.000187288 -0.000000486 0.000082860 20 1 0.000013140 0.000000342 0.000008928 21 1 0.000014943 0.000000039 0.000003267 22 1 0.000019892 0.000000133 0.000009952 23 1 0.000019892 -0.000000134 0.000009953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318503 RMS 0.000111087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007281648 at pt 143 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.57205 # 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 -2.489472 0.000063 0.347197 2 6 0 -1.147459 -0.672787 -1.380579 3 6 0 -1.147425 0.672656 -1.380652 4 1 0 -2.073067 0.000108 1.363540 5 1 0 -0.684834 -1.449802 -1.947424 6 1 0 -0.684759 1.449585 -1.947581 7 1 0 -3.582941 0.000086 0.261852 8 8 0 -1.974162 1.166889 -0.359818 9 8 0 -1.974222 -1.166868 -0.359691 10 6 0 0.852862 0.731050 1.545446 11 6 0 1.529499 1.420988 0.615454 12 6 0 1.529392 -1.420958 0.615671 13 6 0 0.852805 -0.730826 1.545557 14 1 0 0.277972 1.225728 2.325155 15 1 0 0.277873 -1.225342 2.325338 16 6 0 2.335167 0.771433 -0.469978 17 1 0 1.966086 1.136963 -1.450781 18 1 0 3.382380 1.134249 -0.392470 19 6 0 2.335120 -0.771631 -0.469852 20 1 0 1.966036 -1.137297 -1.450603 21 1 0 3.382308 -1.134498 -0.392263 22 1 0 1.531952 -2.509603 0.597908 23 1 0 1.532146 2.509630 0.597526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288872 0.000000 3 C 2.288872 1.345443 0.000000 4 H 1.098337 2.973168 2.973168 0.000000 5 H 3.259465 1.067280 2.245005 3.871939 0.000000 6 H 3.259465 2.245005 1.067280 3.871939 2.899387 7 H 1.096794 3.013621 3.013621 1.869073 3.922002 8 O 1.458389 2.260487 1.403519 2.083537 3.321134 9 O 1.458389 1.403519 2.260487 2.083537 2.064817 10 C 3.625099 3.812305 3.544942 3.021329 4.395540 11 C 4.271197 3.941339 3.422041 3.944239 4.439938 12 C 4.271141 3.422033 3.941304 3.944167 3.387195 13 C 3.625062 3.544954 3.812267 3.021278 3.883578 14 H 3.615705 4.400986 4.008822 2.820326 5.132289 15 H 3.615641 4.008829 4.400935 2.820231 4.385622 16 C 4.953780 3.878615 3.601046 4.836245 4.029533 17 H 4.937334 3.601984 3.148722 5.052485 3.737029 18 H 6.025954 4.976061 4.659260 5.842238 5.063342 19 C 4.953763 3.601048 3.878613 4.836219 3.429760 20 H 4.937329 3.148734 3.602008 5.052469 2.715069 21 H 6.025930 4.659264 4.976063 5.842199 4.365729 22 H 4.746907 3.803623 4.606575 4.458812 3.537801 23 H 4.746999 4.606621 3.803651 4.458928 5.202775 6 7 8 9 10 6 H 0.000000 7 H 3.922002 0.000000 8 O 2.064817 2.082324 0.000000 9 O 3.321135 2.082324 2.333757 0.000000 10 C 3.883531 4.675283 3.436867 3.901800 0.000000 11 C 3.387168 5.317992 3.645733 4.463627 1.341171 12 C 4.439904 5.317941 4.463567 3.645711 2.439941 13 C 4.395487 4.675251 3.901733 3.436885 1.461876 14 H 4.385571 4.545994 3.504947 4.243264 1.087727 15 H 5.132225 4.545936 4.243171 3.504958 2.183188 16 C 3.429745 6.012866 4.328838 4.726522 2.502158 17 H 2.715054 5.917542 4.088600 4.692988 3.222020 18 H 4.365710 7.087323 5.356741 5.830042 3.211938 19 C 4.029534 6.012851 4.726508 4.328831 2.918315 20 H 3.737065 5.917540 4.693000 4.088593 3.702187 21 H 5.063352 7.087301 5.830027 5.356727 3.692301 22 H 5.202739 5.707329 5.169785 3.874686 3.443955 23 H 3.537786 5.707416 3.874746 5.169866 2.126811 11 12 13 14 15 11 C 0.000000 12 C 2.841947 0.000000 13 C 2.439941 1.341171 0.000000 14 H 2.127798 3.390182 2.183188 0.000000 15 H 3.390182 2.127798 1.087727 2.451070 0.000000 16 C 1.499728 2.575751 2.918316 3.500172 4.004168 17 H 2.130870 3.317211 3.702172 4.137064 4.763362 18 H 2.128684 3.313457 3.692316 4.126887 4.753115 19 C 2.575750 1.499728 2.502158 4.004168 3.500172 20 H 3.317224 2.130871 3.222029 4.763380 4.137073 21 H 3.313443 2.128682 3.211928 4.753097 4.126878 22 H 3.930631 1.088792 2.126811 4.302156 2.491195 23 H 1.088792 3.930631 3.443955 2.491196 4.302156 16 17 18 19 20 16 C 0.000000 17 H 1.109868 0.000000 18 H 1.110989 1.768027 0.000000 19 C 1.543064 2.177415 2.176033 0.000000 20 H 2.177415 2.274260 2.878471 1.109868 0.000000 21 H 2.176033 2.878486 2.268747 1.110989 1.768027 22 H 3.542701 4.205120 4.205066 2.192199 2.503606 23 H 2.192199 2.503614 2.509010 3.542701 4.205136 21 22 23 21 H 0.000000 22 H 2.509017 0.000000 23 H 4.205051 5.019232 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463257 0.7922840 0.7671524 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2102587013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560435832488E-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=1.08D-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 -0.000115724 0.000000002 -0.000035263 2 6 -0.000272052 -0.000000189 -0.000144593 3 6 -0.000272061 0.000000194 -0.000144597 4 1 -0.000004473 0.000000000 -0.000013745 5 1 -0.000028479 0.000001179 -0.000013761 6 1 -0.000028481 -0.000001179 -0.000013762 7 1 -0.000002742 0.000000000 0.000006509 8 8 -0.000248819 -0.000004388 -0.000113418 9 8 -0.000248797 0.000004393 -0.000113409 10 6 0.000200714 0.000000017 0.000101284 11 6 0.000190665 0.000000234 0.000092694 12 6 0.000190663 -0.000000237 0.000092694 13 6 0.000200704 -0.000000021 0.000101275 14 1 0.000018228 -0.000000043 0.000009195 15 1 0.000018225 0.000000042 0.000009193 16 6 0.000160132 0.000000434 0.000070911 17 1 0.000011593 -0.000000288 0.000007585 18 1 0.000012730 -0.000000050 0.000003027 19 6 0.000160175 -0.000000434 0.000070942 20 1 0.000011604 0.000000282 0.000007582 21 1 0.000012738 0.000000054 0.000003039 22 1 0.000016728 0.000000115 0.000008309 23 1 0.000016729 -0.000000115 0.000008310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272061 RMS 0.000094094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008175282 at pt 191 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.82995 # 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 -2.495380 0.000063 0.345576 2 6 0 -1.160933 -0.672791 -1.388035 3 6 0 -1.160899 0.672659 -1.388109 4 1 0 -2.073877 0.000108 1.359840 5 1 0 -0.700711 -1.449772 -1.956907 6 1 0 -0.700637 1.449556 -1.957064 7 1 0 -3.589248 0.000086 0.265630 8 8 0 -1.983527 1.166885 -0.363992 9 8 0 -1.983586 -1.166863 -0.363864 10 6 0 0.862864 0.731046 1.550437 11 6 0 1.539003 1.420983 0.620091 12 6 0 1.538896 -1.420954 0.620308 13 6 0 0.862806 -0.730823 1.550547 14 1 0 0.288735 1.225665 2.330739 15 1 0 0.288634 -1.225279 2.330920 16 6 0 2.343242 0.771431 -0.466382 17 1 0 1.972485 1.136876 -1.446618 18 1 0 3.390528 1.134325 -0.390513 19 6 0 2.343197 -0.771629 -0.466254 20 1 0 1.972445 -1.137214 -1.446438 21 1 0 3.390460 -1.134571 -0.390297 22 1 0 1.541891 -2.509606 0.602839 23 1 0 1.542085 2.509632 0.602459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288862 0.000000 3 C 2.288862 1.345450 0.000000 4 H 1.098361 2.972722 2.972722 0.000000 5 H 3.259492 1.067295 2.244999 3.871504 0.000000 6 H 3.259492 2.244999 1.067295 3.871503 2.899328 7 H 1.096786 3.013982 3.013982 1.869130 3.922424 8 O 1.458408 2.260472 1.403493 2.083537 3.321128 9 O 1.458408 1.403493 2.260472 2.083537 2.064846 10 C 3.641955 3.834206 3.568484 3.032333 4.416130 11 C 4.286097 3.963095 3.447075 3.952090 4.460771 12 C 4.286041 3.447067 3.963060 3.952018 3.414485 13 C 3.641918 3.568495 3.834168 3.032282 3.906879 14 H 3.632392 4.419837 4.029527 2.833120 5.149842 15 H 3.632325 4.029531 4.419784 2.833024 4.406207 16 C 4.966543 3.900573 3.624685 4.841587 4.052291 17 H 4.946325 3.618928 3.168125 5.053859 3.754614 18 H 6.039229 4.997651 4.682288 5.848923 5.086196 19 C 4.966529 3.624690 3.900574 4.841564 3.456487 20 H 4.946329 3.168147 3.618962 5.053851 2.739349 21 H 6.039207 4.682297 4.997657 5.848885 4.392187 22 H 4.760691 3.826582 4.625555 4.466037 3.564381 23 H 4.760783 4.625602 3.826611 4.466153 5.220860 6 7 8 9 10 6 H 0.000000 7 H 3.922424 0.000000 8 O 2.064846 2.082351 0.000000 9 O 3.321128 2.082351 2.333747 0.000000 10 C 3.906835 4.691091 3.457880 3.920317 0.000000 11 C 3.414460 5.333250 3.666225 4.480374 1.341164 12 C 4.460738 5.333199 4.480314 3.666202 2.439931 13 C 4.416078 4.691058 3.920251 3.457896 1.461870 14 H 4.406160 4.561302 3.525366 4.260108 1.087724 15 H 5.149778 4.561240 4.260013 3.525373 2.183140 16 C 3.456470 6.027044 4.346010 4.742250 2.502141 17 H 2.739326 5.929331 4.101587 4.704261 3.221536 18 H 4.392162 7.101711 5.374219 5.846133 3.212321 19 C 4.052296 6.027032 4.742240 4.346004 2.918298 20 H 3.754662 5.929339 4.704283 4.101588 3.701733 21 H 5.086211 7.101691 5.846121 5.374208 3.692657 22 H 5.220823 5.721962 5.184584 3.894414 3.443958 23 H 3.564369 5.722050 3.894476 5.184665 2.126822 11 12 13 14 15 11 C 0.000000 12 C 2.841937 0.000000 13 C 2.439931 1.341164 0.000000 14 H 2.127825 3.390142 2.183140 0.000000 15 H 3.390142 2.127825 1.087723 2.450943 0.000000 16 C 1.499714 2.575737 2.918298 3.500174 4.004144 17 H 2.130706 3.317028 3.701714 4.136584 4.762869 18 H 2.128764 3.313570 3.692678 4.127308 4.753491 19 C 2.575737 1.499714 2.502141 4.004144 3.500174 20 H 3.317045 2.130707 3.221548 4.762892 4.136594 21 H 3.313553 2.128762 3.212308 4.753467 4.127297 22 H 3.930628 1.088796 2.126822 4.302125 2.491267 23 H 1.088796 3.930628 3.443958 2.491267 4.302125 16 17 18 19 20 16 C 0.000000 17 H 1.109897 0.000000 18 H 1.110970 1.768109 0.000000 19 C 1.543060 2.177368 2.176074 0.000000 20 H 2.177367 2.274090 2.878511 1.109897 0.000000 21 H 2.176074 2.878530 2.268895 1.110971 1.768109 22 H 3.542683 4.205058 4.205049 2.192172 2.503672 23 H 2.192172 2.503681 2.508825 3.542683 4.205078 21 22 23 21 H 0.000000 22 H 2.508835 0.000000 23 H 4.205029 5.019238 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437623 0.7852147 0.7610127 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7127022359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560974442565E-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 -0.000095943 0.000000001 -0.000029928 2 6 -0.000230772 -0.000000207 -0.000121039 3 6 -0.000230780 0.000000212 -0.000121043 4 1 -0.000004232 0.000000000 -0.000012432 5 1 -0.000024566 0.000001248 -0.000011186 6 1 -0.000024568 -0.000001248 -0.000011187 7 1 -0.000001207 0.000000000 0.000005361 8 8 -0.000206729 -0.000004368 -0.000094330 9 8 -0.000206708 0.000004373 -0.000094321 10 6 0.000167349 0.000000036 0.000083961 11 6 0.000159439 0.000000231 0.000077093 12 6 0.000159427 -0.000000234 0.000077087 13 6 0.000167329 -0.000000039 0.000083946 14 1 0.000015114 -0.000000015 0.000007542 15 1 0.000015109 0.000000013 0.000007540 16 6 0.000135930 0.000000371 0.000060378 17 1 0.000010192 -0.000000234 0.000006372 18 1 0.000010784 -0.000000055 0.000002822 19 6 0.000135988 -0.000000370 0.000060421 20 1 0.000010208 0.000000225 0.000006368 21 1 0.000010796 0.000000059 0.000002839 22 1 0.000013919 0.000000096 0.000006868 23 1 0.000013921 -0.000000097 0.000006869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230780 RMS 0.000078902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009466080 at pt 192 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.08784 # 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 -2.501214 0.000063 0.343998 2 6 0 -1.174524 -0.672794 -1.395546 3 6 0 -1.174491 0.672663 -1.395620 4 1 0 -2.074656 0.000108 1.356169 5 1 0 -0.716806 -1.449746 -1.966503 6 1 0 -0.716734 1.449530 -1.966661 7 1 0 -3.595455 0.000086 0.269430 8 8 0 -1.992817 1.166881 -0.368093 9 8 0 -1.992875 -1.166859 -0.367965 10 6 0 0.872776 0.731043 1.555348 11 6 0 1.548471 1.420979 0.624685 12 6 0 1.548363 -1.420949 0.624902 13 6 0 0.872716 -0.730820 1.555456 14 1 0 0.299333 1.225605 2.336185 15 1 0 0.299226 -1.225219 2.336362 16 6 0 2.351425 0.771429 -0.462721 17 1 0 1.979158 1.136795 -1.442444 18 1 0 3.398773 1.134396 -0.388329 19 6 0 2.351385 -0.771627 -0.462589 20 1 0 1.979133 -1.137140 -1.442264 21 1 0 3.398711 -1.134636 -0.388098 22 1 0 1.551748 -2.509608 0.607696 23 1 0 1.551946 2.509634 0.607318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288855 0.000000 3 C 2.288855 1.345457 0.000000 4 H 1.098381 2.972368 2.972368 0.000000 5 H 3.259520 1.067311 2.244995 3.871173 0.000000 6 H 3.259520 2.244995 1.067311 3.871173 2.899276 7 H 1.096779 3.014269 3.014269 1.869180 3.922758 8 O 1.458426 2.260457 1.403467 2.083540 3.321122 9 O 1.458426 1.403467 2.260457 2.083540 2.064873 10 C 3.658622 3.856160 3.592064 3.043238 4.436896 11 C 4.300900 3.984962 3.472194 3.959923 4.481830 12 C 4.300843 3.472184 3.984928 3.959851 3.441976 13 C 3.658583 3.592071 3.856121 3.043185 3.930348 14 H 3.648811 4.438692 4.050218 2.845716 5.167510 15 H 3.648739 4.050216 4.438636 2.845615 4.426893 16 C 4.979348 3.922787 3.648580 4.847008 4.075417 17 H 4.955529 3.636278 3.187963 5.055463 3.772672 18 H 6.052509 5.019509 4.705589 5.855622 5.109443 19 C 4.979338 3.648590 3.922794 4.846988 3.483589 20 H 4.955550 3.188002 3.636331 5.055469 2.764171 21 H 6.052489 4.705606 5.019522 5.855584 4.419065 22 H 4.774357 3.849600 4.644620 4.473220 3.591120 23 H 4.774452 4.644670 3.849634 4.473337 5.239130 6 7 8 9 10 6 H 0.000000 7 H 3.922758 0.000000 8 O 2.064873 2.082377 0.000000 9 O 3.321123 2.082377 2.333740 0.000000 10 C 3.930307 4.706695 3.478679 3.938670 0.000000 11 C 3.441954 5.348376 3.686584 4.497043 1.341159 12 C 4.481798 5.348324 4.496983 3.686558 2.439922 13 C 4.436845 4.706660 3.938604 3.478692 1.461864 14 H 4.426852 4.576325 3.545493 4.276743 1.087720 15 H 5.167443 4.576257 4.276644 3.545493 2.183095 16 C 3.483569 6.041225 4.363230 4.758033 2.502126 17 H 2.764134 5.941290 4.114817 4.715758 3.221098 18 H 4.419031 7.116076 5.391726 5.862257 3.212667 19 C 4.075429 6.041217 4.758028 4.363228 2.918282 20 H 3.772738 5.941314 4.715797 4.114833 3.701325 21 H 5.109468 7.116060 5.862249 5.391720 3.692978 22 H 5.239093 5.736436 5.199296 3.913981 3.443961 23 H 3.591114 5.736527 3.914047 5.199379 2.126833 11 12 13 14 15 11 C 0.000000 12 C 2.841928 0.000000 13 C 2.439922 1.341159 0.000000 14 H 2.127851 3.390105 2.183095 0.000000 15 H 3.390105 2.127850 1.087720 2.450824 0.000000 16 C 1.499700 2.575724 2.918283 3.500176 4.004122 17 H 2.130558 3.316860 3.701298 4.136150 4.762421 18 H 2.128836 3.313675 3.693006 4.127690 4.753831 19 C 2.575724 1.499700 2.502126 4.004121 3.500176 20 H 3.316884 2.130560 3.221115 4.762454 4.136165 21 H 3.313651 2.128834 3.212650 4.753799 4.127675 22 H 3.930624 1.088800 2.126833 4.302096 2.491336 23 H 1.088800 3.930624 3.443961 2.491336 4.302096 16 17 18 19 20 16 C 0.000000 17 H 1.109924 0.000000 18 H 1.110953 1.768183 0.000000 19 C 1.543056 2.177324 2.176111 0.000000 20 H 2.177324 2.273934 2.878546 1.109924 0.000000 21 H 2.176112 2.878572 2.269032 1.110953 1.768183 22 H 3.542666 4.204998 4.205036 2.192146 2.503729 23 H 2.192146 2.503742 2.508657 3.542666 4.205025 21 22 23 21 H 0.000000 22 H 2.508670 0.000000 23 H 4.205009 5.019242 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412691 0.7782334 0.7549236 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2192493819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561424038412E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077410 0.000000003 -0.000024661 2 6 -0.000194300 -0.000000229 -0.000100216 3 6 -0.000194311 0.000000236 -0.000100223 4 1 -0.000003871 0.000000000 -0.000011425 5 1 -0.000021161 0.000001352 -0.000008866 6 1 -0.000021163 -0.000001352 -0.000008866 7 1 0.000000396 0.000000000 0.000004508 8 8 -0.000169190 -0.000004483 -0.000077605 9 8 -0.000169166 0.000004488 -0.000077595 10 6 0.000137307 0.000000035 0.000068428 11 6 0.000131643 0.000000247 0.000063341 12 6 0.000131615 -0.000000252 0.000063325 13 6 0.000137271 -0.000000039 0.000068402 14 1 0.000012295 0.000000010 0.000006068 15 1 0.000012285 -0.000000011 0.000006063 16 6 0.000114384 0.000000299 0.000051097 17 1 0.000008916 -0.000000185 0.000005278 18 1 0.000009078 -0.000000051 0.000002635 19 6 0.000114472 -0.000000296 0.000051161 20 1 0.000008940 0.000000172 0.000005271 21 1 0.000009095 0.000000058 0.000002659 22 1 0.000011433 0.000000077 0.000005609 23 1 0.000011441 -0.000000079 0.000005614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194311 RMS 0.000065385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011383968 at pt 288 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.34574 # 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 -2.506885 0.000063 0.342521 2 6 0 -1.188276 -0.672797 -1.403149 3 6 0 -1.188244 0.672667 -1.403224 4 1 0 -2.075227 0.000109 1.352548 5 1 0 -0.733203 -1.449723 -1.976281 6 1 0 -0.733133 1.449507 -1.976441 7 1 0 -3.601480 0.000086 0.273405 8 8 0 -2.002008 1.166878 -0.372111 9 8 0 -2.002064 -1.166856 -0.371982 10 6 0 0.882549 0.731041 1.560147 11 6 0 1.557891 1.420974 0.629234 12 6 0 1.557779 -1.420945 0.629449 13 6 0 0.882484 -0.730818 1.560253 14 1 0 0.309687 1.225549 2.341440 15 1 0 0.309569 -1.225164 2.341609 16 6 0 2.359741 0.771427 -0.458970 17 1 0 1.986159 1.136717 -1.438250 18 1 0 3.407138 1.134465 -0.385862 19 6 0 2.359710 -0.771625 -0.458832 20 1 0 1.986168 -1.137074 -1.438067 21 1 0 3.407089 -1.134692 -0.385600 22 1 0 1.561515 -2.509609 0.612474 23 1 0 1.561722 2.509636 0.612103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288850 0.000000 3 C 2.288850 1.345464 0.000000 4 H 1.098400 2.972095 2.972095 0.000000 5 H 3.259551 1.067326 2.244993 3.870935 0.000000 6 H 3.259551 2.244993 1.067326 3.870935 2.899230 7 H 1.096775 3.014491 3.014491 1.869224 3.923015 8 O 1.458444 2.260444 1.403442 2.083545 3.321119 9 O 1.458444 1.403442 2.260444 2.083545 2.064897 10 C 3.674942 3.878170 3.615682 3.053816 4.457882 11 C 4.315506 4.006981 3.497442 3.967566 4.503190 12 C 4.315447 3.497427 4.006945 3.967492 3.469763 13 C 3.674899 3.615684 3.878128 3.053760 3.954029 14 H 3.664774 4.457529 4.070870 2.857871 5.185308 15 H 3.664689 4.070856 4.457463 2.857759 4.447694 16 C 4.992138 3.945338 3.672814 4.852368 4.099030 17 H 4.964934 3.654123 3.208333 5.057201 3.791316 18 H 6.065730 5.041717 4.729251 5.862180 5.133214 19 C 4.992136 3.672834 3.945356 4.852354 3.511208 20 H 4.964988 3.208406 3.654212 5.057237 2.789696 21 H 6.065717 4.729285 5.041744 5.862142 4.446519 22 H 4.787819 3.872721 4.663806 4.480210 3.618113 23 H 4.787921 4.663862 3.872764 4.480332 5.257654 6 7 8 9 10 6 H 0.000000 7 H 3.923015 0.000000 8 O 2.064897 2.082404 0.000000 9 O 3.321119 2.082404 2.333734 0.000000 10 C 3.953996 4.721919 3.499177 3.956782 0.000000 11 C 3.469748 5.363268 3.706769 4.513599 1.341154 12 C 4.503158 5.363213 4.513539 3.706739 2.439913 13 C 4.457829 4.721879 3.956713 3.499183 1.461859 14 H 4.447666 4.590834 3.565212 4.293070 1.087716 15 H 5.185234 4.590753 4.292963 3.565196 2.183053 16 C 3.511179 6.055370 4.380500 4.773872 2.502112 17 H 2.789630 5.953436 4.128321 4.727504 3.220702 18 H 4.446464 7.130370 5.409261 5.878413 3.212983 19 C 4.099054 6.055370 4.773877 4.380506 2.918268 20 H 3.791417 5.953493 4.727579 4.128368 3.700962 21 H 5.133254 7.130361 5.878413 5.409266 3.693264 22 H 5.257613 5.750657 5.213891 3.933349 3.443965 23 H 3.618120 5.750757 3.933426 5.213979 2.126844 11 12 13 14 15 11 C 0.000000 12 C 2.841918 0.000000 13 C 2.439913 1.341154 0.000000 14 H 2.127875 3.390070 2.183053 0.000000 15 H 3.390070 2.127875 1.087716 2.450713 0.000000 16 C 1.499688 2.575712 2.918269 3.500178 4.004101 17 H 2.130424 3.316703 3.700919 4.135760 4.762013 18 H 2.128902 3.313774 3.693307 4.128035 4.754143 19 C 2.575712 1.499688 2.502112 4.004101 3.500178 20 H 3.316740 2.130427 3.220727 4.762064 4.135782 21 H 3.313737 2.128899 3.212956 4.754091 4.128012 22 H 3.930620 1.088804 2.126844 4.302070 2.491401 23 H 1.088803 3.930620 3.443965 2.491401 4.302070 16 17 18 19 20 16 C 0.000000 17 H 1.109950 0.000000 18 H 1.110937 1.768250 0.000000 19 C 1.543053 2.177285 2.176145 0.000000 20 H 2.177284 2.273791 2.878573 1.109950 0.000000 21 H 2.176146 2.878613 2.269157 1.110938 1.768250 22 H 3.542649 4.204936 4.205030 2.192122 2.503777 23 H 2.192122 2.503797 2.508504 3.542649 4.204978 21 22 23 21 H 0.000000 22 H 2.508524 0.000000 23 H 4.204987 5.019245 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388430 0.7713466 0.7488928 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7303844875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561794666667E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060122 0.000000003 -0.000019638 2 6 -0.000162351 -0.000000260 -0.000081840 3 6 -0.000162363 0.000000269 -0.000081846 4 1 -0.000003457 0.000000000 -0.000010776 5 1 -0.000018253 0.000001508 -0.000006743 6 1 -0.000018256 -0.000001509 -0.000006743 7 1 0.000002130 0.000000000 0.000003889 8 8 -0.000135783 -0.000004774 -0.000063100 9 8 -0.000135752 0.000004780 -0.000063085 10 6 0.000110451 0.000000019 0.000054642 11 6 0.000107027 0.000000279 0.000051305 12 6 0.000106968 -0.000000285 0.000051272 13 6 0.000110380 -0.000000025 0.000054589 14 1 0.000009764 0.000000032 0.000004767 15 1 0.000009747 -0.000000033 0.000004758 16 6 0.000095242 0.000000219 0.000042933 17 1 0.000007748 -0.000000140 0.000004295 18 1 0.000007585 -0.000000039 0.000002457 19 6 0.000095387 -0.000000211 0.000043041 20 1 0.000007789 0.000000119 0.000004282 21 1 0.000007616 0.000000050 0.000002499 22 1 0.000009246 0.000000058 0.000004517 23 1 0.000009259 -0.000000060 0.000004526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162363 RMS 0.000053434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014354415 at pt 385 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.60363 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001296 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 -2.365163 0.000058 0.323589 2 6 0 -0.571884 -0.706777 -0.948494 3 6 0 -0.571838 0.706654 -0.948564 4 1 0 -2.199460 0.000108 1.408892 5 1 0 -0.272084 -1.407682 -1.706449 6 1 0 -0.271952 1.407456 -1.706579 7 1 0 -3.410752 0.000073 -0.009008 8 8 0 -1.711181 1.163852 -0.248730 9 8 0 -1.711253 -1.163837 -0.248611 10 6 0 0.636735 0.698457 1.451489 11 6 0 1.016005 1.352767 0.274073 12 6 0 1.015868 -1.352740 0.274261 13 6 0 0.636674 -0.698229 1.451590 14 1 0 0.187050 1.252150 2.270445 15 1 0 0.186933 -1.251763 2.270623 16 6 0 2.119584 0.771295 -0.578354 17 1 0 2.060172 1.156421 -1.613414 18 1 0 3.090860 1.137652 -0.183451 19 6 0 2.119518 -0.771489 -0.578237 20 1 0 2.060097 -1.156765 -1.613243 21 1 0 3.090750 -1.137871 -0.183251 22 1 0 0.872331 -2.428986 0.184957 23 1 0 0.872586 2.429018 0.184623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309472 0.000000 3 C 2.309473 1.413431 0.000000 4 H 1.097881 2.950587 2.950587 0.000000 5 H 3.237864 1.075009 2.265978 3.924539 0.000000 6 H 3.237883 2.265974 1.075008 3.924549 2.815138 7 H 1.097214 3.072693 3.072695 1.864851 3.835925 8 O 1.452466 2.299331 1.413118 2.083369 3.287664 9 O 1.452467 1.413118 2.299334 2.083370 2.062998 10 C 3.281967 3.032385 2.687186 2.921217 3.903120 11 C 3.642056 2.873637 2.105600 3.668340 3.633418 12 C 3.641959 2.105553 2.873537 3.668232 2.363272 13 C 3.281923 2.687208 3.032315 2.921157 3.361901 14 H 3.445544 3.843819 3.351940 2.829366 4.806371 15 H 3.445459 3.351943 3.843734 2.829246 4.006508 16 C 4.639101 3.092846 2.717532 4.816432 3.426458 17 H 4.967167 3.292620 2.751689 5.349380 3.467376 18 H 5.596373 4.171678 3.766498 5.640660 4.484154 19 C 4.639066 2.717521 3.092805 4.816390 2.719809 20 H 4.967140 2.751673 3.292598 5.349344 2.347491 21 H 5.596316 3.766474 4.171633 5.640589 3.701565 22 H 4.049795 2.517234 3.633556 4.102977 2.435193 23 H 4.049960 3.633684 2.517342 4.103158 4.427944 6 7 8 9 10 6 H 0.000000 7 H 3.835954 0.000000 8 O 2.063020 2.073738 0.000000 9 O 3.287676 2.073739 2.327689 0.000000 10 C 3.361813 4.359237 2.935992 3.445508 0.000000 11 C 2.363220 4.637467 2.783264 3.747591 1.399384 12 C 3.633303 4.637382 3.747473 2.783212 2.395207 13 C 3.903017 4.359201 3.445412 2.936024 1.396686 14 H 4.006436 4.439345 3.155523 3.973184 1.086040 15 H 4.806262 4.439273 3.973056 3.155532 2.162558 16 C 2.719749 5.612802 3.864908 4.304507 2.514837 17 H 2.347446 5.817411 4.010677 4.633567 3.410211 18 H 3.701515 6.602687 4.802556 5.325541 2.981383 19 C 3.426381 5.612772 4.304460 3.864893 2.911902 20 H 3.467332 5.817390 4.633540 4.010655 3.854918 21 H 4.484081 6.602637 5.325482 4.802519 3.473711 22 H 4.427819 4.927753 4.446471 2.909208 3.382382 23 H 2.435200 4.927905 2.909346 4.446631 2.157642 11 12 13 14 15 11 C 0.000000 12 C 2.705507 0.000000 13 C 2.395208 1.399384 0.000000 14 H 2.163976 3.384840 2.162560 0.000000 15 H 3.384841 2.163976 1.086039 2.503913 0.000000 16 C 1.510837 2.540996 2.911905 3.475855 3.993065 17 H 2.165975 3.309045 3.854909 4.313017 4.939040 18 H 2.135561 3.273705 3.473736 3.803528 4.490498 19 C 2.540991 1.510843 2.514834 3.993061 3.475852 20 H 3.309054 2.165985 3.410218 4.939050 4.313025 21 H 3.273682 2.135561 2.981355 4.490468 3.803501 22 H 3.785531 1.089442 2.157641 4.285981 2.491109 23 H 1.089443 3.785533 3.382386 2.491111 4.285984 16 17 18 19 20 16 C 0.000000 17 H 1.105985 0.000000 18 H 1.110650 1.762800 0.000000 19 C 1.542784 2.189053 2.178114 0.000000 20 H 2.189052 2.313186 2.893290 1.105987 0.000000 21 H 2.178115 2.893308 2.275523 1.110649 1.762805 22 H 3.518534 4.183330 4.216456 2.210257 2.502570 23 H 2.210245 2.502559 2.593037 3.518528 4.183341 21 22 23 21 H 0.000000 22 H 2.593056 0.000000 23 H 4.216430 4.858004 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574645 1.0844913 0.9968594 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3040409020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= -0.012767 0.000000 -0.007454 Rot= 0.999999 0.000000 0.001651 0.000000 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737275607531E-02 A.U. after 18 cycles NFock= 17 Conv=0.52D-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 0.000657321 -0.000001150 -0.000321813 2 6 0.010724849 -0.007325234 0.009145435 3 6 0.010720104 0.007329232 0.009137652 4 1 0.000007610 0.000000017 -0.000017597 5 1 -0.001151099 0.000729402 -0.000910366 6 1 -0.001154544 -0.000728656 -0.000910446 7 1 0.000063327 0.000000100 -0.000045159 8 8 -0.000029419 -0.000485747 -0.000693481 9 8 -0.000033160 0.000487326 -0.000691631 10 6 -0.001373280 -0.005119659 0.003355470 11 6 -0.010154919 -0.002752690 -0.011337891 12 6 -0.010153547 0.002749794 -0.011345367 13 6 -0.001376471 0.005120972 0.003356230 14 1 0.000800114 0.000160895 0.000281243 15 1 0.000800706 -0.000161035 0.000281497 16 6 0.000700164 0.000108340 0.000140651 17 1 0.000225651 -0.000029701 -0.000025949 18 1 -0.000087636 0.000049678 0.000176945 19 6 0.000698366 -0.000110341 0.000141018 20 1 0.000225583 0.000029743 -0.000024391 21 1 -0.000087466 -0.000049679 0.000176624 22 1 -0.000009776 0.000073670 0.000066259 23 1 -0.000012478 -0.000075277 0.000065067 ------------------------------------------------------------------- Cartesian Forces: Max 0.011345367 RMS 0.003941440 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 = 0.000017861 at pt 42 Maximum DWI gradient std dev = 0.026872384 at pt 31 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.25788 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364365 0.000057 0.323206 2 6 0 -0.559434 -0.714945 -0.937646 3 6 0 -0.559394 0.714825 -0.937724 4 1 0 -2.199359 0.000109 1.408650 5 1 0 -0.287494 -1.399932 -1.722002 6 1 0 -0.287392 1.399716 -1.722141 7 1 0 -3.409936 0.000074 -0.009638 8 8 0 -1.711254 1.163439 -0.249332 9 8 0 -1.711328 -1.163423 -0.249212 10 6 0 0.635192 0.692585 1.455264 11 6 0 1.004061 1.349464 0.260983 12 6 0 1.003925 -1.349440 0.261166 13 6 0 0.635129 -0.692357 1.455363 14 1 0 0.198127 1.254859 2.274986 15 1 0 0.198016 -1.254474 2.275166 16 6 0 2.120457 0.771424 -0.578169 17 1 0 2.063313 1.155904 -1.613946 18 1 0 3.089843 1.138381 -0.181119 19 6 0 2.120390 -0.771619 -0.578052 20 1 0 2.063237 -1.156251 -1.613771 21 1 0 3.089735 -1.138599 -0.180922 22 1 0 0.872518 -2.428512 0.186060 23 1 0 0.872745 2.428534 0.185713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314898 0.000000 3 C 2.314900 1.429770 0.000000 4 H 1.097914 2.950552 2.950556 0.000000 5 H 3.233610 1.076277 2.271831 3.926362 0.000000 6 H 3.233620 2.271834 1.076275 3.926368 2.799647 7 H 1.097271 3.081852 3.081851 1.864682 3.826467 8 O 1.451830 2.308417 1.414893 2.083383 3.281268 9 O 1.451828 1.414897 2.308423 2.083383 2.062122 10 C 3.280013 3.022298 2.674681 2.918282 3.914715 11 C 3.629196 2.853597 2.069797 3.660573 3.627606 12 C 3.629100 2.069740 2.853505 3.660468 2.367122 13 C 3.279967 2.674693 3.022237 2.918221 3.383422 14 H 3.456926 3.843830 3.344695 2.841280 4.822827 15 H 3.456847 3.344694 3.843758 2.841167 4.029172 16 C 4.639085 3.085503 2.704456 4.816969 3.438222 17 H 4.969193 3.291848 2.744161 5.351852 3.474230 18 H 5.594507 4.162256 3.750837 5.639032 4.497084 19 C 4.639049 2.704437 3.085470 4.816926 2.738851 20 H 4.969164 2.744139 3.291832 5.351815 2.365805 21 H 5.594452 3.750806 4.162219 5.638963 3.721411 22 H 4.048971 2.499903 3.632331 4.102359 2.458517 23 H 4.049109 3.632428 2.499986 4.102517 4.432007 6 7 8 9 10 6 H 0.000000 7 H 3.826479 0.000000 8 O 2.062129 2.072774 0.000000 9 O 3.281278 2.072774 2.326861 0.000000 10 C 3.383356 4.357587 2.938223 3.443277 0.000000 11 C 2.367099 4.623577 2.769109 3.734734 1.412041 12 C 3.627515 4.623493 3.734617 2.769058 2.394096 13 C 3.914632 4.357550 3.443178 2.938254 1.384942 14 H 4.029111 4.451080 3.166429 3.983175 1.085874 15 H 4.822738 4.451015 3.983052 3.166444 2.157406 16 C 2.738825 5.612794 3.865724 4.305162 2.519341 17 H 2.365791 5.819468 4.013675 4.635698 3.416759 18 H 3.721393 6.600930 4.801647 5.324864 2.983588 19 C 3.438176 5.612764 4.305114 3.865709 2.912745 20 H 3.474215 5.819447 4.635671 4.013654 3.857005 21 H 4.497042 6.600882 5.324805 4.801612 3.472049 22 H 4.431924 4.927042 4.446072 2.909669 3.377639 23 H 2.458515 4.927163 2.909773 4.446206 2.163726 11 12 13 14 15 11 C 0.000000 12 C 2.698904 0.000000 13 C 2.394094 1.412046 0.000000 14 H 2.171333 3.389270 2.157406 0.000000 15 H 3.389268 2.171336 1.085873 2.509333 0.000000 16 C 1.511505 2.539526 2.912749 3.474127 3.992689 17 H 2.162138 3.303801 3.856999 4.314221 4.941098 18 H 2.142544 3.276572 3.472074 3.795793 4.485728 19 C 2.539521 1.511509 2.519337 3.992685 3.474122 20 H 3.303811 2.162142 3.416764 4.941106 4.314225 21 H 3.276549 2.142545 2.983564 4.485702 3.795765 22 H 3.781008 1.089635 2.163728 4.287847 2.489514 23 H 1.089634 3.781004 3.377637 2.489515 4.287846 16 17 18 19 20 16 C 0.000000 17 H 1.106311 0.000000 18 H 1.109962 1.762686 0.000000 19 C 1.543043 2.188991 2.178416 0.000000 20 H 2.188990 2.312156 2.893397 1.106311 0.000000 21 H 2.178415 2.893414 2.276980 1.109962 1.762687 22 H 3.518663 4.184024 4.215931 2.210508 2.505166 23 H 2.210502 2.505157 2.591252 3.518656 4.184030 21 22 23 21 H 0.000000 22 H 2.591255 0.000000 23 H 4.215911 4.857046 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604600 1.0871083 0.9990466 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4188397978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= -0.000035 0.000000 -0.000187 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112125947934E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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=1.25D-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=9.65D-08 Max=9.95D-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 0.001486231 -0.000000263 -0.000690338 2 6 0.021924063 -0.014027530 0.018844306 3 6 0.021919549 0.014031538 0.018836179 4 1 0.000018204 0.000000062 -0.000032488 5 1 -0.002285140 0.001353947 -0.001990091 6 1 -0.002286691 -0.001353765 -0.001990644 7 1 0.000130383 0.000000022 -0.000097228 8 8 -0.000059631 -0.000992744 -0.001419841 9 8 -0.000060267 0.000993893 -0.001419836 10 6 -0.002610563 -0.008986069 0.006250211 11 6 -0.021218063 -0.005914233 -0.022618305 12 6 -0.021218031 0.005910475 -0.022621483 13 6 -0.002611115 0.008986272 0.006247857 14 1 0.001692106 0.000392756 0.000634725 15 1 0.001692318 -0.000392947 0.000634781 16 6 0.001437733 0.000198321 0.000265608 17 1 0.000491504 -0.000087237 -0.000079083 18 1 -0.000188684 0.000129972 0.000379920 19 6 0.001437614 -0.000199291 0.000265717 20 1 0.000491549 0.000087046 -0.000079054 21 1 -0.000188681 -0.000129938 0.000379883 22 1 0.000003559 0.000134686 0.000149982 23 1 0.000002054 -0.000134976 0.000149224 ------------------------------------------------------------------- Cartesian Forces: Max 0.022621483 RMS 0.007944118 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 = 0.000013113 at pt 13 Maximum DWI gradient std dev = 0.010875607 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.51572 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363472 0.000057 0.322807 2 6 0 -0.546806 -0.722907 -0.926715 3 6 0 -0.546768 0.722790 -0.926798 4 1 0 -2.199225 0.000109 1.408423 5 1 0 -0.302672 -1.391322 -1.736341 6 1 0 -0.302578 1.391106 -1.736484 7 1 0 -3.409018 0.000074 -0.010329 8 8 0 -1.711265 1.163000 -0.249941 9 8 0 -1.711339 -1.162983 -0.249822 10 6 0 0.633711 0.687560 1.458809 11 6 0 0.991750 1.346054 0.247961 12 6 0 0.991613 -1.346032 0.248143 13 6 0 0.633648 -0.687332 1.458907 14 1 0 0.209867 1.257796 2.279610 15 1 0 0.209756 -1.257412 2.279790 16 6 0 2.121258 0.771527 -0.578013 17 1 0 2.066745 1.155272 -1.614520 18 1 0 3.088467 1.139352 -0.178409 19 6 0 2.121191 -0.771723 -0.577895 20 1 0 2.066670 -1.155620 -1.614345 21 1 0 3.088358 -1.139570 -0.178212 22 1 0 0.872569 -2.427816 0.187028 23 1 0 0.872787 2.427836 0.186677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320400 0.000000 3 C 2.320403 1.445697 0.000000 4 H 1.097971 2.950612 2.950617 0.000000 5 H 3.228454 1.077902 2.276930 3.927153 0.000000 6 H 3.228463 2.276933 1.077899 3.927159 2.782428 7 H 1.097336 3.091072 3.091070 1.864526 3.816344 8 O 1.451155 2.317463 1.417030 2.083409 3.273847 9 O 1.451152 1.417035 2.317469 2.083409 2.060635 10 C 3.278150 3.012269 2.661934 2.915588 3.925245 11 C 3.615913 2.833306 2.033607 3.652473 3.620250 12 C 3.615816 2.033546 2.833218 3.652369 2.369684 13 C 3.278102 2.661941 3.012211 2.915527 3.403220 14 H 3.468869 3.843990 3.337631 2.853851 4.838221 15 H 3.468791 3.337628 3.843922 2.853740 4.050904 16 C 4.638905 3.077904 2.691168 4.817425 3.448924 17 H 4.971376 3.291092 2.736869 5.354539 3.480535 18 H 5.592212 4.152491 3.734774 5.636984 4.509022 19 C 4.638869 2.691146 3.077874 4.817383 2.756994 20 H 4.971348 2.736847 3.291079 5.354502 2.384160 21 H 5.592157 3.734740 4.152458 5.636915 3.740352 22 H 4.047834 2.482290 3.630625 4.101529 2.480899 23 H 4.047964 3.630713 2.482367 4.101681 4.434599 6 7 8 9 10 6 H 0.000000 7 H 3.816353 0.000000 8 O 2.060640 2.071757 0.000000 9 O 3.273858 2.071756 2.325983 0.000000 10 C 3.403162 4.355991 2.940201 3.441393 0.000000 11 C 2.369671 4.609245 2.754579 3.721525 1.424064 12 C 3.620166 4.609161 3.721408 2.754528 2.393597 13 C 3.925169 4.355954 3.441295 2.940232 1.374892 14 H 4.050849 4.463408 3.177792 3.993648 1.085600 15 H 4.838139 4.463344 3.993527 3.177807 2.153292 16 C 2.756976 5.612607 3.866409 4.305675 2.523586 17 H 2.384154 5.821675 4.016901 4.637955 3.423111 18 H 3.740343 6.598751 4.800323 5.323906 2.985033 19 C 3.448887 5.612577 4.305627 3.866394 2.913807 20 H 3.480527 5.821654 4.637929 4.016880 3.859399 21 H 4.508990 6.598702 5.323848 4.800288 3.470380 22 H 4.434528 4.926011 4.445345 2.909848 3.373433 23 H 2.480895 4.926124 2.909944 4.445472 2.168879 11 12 13 14 15 11 C 0.000000 12 C 2.692087 0.000000 13 C 2.393593 1.424070 0.000000 14 H 2.178698 3.393804 2.153292 0.000000 15 H 3.393800 2.178702 1.085599 2.515208 0.000000 16 C 1.512648 2.538245 2.913811 3.472158 3.992176 17 H 2.158900 3.298779 3.859393 4.315409 4.943188 18 H 2.149590 3.279615 3.470405 3.787113 4.480423 19 C 2.538239 1.512652 2.523583 3.992173 3.472153 20 H 3.298790 2.158904 3.423116 4.943196 4.315412 21 H 3.279591 2.149592 2.985009 4.480398 3.787085 22 H 3.776244 1.090029 2.168881 4.289733 2.487734 23 H 1.090028 3.776239 3.373430 2.487736 4.289731 16 17 18 19 20 16 C 0.000000 17 H 1.106607 0.000000 18 H 1.109266 1.762550 0.000000 19 C 1.543250 2.188805 2.178857 0.000000 20 H 2.188803 2.310892 2.893593 1.106607 0.000000 21 H 2.178856 2.893609 2.278922 1.109266 1.762551 22 H 3.518566 4.184514 4.215262 2.210613 2.507849 23 H 2.210609 2.507841 2.588960 3.518560 4.184519 21 22 23 21 H 0.000000 22 H 2.588958 0.000000 23 H 4.215245 4.855652 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9634857 1.0898257 1.0012667 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5450631862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173418544808E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=9.99D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.66D-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 0.002320254 -0.000000150 -0.001008534 2 6 0.030745198 -0.018572104 0.026417103 3 6 0.030741177 0.018576620 0.026408492 4 1 0.000030567 0.000000065 -0.000045103 5 1 -0.003036932 0.001940320 -0.002580409 6 1 -0.003038263 -0.001940215 -0.002581100 7 1 0.000198332 -0.000000001 -0.000147391 8 8 0.000141264 -0.001449603 -0.001983618 9 8 0.000141338 0.001450796 -0.001983880 10 6 -0.003407222 -0.010454270 0.007913577 11 6 -0.030338574 -0.008582910 -0.031010966 12 6 -0.030338295 0.008578499 -0.031014147 13 6 -0.003407393 0.010454587 0.007910696 14 1 0.002462761 0.000605078 0.000907167 15 1 0.002462849 -0.000605325 0.000907199 16 6 0.001783283 0.000214314 0.000293576 17 1 0.000748671 -0.000141246 -0.000125087 18 1 -0.000339646 0.000227570 0.000613002 19 6 0.001783327 -0.000215253 0.000293554 20 1 0.000748748 0.000141064 -0.000125096 21 1 -0.000339676 -0.000227490 0.000613019 22 1 -0.000030231 0.000206498 0.000164312 23 1 -0.000031535 -0.000206844 0.000163635 ------------------------------------------------------------------- Cartesian Forces: Max 0.031014147 RMS 0.010991222 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 = 0.000017665 at pt 28 Maximum DWI gradient std dev = 0.006636775 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77356 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362447 0.000057 0.322376 2 6 0 -0.533937 -0.730423 -0.915601 3 6 0 -0.533901 0.730307 -0.915687 4 1 0 -2.199055 0.000109 1.408193 5 1 0 -0.317140 -1.381905 -1.749048 6 1 0 -0.317052 1.381690 -1.749194 7 1 0 -3.407974 0.000074 -0.011093 8 8 0 -1.711169 1.162531 -0.250563 9 8 0 -1.711243 -1.162514 -0.250443 10 6 0 0.632338 0.683510 1.461948 11 6 0 0.978925 1.342402 0.235094 12 6 0 0.978788 -1.342381 0.235274 13 6 0 0.632275 -0.683281 1.462045 14 1 0 0.222319 1.260983 2.284236 15 1 0 0.222208 -1.260600 2.284416 16 6 0 2.121931 0.771600 -0.577908 17 1 0 2.070642 1.154551 -1.615153 18 1 0 3.086541 1.140606 -0.175080 19 6 0 2.121864 -0.771796 -0.577791 20 1 0 2.070567 -1.154900 -1.614978 21 1 0 3.086432 -1.140824 -0.174883 22 1 0 0.872226 -2.426801 0.187628 23 1 0 0.872439 2.426820 0.187274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.325862 0.000000 3 C 2.325864 1.460731 0.000000 4 H 1.098042 2.950646 2.950652 0.000000 5 H 3.222405 1.079844 2.280991 3.926797 0.000000 6 H 3.222414 2.280996 1.079841 3.926804 2.763596 7 H 1.097419 3.100298 3.100295 1.864365 3.805733 8 O 1.450437 2.326247 1.419566 2.083441 3.265414 9 O 1.450434 1.419572 2.326254 2.083442 2.058512 10 C 3.276350 3.002023 2.648670 2.913196 3.934202 11 C 3.601982 2.812375 1.996897 3.643826 3.610880 12 C 3.601886 1.996834 2.812291 3.643722 2.370343 13 C 3.276302 2.648674 3.001967 2.913134 3.420612 14 H 3.481356 3.844031 3.330614 2.867107 4.852139 15 H 3.481279 3.330608 3.843966 2.866997 4.071172 16 C 4.638473 3.069812 2.677543 4.817750 3.458065 17 H 4.973847 3.290340 2.729996 5.357580 3.486121 18 H 5.589255 4.142099 3.718123 5.634271 4.519456 19 C 4.638437 2.677519 3.069784 4.817708 2.773592 20 H 4.973819 2.729973 3.290329 5.357544 2.402218 21 H 5.589200 3.718087 4.142069 5.634202 3.757714 22 H 4.046098 2.464165 3.627924 4.100298 2.501422 23 H 4.046222 3.628004 2.464238 4.100444 4.435181 6 7 8 9 10 6 H 0.000000 7 H 3.805740 0.000000 8 O 2.058516 2.070700 0.000000 9 O 3.265425 2.070699 2.325045 0.000000 10 C 3.420560 4.354429 2.941799 3.439834 0.000000 11 C 2.370337 4.594272 2.739493 3.707743 1.435073 12 C 3.610801 4.594188 3.707627 2.739442 2.393532 13 C 3.934131 4.354391 3.439736 2.941829 1.366791 14 H 4.071124 4.476321 3.189557 4.004572 1.085241 15 H 4.852062 4.476258 4.004452 3.189572 2.150400 16 C 2.773582 5.612163 3.866864 4.305955 2.527383 17 H 2.402216 5.824179 4.020481 4.640461 3.429162 18 H 3.757712 6.595940 4.798354 5.322478 2.985282 19 C 3.458034 5.612133 4.305908 3.866849 2.914985 20 H 3.486119 5.824158 4.640436 4.020460 3.862089 21 H 4.519429 6.595891 5.322420 4.798319 3.468427 22 H 4.435118 4.924360 4.444013 2.909405 3.369789 23 H 2.501418 4.924467 2.909495 4.444134 2.172919 11 12 13 14 15 11 C 0.000000 12 C 2.684783 0.000000 13 C 2.393527 1.435079 0.000000 14 H 2.185879 3.398234 2.150401 0.000000 15 H 3.398229 2.185883 1.085240 2.521583 0.000000 16 C 1.514348 2.537116 2.914990 3.469854 3.991451 17 H 2.156513 3.294070 3.862082 4.316579 4.945331 18 H 2.156620 3.282718 3.468453 3.777101 4.474294 19 C 2.537110 1.514352 2.527378 3.991448 3.469849 20 H 3.294080 2.156516 3.429166 4.945339 4.316582 21 H 3.282694 2.156621 2.985258 4.474269 3.777072 22 H 3.771012 1.090684 2.172920 4.291608 2.485774 23 H 1.090683 3.771007 3.369785 2.485776 4.291605 16 17 18 19 20 16 C 0.000000 17 H 1.106868 0.000000 18 H 1.108562 1.762400 0.000000 19 C 1.543396 2.188505 2.179463 0.000000 20 H 2.188504 2.309450 2.893934 1.106868 0.000000 21 H 2.179462 2.893951 2.281430 1.108561 1.762400 22 H 3.518178 4.184770 4.214397 2.210544 2.510606 23 H 2.210540 2.510598 2.586096 3.518172 4.184774 21 22 23 21 H 0.000000 22 H 2.586090 0.000000 23 H 4.214381 4.853622 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667990 1.0927413 1.0035919 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6946800666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000006 0.000000 -0.000112 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250625174471E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.33D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.06D-09 Max=5.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003108971 -0.000000096 -0.001270106 2 6 0.036745025 -0.020587601 0.031595897 3 6 0.036741656 0.020592617 0.031587288 4 1 0.000045022 0.000000064 -0.000055265 5 1 -0.003345669 0.002416054 -0.002668313 6 1 -0.003346951 -0.002416037 -0.002668999 7 1 0.000263654 -0.000000014 -0.000190440 8 8 0.000616841 -0.001818959 -0.002365387 9 8 0.000617368 0.001820218 -0.002365763 10 6 -0.003724510 -0.009908836 0.008213127 11 6 -0.037045639 -0.010717559 -0.036090353 12 6 -0.037044772 0.010712649 -0.036093481 13 6 -0.003724677 0.009909106 0.008210193 14 1 0.003055199 0.000770898 0.001065457 15 1 0.003055205 -0.000771188 0.001065458 16 6 0.001676768 0.000166686 0.000204946 17 1 0.000990918 -0.000179843 -0.000156185 18 1 -0.000536659 0.000331706 0.000875454 19 6 0.001676861 -0.000167621 0.000204863 20 1 0.000991011 0.000179652 -0.000156200 21 1 -0.000536709 -0.000331571 0.000875503 22 1 -0.000138856 0.000308697 0.000091461 23 1 -0.000140057 -0.000309021 0.000090844 ------------------------------------------------------------------- Cartesian Forces: Max 0.037045639 RMS 0.012962314 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 = 0.000015452 at pt 45 Maximum DWI gradient std dev = 0.004608268 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.03140 # 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 -2.361278 0.000057 0.321912 2 6 0 -0.520877 -0.737435 -0.904313 3 6 0 -0.520841 0.737321 -0.904402 4 1 0 -2.198841 0.000110 1.407954 5 1 0 -0.330519 -1.371825 -1.759876 6 1 0 -0.330437 1.371610 -1.760025 7 1 0 -3.406791 0.000074 -0.011930 8 8 0 -1.710934 1.162033 -0.251192 9 8 0 -1.711008 -1.162015 -0.251073 10 6 0 0.631076 0.680333 1.464651 11 6 0 0.965612 1.338507 0.222409 12 6 0 0.965476 -1.338488 0.222589 13 6 0 0.631013 -0.680104 1.464747 14 1 0 0.235447 1.264385 2.288771 15 1 0 0.235337 -1.264004 2.288952 16 6 0 2.122429 0.771642 -0.577861 17 1 0 2.075049 1.153792 -1.615815 18 1 0 3.083976 1.142133 -0.171027 19 6 0 2.122362 -0.771839 -0.577743 20 1 0 2.074974 -1.154142 -1.615641 21 1 0 3.083867 -1.142350 -0.170830 22 1 0 0.871354 -2.425434 0.187733 23 1 0 0.871563 2.425451 0.187377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.331223 0.000000 3 C 2.331226 1.474755 0.000000 4 H 1.098122 2.950613 2.950619 0.000000 5 H 3.215569 1.081977 2.283977 3.925300 0.000000 6 H 3.215577 2.283983 1.081974 3.925308 2.743435 7 H 1.097518 3.109464 3.109460 1.864192 3.794847 8 O 1.449684 2.334690 1.422457 2.083479 3.256087 9 O 1.449681 1.422464 2.334697 2.083479 2.055786 10 C 3.274570 2.991496 2.634876 2.911073 3.941267 11 C 3.587415 2.790822 1.959763 3.634637 3.599349 12 C 3.587320 1.959698 2.790740 3.634534 2.368730 13 C 3.274522 2.634878 2.991442 2.911012 3.435289 14 H 3.494287 3.843839 3.323571 2.880971 4.864305 15 H 3.494210 3.323563 3.843775 2.880861 4.089599 16 C 4.637733 3.061201 2.663585 4.817894 3.465338 17 H 4.976634 3.289651 2.723637 5.360998 3.490881 18 H 5.585528 4.131034 3.700867 5.630769 4.528046 19 C 4.637697 2.663559 3.061175 4.817852 2.788198 20 H 4.976607 2.723614 3.289642 5.360962 2.419625 21 H 5.585472 3.700829 4.131006 5.630700 3.773031 22 H 4.043628 2.445448 3.624084 4.098573 2.519479 23 H 4.043748 3.624158 2.445517 4.098716 4.433520 6 7 8 9 10 6 H 0.000000 7 H 3.794852 0.000000 8 O 2.055790 2.069619 0.000000 9 O 3.256097 2.069618 2.324048 0.000000 10 C 3.435244 4.352862 2.942985 3.438504 0.000000 11 C 2.368730 4.578671 2.723847 3.693385 1.445085 12 C 3.599274 4.578587 3.693270 2.723795 2.393779 13 C 3.941201 4.352824 3.438405 2.943015 1.360437 14 H 4.089557 4.489723 3.201608 4.015833 1.084810 15 H 4.864234 4.489659 4.015713 3.201622 2.148610 16 C 2.788194 5.611405 3.867013 4.305933 2.530677 17 H 2.419628 5.827012 4.024416 4.643243 3.434893 18 H 3.773034 6.592394 4.795621 5.320467 2.984195 19 C 3.465312 5.611375 4.305886 3.866998 2.916181 20 H 3.490883 5.826992 4.643219 4.024396 3.865014 21 H 4.528024 6.592345 5.320409 4.795586 3.466000 22 H 4.433464 4.921938 4.441935 2.908156 3.366606 23 H 2.519476 4.922041 2.908240 4.442052 2.175937 11 12 13 14 15 11 C 0.000000 12 C 2.676995 0.000000 13 C 2.393773 1.445092 0.000000 14 H 2.192826 3.402499 2.148610 0.000000 15 H 3.402493 2.192831 1.084810 2.528389 0.000000 16 C 1.516573 2.536121 2.916185 3.467142 3.990436 17 H 2.155003 3.289733 3.865007 4.317657 4.947472 18 H 2.163520 3.285796 3.466025 3.765590 4.467184 19 C 2.536114 1.516578 2.530672 3.990434 3.467136 20 H 3.289743 2.155007 3.434898 4.947480 4.317659 21 H 3.285771 2.163522 2.984171 4.467158 3.765561 22 H 3.765281 1.091570 2.175938 4.293426 2.483658 23 H 1.091568 3.765276 3.366603 2.483662 4.293423 16 17 18 19 20 16 C 0.000000 17 H 1.107084 0.000000 18 H 1.107858 1.762238 0.000000 19 C 1.543481 2.188124 2.180231 0.000000 20 H 2.188123 2.307934 2.894455 1.107083 0.000000 21 H 2.180230 2.894472 2.284483 1.107857 1.762238 22 H 3.517473 4.184797 4.213305 2.210283 2.513373 23 H 2.210281 2.513364 2.582660 3.517467 4.184801 21 22 23 21 H 0.000000 22 H 2.582651 0.000000 23 H 4.213289 4.850885 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9704824 1.0958858 1.0060488 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8723622446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337579684768E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=2.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.28D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003832812 -0.000000043 -0.001478486 2 6 0.040445313 -0.020812088 0.034885727 3 6 0.040442739 0.020817538 0.034877570 4 1 0.000061503 0.000000061 -0.000063559 5 1 -0.003307118 0.002754996 -0.002428125 6 1 -0.003308381 -0.002755051 -0.002428775 7 1 0.000324261 -0.000000024 -0.000226272 8 8 0.001306163 -0.002105323 -0.002598664 9 8 0.001307061 0.002106647 -0.002599118 10 6 -0.003718349 -0.008406877 0.007609673 11 6 -0.041701416 -0.012349044 -0.038695939 12 6 -0.041699732 0.012343811 -0.038698776 13 6 -0.003718638 0.008406965 0.007606868 14 1 0.003492398 0.000890493 0.001127623 15 1 0.003492334 -0.000890825 0.001127607 16 6 0.001224642 0.000087414 0.000055986 17 1 0.001210190 -0.000197964 -0.000171102 18 1 -0.000757796 0.000428101 0.001148959 19 6 0.001224774 -0.000088340 0.000055869 20 1 0.001210286 0.000197759 -0.000171116 21 1 -0.000757858 -0.000427906 0.001149024 22 1 -0.000302034 0.000422627 -0.000042210 23 1 -0.000303155 -0.000422926 -0.000042766 ------------------------------------------------------------------- Cartesian Forces: Max 0.041701416 RMS 0.014124142 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 = 0.000011424 at pt 45 Maximum DWI gradient std dev = 0.003372521 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28923 # 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 -2.359959 0.000057 0.321417 2 6 0 -0.507687 -0.743922 -0.892874 3 6 0 -0.507652 0.743809 -0.892966 4 1 0 -2.198574 0.000110 1.407701 5 1 0 -0.342517 -1.361249 -1.768736 6 1 0 -0.342439 1.361033 -1.768887 7 1 0 -3.405457 0.000074 -0.012843 8 8 0 -1.710530 1.161504 -0.251826 9 8 0 -1.710603 -1.161486 -0.251707 10 6 0 0.629923 0.677887 1.466912 11 6 0 0.951860 1.334392 0.209923 12 6 0 0.951725 -1.334375 0.210102 13 6 0 0.629860 -0.677658 1.467008 14 1 0 0.249230 1.267965 2.293134 15 1 0 0.249119 -1.267585 2.293314 16 6 0 2.122715 0.771655 -0.577866 17 1 0 2.079978 1.153048 -1.616471 18 1 0 3.080710 1.143907 -0.166178 19 6 0 2.122648 -0.771852 -0.577749 20 1 0 2.079904 -1.153398 -1.616297 21 1 0 3.080601 -1.144123 -0.165980 22 1 0 0.869852 -2.423709 0.187263 23 1 0 0.870056 2.423726 0.186905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.336433 0.000000 3 C 2.336436 1.487731 0.000000 4 H 1.098207 2.950480 2.950487 0.000000 5 H 3.208109 1.084208 2.285938 3.922754 0.000000 6 H 3.208117 2.285944 1.084205 3.922763 2.722282 7 H 1.097632 3.118502 3.118498 1.864004 3.783907 8 O 1.448905 2.342737 1.425638 2.083520 3.246036 9 O 1.448902 1.425644 2.342745 2.083521 2.052545 10 C 3.272767 2.980652 2.620581 2.909172 3.946281 11 C 3.572258 2.768723 1.922323 3.624944 3.585664 12 C 3.572163 1.922258 2.768644 3.624842 2.364653 13 C 3.272719 2.620581 2.980600 2.909111 3.447151 14 H 3.507581 3.843339 3.316450 2.895374 4.874599 15 H 3.507504 3.316440 3.843278 2.895266 4.105978 16 C 4.636641 3.052084 2.649319 4.817811 3.470564 17 H 4.979743 3.289088 2.717861 5.364783 3.494761 18 H 5.580951 4.119293 3.683020 5.626385 4.534587 19 C 4.636605 2.649292 3.052060 4.817769 2.800514 20 H 4.979716 2.717837 3.289080 5.364748 2.436096 21 H 5.580895 3.682980 4.119266 5.626316 3.785988 22 H 4.040337 2.426108 3.619059 4.096292 2.534678 23 H 4.040453 3.619128 2.426174 4.096432 4.429548 6 7 8 9 10 6 H 0.000000 7 H 3.783911 0.000000 8 O 2.052549 2.068529 0.000000 9 O 3.246046 2.068528 2.322990 0.000000 10 C 3.447111 4.351252 2.943750 3.437296 0.000000 11 C 2.364659 4.562482 2.707660 3.678481 1.454189 12 C 3.585594 4.562399 3.678367 2.707609 2.394228 13 C 3.946219 4.351213 3.437198 2.943779 1.355545 14 H 4.105941 4.503534 3.213847 4.027331 1.084325 15 H 4.874531 4.503470 4.027212 3.213861 2.147745 16 C 2.800515 5.610283 3.866788 4.305548 2.533444 17 H 2.436102 5.830177 4.028682 4.646306 3.440305 18 H 3.785996 6.588036 4.792037 5.317784 2.981697 19 C 3.470543 5.610252 4.305501 3.866773 2.917295 20 H 3.494767 5.830158 4.646282 4.028661 3.868104 21 H 4.534570 6.587987 5.317727 4.792002 3.462930 22 H 4.429498 4.918641 4.439023 2.905968 3.363773 23 H 2.534676 4.918740 2.906048 4.439136 2.178081 11 12 13 14 15 11 C 0.000000 12 C 2.668767 0.000000 13 C 2.394221 1.454196 0.000000 14 H 2.199515 3.406566 2.147746 0.000000 15 H 3.406559 2.199520 1.084324 2.535549 0.000000 16 C 1.519272 2.535246 2.917299 3.463944 3.989051 17 H 2.154357 3.285818 3.868097 4.318548 4.949538 18 H 2.170193 3.288776 3.462956 3.752450 4.458957 19 C 2.535239 1.519277 2.533440 3.989049 3.463937 20 H 3.285828 2.154361 3.440309 4.949546 4.318549 21 H 3.288751 2.170195 2.981672 4.458931 3.752420 22 H 3.759065 1.092646 2.178081 4.295151 2.481407 23 H 1.092643 3.759059 3.363769 2.481413 4.295148 16 17 18 19 20 16 C 0.000000 17 H 1.107244 0.000000 18 H 1.107164 1.762072 0.000000 19 C 1.543507 2.187694 2.181148 0.000000 20 H 2.187693 2.306446 2.895180 1.107243 0.000000 21 H 2.181147 2.895197 2.288031 1.107164 1.762072 22 H 3.516453 4.184622 4.211971 2.209836 2.516097 23 H 2.209834 2.516088 2.578680 3.516447 4.184624 21 22 23 21 H 0.000000 22 H 2.578668 0.000000 23 H 4.211957 4.847435 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745799 1.0992764 1.0086553 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0809620535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000064 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429895713107E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.04D-08 Max=8.20D-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 0.004482090 0.000000001 -0.001637282 2 6 0.042373953 -0.019975137 0.036751029 3 6 0.042372259 0.019980964 0.036743641 4 1 0.000079997 0.000000056 -0.000070274 5 1 -0.003032917 0.002960968 -0.002017190 6 1 -0.003034145 -0.002961069 -0.002017776 7 1 0.000379776 -0.000000029 -0.000256040 8 8 0.002139533 -0.002321008 -0.002719425 9 8 0.002140717 0.002322399 -0.002719929 10 6 -0.003529438 -0.006706475 0.006539883 11 6 -0.044688725 -0.013489015 -0.039623169 12 6 -0.044686041 0.013483554 -0.039625477 13 6 -0.003529871 0.006706306 0.006537311 14 1 0.003807581 0.000969379 0.001118012 15 1 0.003807458 -0.000969747 0.001117982 16 6 0.000538817 -0.000000113 -0.000100441 17 1 0.001398880 -0.000195090 -0.000169444 18 1 -0.000984255 0.000507403 0.001415927 19 6 0.000539002 -0.000000789 -0.000100581 20 1 0.001398969 0.000194870 -0.000169450 21 1 -0.000984319 -0.000507145 0.001415995 22 1 -0.000494136 0.000529800 -0.000206405 23 1 -0.000495184 -0.000530084 -0.000206898 ------------------------------------------------------------------- Cartesian Forces: Max 0.044688725 RMS 0.014712510 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 = 0.000008358 at pt 45 Maximum DWI gradient std dev = 0.002541793 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54707 # 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 -2.358481 0.000057 0.320891 2 6 0 -0.494434 -0.749894 -0.881312 3 6 0 -0.494400 0.749784 -0.881405 4 1 0 -2.198241 0.000110 1.407433 5 1 0 -0.352942 -1.350342 -1.775670 6 1 0 -0.352868 1.350126 -1.775824 7 1 0 -3.403959 0.000073 -0.013835 8 8 0 -1.709930 1.160945 -0.252463 9 8 0 -1.710003 -1.160927 -0.252344 10 6 0 0.628873 0.676021 1.468749 11 6 0 0.937727 1.330093 0.197641 12 6 0 0.937592 -1.330077 0.197819 13 6 0 0.628810 -0.675792 1.468844 14 1 0 0.263667 1.271687 2.297257 15 1 0 0.263555 -1.271308 2.297437 16 6 0 2.122756 0.771641 -0.577917 17 1 0 2.085426 1.152367 -1.617081 18 1 0 3.076700 1.145895 -0.160488 19 6 0 2.122690 -0.771838 -0.577800 20 1 0 2.085352 -1.152718 -1.616907 21 1 0 3.076590 -1.146110 -0.160290 22 1 0 0.867656 -2.421652 0.186183 23 1 0 0.867857 2.421667 0.185822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.341450 0.000000 3 C 2.341454 1.499678 0.000000 4 H 1.098294 2.950223 2.950232 0.000000 5 H 3.200209 1.086478 2.286974 3.919311 0.000000 6 H 3.200217 2.286980 1.086475 3.919320 2.700468 7 H 1.097755 3.127348 3.127344 1.863803 3.773115 8 O 1.448108 2.350359 1.429033 2.083565 3.235451 9 O 1.448105 1.429040 2.350367 2.083566 2.048906 10 C 3.270901 2.969485 2.605841 2.907437 3.949223 11 C 3.556568 2.746192 1.884698 3.614796 3.569946 12 C 3.556474 1.884632 2.746115 3.614695 2.358082 13 C 3.270853 2.605840 2.969434 2.907376 3.456259 14 H 3.521182 3.842500 3.309221 2.910272 4.883030 15 H 3.521104 3.309209 3.842440 2.910164 4.120257 16 C 4.635158 3.042500 2.634784 4.817457 3.473688 17 H 4.983158 3.288713 2.712709 5.368910 3.497762 18 H 5.575469 4.106897 3.664611 5.621050 4.538992 19 C 4.635122 2.634756 3.042477 4.817416 2.810394 20 H 4.983132 2.712686 3.288707 5.368875 2.451435 21 H 5.575414 3.664570 4.106871 5.620981 3.796427 22 H 4.036184 2.406160 3.612886 4.093423 2.546847 23 H 4.036297 3.612951 2.406223 4.093559 4.423331 6 7 8 9 10 6 H 0.000000 7 H 3.773116 0.000000 8 O 2.048911 2.067439 0.000000 9 O 3.235459 2.067437 2.321873 0.000000 10 C 3.456225 4.349563 2.944100 3.436114 0.000000 11 C 2.358093 4.545758 2.690965 3.663078 1.462504 12 C 3.569881 4.545676 3.662966 2.690914 2.394786 13 C 3.949165 4.349524 3.436016 2.944128 1.351813 14 H 4.120225 4.517702 3.226208 4.038991 1.083798 15 H 4.882965 4.517638 4.038872 3.226221 2.147620 16 C 2.810399 5.608751 3.866130 4.304749 2.535680 17 H 2.451445 5.833655 4.033235 4.649637 3.445403 18 H 3.796440 6.582808 4.787537 5.314357 2.977759 19 C 3.473670 5.608721 4.304703 3.866115 2.918244 20 H 3.497771 5.833636 4.649614 4.033214 3.871291 21 H 4.538979 6.582759 5.314299 4.787501 3.459082 22 H 4.423286 4.914413 4.435241 2.902767 3.361186 23 H 2.546846 4.914508 2.902843 4.435350 2.179517 11 12 13 14 15 11 C 0.000000 12 C 2.660171 0.000000 13 C 2.394778 1.462511 0.000000 14 H 2.205936 3.410424 2.147620 0.000000 15 H 3.410416 2.205941 1.083798 2.542995 0.000000 16 C 1.522384 2.534482 2.918247 3.460186 3.987221 17 H 2.154534 3.282365 3.871283 4.319154 4.951451 18 H 2.176555 3.291596 3.459108 3.737578 4.449500 19 C 2.534474 1.522390 2.535676 3.987219 3.460179 20 H 3.282374 2.154539 3.445407 4.951460 4.319155 21 H 3.291570 2.176557 2.977735 4.449474 3.737548 22 H 3.752417 1.093874 2.179517 4.296765 2.479037 23 H 1.093872 3.752412 3.361181 2.479044 4.296762 16 17 18 19 20 16 C 0.000000 17 H 1.107343 0.000000 18 H 1.106490 1.761911 0.000000 19 C 1.543479 2.187250 2.182197 0.000000 20 H 2.187249 2.305086 2.896127 1.107343 0.000000 21 H 2.182196 2.896143 2.292005 1.106490 1.761911 22 H 3.515145 4.184297 4.210397 2.209222 2.518751 23 H 2.209221 2.518741 2.574201 3.515139 4.184299 21 22 23 21 H 0.000000 22 H 2.574188 0.000000 23 H 4.210384 4.843319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791013 1.1029216 1.0114223 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3217773035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524447522786E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.45D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005053489 0.000000041 -0.001750985 2 6 0.042889424 -0.018542203 0.037486654 3 6 0.042888682 0.018548361 0.037480266 4 1 0.000100418 0.000000051 -0.000075701 5 1 -0.002615573 0.003050018 -0.001543795 6 1 -0.002616740 -0.003050140 -0.001544293 7 1 0.000430230 -0.000000031 -0.000280883 8 8 0.003056158 -0.002474197 -0.002754309 9 8 0.003057555 0.002475661 -0.002754845 10 6 -0.003241440 -0.005162735 0.005277632 11 6 -0.046269455 -0.014148407 -0.039365485 12 6 -0.046265624 0.014142755 -0.039367052 13 6 -0.003241982 0.005162280 0.005275351 14 1 0.004025975 0.001013481 0.001056584 15 1 0.004025804 -0.001013880 0.001056547 16 6 -0.000292609 -0.000082556 -0.000231913 17 1 0.001551966 -0.000173533 -0.000151919 18 1 -0.001202871 0.000564829 0.001663266 19 6 -0.000292336 0.000081692 -0.000232065 20 1 0.001552040 0.000173301 -0.000151914 21 1 -0.001202924 -0.000564507 0.001663324 22 1 -0.000694605 0.000617749 -0.000377017 23 1 -0.000695581 -0.000618029 -0.000377449 ------------------------------------------------------------------- Cartesian Forces: Max 0.046269455 RMS 0.014867945 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 = 0.000006536 at pt 45 Maximum DWI gradient std dev = 0.002016343 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80491 # 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 -2.356835 0.000057 0.320336 2 6 0 -0.481183 -0.755377 -0.869654 3 6 0 -0.481148 0.755269 -0.869749 4 1 0 -2.197829 0.000110 1.407147 5 1 0 -0.361698 -1.339238 -1.780813 6 1 0 -0.361628 1.339022 -1.780969 7 1 0 -3.402283 0.000073 -0.014913 8 8 0 -1.709111 1.160357 -0.253101 9 8 0 -1.709183 -1.160339 -0.252982 10 6 0 0.627921 0.674598 1.470186 11 6 0 0.923269 1.325652 0.185564 12 6 0 0.923136 -1.325639 0.185742 13 6 0 0.627858 -0.674370 1.470280 14 1 0 0.278785 1.275526 2.301093 15 1 0 0.278673 -1.275149 2.301273 16 6 0 2.122525 0.771603 -0.578003 17 1 0 2.091381 1.151795 -1.617605 18 1 0 3.071908 1.148056 -0.153921 19 6 0 2.122459 -0.771801 -0.577885 20 1 0 2.091307 -1.152147 -1.617431 21 1 0 3.071799 -1.148270 -0.153723 22 1 0 0.864724 -2.419303 0.184486 23 1 0 0.864921 2.419317 0.184124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346237 0.000000 3 C 2.346241 1.510646 0.000000 4 H 1.098382 2.949823 2.949833 0.000000 5 H 3.192039 1.088752 2.287196 3.915140 0.000000 6 H 3.192046 2.287203 1.088749 3.915150 2.678260 7 H 1.097885 3.135939 3.135935 1.863589 3.762621 8 O 1.447298 2.357537 1.432565 2.083613 3.224500 9 O 1.447296 1.432572 2.357546 2.083614 2.044992 10 C 3.268934 2.958005 2.590722 2.905817 3.950175 11 C 3.540403 2.723354 1.847001 3.604245 3.552383 12 C 3.540310 1.846935 2.723279 3.604145 2.349111 13 C 3.268886 2.590719 2.957955 2.905756 3.462785 14 H 3.535069 3.841322 3.301879 2.925652 4.889700 15 H 3.534991 3.301866 3.841263 2.925544 4.132507 16 C 4.633245 3.032495 2.620019 4.816791 3.474733 17 H 4.986857 3.288590 2.708215 5.373344 3.499926 18 H 5.569028 4.093872 3.645669 5.614698 4.541262 19 C 4.633210 2.619990 3.032473 4.816750 2.817810 20 H 4.986831 2.708192 3.288585 5.373310 2.465549 21 H 5.568972 3.645627 4.093847 5.614630 3.804312 22 H 4.031154 2.385650 3.605647 4.089950 2.555984 23 H 4.031264 3.605708 2.385709 4.090084 4.415010 6 7 8 9 10 6 H 0.000000 7 H 3.762621 0.000000 8 O 2.044996 2.066355 0.000000 9 O 3.224508 2.066354 2.320696 0.000000 10 C 3.462755 4.347763 2.944045 3.434874 0.000000 11 C 2.349126 4.528548 2.673794 3.647229 1.470155 12 C 3.552321 4.528468 3.647120 2.673745 2.395390 13 C 3.950120 4.347724 3.434776 2.944072 1.348968 14 H 4.132480 4.532209 3.238657 4.050772 1.083244 15 H 4.889639 4.532145 4.050654 3.238668 2.148067 16 C 2.817820 5.606766 3.864987 4.303490 2.537386 17 H 2.465562 5.837416 4.038030 4.653219 3.450201 18 H 3.804330 6.576650 4.782063 5.310116 2.972365 19 C 3.474719 5.606736 4.303445 3.864972 2.918956 20 H 3.499937 5.837397 4.653198 4.038009 3.874516 21 H 4.541252 6.576601 5.310059 4.782027 3.454340 22 H 4.414970 4.909225 4.430584 2.898512 3.358768 23 H 2.555984 4.909316 2.898584 4.430690 2.180406 11 12 13 14 15 11 C 0.000000 12 C 2.651291 0.000000 13 C 2.395381 1.470163 0.000000 14 H 2.212088 3.414082 2.148068 0.000000 15 H 3.414073 2.212093 1.083243 2.550675 0.000000 16 C 1.525851 2.533823 2.918960 3.455793 3.984873 17 H 2.155489 3.279411 3.874508 4.319376 4.953138 18 H 2.182530 3.294200 3.454366 3.720870 4.438700 19 C 2.533815 1.525856 2.537381 3.984871 3.455786 20 H 3.279420 2.155494 3.450205 4.953147 4.319376 21 H 3.294175 2.182532 2.972341 4.438675 3.720840 22 H 3.745413 1.095224 2.180405 4.298269 2.476556 23 H 1.095221 3.745409 3.358764 2.476564 4.298265 16 17 18 19 20 16 C 0.000000 17 H 1.107380 0.000000 18 H 1.105844 1.761766 0.000000 19 C 1.543404 2.186825 2.183358 0.000000 20 H 2.186824 2.303942 2.897305 1.107379 0.000000 21 H 2.183357 2.897322 2.296327 1.105843 1.761766 22 H 3.513593 4.183894 4.208591 2.208477 2.521328 23 H 2.208477 2.521318 2.569274 3.513587 4.183896 21 22 23 21 H 0.000000 22 H 2.569258 0.000000 23 H 4.208578 4.838621 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840329 1.1068256 1.0143574 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5951651468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000130 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618807974823E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.55D-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=5.55D-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 0.005545731 0.000000086 -0.001824005 2 6 0.042203538 -0.016770047 0.037249728 3 6 0.042203818 0.016776493 0.037244522 4 1 0.000122552 0.000000046 -0.000080042 5 1 -0.002125845 0.003041203 -0.001076839 6 1 -0.002126926 -0.003041331 -0.001077234 7 1 0.000475545 -0.000000031 -0.000301526 8 8 0.004003259 -0.002568143 -0.002720988 9 8 0.004004805 0.002569688 -0.002721554 10 6 -0.002896276 -0.003887204 0.003976387 11 6 -0.046593800 -0.014334077 -0.038183559 12 6 -0.046588716 0.014328240 -0.038184204 13 6 -0.002896871 0.003886462 0.003974430 14 1 0.004163329 0.001027854 0.000958601 15 1 0.004163117 -0.001028280 0.000958568 16 6 -0.001202620 -0.000152946 -0.000320666 17 1 0.001666136 -0.000136709 -0.000119956 18 1 -0.001404169 0.000598283 0.001881331 19 6 -0.001202217 0.000152129 -0.000320815 20 1 0.001666185 0.000136467 -0.000119939 21 1 -0.001404197 -0.000597899 0.001881365 22 1 -0.000887735 0.000678447 -0.000536611 23 1 -0.000888647 -0.000678730 -0.000536992 ------------------------------------------------------------------- Cartesian Forces: Max 0.046593800 RMS 0.014661942 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= -0.0010551967 Current lowest Hessian eigenvalue = 0.0005782063 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005584 at pt 67 Maximum DWI gradient std dev = 0.001685133 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06275 # 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 -2.355004 0.000057 0.319749 2 6 0 -0.467994 -0.760398 -0.857930 3 6 0 -0.467959 0.760292 -0.858026 4 1 0 -2.197319 0.000110 1.406840 5 1 0 -0.368768 -1.328023 -1.784353 6 1 0 -0.368702 1.327806 -1.784510 7 1 0 -3.400403 0.000073 -0.016088 8 8 0 -1.708046 1.159739 -0.253740 9 8 0 -1.708118 -1.159721 -0.253621 10 6 0 0.627063 0.673508 1.471247 11 6 0 0.908538 1.321117 0.173694 12 6 0 0.908406 -1.321105 0.173872 13 6 0 0.627000 -0.673280 1.471340 14 1 0 0.294658 1.279469 2.304608 15 1 0 0.294545 -1.279093 2.304788 16 6 0 2.121993 0.771544 -0.578110 17 1 0 2.097839 1.151373 -1.618002 18 1 0 3.066287 1.150353 -0.146429 19 6 0 2.121926 -0.771742 -0.577993 20 1 0 2.097766 -1.151726 -1.617827 21 1 0 3.066177 -1.150566 -0.146231 22 1 0 0.861022 -2.416718 0.182185 23 1 0 0.861215 2.416731 0.181822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.350750 0.000000 3 C 2.350755 1.520690 0.000000 4 H 1.098467 2.949257 2.949268 0.000000 5 H 3.183737 1.091010 2.286696 3.910403 0.000000 6 H 3.183743 2.286702 1.091007 3.910413 2.655828 7 H 1.098019 3.144207 3.144204 1.863367 3.752521 8 O 1.446481 2.364255 1.436153 2.083663 3.213317 9 O 1.446478 1.436160 2.364265 2.083664 2.040913 10 C 3.266835 2.946236 2.575290 2.904264 3.949271 11 C 3.523810 2.700332 1.809341 3.593334 3.533185 12 C 3.523719 1.809278 2.700261 3.593237 2.337919 13 C 3.266786 2.575287 2.946186 2.904202 3.466956 14 H 3.549263 3.839836 3.294448 2.941546 4.894768 15 H 3.549185 3.294434 3.839779 2.941438 4.142880 16 C 4.630858 3.022115 2.605059 4.815765 3.473772 17 H 4.990814 3.288781 2.704410 5.378053 3.501318 18 H 5.561555 4.080239 3.626212 5.607250 4.541447 19 C 4.630823 2.605030 3.022094 4.815724 2.822819 20 H 4.990788 2.704386 3.288777 5.378019 2.478427 21 H 5.561500 3.626171 4.080215 5.607181 3.809696 22 H 4.025239 2.364639 3.597446 4.085864 2.562208 23 H 4.025345 3.597504 2.364695 4.085995 4.404757 6 7 8 9 10 6 H 0.000000 7 H 3.752520 0.000000 8 O 2.040918 2.065279 0.000000 9 O 3.213323 2.065278 2.319460 0.000000 10 C 3.466931 4.345822 2.943592 3.433507 0.000000 11 C 2.337937 4.510892 2.656172 3.630983 1.477250 12 C 3.533128 4.510813 3.630876 2.656124 2.396000 13 C 3.949219 4.345782 3.433409 2.943619 1.346789 14 H 4.142858 4.547083 3.251200 4.062671 1.082669 15 H 4.894709 4.547018 4.062553 3.251210 2.148956 16 C 2.822833 5.604275 3.863303 4.301724 2.538561 17 H 2.478443 5.841429 4.043024 4.657038 3.454706 18 H 3.809717 6.569491 4.775548 5.304986 2.965480 19 C 3.473761 5.604245 4.301680 3.863287 2.919375 20 H 3.501331 5.841410 4.657017 4.043003 3.877734 21 H 4.541440 6.569442 5.304929 4.775512 3.448588 22 H 4.404721 4.903054 4.425063 2.893173 3.356474 23 H 2.562209 4.903142 2.893241 4.425166 2.180888 11 12 13 14 15 11 C 0.000000 12 C 2.642221 0.000000 13 C 2.395990 1.477258 0.000000 14 H 2.217967 3.417559 2.148957 0.000000 15 H 3.417549 2.217971 1.082668 2.558562 0.000000 16 C 1.529612 2.533268 2.919378 3.450682 3.981932 17 H 2.157180 3.276997 3.877726 4.319114 4.954525 18 H 2.188040 3.296535 3.448614 3.702186 4.426424 19 C 2.533259 1.529618 2.538556 3.981930 3.450675 20 H 3.277005 2.157186 3.454710 4.954534 4.319113 21 H 3.296509 2.188041 2.965455 4.426398 3.702156 22 H 3.738146 1.096669 2.180886 4.299680 2.473971 23 H 1.096666 3.738142 3.356469 2.473980 4.299677 16 17 18 19 20 16 C 0.000000 17 H 1.107351 0.000000 18 H 1.105231 1.761652 0.000000 19 C 1.543286 2.186451 2.184609 0.000000 20 H 2.186450 2.303099 2.898726 1.107351 0.000000 21 H 2.184608 2.898742 2.300919 1.105231 1.761652 22 H 3.511853 4.183499 4.206564 2.207645 2.523843 23 H 2.207645 2.523833 2.563942 3.511847 4.183500 21 22 23 21 H 0.000000 22 H 2.563925 0.000000 23 H 4.206552 4.833449 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893477 1.1109949 1.0174683 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9011596026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000164 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710879119741E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=3.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005956182 0.000000133 -0.001859504 2 6 0.040423766 -0.014787169 0.036101904 3 6 0.040425089 0.014793842 0.036098013 4 1 0.000146126 0.000000039 -0.000083408 5 1 -0.001616480 0.002952369 -0.000658457 6 1 -0.001617449 -0.002952483 -0.000658738 7 1 0.000515322 -0.000000028 -0.000318181 8 8 0.004932266 -0.002602166 -0.002630316 9 8 0.004933895 0.002603806 -0.002630905 10 6 -0.002511208 -0.002879236 0.002721300 11 6 -0.045727475 -0.014043348 -0.036194258 12 6 -0.045721077 0.014037333 -0.036193829 13 6 -0.002511792 0.002878213 0.002719705 14 1 0.004227780 0.001016129 0.000835810 15 1 0.004227535 -0.001016572 0.000835791 16 6 -0.002138488 -0.000207430 -0.000356329 17 1 0.001738754 -0.000088221 -0.000075294 18 1 -0.001580187 0.000606816 0.002062171 19 6 -0.002137905 0.000206667 -0.000356459 20 1 0.001738771 0.000087975 -0.000075262 21 1 -0.001580174 -0.000606374 0.002062169 22 1 -0.001061199 0.000706449 -0.000672793 23 1 -0.001062052 -0.000706744 -0.000673129 ------------------------------------------------------------------- Cartesian Forces: Max 0.045727475 RMS 0.014123663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001486935 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32060 # 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 -2.352962 0.000057 0.319129 2 6 0 -0.454932 -0.764977 -0.846171 3 6 0 -0.454896 0.764873 -0.846269 4 1 0 -2.196688 0.000111 1.406507 5 1 0 -0.374186 -1.316728 -1.786506 6 1 0 -0.374124 1.316511 -1.786664 7 1 0 -3.398288 0.000073 -0.017378 8 8 0 -1.706704 1.159091 -0.254380 9 8 0 -1.706776 -1.159072 -0.254261 10 6 0 0.626298 0.672666 1.471954 11 6 0 0.893572 1.316537 0.162039 12 6 0 0.893444 -1.316527 0.162217 13 6 0 0.626235 -0.672439 1.472047 14 1 0 0.311415 1.283515 2.307783 15 1 0 0.311301 -1.283141 2.307962 16 6 0 2.121123 0.771467 -0.578225 17 1 0 2.104814 1.151142 -1.618223 18 1 0 3.059764 1.152748 -0.137938 19 6 0 2.121056 -0.771666 -0.578108 20 1 0 2.104740 -1.151496 -1.618048 21 1 0 3.059655 -1.152958 -0.137740 22 1 0 0.856506 -2.413958 0.179293 23 1 0 0.856697 2.413970 0.178928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.354935 0.000000 3 C 2.354941 1.529850 0.000000 4 H 1.098550 2.948497 2.948508 0.000000 5 H 3.175402 1.093242 2.285524 3.905241 0.000000 6 H 3.175408 2.285530 1.093239 3.905251 2.633239 7 H 1.098154 3.152070 3.152068 1.863140 3.742856 8 O 1.445656 2.370483 1.439709 2.083714 3.201983 9 O 1.445653 1.439716 2.370493 2.083715 2.036768 10 C 3.264568 2.934209 2.559617 2.902734 3.946672 11 C 3.506820 2.677247 1.771832 3.582093 3.512567 12 C 3.506731 1.771771 2.677180 3.581997 2.324738 13 C 3.264519 2.559613 2.934160 2.902673 3.469022 14 H 3.563834 3.838102 3.286984 2.958041 4.898419 15 H 3.563756 3.286969 3.838046 2.957933 4.151589 16 C 4.627932 3.011397 2.589935 4.814316 3.470889 17 H 4.995007 3.289357 2.701339 5.383008 3.502019 18 H 5.552946 4.066000 3.606247 5.598587 4.539615 19 C 4.627897 2.589907 3.011377 4.814276 2.825518 20 H 4.994981 2.701316 3.289354 5.382974 2.490131 21 H 5.552891 3.606207 4.065976 5.598518 3.812678 22 H 4.018422 2.343200 3.588387 4.081149 2.565713 23 H 4.018525 3.588440 2.343252 4.081278 4.392734 6 7 8 9 10 6 H 0.000000 7 H 3.742853 0.000000 8 O 2.036773 2.064206 0.000000 9 O 3.201988 2.064205 2.318163 0.000000 10 C 3.469001 4.343706 2.942743 3.431955 0.000000 11 C 2.324757 4.492809 2.638111 3.614382 1.483873 12 C 3.512514 4.492733 3.614278 2.638065 2.396595 13 C 3.946623 4.343666 3.431858 2.942769 1.345105 14 H 4.151571 4.562399 3.263888 4.074726 1.082080 15 H 4.898363 4.562334 4.074609 3.263896 2.150190 16 C 2.825536 5.601204 3.861008 4.299388 2.539192 17 H 2.490151 5.845664 4.048184 4.661083 3.458922 18 H 3.812703 6.561222 4.767894 5.298863 2.957023 19 C 3.470881 5.601175 4.299345 3.860992 2.919443 20 H 3.502035 5.845645 4.661063 4.048163 3.880911 21 H 4.539611 6.561173 5.298807 4.767859 3.441692 22 H 4.392702 4.895866 4.418688 2.886715 3.354284 23 H 2.565714 4.895950 2.886780 4.418787 2.181086 11 12 13 14 15 11 C 0.000000 12 C 2.633064 0.000000 13 C 2.396583 1.483881 0.000000 14 H 2.223558 3.420881 2.150191 0.000000 15 H 3.420870 2.223562 1.082079 2.566655 0.000000 16 C 1.533614 2.532819 2.919446 3.444746 3.978310 17 H 2.159582 3.275175 3.880903 4.318254 4.955537 18 H 2.192989 3.298539 3.441718 3.681314 4.412486 19 C 2.532809 1.533619 2.539187 3.978307 3.444738 20 H 3.275183 2.159588 3.458924 4.955546 4.318253 21 H 3.298513 2.192989 2.956999 4.412460 3.681285 22 H 3.730719 1.098185 2.181084 4.301035 2.471281 23 H 1.098182 3.730715 3.354279 2.471292 4.301031 16 17 18 19 20 16 C 0.000000 17 H 1.107255 0.000000 18 H 1.104661 1.761584 0.000000 19 C 1.543133 2.186159 2.185930 0.000000 20 H 2.186158 2.302637 2.900403 1.107255 0.000000 21 H 2.185929 2.900419 2.305706 1.104661 1.761584 22 H 3.509989 4.183213 4.204328 2.206778 2.526328 23 H 2.206778 2.526318 2.558240 3.509983 4.183214 21 22 23 21 H 0.000000 22 H 2.558221 0.000000 23 H 4.204317 4.827928 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950118 1.1154417 1.0207669 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2399423353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000198 0.000000 0.000131 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798666515729E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=9.87D-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 0.006278009 0.000000190 -0.001858500 2 6 0.037586151 -0.012648951 0.034039942 3 6 0.037588483 0.012655759 0.034037442 4 1 0.000170898 0.000000032 -0.000085778 5 1 -0.001126374 0.002797873 -0.000313676 6 1 -0.001127213 -0.002797954 -0.000313837 7 1 0.000548643 -0.000000022 -0.000330465 8 8 0.005794800 -0.002572112 -0.002488104 9 8 0.005796454 0.002573858 -0.002488715 10 6 -0.002089081 -0.002097446 0.001562849 11 6 -0.043674723 -0.013262339 -0.033430608 12 6 -0.043667029 0.013256171 -0.033429013 13 6 -0.002089588 0.002096157 0.001561662 14 1 0.004221419 0.000980001 0.000697554 15 1 0.004221152 -0.000980452 0.000697559 16 6 -0.003055209 -0.000243120 -0.000330783 17 1 0.001766851 -0.000031555 -0.000019606 18 1 -0.001723050 0.000589586 0.002197905 19 6 -0.003054395 0.000242416 -0.000330879 20 1 0.001766834 0.000031310 -0.000019561 21 1 -0.001722982 -0.000589090 0.002197854 22 1 -0.001204626 0.000697842 -0.000776470 23 1 -0.001205424 -0.000698155 -0.000776773 ------------------------------------------------------------------- Cartesian Forces: Max 0.043674723 RMS 0.013256733 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 = 0.000005381 at pt 29 Maximum DWI gradient std dev = 0.001401423 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57846 # 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 -2.350665 0.000057 0.318468 2 6 0 -0.442069 -0.769118 -0.834418 3 6 0 -0.442032 0.769016 -0.834517 4 1 0 -2.195900 0.000111 1.406140 5 1 0 -0.378019 -1.305330 -1.787502 6 1 0 -0.377960 1.305112 -1.787660 7 1 0 -3.395884 0.000073 -0.018809 8 8 0 -1.705040 1.158411 -0.255025 9 8 0 -1.705112 -1.158391 -0.254906 10 6 0 0.625634 0.672010 1.472319 11 6 0 0.878405 1.311974 0.150617 12 6 0 0.878279 -1.311967 0.150796 13 6 0 0.625571 -0.671783 1.472411 14 1 0 0.329276 1.287676 2.310607 15 1 0 0.329161 -1.287304 2.310787 16 6 0 2.119864 0.771376 -0.578327 17 1 0 2.112344 1.151149 -1.618210 18 1 0 3.052227 1.155199 -0.128317 19 6 0 2.119798 -0.771574 -0.578209 20 1 0 2.112270 -1.151504 -1.618035 21 1 0 3.052118 -1.155407 -0.128119 22 1 0 0.851110 -2.411097 0.175817 23 1 0 0.851298 2.411108 0.175451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358711 0.000000 3 C 2.358718 1.538134 0.000000 4 H 1.098628 2.947497 2.947509 0.000000 5 H 3.167093 1.095442 2.283679 3.899772 0.000000 6 H 3.167098 2.283684 1.095439 3.899782 2.610442 7 H 1.098289 3.159414 3.159413 1.862912 3.733612 8 O 1.444821 2.376165 1.443131 2.083764 3.190531 9 O 1.444818 1.443137 2.376177 2.083765 2.032638 10 C 3.262093 2.921964 2.543779 2.901187 3.942540 11 C 3.489440 2.654221 1.734602 3.570528 3.490729 12 C 3.489355 1.734546 2.654157 3.570436 2.309833 13 C 3.262044 2.543775 2.921916 2.901125 3.469237 14 H 3.578920 3.836217 3.279592 2.975298 4.900861 15 H 3.578841 3.279577 3.836160 2.975190 4.158894 16 C 4.624370 3.000367 2.574675 4.812357 3.466155 17 H 4.999418 3.290407 2.699081 5.388186 3.502121 18 H 5.543033 4.051133 3.585764 5.588526 4.535822 19 C 4.624336 2.574648 3.000348 4.812317 2.826017 20 H 4.999392 2.699059 3.290404 5.388152 2.500783 21 H 5.542978 3.585725 4.051110 5.588459 3.813380 22 H 4.010658 2.321418 3.578563 4.075769 2.566730 23 H 4.010758 3.578613 2.321465 4.075894 4.379076 6 7 8 9 10 6 H 0.000000 7 H 3.733608 0.000000 8 O 2.032643 2.063128 0.000000 9 O 3.190536 2.063127 2.316802 0.000000 10 C 3.469220 4.341379 2.941487 3.430168 0.000000 11 C 2.309853 4.474297 2.619602 3.597459 1.490081 12 C 3.490681 4.474224 3.597359 2.619558 2.397168 13 C 3.942493 4.341339 3.430071 2.941512 1.343792 14 H 4.158880 4.578309 3.276831 4.087033 1.081480 15 H 4.900807 4.578244 4.086916 3.276837 2.151705 16 C 2.826037 5.597449 3.858006 4.296398 2.539240 17 H 2.500806 5.850096 4.053486 4.665355 3.462838 18 H 3.813408 6.551675 4.758955 5.291597 2.946839 19 C 3.466150 5.597420 4.296356 3.857990 2.919097 20 H 3.502139 5.850077 4.665336 4.053464 3.884015 21 H 4.535821 6.551627 5.291542 4.758920 3.433465 22 H 4.379049 4.887594 4.411453 2.879074 3.352209 23 H 2.566731 4.887676 2.879135 4.411548 2.181112 11 12 13 14 15 11 C 0.000000 12 C 2.623941 0.000000 13 C 2.397156 1.490089 0.000000 14 H 2.228831 3.424081 2.151706 0.000000 15 H 3.424069 2.228834 1.081480 2.574980 0.000000 16 C 1.537800 2.532483 2.919100 3.437835 3.973884 17 H 2.162688 3.274025 3.884007 4.316662 4.956088 18 H 2.197245 3.300131 3.433490 3.657917 4.396605 19 C 2.532473 1.537805 2.539236 3.973882 3.437827 20 H 3.274031 2.162694 3.462840 4.956096 4.316660 21 H 3.300106 2.197244 2.946816 4.396579 3.657889 22 H 3.723257 1.099751 2.181110 4.302390 2.468489 23 H 1.099748 3.723254 3.352204 2.468501 4.302387 16 17 18 19 20 16 C 0.000000 17 H 1.107087 0.000000 18 H 1.104142 1.761584 0.000000 19 C 1.542949 2.185983 2.187300 0.000000 20 H 2.185982 2.302654 2.902354 1.107087 0.000000 21 H 2.187299 2.902370 2.310606 1.104142 1.761584 22 H 3.508077 4.183162 4.201890 2.205938 2.528834 23 H 2.205938 2.528824 2.552190 3.508071 4.183162 21 22 23 21 H 0.000000 22 H 2.552170 0.000000 23 H 4.201880 4.822205 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009875 1.1201904 1.0242733 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6122867882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880146877445E-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=8.78D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006497085 0.000000260 -0.001818877 2 6 0.033681948 -0.010372921 0.031016660 3 6 0.033685148 0.010379717 0.031015544 4 1 0.000196717 0.000000025 -0.000086945 5 1 -0.000684199 0.002587222 -0.000056928 6 1 -0.000684895 -0.002587257 -0.000056971 7 1 0.000573830 -0.000000014 -0.000337246 8 8 0.006537350 -0.002469712 -0.002296019 9 8 0.006538974 0.002471580 -0.002296658 10 6 -0.001623120 -0.001492267 0.000536392 11 6 -0.040397726 -0.011968451 -0.029879996 12 6 -0.040388879 0.011962206 -0.029877231 13 6 -0.001623484 0.001490732 0.000535655 14 1 0.004140743 0.000918931 0.000551632 15 1 0.004140466 -0.000919378 0.000551674 16 6 -0.003909907 -0.000256670 -0.000234588 17 1 0.001746311 0.000029875 0.000045522 18 1 -0.001823209 0.000545227 0.002279156 19 6 -0.003908811 0.000256026 -0.000234627 20 1 0.001746256 -0.000030115 0.000045579 21 1 -0.001823067 -0.000544684 0.002279045 22 1 -0.001308391 0.000649545 -0.000840246 23 1 -0.001309139 -0.000649876 -0.000840526 ------------------------------------------------------------------- Cartesian Forces: Max 0.040397726 RMS 0.012050156 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 = 0.000005702 at pt 19 Maximum DWI gradient std dev = 0.001440486 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83630 # 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 -2.348040 0.000057 0.317755 2 6 0 -0.429505 -0.772800 -0.822730 3 6 0 -0.429467 0.772701 -0.822828 4 1 0 -2.194894 0.000111 1.405731 5 1 0 -0.380340 -1.293739 -1.787588 6 1 0 -0.380284 1.293522 -1.787747 7 1 0 -3.393108 0.000073 -0.020420 8 8 0 -1.702987 1.157696 -0.255677 9 8 0 -1.703058 -1.157676 -0.255559 10 6 0 0.625093 0.671494 1.472343 11 6 0 0.863056 1.307511 0.139465 12 6 0 0.862934 -1.307506 0.139645 13 6 0 0.625029 -0.671267 1.472435 14 1 0 0.348604 1.291977 2.313084 15 1 0 0.348488 -1.291607 2.313264 16 6 0 2.118136 0.771273 -0.578384 17 1 0 2.120513 1.151460 -1.617876 18 1 0 3.043492 1.157656 -0.117347 19 6 0 2.118071 -0.771471 -0.578267 20 1 0 2.120439 -1.151816 -1.617701 21 1 0 3.043384 -1.157862 -0.117150 22 1 0 0.844713 -2.408228 0.171747 23 1 0 0.844897 2.408237 0.171380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361947 0.000000 3 C 2.361955 1.545500 0.000000 4 H 1.098701 2.946189 2.946202 0.000000 5 H 3.158833 1.097610 2.281085 3.894091 0.000000 6 H 3.158838 2.281089 1.097607 3.894101 2.587261 7 H 1.098421 3.166067 3.166067 1.862692 3.724729 8 O 1.443969 2.381202 1.446284 2.083808 3.178944 9 O 1.443966 1.446289 2.381215 2.083808 2.028598 10 C 3.259359 2.909556 2.527875 2.899573 3.937028 11 C 3.471651 2.631392 1.697835 3.558621 3.467862 12 C 3.471570 1.697784 2.631333 3.558532 2.293501 13 C 3.259311 2.527871 2.909508 2.899512 3.467851 14 H 3.594758 3.834330 3.272459 2.993592 4.902326 15 H 3.594679 3.272444 3.834274 2.993484 4.165115 16 C 4.620018 2.989036 2.559303 4.809744 3.459600 17 H 5.004035 3.292054 2.697769 5.393565 3.501723 18 H 5.531543 4.035583 3.564735 5.576770 4.530085 19 C 4.619985 2.559278 2.989017 4.809704 2.824407 20 H 5.004009 2.697748 3.292051 5.393531 2.510557 21 H 5.531489 3.564698 4.035560 5.576704 3.811917 22 H 4.001854 2.299400 3.568056 4.069647 2.565509 23 H 4.001950 3.568101 2.299442 4.069770 4.363873 6 7 8 9 10 6 H 0.000000 7 H 3.724723 0.000000 8 O 2.028603 2.062025 0.000000 9 O 3.178947 2.062024 2.315373 0.000000 10 C 3.467836 4.338789 2.939797 3.428089 0.000000 11 C 2.293520 4.455321 2.600607 3.580242 1.495897 12 C 3.467820 4.455252 3.580147 2.600567 2.397726 13 C 3.936983 4.338749 3.427994 2.939822 1.342761 14 H 4.165104 4.595070 3.290227 4.099762 1.080875 15 H 4.902274 4.595004 4.099646 3.290233 2.153467 16 C 2.824430 5.592842 3.854147 4.292620 2.538625 17 H 2.510582 5.854705 4.058914 4.669873 3.466425 18 H 3.811946 6.540582 4.748494 5.282954 2.934641 19 C 3.459597 5.592814 4.292579 3.854130 2.918241 20 H 3.501743 5.854686 4.669854 4.058891 3.887015 21 H 4.530086 6.540535 5.282900 4.748460 3.423618 22 H 4.363850 4.878111 4.403327 2.870124 3.350294 23 H 2.565509 4.878189 2.870182 4.403418 2.181076 11 12 13 14 15 11 C 0.000000 12 C 2.615017 0.000000 13 C 2.397713 1.495904 0.000000 14 H 2.233724 3.427197 2.153468 0.000000 15 H 3.427185 2.233726 1.080875 2.583583 0.000000 16 C 1.542104 2.532275 2.918244 3.429718 3.968470 17 H 2.166517 3.273667 3.887008 4.314146 4.956058 18 H 2.200616 3.301197 3.423642 3.631454 4.378334 19 C 2.532265 1.542109 2.538620 3.968468 3.429711 20 H 3.273672 2.166523 3.466427 4.956066 4.314144 21 H 3.301173 2.200613 2.934620 4.378308 3.631428 22 H 3.715924 1.101341 2.181074 4.303831 2.465599 23 H 1.101338 3.715922 3.350288 2.465611 4.303827 16 17 18 19 20 16 C 0.000000 17 H 1.106838 0.000000 18 H 1.103690 1.761680 0.000000 19 C 1.542744 2.185968 2.188695 0.000000 20 H 2.185967 2.303276 2.904608 1.106838 0.000000 21 H 2.188694 2.904623 2.315518 1.103690 1.761680 22 H 3.506213 4.183514 4.199254 2.205206 2.531437 23 H 2.205206 2.531427 2.545807 3.506207 4.183514 21 22 23 21 H 0.000000 22 H 2.545786 0.000000 23 H 4.199244 4.816465 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072314 1.1252858 1.0280219 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0200320677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953200959718E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=2.83D-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=6.88D-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=5.93D-09 Max=3.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006587369 0.000000345 -0.001733912 2 6 0.028686744 -0.007965658 0.026959191 3 6 0.028690501 0.007972211 0.026959317 4 1 0.000223518 0.000000019 -0.000086464 5 1 -0.000311702 0.002324004 0.000103922 6 1 -0.000312254 -0.002323983 0.000103983 7 1 0.000588003 -0.000000004 -0.000336304 8 8 0.007093280 -0.002280864 -0.002051885 9 8 0.007094821 0.002282868 -0.002052557 10 6 -0.001098617 -0.001018601 -0.000325536 11 6 -0.035838250 -0.010137851 -0.025514456 12 6 -0.035828592 0.010131679 -0.025510660 13 6 -0.001098764 0.001016842 -0.000325780 14 1 0.003975845 0.000829595 0.000405166 15 1 0.003975572 -0.000830023 0.000405255 16 6 -0.004655055 -0.000242995 -0.000053891 17 1 0.001670838 0.000092362 0.000118514 18 1 -0.001867634 0.000471313 0.002292918 19 6 -0.004653634 0.000242410 -0.000053853 20 1 0.001670745 -0.000092587 0.000118579 21 1 -0.001867403 -0.000470735 0.002292739 22 1 -0.001362316 0.000559298 -0.000857012 23 1 -0.001363015 -0.000559644 -0.000857277 ------------------------------------------------------------------- Cartesian Forces: Max 0.035838250 RMS 0.010488240 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 = 0.000006141 at pt 19 Maximum DWI gradient std dev = 0.001656360 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 3.09414 # 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 -2.344966 0.000058 0.316976 2 6 0 -0.417400 -0.775956 -0.811216 3 6 0 -0.417360 0.775860 -0.811315 4 1 0 -2.193564 0.000111 1.405261 5 1 0 -0.381211 -1.281796 -1.787047 6 1 0 -0.381158 1.281579 -1.787205 7 1 0 -3.389824 0.000073 -0.022269 8 8 0 -1.700435 1.156946 -0.256345 9 8 0 -1.700506 -1.156925 -0.256227 10 6 0 0.624727 0.671088 1.472009 11 6 0 0.847541 1.303274 0.128655 12 6 0 0.847424 -1.303272 0.128837 13 6 0 0.624663 -0.670862 1.472101 14 1 0 0.370006 1.296449 2.315233 15 1 0 0.369888 -1.296081 2.315414 16 6 0 2.115798 0.771166 -0.578341 17 1 0 2.129472 1.152172 -1.617080 18 1 0 3.033256 1.160035 -0.104652 19 6 0 2.115734 -0.771365 -0.578224 20 1 0 2.129397 -1.152529 -1.616904 21 1 0 3.033150 -1.160238 -0.104456 22 1 0 0.837095 -2.405484 0.167044 23 1 0 0.837275 2.405490 0.166675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.364429 0.000000 3 C 2.364439 1.551815 0.000000 4 H 1.098767 2.944455 2.944469 0.000000 5 H 3.150618 1.099741 2.277566 3.888283 0.000000 6 H 3.150622 2.277568 1.099739 3.888293 2.563375 7 H 1.098551 3.171745 3.171747 1.862493 3.716098 8 O 1.443089 2.385408 1.448966 2.083837 3.167155 9 O 1.443087 1.448970 2.385423 2.083838 2.024733 10 C 3.256295 2.897081 2.512068 2.897832 3.930282 11 C 3.453395 2.608952 1.661831 3.546305 3.444174 12 C 3.453319 1.661788 2.608898 3.546220 2.276097 13 C 3.256247 2.512066 2.897033 2.897771 3.465122 14 H 3.611750 3.832696 3.265924 3.013376 4.903099 15 H 3.611670 3.265910 3.832640 3.013267 4.170677 16 C 4.614609 2.977400 2.543853 4.806226 3.451185 17 H 5.008845 3.294487 2.697633 5.399114 3.500946 18 H 5.518024 4.019244 3.543122 5.562816 4.522343 19 C 4.614576 2.543830 2.977381 4.806188 2.820732 20 H 5.008819 2.697613 3.294485 5.399079 2.519685 21 H 5.517972 3.543088 4.019221 5.562751 3.808379 22 H 3.991819 2.277304 3.556935 4.062630 2.562307 23 H 3.991911 3.556976 2.277338 4.062750 4.347163 6 7 8 9 10 6 H 0.000000 7 H 3.716091 0.000000 8 O 2.024737 2.060869 0.000000 9 O 3.167156 2.060868 2.313871 0.000000 10 C 3.465109 4.335867 2.937625 3.425659 0.000000 11 C 2.276113 4.435806 2.581051 3.562760 1.501301 12 C 3.444138 4.435742 3.562671 2.581015 2.398291 13 C 3.930239 4.335827 3.425564 2.937649 1.341950 14 H 4.170668 4.613115 3.304422 4.113207 1.080271 15 H 4.903049 4.613048 4.113092 3.304426 2.155465 16 C 2.820756 5.587099 3.849175 4.287828 2.537173 17 H 2.519712 5.859469 4.064457 4.674675 3.469606 18 H 3.808409 6.527500 4.736123 5.272550 2.919922 19 C 3.451186 5.587071 4.287789 3.849159 2.916715 20 H 3.500967 5.859450 4.674657 4.064433 3.889858 21 H 4.522346 6.527455 5.272499 4.736089 3.411671 22 H 4.347144 4.867174 4.394226 2.859629 3.348631 23 H 2.562305 4.867248 2.859683 4.394313 2.181106 11 12 13 14 15 11 C 0.000000 12 C 2.606546 0.000000 13 C 2.398278 1.501307 0.000000 14 H 2.238127 3.430278 2.155466 0.000000 15 H 3.430265 2.238127 1.080271 2.592530 0.000000 16 C 1.546434 2.532226 2.916718 3.420013 3.961759 17 H 2.171121 3.274305 3.889851 4.310409 4.955259 18 H 2.202794 3.301555 3.411694 3.601022 4.356921 19 C 2.532216 1.546438 2.537169 3.961757 3.420007 20 H 3.274309 2.171126 3.469608 4.955265 4.310407 21 H 3.301532 2.202790 2.919903 4.356896 3.600999 22 H 3.708971 1.102922 2.181104 4.305484 2.462631 23 H 1.102920 3.708969 3.348624 2.462644 4.305480 16 17 18 19 20 16 C 0.000000 17 H 1.106494 0.000000 18 H 1.103327 1.761910 0.000000 19 C 1.542531 2.186185 2.190074 0.000000 20 H 2.186184 2.304701 2.907202 1.106494 0.000000 21 H 2.190073 2.907215 2.320273 1.103327 1.761910 22 H 3.504537 4.184525 4.196411 2.204696 2.534247 23 H 2.204696 2.534238 2.539116 3.504531 4.184524 21 22 23 21 H 0.000000 22 H 2.539095 0.000000 23 H 4.196402 4.810974 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136838 1.1308073 1.0320719 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4666498243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101562319357 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006502627 0.000000450 -0.001589773 2 6 0.022608444 -0.005454126 0.021795423 3 6 0.022612210 0.005460076 0.021796456 4 1 0.000251188 0.000000013 -0.000083440 5 1 -0.000026769 0.002004495 0.000165650 6 1 -0.000027187 -0.002004417 0.000165792 7 1 0.000586200 0.000000009 -0.000323543 8 8 0.007368430 -0.001982593 -0.001749241 9 8 0.007369849 0.001984743 -0.001749948 10 6 -0.000492623 -0.000639223 -0.000982824 11 6 -0.029954736 -0.007763781 -0.020329138 12 6 -0.029944889 0.007757951 -0.020324656 13 6 -0.000492485 0.000637268 -0.000982547 14 1 0.003707787 0.000704854 0.000265150 15 1 0.003707540 -0.000705246 0.000265296 16 6 -0.005227791 -0.000194071 0.000232669 17 1 0.001530430 0.000150973 0.000197464 18 1 -0.001837102 0.000364098 0.002219215 19 6 -0.005226025 0.000193551 0.000232803 20 1 0.001530308 -0.000151176 0.000197533 21 1 -0.001836770 -0.000363503 0.002218966 22 1 -0.001353996 0.000426565 -0.000818528 23 1 -0.001354641 -0.000426910 -0.000818780 ------------------------------------------------------------------- Cartesian Forces: Max 0.029954736 RMS 0.008565772 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 = 0.000006561 at pt 19 Maximum DWI gradient std dev = 0.002176891 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 3.35193 # 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 -2.341220 0.000058 0.316105 2 6 0 -0.406054 -0.778440 -0.800126 3 6 0 -0.406012 0.778347 -0.800224 4 1 0 -2.191691 0.000111 1.404707 5 1 0 -0.380664 -1.269260 -1.786266 6 1 0 -0.380613 1.269043 -1.786423 7 1 0 -3.385788 0.000073 -0.024441 8 8 0 -1.697193 1.156168 -0.257034 9 8 0 -1.697262 -1.156146 -0.256916 10 6 0 0.624662 0.670778 1.471267 11 6 0 0.831882 1.299497 0.118343 12 6 0 0.831770 -1.299498 0.118528 13 6 0 0.624598 -0.670554 1.471359 14 1 0 0.394549 1.301109 2.317114 15 1 0 0.394429 -1.300743 2.317296 16 6 0 2.112587 0.771073 -0.578076 17 1 0 2.139471 1.153460 -1.615554 18 1 0 3.021019 1.162158 -0.089574 19 6 0 2.112524 -0.771272 -0.577958 20 1 0 2.139395 -1.153818 -1.615377 21 1 0 3.020915 -1.162356 -0.089380 22 1 0 0.827844 -2.403092 0.161630 23 1 0 0.828020 2.403096 0.161260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365777 0.000000 3 C 2.365788 1.556786 0.000000 4 H 1.098824 2.942097 2.942112 0.000000 5 H 3.142438 1.101826 2.272799 3.882452 0.000000 6 H 3.142440 2.272799 1.101824 3.882461 2.538303 7 H 1.098678 3.175939 3.175943 1.862346 3.707561 8 O 1.442169 2.388450 1.450845 2.083838 3.155075 9 O 1.442166 1.450848 2.388466 2.083838 2.021173 10 C 3.252802 2.884759 2.496704 2.895870 3.922492 11 C 3.434564 2.587256 1.627189 3.533430 3.419988 12 C 3.434494 1.627156 2.587209 3.533349 2.258130 13 C 3.252754 2.496704 2.884711 2.895810 3.461376 14 H 3.630593 3.831798 3.260671 3.035411 4.903619 15 H 3.630514 3.260659 3.831743 3.035302 4.176241 16 C 4.607649 2.965443 2.528388 4.801315 3.440782 17 H 5.013805 3.298008 2.699066 5.404735 3.499970 18 H 5.501696 4.001954 3.520920 5.545771 4.512427 19 C 4.607617 2.528368 2.965425 4.801277 2.814957 20 H 5.013778 2.699047 3.298005 5.404699 2.528483 21 H 5.501647 3.520890 4.001932 5.545709 3.802839 22 H 3.980196 2.255432 3.545295 4.054407 2.557414 23 H 3.980283 3.545331 2.255459 4.054523 4.328969 6 7 8 9 10 6 H 0.000000 7 H 3.707552 0.000000 8 O 2.021176 2.059614 0.000000 9 O 3.155075 2.059613 2.312313 0.000000 10 C 3.461364 4.332516 2.934899 3.422805 0.000000 11 C 2.258142 4.415612 2.560795 3.545077 1.506197 12 C 3.419958 4.415555 3.544996 2.560764 2.398913 13 C 3.922452 4.332477 3.422713 2.934922 1.341332 14 H 4.176233 4.633198 3.320034 4.127882 1.079688 15 H 4.903571 4.633131 4.127768 3.320038 2.157700 16 C 2.814982 5.579703 3.842628 4.281620 2.534519 17 H 2.528513 5.864335 4.070083 4.679818 3.472188 18 H 3.802870 6.511671 4.721186 5.259726 2.901759 19 C 3.440786 5.579676 4.281583 3.842612 2.914201 20 H 3.499994 5.864315 4.679801 4.070057 3.892421 21 H 4.512433 6.511628 5.259677 4.721155 3.396768 22 H 4.328955 4.854330 4.383996 2.847142 3.347403 23 H 2.557408 4.854398 2.847191 4.384076 2.181376 11 12 13 14 15 11 C 0.000000 12 C 2.598995 0.000000 13 C 2.398899 1.506202 0.000000 14 H 2.241842 3.433380 2.157702 0.000000 15 H 3.433367 2.241841 1.079688 2.601852 0.000000 16 C 1.550625 2.532393 2.914204 3.408037 3.953185 17 H 2.176583 3.276297 3.892415 4.304931 4.953342 18 H 2.203273 3.300889 3.396789 3.565080 4.331037 19 C 2.532383 1.550627 2.534516 3.953182 3.408033 20 H 3.276299 2.176588 3.472189 4.953347 4.304929 21 H 3.300869 2.203267 2.901743 4.331013 3.565062 22 H 3.702844 1.104442 2.181373 4.307547 2.459658 23 H 1.104440 3.702843 3.347397 2.459672 4.307543 16 17 18 19 20 16 C 0.000000 17 H 1.106030 0.000000 18 H 1.103100 1.762332 0.000000 19 C 1.542345 2.186761 2.191355 0.000000 20 H 2.186760 2.307278 2.910169 1.106030 0.000000 21 H 2.191354 2.910181 2.324515 1.103100 1.762333 22 H 3.503292 4.186622 4.193343 2.204592 2.537441 23 H 2.204593 2.537432 2.532210 3.503285 4.186620 21 22 23 21 H 0.000000 22 H 2.532191 0.000000 23 H 4.193335 4.806188 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202266 1.1368958 1.0365247 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9576522709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000379 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106526915083 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=4.56D-09 Max=4.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006160068 0.000000566 -0.001360747 2 6 0.015594832 -0.002942908 0.015517555 3 6 0.015597775 0.002947741 0.015518901 4 1 0.000279038 0.000000010 -0.000076213 5 1 0.000153392 0.001615619 0.000130780 6 1 0.000153085 -0.001615496 0.000130956 7 1 0.000559522 0.000000022 -0.000291207 8 8 0.007212612 -0.001539044 -0.001376790 9 8 0.007213878 0.001541344 -0.001377532 10 6 0.000225518 -0.000325445 -0.001374436 11 6 -0.022809074 -0.004904646 -0.014420755 12 6 -0.022800026 0.004899586 -0.014416201 13 6 0.000226009 0.000323341 -0.001373650 14 1 0.003303094 0.000532202 0.000138409 15 1 0.003302903 -0.000532543 0.000138611 16 6 -0.005527904 -0.000098362 0.000655893 17 1 0.001309042 0.000197287 0.000279118 18 1 -0.001701972 0.000219428 0.002025289 19 6 -0.005525817 0.000097918 0.000656135 20 1 0.001308909 -0.000197457 0.000279182 21 1 -0.001701540 -0.000218847 0.002024982 22 1 -0.001266388 0.000255716 -0.000714023 23 1 -0.001266959 -0.000256032 -0.000714257 ------------------------------------------------------------------- Cartesian Forces: Max 0.022809074 RMS 0.006322479 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 = 0.000006691 at pt 19 Maximum DWI gradient std dev = 0.003334091 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.60961 # 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 -2.336381 0.000058 0.315123 2 6 0 -0.396126 -0.779958 -0.790143 3 6 0 -0.396083 0.779868 -0.790239 4 1 0 -2.188771 0.000111 1.404033 5 1 0 -0.378719 -1.255900 -1.785932 6 1 0 -0.378670 1.255685 -1.786087 7 1 0 -3.380553 0.000073 -0.027019 8 8 0 -1.692917 1.155411 -0.257744 9 8 0 -1.692986 -1.155387 -0.257627 10 6 0 0.625242 0.670569 1.470021 11 6 0 0.816164 1.296685 0.108910 12 6 0 0.816059 -1.296690 0.109098 13 6 0 0.625179 -0.670347 1.470114 14 1 0 0.424163 1.305843 2.318912 15 1 0 0.424042 -1.305480 2.319096 16 6 0 2.107968 0.771042 -0.577266 17 1 0 2.150855 1.155648 -1.612718 18 1 0 3.005977 1.163568 -0.070974 19 6 0 2.107906 -0.771242 -0.577148 20 1 0 2.150778 -1.156008 -1.612541 21 1 0 3.005877 -1.163760 -0.070783 22 1 0 0.816169 -2.401518 0.155430 23 1 0 0.816339 2.401519 0.155058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365296 0.000000 3 C 2.365309 1.559826 0.000000 4 H 1.098869 2.938790 2.938806 0.000000 5 H 3.134375 1.103821 2.266288 3.876819 0.000000 6 H 3.134376 2.266286 1.103820 3.876828 2.511585 7 H 1.098798 3.177674 3.177680 1.862325 3.698954 8 O 1.441202 2.389721 1.451331 2.083769 3.142753 9 O 1.441199 1.451332 2.389738 2.083769 2.018197 10 C 3.248782 2.873250 2.482705 2.893533 3.914135 11 C 3.415012 2.567176 1.595341 3.519671 3.396154 12 C 3.414950 1.595318 2.567137 3.519595 2.240602 13 C 3.248736 2.482708 2.873203 2.893474 3.457242 14 H 3.652512 3.832709 3.258262 3.060941 4.904782 15 H 3.652434 3.258253 3.832656 3.060833 4.183077 16 C 4.598153 2.953203 2.513107 4.793938 3.428262 17 H 5.018690 3.303076 2.702698 5.410028 3.499187 18 H 5.481205 3.983567 3.498368 5.524009 4.500119 19 C 4.598124 2.513090 2.953187 4.793902 2.807019 20 H 5.018662 2.702679 3.303074 5.409992 2.537399 21 H 5.481160 3.498344 3.983546 5.523952 3.795486 22 H 3.966313 2.234552 3.533421 4.044316 2.551290 23 H 3.966394 3.533451 2.234570 4.044427 4.309561 6 7 8 9 10 6 H 0.000000 7 H 3.698944 0.000000 8 O 2.018200 2.058192 0.000000 9 O 3.142751 2.058192 2.310798 0.000000 10 C 3.457230 4.328636 2.931570 3.419513 0.000000 11 C 2.240608 4.394556 2.539662 3.527442 1.510330 12 C 3.396134 4.394506 3.527369 2.539638 2.399715 13 C 3.914098 4.328598 3.419423 2.931594 1.340916 14 H 4.183070 4.656639 3.338235 4.144698 1.079176 15 H 4.904737 4.656573 4.144587 3.338239 2.160135 16 C 2.807044 5.569653 3.833609 4.273237 2.529814 17 H 2.537432 5.869095 4.075603 4.685325 3.473626 18 H 3.795515 6.491796 4.702611 5.243343 2.878474 19 C 3.428269 5.569629 4.273204 3.833594 2.909986 20 H 3.499213 5.869074 4.685309 4.075575 3.894334 21 H 4.500127 6.491758 5.243298 4.702584 3.377317 22 H 4.309555 4.838740 4.372409 2.831840 3.346987 23 H 2.551279 4.838802 2.831883 4.372483 2.182163 11 12 13 14 15 11 C 0.000000 12 C 2.593375 0.000000 13 C 2.399701 1.510333 0.000000 14 H 2.244517 3.436573 2.160136 0.000000 15 H 3.436560 2.244514 1.079176 2.611323 0.000000 16 C 1.554315 2.532911 2.909989 3.392500 3.941633 17 H 2.182956 3.280288 3.894329 4.296713 4.949565 18 H 2.201217 3.298641 3.377335 3.521016 4.298258 19 C 2.532903 1.554316 2.529812 3.941629 3.392498 20 H 3.280288 2.182959 3.473627 4.949569 4.296712 21 H 3.298625 2.201211 2.878463 4.298236 3.521006 22 H 3.698495 1.105799 2.182161 4.310318 2.456932 23 H 1.105798 3.698495 3.346980 2.456944 4.310314 16 17 18 19 20 16 C 0.000000 17 H 1.105406 0.000000 18 H 1.103099 1.763029 0.000000 19 C 1.542284 2.187956 2.192312 0.000000 20 H 2.187956 2.311655 2.913456 1.105405 0.000000 21 H 2.192311 2.913465 2.327328 1.103099 1.763030 22 H 3.502960 4.190604 4.190030 2.205234 2.541299 23 H 2.205234 2.541291 2.525495 3.502954 4.190600 21 22 23 21 H 0.000000 22 H 2.525478 0.000000 23 H 4.190024 4.803037 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265223 1.1437878 1.0415420 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4980859884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000464 0.000000 0.000356 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110054248538 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=2.86D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005411313 0.000000673 -0.001002546 2 6 0.008222879 -0.000744291 0.008390844 3 6 0.008224034 0.000747389 0.008391679 4 1 0.000303819 0.000000014 -0.000061642 5 1 0.000209780 0.001134822 0.000015889 6 1 0.000209542 -0.001134698 0.000016026 7 1 0.000491438 0.000000031 -0.000223952 8 8 0.006365871 -0.000905891 -0.000923359 9 8 0.006366969 0.000908297 -0.000924107 10 6 0.001076833 -0.000061207 -0.001398509 11 6 -0.014814234 -0.001826703 -0.008197491 12 6 -0.014807287 0.001822978 -0.008193741 13 6 0.001077706 0.000059048 -0.001397327 14 1 0.002706149 0.000294457 0.000028866 15 1 0.002706059 -0.000294734 0.000029104 16 6 -0.005366153 0.000053911 0.001242857 17 1 0.000983404 0.000213368 0.000355048 18 1 -0.001418254 0.000040323 0.001658194 19 6 -0.005363889 -0.000054235 0.001243186 20 1 0.000983296 -0.000213491 0.000355094 21 1 -0.001417756 -0.000039816 0.001657875 22 1 -0.001075527 0.000066290 -0.000530899 23 1 -0.001075990 -0.000066536 -0.000531091 ------------------------------------------------------------------- Cartesian Forces: Max 0.014814234 RMS 0.003939884 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 = 0.000005906 at pt 28 Maximum DWI gradient std dev = 0.006066611 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86680 # 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 -2.329732 0.000059 0.314113 2 6 0 -0.389178 -0.780086 -0.783432 3 6 0 -0.389134 0.780000 -0.783528 4 1 0 -2.183530 0.000111 1.403246 5 1 0 -0.375723 -1.242403 -1.787554 6 1 0 -0.375679 1.242190 -1.787708 7 1 0 -3.373461 0.000074 -0.029702 8 8 0 -1.687185 1.154916 -0.258427 9 8 0 -1.687253 -1.154890 -0.258310 10 6 0 0.627502 0.670504 1.468192 11 6 0 0.800867 1.295995 0.101368 12 6 0 0.800769 -1.296004 0.101560 13 6 0 0.627440 -0.670284 1.468288 14 1 0 0.461565 1.309866 2.321192 15 1 0 0.461444 -1.309507 2.321380 16 6 0 2.100954 0.771221 -0.574966 17 1 0 2.163472 1.159182 -1.607293 18 1 0 2.987502 1.163051 -0.047584 19 6 0 2.100895 -0.771421 -0.574848 20 1 0 2.163394 -1.159544 -1.607116 21 1 0 2.987410 -1.163236 -0.047398 22 1 0 0.800839 -2.401770 0.148792 23 1 0 0.801003 2.401768 0.148417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361987 0.000000 3 C 2.362000 1.560086 0.000000 4 H 1.098902 2.934274 2.934290 0.000000 5 H 3.127118 1.105521 2.257955 3.872106 0.000000 6 H 3.127118 2.257953 1.105521 3.872114 2.484593 7 H 1.098899 3.175327 3.175333 1.862599 3.690559 8 O 1.440265 2.388448 1.449561 2.083528 3.131341 9 O 1.440263 1.449561 2.388464 2.083528 2.016520 10 C 3.244477 2.864902 2.473011 2.890596 3.907116 11 C 3.394902 2.551312 1.570158 3.504400 3.375775 12 C 3.394849 1.570146 2.551283 3.504332 2.226153 13 C 3.244433 2.473017 2.864860 2.890539 3.454585 14 H 3.679035 3.838014 3.262474 3.091053 4.908861 15 H 3.678960 3.262469 3.837965 3.090947 4.193887 16 C 4.584335 2.941219 2.498823 4.781708 3.414525 17 H 5.022375 3.309914 2.708905 5.413244 3.499660 18 H 5.454938 3.964748 3.477070 5.495171 4.486088 19 C 4.584309 2.498810 2.941207 4.781675 2.797520 20 H 5.022348 2.708886 3.309913 5.413208 2.546868 21 H 5.454901 3.477053 3.964733 5.495122 3.787489 22 H 3.949252 2.216989 3.522629 4.031023 2.545164 23 H 3.949324 3.522651 2.216998 4.031127 4.290997 6 7 8 9 10 6 H 0.000000 7 H 3.690546 0.000000 8 O 2.016523 2.056575 0.000000 9 O 3.131337 2.056575 2.309806 0.000000 10 C 3.454574 4.324450 2.928078 3.416279 0.000000 11 C 2.226154 4.372825 2.517887 3.510975 1.513111 12 C 3.375765 4.372785 3.510914 2.517871 2.401012 13 C 3.907085 4.324415 3.416195 2.928103 1.340789 14 H 4.193878 4.685049 3.360888 4.164885 1.078854 15 H 4.908822 4.684985 4.164779 3.360893 2.162394 16 C 2.797546 5.555285 3.820656 4.261535 2.521051 17 H 2.546905 5.872814 4.080075 4.690710 3.472265 18 H 3.787516 6.466427 4.679446 5.222125 2.847767 19 C 3.414539 5.555264 4.261507 3.820643 2.902421 20 H 3.499689 5.872793 4.690697 4.080046 3.894298 21 H 4.486103 6.466396 5.222087 4.679426 3.350938 22 H 4.290998 4.819283 4.359599 2.812657 3.348094 23 H 2.545148 4.819337 2.812693 4.359663 2.183846 11 12 13 14 15 11 C 0.000000 12 C 2.591999 0.000000 13 C 2.401000 1.513113 0.000000 14 H 2.245648 3.439823 2.162396 0.000000 15 H 3.439811 2.245645 1.078854 2.619373 0.000000 16 C 1.556612 2.534084 2.902424 3.371270 3.925078 17 H 2.189734 3.287108 3.894296 4.283945 4.942246 18 H 2.195731 3.294085 3.350952 3.465979 4.255174 19 C 2.534078 1.556613 2.521051 3.925073 3.371272 20 H 3.287106 2.189735 3.472266 4.942247 4.283946 21 H 3.294074 2.195726 2.847764 4.255155 3.465979 22 H 3.698069 1.106774 2.183845 4.314009 2.455273 23 H 1.106774 3.698069 3.348088 2.455284 4.314004 16 17 18 19 20 16 C 0.000000 17 H 1.104592 0.000000 18 H 1.103463 1.764011 0.000000 19 C 1.542641 2.190225 2.192318 0.000000 20 H 2.190225 2.318726 2.916461 1.104592 0.000000 21 H 2.192318 2.916466 2.326288 1.103463 1.764011 22 H 3.504568 4.197736 4.186647 2.207224 2.546152 23 H 2.207224 2.546146 2.520637 3.504563 4.197731 21 22 23 21 H 0.000000 22 H 2.520625 0.000000 23 H 4.186643 4.803538 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313803 1.1516696 1.0472141 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0662869584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000580 0.000000 0.000477 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112174261980 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.77D-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=3.17D-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 0.004060454 0.000000701 -0.000469035 2 6 0.002219255 0.000415946 0.001711051 3 6 0.002218386 -0.000414886 0.001710760 4 1 0.000312969 0.000000028 -0.000034921 5 1 0.000134320 0.000564666 -0.000119142 6 1 0.000134106 -0.000564624 -0.000119123 7 1 0.000357347 0.000000029 -0.000096956 8 8 0.004470672 -0.000126673 -0.000435761 9 8 0.004471581 0.000129009 -0.000436410 10 6 0.001932384 0.000132512 -0.000934865 11 6 -0.007435451 0.000591407 -0.002932815 12 6 -0.007431534 -0.000593407 -0.002930608 13 6 0.001933587 -0.000134512 -0.000933621 14 1 0.001866806 0.000002795 -0.000070519 15 1 0.001866872 -0.000003009 -0.000070311 16 6 -0.004388809 0.000228037 0.001889316 17 1 0.000549964 0.000161762 0.000394534 18 1 -0.000953225 -0.000121875 0.001074015 19 6 -0.004386754 -0.000228164 0.001889657 20 1 0.000549938 -0.000161829 0.000394548 21 1 -0.000952771 0.000122224 0.001073790 22 1 -0.000764897 -0.000076817 -0.000276738 23 1 -0.000765198 0.000076680 -0.000276848 ------------------------------------------------------------------- Cartesian Forces: Max 0.007435451 RMS 0.001981555 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 = 0.000003533 at pt 33 Maximum DWI gradient std dev = 0.012556215 at pt 49 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25523 NET REACTION COORDINATE UP TO THIS POINT = 4.12203 # 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 -2.321278 0.000061 0.313766 2 6 0 -0.387123 -0.779287 -0.784302 3 6 0 -0.387082 0.779202 -0.784400 4 1 0 -2.173767 0.000113 1.402763 5 1 0 -0.373653 -1.233441 -1.793069 6 1 0 -0.373615 1.233226 -1.793224 7 1 0 -3.365138 0.000075 -0.029799 8 8 0 -1.680918 1.155267 -0.259012 9 8 0 -1.680984 -1.155237 -0.258896 10 6 0 0.633399 0.670602 1.466298 11 6 0 0.787470 1.298486 0.097238 12 6 0 0.787380 -1.298498 0.097435 13 6 0 0.633341 -0.670387 1.466396 14 1 0 0.504291 1.311038 2.324695 15 1 0 0.504174 -1.310684 2.324888 16 6 0 2.091530 0.771826 -0.569392 17 1 0 2.174016 1.163143 -1.598141 18 1 0 2.968669 1.159577 -0.022437 19 6 0 2.091476 -0.772025 -0.569273 20 1 0 2.173938 -1.163506 -1.597962 21 1 0 2.968587 -1.159754 -0.022256 22 1 0 0.782441 -2.404638 0.143840 23 1 0 0.782598 2.404633 0.143463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.356712 0.000000 3 C 2.356722 1.558489 0.000000 4 H 1.098942 2.929644 2.929660 0.000000 5 H 3.123062 1.106366 2.251293 3.869807 0.000000 6 H 3.123058 2.251292 1.106366 3.869813 2.466667 7 H 1.098946 3.169425 3.169429 1.863223 3.685059 8 O 1.439665 2.385862 1.446191 2.082973 3.125411 9 O 1.439664 1.446191 2.385873 2.082974 2.017155 10 C 3.241615 2.865108 2.473624 2.886828 3.906789 11 C 3.375959 2.544390 1.557727 3.486989 3.366321 12 C 3.375916 1.557722 2.544372 3.486928 2.219512 13 C 3.241578 2.473630 2.865074 2.886776 3.457625 14 H 3.707605 3.850967 3.277784 3.120974 4.919465 15 H 3.707539 3.277783 3.850926 3.120877 4.211189 16 C 4.566011 2.931870 2.487931 4.762111 3.405232 17 H 5.021534 3.315841 2.714555 5.409370 3.503174 18 H 5.425960 3.949807 3.462129 5.460788 4.475800 19 C 4.565991 2.487920 2.931866 4.762082 2.790599 20 H 5.021510 2.714535 3.315844 5.409335 2.556009 21 H 5.425933 3.462118 3.949801 5.460748 3.783091 22 H 3.929952 2.207055 3.516568 4.013338 2.541628 23 H 3.930015 3.516582 2.207059 4.013434 4.280497 6 7 8 9 10 6 H 0.000000 7 H 3.685043 0.000000 8 O 2.017158 2.055142 0.000000 9 O 3.125401 2.055141 2.310505 0.000000 10 C 3.457616 4.321598 2.927056 3.415604 0.000000 11 C 2.219510 4.352719 2.498072 3.498693 1.514034 12 C 3.366323 4.352688 3.498644 2.498063 2.403092 13 C 3.906766 4.321568 3.415529 2.927082 1.340989 14 H 4.211180 4.715374 3.387469 4.187229 1.078737 15 H 4.919435 4.715317 4.187133 3.387480 2.163185 16 C 2.790627 5.537327 3.804567 4.247569 2.506078 17 H 2.556050 5.873215 4.080912 4.693558 3.465095 18 H 3.783117 6.439069 4.655603 5.199380 2.812279 19 C 3.405256 5.537311 4.247550 3.804556 2.889760 20 H 3.503210 5.873195 4.693550 4.080882 3.889332 21 H 4.475823 6.439047 5.199353 4.655591 3.319502 22 H 4.280507 4.797417 4.347799 2.791355 3.350852 23 H 2.541610 4.797462 2.791382 4.347851 2.186096 11 12 13 14 15 11 C 0.000000 12 C 2.596984 0.000000 13 C 2.403083 1.514036 0.000000 14 H 2.245421 3.442456 2.163187 0.000000 15 H 3.442448 2.245418 1.078737 2.621721 0.000000 16 C 1.556387 2.536081 2.889762 3.344521 3.902999 17 H 2.194342 3.295059 3.889331 4.265970 4.929336 18 H 2.188892 3.288544 3.319510 3.406630 4.205456 19 C 2.536077 1.556387 2.506080 3.902994 3.344526 20 H 3.295057 2.194342 3.465097 4.929334 4.265973 21 H 3.288539 2.188890 2.812283 4.205442 3.406640 22 H 3.703420 1.107124 2.186095 4.317377 2.455838 23 H 1.107124 3.703420 3.350847 2.455846 4.317374 16 17 18 19 20 16 C 0.000000 17 H 1.103747 0.000000 18 H 1.104031 1.764747 0.000000 19 C 1.543851 2.193230 2.190796 0.000000 20 H 2.193230 2.326649 2.917292 1.103747 0.000000 21 H 2.190796 2.917295 2.319331 1.104031 1.764747 22 H 3.508894 4.207141 4.184599 2.210776 2.551577 23 H 2.210775 2.551573 2.521228 3.508891 4.207138 21 22 23 21 H 0.000000 22 H 2.521222 0.000000 23 H 4.184598 4.809272 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322191 1.1594320 1.0526644 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5259383753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000621 0.000000 0.000615 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113282172916 A.U. after 10 cycles NFock= 9 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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002363952 0.000000564 0.000124541 2 6 -0.000047185 0.000201278 -0.001411265 3 6 -0.000048361 -0.000201323 -0.001412045 4 1 0.000284316 0.000000037 -0.000000471 5 1 0.000016508 0.000112840 -0.000150904 6 1 0.000016348 -0.000112899 -0.000150971 7 1 0.000179527 0.000000020 0.000068995 8 8 0.001946458 0.000289241 -0.000240232 9 8 0.001947042 -0.000287462 -0.000240546 10 6 0.002083623 0.000167825 -0.000246308 11 6 -0.003191849 0.000955406 -0.000589317 12 6 -0.003190071 -0.000956222 -0.000588386 13 6 0.002084886 -0.000169340 -0.000245488 14 1 0.000985287 -0.000160268 -0.000141515 15 1 0.000985490 0.000160126 -0.000141437 16 6 -0.002514507 0.000248947 0.001958054 17 1 0.000176547 0.000043937 0.000315412 18 1 -0.000450412 -0.000116932 0.000479959 19 6 -0.002513162 -0.000248873 0.001958363 20 1 0.000176624 -0.000043960 0.000315419 21 1 -0.000450161 0.000117113 0.000479915 22 1 -0.000420378 -0.000071342 -0.000070878 23 1 -0.000420523 0.000071288 -0.000070894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003191849 RMS 0.001031916 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 = 0.000000567 at pt 24 Maximum DWI gradient std dev = 0.022177678 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37521 # 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 -2.312268 0.000064 0.315915 2 6 0 -0.388259 -0.779015 -0.791571 3 6 0 -0.388222 0.778929 -0.791672 4 1 0 -2.156615 0.000115 1.403884 5 1 0 -0.374122 -1.231927 -1.800904 6 1 0 -0.374090 1.231709 -1.801064 7 1 0 -3.358378 0.000076 -0.020701 8 8 0 -1.677118 1.156025 -0.260644 9 8 0 -1.677183 -1.155990 -0.260528 10 6 0 0.642675 0.670709 1.465342 11 6 0 0.776130 1.301493 0.095263 12 6 0 0.776047 -1.301508 0.095462 13 6 0 0.642623 -0.670500 1.465443 14 1 0 0.544318 1.310066 2.328420 15 1 0 0.544214 -1.309719 2.328618 16 6 0 2.083026 0.772618 -0.560696 17 1 0 2.180259 1.164813 -1.587205 18 1 0 2.954190 1.156599 -0.001073 19 6 0 2.082978 -0.772818 -0.560576 20 1 0 2.180188 -1.165178 -1.587023 21 1 0 2.954116 -1.156766 -0.000891 22 1 0 0.764477 -2.407636 0.141535 23 1 0 0.764628 2.407629 0.141159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.352722 0.000000 3 C 2.352729 1.557943 0.000000 4 H 1.099047 2.924748 2.924762 0.000000 5 H 3.123321 1.106382 2.249953 3.868575 0.000000 6 H 3.123312 2.249952 1.106382 3.868580 2.463636 7 H 1.098935 3.165886 3.165886 1.863781 3.686833 8 O 1.439473 2.384832 1.444108 2.082474 3.126102 9 O 1.439472 1.444106 2.384836 2.082475 2.019032 10 C 3.240776 2.873705 2.483661 2.879149 3.914366 11 C 3.358661 2.543775 1.554169 3.465122 3.367008 12 C 3.358627 1.554167 2.543766 3.465068 2.218994 13 C 3.240748 2.483668 2.873683 2.879105 3.466697 14 H 3.731804 3.868889 3.299502 3.140984 4.935238 15 H 3.731754 3.299505 3.868862 3.140904 4.231116 16 C 4.547955 2.927135 2.482027 4.736126 3.404981 17 H 5.016104 3.317949 2.716408 5.395518 3.509259 18 H 5.401262 3.942519 3.455344 5.425098 4.474608 19 C 4.547940 2.482017 2.927140 4.736103 2.790436 20 H 5.016086 2.716392 3.317961 5.395489 2.564118 21 H 5.401243 3.455336 3.942521 5.425066 3.784556 22 H 3.910726 2.202702 3.514795 3.990434 2.540033 23 H 3.910779 3.514802 2.202703 3.990521 4.279571 6 7 8 9 10 6 H 0.000000 7 H 3.686812 0.000000 8 O 2.019035 2.054368 0.000000 9 O 3.126085 2.054367 2.312015 0.000000 10 C 3.466690 4.320474 2.931894 3.420117 0.000000 11 C 2.218993 4.336046 2.483195 3.490638 1.514205 12 C 3.367019 4.336022 3.490602 2.483192 2.404995 13 C 3.914354 4.320452 3.420054 2.931924 1.341209 14 H 4.231105 4.739777 3.414932 4.209413 1.078589 15 H 4.935221 4.739735 4.209333 3.414955 2.162645 16 C 2.790465 5.522436 3.791532 4.236603 2.487937 17 H 2.564159 5.872568 4.079118 4.693193 3.453454 18 H 3.784582 6.417667 4.638577 5.183146 2.780209 19 C 3.405014 5.522426 4.236592 3.791525 2.874471 20 H 3.509305 5.872555 4.693195 4.079092 3.879608 21 H 4.474639 6.417653 5.183127 4.638572 3.291241 22 H 4.279586 4.777168 4.338527 2.773081 3.353134 23 H 2.540019 4.777205 2.773099 4.338568 2.187516 11 12 13 14 15 11 C 0.000000 12 C 2.603002 0.000000 13 C 2.404990 1.514206 0.000000 14 H 2.245173 3.443852 2.162646 0.000000 15 H 3.443848 2.245172 1.078590 2.619785 0.000000 16 C 1.554982 2.537862 2.874472 3.317147 3.879717 17 H 2.195668 3.299382 3.879608 4.246118 4.912598 18 H 2.184999 3.285715 3.291246 3.355230 4.161510 19 C 2.537861 1.554982 2.487939 3.879713 3.317151 20 H 3.299384 2.195668 3.453456 4.912596 4.246121 21 H 3.285713 2.184999 2.780214 4.161500 3.355240 22 H 3.709436 1.107147 2.187515 4.318824 2.457085 23 H 1.107147 3.709436 3.353131 2.457089 4.318823 16 17 18 19 20 16 C 0.000000 17 H 1.103173 0.000000 18 H 1.104331 1.764894 0.000000 19 C 1.545436 2.194959 2.189681 0.000000 20 H 2.194958 2.329991 2.916328 1.103173 0.000000 21 H 2.189682 2.916330 2.313366 1.104331 1.764894 22 H 3.513648 4.213713 4.185565 2.214506 2.556532 23 H 2.214505 2.556530 2.525765 3.513647 4.213713 21 22 23 21 H 0.000000 22 H 2.525764 0.000000 23 H 4.185565 4.815265 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299541 1.1649436 1.0565960 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7812952067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000580 0.000000 0.000715 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113822028290 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=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 0.001091025 0.000000365 0.000535528 2 6 -0.000225253 0.000018315 -0.000961544 3 6 -0.000225678 -0.000018458 -0.000961968 4 1 0.000227833 0.000000032 0.000009847 5 1 -0.000011372 -0.000005795 -0.000072291 6 1 -0.000011419 0.000005750 -0.000072336 7 1 0.000065291 0.000000023 0.000173736 8 8 0.000214360 0.000044154 -0.000503698 9 8 0.000214526 -0.000043323 -0.000503532 10 6 0.001123043 0.000106237 0.000068859 11 6 -0.001177970 0.000243507 -0.000121155 12 6 -0.001177234 -0.000243864 -0.000120965 13 6 0.001123940 -0.000107119 0.000069177 14 1 0.000394280 -0.000115769 -0.000148441 15 1 0.000394469 0.000115727 -0.000148496 16 6 -0.000752416 0.000108013 0.001068386 17 1 0.000053347 -0.000008477 0.000153233 18 1 -0.000148818 -0.000027370 0.000168132 19 6 -0.000751759 -0.000107870 0.001068661 20 1 0.000053443 0.000008472 0.000153277 21 1 -0.000148748 0.000027474 0.000168174 22 1 -0.000162412 -0.000002321 -0.000011305 23 1 -0.000162475 0.000002299 -0.000011277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177970 RMS 0.000444552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032277631 at pt 49 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25505 NET REACTION COORDINATE UP TO THIS POINT = 4.63026 # 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 -2.300803 0.000068 0.326121 2 6 0 -0.390353 -0.779029 -0.798040 3 6 0 -0.390318 0.778941 -0.798144 4 1 0 -2.117922 0.000121 1.410192 5 1 0 -0.374223 -1.232835 -1.806819 6 1 0 -0.374191 1.232611 -1.806984 7 1 0 -3.354828 0.000080 0.015029 8 8 0 -1.679437 1.154952 -0.268028 9 8 0 -1.679501 -1.154912 -0.267908 10 6 0 0.650816 0.670752 1.465512 11 6 0 0.768301 1.302382 0.094216 12 6 0 0.768224 -1.302400 0.094415 13 6 0 0.650773 -0.670552 1.465614 14 1 0 0.574028 1.309700 2.330813 15 1 0 0.573943 -1.309364 2.331012 16 6 0 2.079145 0.773101 -0.552220 17 1 0 2.186428 1.165157 -1.577420 18 1 0 2.945539 1.155817 0.015880 19 6 0 2.079103 -0.773298 -0.552097 20 1 0 2.186372 -1.165523 -1.577233 21 1 0 2.945472 -1.155971 0.016071 22 1 0 0.752060 -2.408478 0.140218 23 1 0 0.752205 2.408467 0.139848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.349585 0.000000 3 C 2.349589 1.557971 0.000000 4 H 1.099388 2.909958 2.909969 0.000000 5 H 3.127490 1.106271 2.250540 3.861325 0.000000 6 H 3.127481 2.250539 1.106271 3.861328 2.465446 7 H 1.098975 3.171152 3.171150 1.864515 3.704486 8 O 1.439746 2.383890 1.443687 2.083825 3.126178 9 O 1.439745 1.443686 2.383890 2.083826 2.019424 10 C 3.234206 2.882632 2.493954 2.849337 3.922054 11 C 3.342036 2.543791 1.553285 3.428988 3.368475 12 C 3.342011 1.553285 2.543790 3.428946 2.219171 13 C 3.234188 2.493960 2.882620 2.849306 3.474996 14 H 3.741468 3.883625 3.316932 3.131954 4.948097 15 H 3.741438 3.316939 3.883611 3.131900 4.245765 16 C 4.533543 2.927108 2.481686 4.697226 3.408345 17 H 5.011601 3.320707 2.719569 5.367547 3.515668 18 H 5.381088 3.941354 3.454362 5.377581 4.477579 19 C 4.533535 2.481680 2.927119 4.697209 2.793620 20 H 5.011596 2.719564 3.320731 5.367530 2.571748 21 H 5.381074 3.454358 3.941361 5.377553 3.788035 22 H 3.893023 2.200123 3.513573 3.956132 2.538032 23 H 3.893063 3.513575 2.200123 3.956202 4.279888 6 7 8 9 10 6 H 0.000000 7 H 3.704465 0.000000 8 O 2.019427 2.054456 0.000000 9 O 3.126157 2.054454 2.309865 0.000000 10 C 3.474991 4.312643 2.944434 3.430477 0.000000 11 C 2.219171 4.324633 2.478786 3.487286 1.514335 12 C 3.368489 4.324618 3.487261 2.478788 2.405623 13 C 3.922051 4.312630 3.430431 2.944465 1.341305 14 H 4.245754 4.744878 3.443258 4.231555 1.078377 15 H 4.948091 4.744856 4.231499 3.443290 2.162373 16 C 2.793643 5.517916 3.788604 4.233851 2.474236 17 H 2.571774 5.882076 4.081608 4.694992 3.444122 18 H 3.788053 6.405494 4.633682 5.177934 2.757258 19 C 3.408382 5.517912 4.233848 3.788601 2.862871 20 H 3.515724 5.882076 4.695008 4.081595 3.871451 21 H 4.477612 6.405484 5.177920 4.633683 3.271580 22 H 4.279903 4.762705 4.333230 2.765951 3.353850 23 H 2.538023 4.762733 2.765962 4.333259 2.187994 11 12 13 14 15 11 C 0.000000 12 C 2.604782 0.000000 13 C 2.405621 1.514335 0.000000 14 H 2.245030 3.444162 2.162374 0.000000 15 H 3.444161 2.245030 1.078377 2.619064 0.000000 16 C 1.554455 2.538574 2.862872 3.296239 3.862036 17 H 2.196425 3.300783 3.871449 4.230249 4.898898 18 H 2.183571 3.284768 3.271590 3.317628 4.130547 19 C 2.538576 1.554455 2.474235 3.862033 3.296238 20 H 3.300791 2.196425 3.444122 4.898898 4.230247 21 H 3.284764 2.183572 2.757254 4.130533 3.317624 22 H 3.711180 1.107144 2.187994 4.319172 2.457510 23 H 1.107144 3.711180 3.353849 2.457511 4.319172 16 17 18 19 20 16 C 0.000000 17 H 1.102838 0.000000 18 H 1.104467 1.764920 0.000000 19 C 1.546399 2.195544 2.189701 0.000000 20 H 2.195544 2.330680 2.915984 1.102838 0.000000 21 H 2.189702 2.915989 2.311787 1.104467 1.764919 22 H 3.516116 4.216462 4.187004 2.216790 2.559653 23 H 2.216789 2.559654 2.528877 3.516117 4.216469 21 22 23 21 H 0.000000 22 H 2.528881 0.000000 23 H 4.186999 4.816945 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281825 1.1669056 1.0586708 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8805429651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000821 0.000000 0.001004 Rot= 1.000000 0.000000 -0.000157 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008777888 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.90D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456767 0.000000189 0.000506304 2 6 -0.000049026 -0.000006874 -0.000127461 3 6 -0.000049026 0.000006812 -0.000127562 4 1 0.000121016 0.000000019 -0.000160628 5 1 0.000007294 -0.000000462 -0.000007649 6 1 0.000007315 0.000000448 -0.000007659 7 1 0.000189373 0.000000017 0.000187409 8 8 -0.000303369 -0.000197180 -0.000394120 9 8 -0.000303262 0.000197309 -0.000393656 10 6 0.000103735 0.000051460 0.000076759 11 6 -0.000131873 -0.000002194 0.000036702 12 6 -0.000131708 0.000002082 0.000036588 13 6 0.000103889 -0.000051821 0.000076774 14 1 0.000051358 -0.000052554 -0.000090967 15 1 0.000051406 0.000052571 -0.000091066 16 6 -0.000029247 0.000020774 0.000178824 17 1 0.000009827 -0.000005604 0.000041640 18 1 -0.000026736 -0.000005042 0.000015877 19 6 -0.000029068 -0.000020654 0.000178885 20 1 0.000009862 0.000005628 0.000041686 21 1 -0.000026747 0.000005083 0.000015885 22 1 -0.000015877 0.000010121 0.000003703 23 1 -0.000015903 -0.000010129 0.000003731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506304 RMS 0.000140528 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 = 0.000000238 at pt 15 Maximum DWI gradient std dev = 0.088409333 at pt 39 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24027 NET REACTION COORDINATE UP TO THIS POINT = 4.87053 # 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 -2.285030 0.000075 0.342938 2 6 0 -0.390652 -0.779364 -0.801562 3 6 0 -0.390616 0.779273 -0.801669 4 1 0 -2.063771 0.000136 1.420163 5 1 0 -0.372201 -1.233678 -1.809907 6 1 0 -0.372155 1.233447 -1.810077 7 1 0 -3.349257 0.000086 0.069064 8 8 0 -1.683268 1.152343 -0.277178 9 8 0 -1.683329 -1.152300 -0.277037 10 6 0 0.649256 0.670772 1.465558 11 6 0 0.765511 1.302365 0.094129 12 6 0 0.765439 -1.302386 0.094322 13 6 0 0.649216 -0.670584 1.465657 14 1 0 0.575802 1.309728 2.330905 15 1 0 0.575726 -1.309408 2.331098 16 6 0 2.078451 0.773180 -0.548256 17 1 0 2.189187 1.165214 -1.573002 18 1 0 2.942938 1.155817 0.022767 19 6 0 2.078412 -0.773370 -0.548136 20 1 0 2.189135 -1.165570 -1.572820 21 1 0 2.942875 -1.155962 0.022953 22 1 0 0.748662 -2.408447 0.140154 23 1 0 0.748795 2.408432 0.139797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346503 0.000000 3 C 2.346505 1.558638 0.000000 4 H 1.099713 2.888426 2.888432 0.000000 5 H 3.133018 1.106120 2.251412 3.849293 0.000000 6 H 3.133014 2.251411 1.106120 3.849295 2.467124 7 H 1.098902 3.181018 3.181017 1.864925 3.730357 8 O 1.440272 2.382715 1.444030 2.086463 3.124300 9 O 1.440271 1.444030 2.382714 2.086464 2.018755 10 C 3.212498 2.885157 2.496682 2.795054 3.924152 11 C 3.326209 2.544125 1.553289 3.385114 3.369162 12 C 3.326196 1.553289 2.544125 3.385092 2.219242 13 C 3.212489 2.496686 2.885152 2.795037 3.477022 14 H 3.721769 3.887247 3.320898 3.084125 4.951156 15 H 3.721754 3.320902 3.887240 3.084096 4.248791 16 C 4.520165 2.927632 2.482045 4.650835 3.409536 17 H 5.004697 3.321457 2.720163 5.329549 3.517316 18 H 5.363758 3.941734 3.454571 5.324983 4.478674 19 C 4.520161 2.482043 2.927640 4.650826 2.794540 20 H 5.004699 2.720165 3.321476 5.329543 2.573187 21 H 5.363749 3.454570 3.941738 5.324965 3.788818 22 H 3.878838 2.199721 3.513765 3.917839 2.537548 23 H 3.878860 3.513765 2.199721 3.917877 4.280531 6 7 8 9 10 6 H 0.000000 7 H 3.730347 0.000000 8 O 2.018756 2.055018 0.000000 9 O 3.124289 2.055017 2.304644 0.000000 10 C 3.477020 4.288137 2.951221 3.435285 0.000000 11 C 2.219242 4.316002 2.481309 3.487114 1.514345 12 C 3.369170 4.315993 3.487102 2.481310 2.405647 13 C 3.924151 4.288130 3.435261 2.951237 1.341356 14 H 4.248785 4.715631 3.454022 4.238705 1.078187 15 H 4.951154 4.715619 4.238677 3.454038 2.162332 16 C 2.794550 5.517135 3.790486 4.234623 2.471544 17 H 2.573195 5.893069 4.083532 4.695400 3.442195 18 H 3.788824 6.397623 4.635921 5.178768 2.752797 19 C 3.409559 5.517133 4.234623 3.790485 2.860593 20 H 3.517354 5.893074 4.695415 4.083529 3.869770 21 H 4.478694 6.397616 5.178760 4.635922 3.267836 22 H 4.280539 4.753843 4.332167 2.768850 3.353828 23 H 2.537544 4.753859 2.768856 4.332182 2.187925 11 12 13 14 15 11 C 0.000000 12 C 2.604751 0.000000 13 C 2.405647 1.514345 0.000000 14 H 2.244818 3.444040 2.162332 0.000000 15 H 3.444039 2.244818 1.078187 2.619136 0.000000 16 C 1.554512 2.538678 2.860596 3.291718 3.858243 17 H 2.196586 3.300921 3.869769 4.226628 4.895816 18 H 2.183520 3.284720 3.267848 3.309762 4.124248 19 C 2.538679 1.554512 2.471543 3.858239 3.291715 20 H 3.300928 2.196587 3.442194 4.895816 4.226625 21 H 3.284715 2.183520 2.752790 4.124234 3.309754 22 H 3.711135 1.107136 2.187925 4.319039 2.457241 23 H 1.107136 3.711135 3.353828 2.457241 4.319039 16 17 18 19 20 16 C 0.000000 17 H 1.102751 0.000000 18 H 1.104452 1.764854 0.000000 19 C 1.546551 2.195617 2.189771 0.000000 20 H 2.195617 2.330784 2.915982 1.102751 0.000000 21 H 2.189771 2.915987 2.311779 1.104452 1.764854 22 H 3.516390 4.216760 4.187195 2.217082 2.560076 23 H 2.217081 2.560078 2.529230 3.516390 4.216767 21 22 23 21 H 0.000000 22 H 2.529234 0.000000 23 H 4.187188 4.816879 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267703 1.1685130 1.0611514 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9883102386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_IRCendotsPM6I.chk" B after Tr= 0.000697 0.000000 0.000951 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056307011 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=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.10D-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 0.000048415 0.000000200 0.000033859 2 6 -0.000032581 -0.000007611 -0.000035455 3 6 -0.000032602 0.000007615 -0.000035513 4 1 -0.000056784 0.000000015 -0.000373278 5 1 0.000004071 0.000003673 -0.000000850 6 1 0.000004088 -0.000003688 -0.000000842 7 1 0.000384761 0.000000024 0.000094683 8 8 -0.000126027 -0.000215494 0.000146389 9 8 -0.000125926 0.000215342 0.000146538 10 6 -0.000015581 0.000007984 -0.000003170 11 6 -0.000014043 0.000001375 -0.000009683 12 6 -0.000013978 -0.000001405 -0.000009732 13 6 -0.000015509 -0.000008093 -0.000003191 14 1 -0.000001756 -0.000000751 -0.000002457 15 1 -0.000001747 0.000000744 -0.000002467 16 6 0.000000828 0.000001645 0.000021581 17 1 0.000000928 -0.000000834 0.000005031 18 1 -0.000003569 -0.000000734 0.000001585 19 6 0.000000836 -0.000001584 0.000021504 20 1 0.000000925 0.000000850 0.000005024 21 1 -0.000003565 0.000000732 0.000001573 22 1 -0.000000588 0.000000609 -0.000000570 23 1 -0.000000599 -0.000000614 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384761 RMS 0.000083196 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 = 0.000000806 at pt 23 Maximum DWI gradient std dev = 0.430059354 at pt 139 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25104 NET REACTION COORDINATE UP TO THIS POINT = 5.12157 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000321 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -5.12157 2 -0.10785 -4.87053 3 -0.10767 -4.63026 4 -0.10712 -4.37521 5 -0.10602 -4.12203 6 -0.10390 -3.86680 7 -0.10037 -3.60961 8 -0.09541 -3.35193 9 -0.08917 -3.09414 10 -0.08186 -2.83630 11 -0.07371 -2.57846 12 -0.06493 -2.32060 13 -0.05573 -2.06275 14 -0.04629 -1.80491 15 -0.03684 -1.54707 16 -0.02760 -1.28923 17 -0.01891 -1.03140 18 -0.01119 -0.77356 19 -0.00506 -0.51572 20 -0.00122 -0.25788 21 0.00000 0.00000 22 -0.00095 0.25778 23 -0.00327 0.51555 24 -0.00630 0.77332 25 -0.00961 1.03111 26 -0.01297 1.28891 27 -0.01626 1.54673 28 -0.01939 1.80456 29 -0.02234 2.06240 30 -0.02507 2.32025 31 -0.02759 2.57810 32 -0.02990 2.83596 33 -0.03201 3.09383 34 -0.03392 3.35170 35 -0.03564 3.60956 36 -0.03720 3.86742 37 -0.03860 4.12528 38 -0.03985 4.38314 39 -0.04097 4.64099 40 -0.04198 4.89884 41 -0.04288 5.15668 42 -0.04368 5.41451 43 -0.04440 5.67235 44 -0.04504 5.93019 45 -0.04562 6.18804 46 -0.04614 6.44589 47 -0.04661 6.70375 48 -0.04703 6.96162 49 -0.04741 7.21950 50 -0.04775 7.47738 51 -0.04806 7.73526 52 -0.04833 7.99314 53 -0.04858 8.25103 54 -0.04880 8.50892 55 -0.04899 8.76681 56 -0.04916 9.02470 57 -0.04931 9.28259 58 -0.04945 9.54048 59 -0.04956 9.79837 60 -0.04966 10.05626 61 -0.04975 10.31416 62 -0.04983 10.57205 63 -0.04989 10.82995 64 -0.04994 11.08784 65 -0.04999 11.34574 66 -0.05003 11.60363 -------------------------------------------------------------------------- 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 -2.285030 0.000075 0.342938 2 6 0 -0.390652 -0.779364 -0.801562 3 6 0 -0.390616 0.779273 -0.801669 4 1 0 -2.063771 0.000136 1.420163 5 1 0 -0.372201 -1.233678 -1.809907 6 1 0 -0.372155 1.233447 -1.810077 7 1 0 -3.349257 0.000086 0.069064 8 8 0 -1.683268 1.152343 -0.277178 9 8 0 -1.683329 -1.152300 -0.277037 10 6 0 0.649256 0.670772 1.465558 11 6 0 0.765511 1.302365 0.094129 12 6 0 0.765439 -1.302386 0.094322 13 6 0 0.649216 -0.670584 1.465657 14 1 0 0.575802 1.309728 2.330905 15 1 0 0.575726 -1.309408 2.331098 16 6 0 2.078451 0.773180 -0.548256 17 1 0 2.189187 1.165214 -1.573002 18 1 0 2.942938 1.155817 0.022767 19 6 0 2.078412 -0.773370 -0.548136 20 1 0 2.189135 -1.165570 -1.572820 21 1 0 2.942875 -1.155962 0.022953 22 1 0 0.748662 -2.408447 0.140154 23 1 0 0.748795 2.408432 0.139797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346503 0.000000 3 C 2.346505 1.558638 0.000000 4 H 1.099713 2.888426 2.888432 0.000000 5 H 3.133018 1.106120 2.251412 3.849293 0.000000 6 H 3.133014 2.251411 1.106120 3.849295 2.467124 7 H 1.098902 3.181018 3.181017 1.864925 3.730357 8 O 1.440272 2.382715 1.444030 2.086463 3.124300 9 O 1.440271 1.444030 2.382714 2.086464 2.018755 10 C 3.212498 2.885157 2.496682 2.795054 3.924152 11 C 3.326209 2.544125 1.553289 3.385114 3.369162 12 C 3.326196 1.553289 2.544125 3.385092 2.219242 13 C 3.212489 2.496686 2.885152 2.795037 3.477022 14 H 3.721769 3.887247 3.320898 3.084125 4.951156 15 H 3.721754 3.320902 3.887240 3.084096 4.248791 16 C 4.520165 2.927632 2.482045 4.650835 3.409536 17 H 5.004697 3.321457 2.720163 5.329549 3.517316 18 H 5.363758 3.941734 3.454571 5.324983 4.478674 19 C 4.520161 2.482043 2.927640 4.650826 2.794540 20 H 5.004699 2.720165 3.321476 5.329543 2.573187 21 H 5.363749 3.454570 3.941738 5.324965 3.788818 22 H 3.878838 2.199721 3.513765 3.917839 2.537548 23 H 3.878860 3.513765 2.199721 3.917877 4.280531 6 7 8 9 10 6 H 0.000000 7 H 3.730347 0.000000 8 O 2.018756 2.055018 0.000000 9 O 3.124289 2.055017 2.304644 0.000000 10 C 3.477020 4.288137 2.951221 3.435285 0.000000 11 C 2.219242 4.316002 2.481309 3.487114 1.514345 12 C 3.369170 4.315993 3.487102 2.481310 2.405647 13 C 3.924151 4.288130 3.435261 2.951237 1.341356 14 H 4.248785 4.715631 3.454022 4.238705 1.078187 15 H 4.951154 4.715619 4.238677 3.454038 2.162332 16 C 2.794550 5.517135 3.790486 4.234623 2.471544 17 H 2.573195 5.893069 4.083532 4.695400 3.442195 18 H 3.788824 6.397623 4.635921 5.178768 2.752797 19 C 3.409559 5.517133 4.234623 3.790485 2.860593 20 H 3.517354 5.893074 4.695415 4.083529 3.869770 21 H 4.478694 6.397616 5.178760 4.635922 3.267836 22 H 4.280539 4.753843 4.332167 2.768850 3.353828 23 H 2.537544 4.753859 2.768856 4.332182 2.187925 11 12 13 14 15 11 C 0.000000 12 C 2.604751 0.000000 13 C 2.405647 1.514345 0.000000 14 H 2.244818 3.444040 2.162332 0.000000 15 H 3.444039 2.244818 1.078187 2.619136 0.000000 16 C 1.554512 2.538678 2.860596 3.291718 3.858243 17 H 2.196586 3.300921 3.869769 4.226628 4.895816 18 H 2.183520 3.284720 3.267848 3.309762 4.124248 19 C 2.538679 1.554512 2.471543 3.858239 3.291715 20 H 3.300928 2.196587 3.442194 4.895816 4.226625 21 H 3.284715 2.183520 2.752790 4.124234 3.309754 22 H 3.711135 1.107136 2.187925 4.319039 2.457241 23 H 1.107136 3.711135 3.353828 2.457241 4.319039 16 17 18 19 20 16 C 0.000000 17 H 1.102751 0.000000 18 H 1.104452 1.764854 0.000000 19 C 1.546551 2.195617 2.189771 0.000000 20 H 2.195617 2.330784 2.915982 1.102751 0.000000 21 H 2.189771 2.915987 2.311779 1.104452 1.764854 22 H 3.516390 4.216760 4.187195 2.217082 2.560076 23 H 2.217081 2.560078 2.529230 3.516390 4.216767 21 22 23 21 H 0.000000 22 H 2.529234 0.000000 23 H 4.187188 4.816879 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267703 1.1685130 1.0611514 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80242 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63756 -0.61710 -0.58682 Alpha occ. eigenvalues -- -0.55831 -0.53877 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 1 1 C 1S 0.25578 0.27681 0.00000 0.30445 0.00000 2 1PX 0.12898 0.08086 0.00001 -0.02957 0.00000 3 1PY -0.00001 -0.00001 0.25044 0.00000 -0.12147 4 1PZ -0.08827 -0.09115 -0.00002 0.02280 0.00001 5 2 C 1S 0.33689 -0.03949 -0.18854 -0.31426 -0.17605 6 1PX -0.05475 -0.18242 0.11480 0.00625 -0.11473 7 1PY 0.06920 0.00227 0.10435 -0.03597 0.10012 8 1PZ 0.08050 0.00078 -0.06287 0.07148 -0.02904 9 3 C 1S 0.33689 -0.03950 0.18855 -0.31427 0.17604 10 1PX -0.05475 -0.18241 -0.11480 0.00625 0.11473 11 1PY -0.06918 -0.00226 0.10436 0.03598 0.10012 12 1PZ 0.08051 0.00078 0.06286 0.07147 0.02903 13 4 H 1S 0.09315 0.08480 0.00000 0.14898 0.00000 14 5 H 1S 0.10649 -0.02198 -0.07520 -0.16467 -0.08890 15 6 H 1S 0.10649 -0.02198 0.07520 -0.16467 0.08890 16 7 H 1S 0.06989 0.09615 0.00000 0.14396 0.00000 17 8 O 1S 0.35824 0.34672 0.60363 0.01732 -0.18711 18 1PX 0.08949 -0.01294 0.08238 -0.16265 0.08212 19 1PY -0.15966 -0.13614 -0.07759 -0.05782 0.04049 20 1PZ 0.00451 0.02172 0.00267 0.12184 -0.03391 21 9 O 1S 0.35825 0.34673 -0.60363 0.01731 0.18711 22 1PX 0.08950 -0.01293 -0.08238 -0.16265 -0.08212 23 1PY 0.15966 0.13615 -0.07758 0.05784 0.04050 24 1PZ 0.00449 0.02171 -0.00266 0.12183 0.03391 25 10 C 1S 0.18636 -0.23379 0.03720 0.40554 0.16682 26 1PX -0.00714 -0.02692 -0.00493 0.00433 0.00992 27 1PY -0.04465 0.05454 0.02885 -0.13048 0.12682 28 1PZ -0.07817 0.07967 -0.02209 0.03204 -0.07906 29 11 C 1S 0.23211 -0.27103 0.11100 0.00649 0.43033 30 1PX -0.03470 -0.05172 -0.04117 0.03774 0.01611 31 1PY -0.07920 0.07872 0.00673 -0.02618 0.02832 32 1PZ -0.01057 -0.00203 -0.01344 0.17165 -0.01704 33 12 C 1S 0.23211 -0.27103 -0.11101 0.00650 -0.43033 34 1PX -0.03470 -0.05172 0.04117 0.03774 -0.01611 35 1PY 0.07920 -0.07872 0.00673 0.02620 0.02832 36 1PZ -0.01058 -0.00201 0.01344 0.17165 0.01705 37 13 C 1S 0.18636 -0.23379 -0.03720 0.40555 -0.16680 38 1PX -0.00714 -0.02692 0.00493 0.00434 -0.00992 39 1PY 0.04464 -0.05453 0.02885 0.13048 0.12684 40 1PZ -0.07817 0.07968 0.02209 0.03202 0.07904 41 14 H 1S 0.04956 -0.06536 0.01751 0.16353 0.08315 42 15 H 1S 0.04956 -0.06536 -0.01751 0.16353 -0.08314 43 16 C 1S 0.15686 -0.28628 0.03047 -0.07637 0.22737 44 1PX -0.05716 0.06242 -0.01676 0.01078 -0.07475 45 1PY -0.02734 0.04721 0.01896 0.00884 0.13151 46 1PZ 0.02226 -0.03399 0.00462 0.05673 0.03265 47 17 H 1S 0.05818 -0.10693 0.01545 -0.06234 0.10920 48 18 H 1S 0.05402 -0.10952 0.01240 -0.01302 0.10527 49 19 C 1S 0.15686 -0.28628 -0.03048 -0.07636 -0.22738 50 1PX -0.05716 0.06242 0.01676 0.01077 0.07476 51 1PY 0.02735 -0.04722 0.01895 -0.00883 0.13150 52 1PZ 0.02226 -0.03398 -0.00462 0.05673 -0.03267 53 20 H 1S 0.05818 -0.10693 -0.01546 -0.06234 -0.10921 54 21 H 1S 0.05402 -0.10952 -0.01240 -0.01302 -0.10528 55 22 H 1S 0.07151 -0.08577 -0.05453 -0.00643 -0.20687 56 23 H 1S 0.07151 -0.08577 0.05453 -0.00644 0.20687 6 7 8 9 10 O O O O O Eigenvalues -- -0.95214 -0.85726 -0.80242 -0.77610 -0.76452 1 1 C 1S 0.28542 0.44807 0.00000 -0.03721 0.00000 2 1PX -0.03479 -0.10158 0.00001 0.00642 0.00000 3 1PY 0.00000 0.00001 0.24428 0.00000 0.02792 4 1PZ -0.01589 0.10593 -0.00001 0.01450 0.00000 5 2 C 1S -0.20469 0.18187 0.32928 -0.15488 0.06310 6 1PX 0.01934 0.16850 -0.04347 0.08888 -0.00315 7 1PY -0.02370 0.12979 -0.17184 -0.18281 -0.03092 8 1PZ -0.01492 -0.03568 -0.03849 0.16096 -0.07113 9 3 C 1S -0.20468 0.18187 -0.32928 -0.15488 -0.06310 10 1PX 0.01934 0.16850 0.04346 0.08889 0.00315 11 1PY 0.02370 -0.12980 -0.17184 0.18282 -0.03091 12 1PZ -0.01492 -0.03566 0.03851 0.16094 0.07114 13 4 H 1S 0.10679 0.24342 0.00000 -0.01273 0.00000 14 5 H 1S -0.07577 0.07403 0.20383 -0.11081 0.07557 15 6 H 1S -0.07577 0.07403 -0.20383 -0.11081 -0.07557 16 7 H 1S 0.14326 0.24088 0.00000 -0.02217 0.00000 17 8 O 1S 0.05933 -0.34430 0.11170 0.14493 -0.01153 18 1PX -0.15468 -0.10682 -0.28145 -0.02292 -0.02041 19 1PY -0.06607 -0.14258 -0.06166 0.10016 -0.00764 20 1PZ 0.08370 0.10706 0.17339 0.07485 0.04787 21 9 O 1S 0.05933 -0.34430 -0.11170 0.14493 0.01153 22 1PX -0.15468 -0.10681 0.28145 -0.02293 0.02041 23 1PY 0.06609 0.14260 -0.06169 -0.10015 -0.00764 24 1PZ 0.08369 0.10704 -0.17338 0.07486 -0.04787 25 10 C 1S -0.24282 -0.11358 0.09912 -0.15132 0.31419 26 1PX 0.03837 -0.02970 0.02627 0.01155 -0.01462 27 1PY 0.07582 0.04374 0.07198 0.18200 0.22666 28 1PZ -0.01202 -0.05685 -0.00639 -0.19080 0.00000 29 11 C 1S -0.02883 0.08353 0.05505 0.34754 0.09684 30 1PX 0.15358 -0.07589 0.18707 -0.00987 -0.11769 31 1PY 0.01446 -0.02064 0.00706 0.12656 0.00995 32 1PZ -0.07389 -0.07125 0.09355 0.01803 0.23869 33 12 C 1S -0.02884 0.08353 -0.05505 0.34754 -0.09685 34 1PX 0.15357 -0.07589 -0.18707 -0.00987 0.11769 35 1PY -0.01448 0.02063 0.00706 -0.12655 0.00990 36 1PZ -0.07389 -0.07126 -0.09355 0.01804 -0.23869 37 13 C 1S -0.24283 -0.11358 -0.09912 -0.15132 -0.31419 38 1PX 0.03837 -0.02970 -0.02626 0.01154 0.01463 39 1PY -0.07582 -0.04375 0.07198 -0.18203 0.22666 40 1PZ -0.01200 -0.05685 0.00639 -0.19077 -0.00003 41 14 H 1S -0.09660 -0.06186 0.06667 -0.09511 0.22656 42 15 H 1S -0.09661 -0.06186 -0.06667 -0.09511 -0.22656 43 16 C 1S 0.40895 -0.14001 0.21833 -0.11661 -0.30445 44 1PX 0.06025 -0.08878 0.02130 -0.13932 -0.03994 45 1PY -0.08166 0.03759 0.11856 0.11915 -0.16061 46 1PZ -0.02958 -0.00849 0.02723 0.08556 0.06083 47 17 H 1S 0.18850 -0.05696 0.10731 -0.08611 -0.20879 48 18 H 1S 0.18764 -0.09832 0.13922 -0.06777 -0.16872 49 19 C 1S 0.40894 -0.14001 -0.21833 -0.11661 0.30445 50 1PX 0.06025 -0.08878 -0.02130 -0.13932 0.03993 51 1PY 0.08166 -0.03759 0.11855 -0.11913 -0.16062 52 1PZ -0.02959 -0.00848 -0.02725 0.08558 -0.06080 53 20 H 1S 0.18849 -0.05696 -0.10731 -0.08612 0.20879 54 21 H 1S 0.18764 -0.09832 -0.13922 -0.06777 0.16872 55 22 H 1S -0.00816 0.02290 -0.03010 0.22986 -0.05673 56 23 H 1S -0.00815 0.02290 0.03010 0.22986 0.05673 11 12 13 14 15 O O O O O Eigenvalues -- -0.66408 -0.63919 -0.63756 -0.61710 -0.58682 1 1 C 1S -0.09238 0.00000 0.07585 0.00867 0.11324 2 1PX 0.25032 0.00000 0.20125 -0.09350 -0.23969 3 1PY -0.00001 0.25226 0.00003 0.00002 0.00002 4 1PZ 0.02293 -0.00004 0.38430 0.23326 0.30741 5 2 C 1S -0.04129 -0.02179 0.01543 0.00265 0.04146 6 1PX -0.00524 -0.22808 -0.08789 0.19265 -0.12297 7 1PY 0.18498 0.01273 -0.09023 -0.14628 -0.12273 8 1PZ 0.26338 -0.04788 0.16995 0.03826 -0.08607 9 3 C 1S -0.04129 0.02179 0.01543 0.00265 0.04146 10 1PX -0.00525 0.22809 -0.08785 0.19266 -0.12297 11 1PY -0.18495 0.01271 0.09026 0.14628 0.12273 12 1PZ 0.26340 0.04786 0.16994 0.03825 -0.08609 13 4 H 1S -0.00988 -0.00002 0.30935 0.14928 0.23405 14 5 H 1S -0.22877 0.01109 -0.06613 0.02588 0.10658 15 6 H 1S -0.22878 -0.01109 -0.06613 0.02587 0.10659 16 7 H 1S -0.20511 0.00001 -0.14669 0.03178 0.17311 17 8 O 1S -0.06701 -0.03201 -0.10882 0.18563 0.02283 18 1PX 0.11200 -0.21850 0.30409 -0.04172 0.13927 19 1PY -0.13045 -0.06768 0.00787 0.30291 0.22042 20 1PZ 0.12706 0.22037 0.15107 0.12371 -0.09122 21 9 O 1S -0.06701 0.03202 -0.10882 0.18563 0.02283 22 1PX 0.11200 0.21847 0.30411 -0.04174 0.13926 23 1PY 0.13046 -0.06772 -0.00787 -0.30289 -0.22044 24 1PZ 0.12704 -0.22038 0.15105 0.12374 -0.09119 25 10 C 1S -0.07330 -0.19972 0.00328 0.00737 -0.01672 26 1PX -0.00862 -0.00743 -0.10393 -0.07534 0.06375 27 1PY -0.09216 -0.13716 0.10374 -0.18923 -0.05593 28 1PZ -0.23364 -0.12306 0.13618 0.01821 -0.17527 29 11 C 1S -0.04085 0.21665 -0.02434 -0.05355 -0.03379 30 1PX -0.03119 -0.08995 -0.12652 -0.11581 0.03302 31 1PY -0.24847 0.06672 0.15942 -0.15745 -0.06880 32 1PZ 0.05425 -0.14604 0.00194 -0.17561 0.12107 33 12 C 1S -0.04085 -0.21664 -0.02437 -0.05355 -0.03379 34 1PX -0.03118 0.08997 -0.12652 -0.11580 0.03302 35 1PY 0.24848 0.06676 -0.15941 0.15743 0.06881 36 1PZ 0.05421 0.14603 0.00198 -0.17563 0.12106 37 13 C 1S -0.07331 0.19971 0.00330 0.00738 -0.01672 38 1PX -0.00862 0.00744 -0.10393 -0.07533 0.06375 39 1PY 0.09213 -0.13713 -0.10373 0.18923 0.05590 40 1PZ -0.23366 0.12305 0.13622 0.01819 -0.17528 41 14 H 1S -0.18888 -0.21572 0.11784 -0.05823 -0.12754 42 15 H 1S -0.18888 0.21570 0.11787 -0.05823 -0.12754 43 16 C 1S 0.01384 -0.15168 0.03412 0.00497 0.00338 44 1PX -0.02110 -0.15529 0.17113 -0.14397 0.13672 45 1PY -0.13486 -0.07061 0.04519 -0.10889 -0.06571 46 1PZ 0.07917 0.01627 -0.11413 -0.21394 0.28972 47 17 H 1S -0.08007 -0.10904 0.10727 0.09917 -0.18818 48 18 H 1S -0.01134 -0.16093 0.07694 -0.17255 0.16053 49 19 C 1S 0.01383 0.15168 0.03414 0.00497 0.00338 50 1PX -0.02109 0.15527 0.17115 -0.14396 0.13672 51 1PY 0.13488 -0.07062 -0.04522 0.10886 0.06575 52 1PZ 0.07915 -0.01623 -0.11412 -0.21396 0.28971 53 20 H 1S -0.08008 0.10902 0.10728 0.09917 -0.18818 54 21 H 1S -0.01134 0.16092 0.07696 -0.17255 0.16053 55 22 H 1S -0.17901 -0.14078 0.09423 -0.13295 -0.05935 56 23 H 1S -0.17901 0.14077 0.09425 -0.13294 -0.05935 16 17 18 19 20 O O O O O Eigenvalues -- -0.55831 -0.53877 -0.51919 -0.51495 -0.50929 1 1 C 1S 0.00000 -0.03639 -0.05122 0.00000 -0.06369 2 1PX 0.00001 0.38764 -0.12141 -0.00001 0.13252 3 1PY 0.27840 0.00000 0.00000 -0.09565 -0.00001 4 1PZ -0.00001 0.22228 -0.05417 0.00000 -0.08610 5 2 C 1S -0.18762 -0.00656 0.08200 0.07723 0.06386 6 1PX -0.15833 0.06882 0.16404 0.04152 0.22091 7 1PY 0.06222 0.04983 0.11933 0.01394 0.03404 8 1PZ 0.23507 -0.19586 0.10019 0.31329 -0.03709 9 3 C 1S 0.18762 -0.00656 0.08200 -0.07722 0.06386 10 1PX 0.15833 0.06881 0.16404 -0.04151 0.22091 11 1PY 0.06218 -0.04986 -0.11933 0.01390 -0.03405 12 1PZ -0.23509 -0.19586 0.10022 -0.31328 -0.03708 13 4 H 1S 0.00000 0.18600 -0.08184 -0.00001 -0.07883 14 5 H 1S -0.27239 0.10925 -0.06344 -0.17679 0.05563 15 6 H 1S 0.27239 0.10925 -0.06345 0.17679 0.05563 16 7 H 1S 0.00000 -0.33917 0.07292 0.00000 -0.11761 17 8 O 1S -0.07297 0.06095 0.08211 0.09905 0.06801 18 1PX -0.24652 -0.06626 -0.10513 -0.25180 -0.20322 19 1PY -0.13317 0.00535 0.13243 0.17465 0.04644 20 1PZ 0.10640 0.18475 0.08282 -0.27059 0.18244 21 9 O 1S 0.07297 0.06095 0.08211 -0.09905 0.06801 22 1PX 0.24651 -0.06626 -0.10515 0.25181 -0.20322 23 1PY -0.13320 -0.00532 -0.13242 0.17467 -0.04640 24 1PZ -0.10638 0.18476 0.08282 0.27057 0.18244 25 10 C 1S 0.12713 -0.02442 -0.02784 -0.03580 0.00879 26 1PX -0.02264 0.11456 -0.06761 0.03522 -0.08967 27 1PY 0.08190 0.01301 0.36896 -0.00125 -0.19057 28 1PZ 0.15650 0.16324 0.14676 0.06788 -0.06231 29 11 C 1S -0.12285 -0.00844 -0.01285 0.01210 -0.01892 30 1PX -0.06424 0.23756 -0.15553 0.17475 -0.17551 31 1PY -0.13002 -0.01413 -0.08985 0.27945 0.06365 32 1PZ -0.09112 -0.11562 0.02335 0.02358 -0.02894 33 12 C 1S 0.12285 -0.00844 -0.01285 -0.01210 -0.01892 34 1PX 0.06424 0.23756 -0.15552 -0.17475 -0.17552 35 1PY -0.13001 0.01410 0.08984 0.27946 -0.06364 36 1PZ 0.09114 -0.11563 0.02334 -0.02363 -0.02893 37 13 C 1S -0.12713 -0.02442 -0.02785 0.03580 0.00879 38 1PX 0.02264 0.11455 -0.06763 -0.03523 -0.08966 39 1PY 0.08188 -0.01299 -0.36893 -0.00127 0.19057 40 1PZ -0.15651 0.16325 0.14682 -0.06787 -0.06234 41 14 H 1S 0.19259 0.08029 0.23605 0.01910 -0.11286 42 15 H 1S -0.19259 0.08029 0.23605 -0.01910 -0.11286 43 16 C 1S 0.02915 0.01128 0.02208 -0.06605 -0.06488 44 1PX 0.01244 -0.17915 0.10614 -0.04314 0.33879 45 1PY 0.00039 0.03252 -0.25758 -0.00640 0.22716 46 1PZ -0.10203 0.22740 0.13968 0.06482 0.06952 47 17 H 1S 0.08825 -0.14971 -0.14805 -0.07994 0.00598 48 18 H 1S -0.01427 -0.00046 0.06246 -0.03538 0.24818 49 19 C 1S -0.02915 0.01128 0.02208 0.06605 -0.06488 50 1PX -0.01244 -0.17915 0.10615 0.04315 0.33878 51 1PY 0.00041 -0.03248 0.25760 -0.00640 -0.22717 52 1PZ 0.10203 0.22741 0.13965 -0.06482 0.06955 53 20 H 1S -0.08825 -0.14971 -0.14805 0.07993 0.00598 54 21 H 1S 0.01426 -0.00046 0.06246 0.03539 0.24818 55 22 H 1S 0.15394 -0.01987 -0.06761 -0.21509 0.03780 56 23 H 1S -0.15394 -0.01986 -0.06762 0.21509 0.03780 21 22 23 24 25 O O O O O Eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 1 1 C 1S -0.01928 0.00000 0.00000 0.05197 0.00000 2 1PX 0.20532 -0.00001 -0.00002 0.17532 0.00000 3 1PY 0.00000 0.03188 -0.22512 -0.00003 0.03326 4 1PZ 0.10666 0.00000 0.00002 -0.18584 0.00000 5 2 C 1S -0.03292 0.03727 0.06784 -0.04696 0.03828 6 1PX -0.01640 0.01549 -0.16556 0.03572 0.14520 7 1PY 0.03362 0.01945 0.02005 -0.36780 -0.07660 8 1PZ -0.24993 -0.08628 -0.08096 -0.04942 -0.01518 9 3 C 1S -0.03293 -0.03726 -0.06784 -0.04696 -0.03828 10 1PX -0.01641 -0.01549 0.16556 0.03575 -0.14521 11 1PY -0.03365 0.01946 0.02001 0.36779 -0.07659 12 1PZ -0.24992 0.08630 0.08096 -0.04945 0.01519 13 4 H 1S 0.10457 0.00000 0.00000 -0.08687 0.00000 14 5 H 1S 0.15700 0.07025 0.08410 0.13106 0.06414 15 6 H 1S 0.15699 -0.07026 -0.08411 0.13104 -0.06413 16 7 H 1S -0.19208 0.00001 0.00000 -0.07194 0.00000 17 8 O 1S 0.03059 -0.03203 0.16151 -0.09136 -0.05460 18 1PX -0.13447 0.09076 -0.08292 0.01227 0.06609 19 1PY 0.01759 -0.00970 0.45144 -0.19822 -0.33034 20 1PZ 0.04218 0.14518 -0.01024 0.02034 -0.19598 21 9 O 1S 0.03059 0.03203 -0.16149 -0.09138 0.05460 22 1PX -0.13448 -0.09074 0.08295 0.01228 -0.06610 23 1PY -0.01758 -0.00971 0.45142 0.19827 -0.33032 24 1PZ 0.04217 -0.14519 0.01019 0.02031 0.19603 25 10 C 1S 0.05423 -0.03612 0.04071 -0.00521 0.01023 26 1PX -0.01394 -0.06219 -0.01902 -0.06896 0.02609 27 1PY 0.22343 0.00901 0.01717 -0.12690 0.00672 28 1PZ -0.27445 0.22440 0.05068 0.02510 0.05504 29 11 C 1S -0.00789 -0.08491 0.02412 0.01389 0.04189 30 1PX -0.04850 -0.17931 -0.04257 -0.15232 0.20614 31 1PY -0.01458 0.37600 -0.15814 0.09487 -0.01948 32 1PZ 0.33891 -0.08568 -0.13166 -0.07005 -0.07858 33 12 C 1S -0.00789 0.08492 -0.02412 0.01388 -0.04189 34 1PX -0.04849 0.17934 0.04258 -0.15231 -0.20614 35 1PY 0.01466 0.37600 -0.15811 -0.09488 -0.01946 36 1PZ 0.33891 0.08560 0.13169 -0.07003 0.07858 37 13 C 1S 0.05423 0.03611 -0.04071 -0.00521 -0.01023 38 1PX -0.01394 0.06219 0.01903 -0.06895 -0.02609 39 1PY -0.22347 0.00899 0.01714 0.12691 0.00671 40 1PZ -0.27443 -0.22438 -0.05069 0.02507 -0.05504 41 14 H 1S -0.02950 0.12945 0.06531 -0.04445 0.04484 42 15 H 1S -0.02951 -0.12944 -0.06530 -0.04446 -0.04484 43 16 C 1S -0.02275 -0.02972 0.01842 0.03198 0.00746 44 1PX 0.06450 0.14702 -0.17921 0.03745 -0.34383 45 1PY -0.13623 0.01330 -0.00471 -0.39528 0.00951 46 1PZ -0.21412 -0.27093 -0.20114 0.07332 -0.19233 47 17 H 1S 0.11604 0.19134 0.13974 -0.14231 0.12338 48 18 H 1S -0.09561 -0.03075 -0.18021 -0.03768 -0.29077 49 19 C 1S -0.02275 0.02972 -0.01842 0.03198 -0.00746 50 1PX 0.06449 -0.14702 0.17920 0.03748 0.34383 51 1PY 0.13619 0.01333 -0.00473 0.39529 0.00952 52 1PZ -0.21412 0.27094 0.20113 0.07329 0.19232 53 20 H 1S 0.11602 -0.19134 -0.13972 -0.14233 -0.12338 54 21 H 1S -0.09561 0.03076 0.18022 -0.03766 0.29077 55 22 H 1S -0.00276 -0.24615 0.11380 0.08093 0.00061 56 23 H 1S -0.00273 0.24615 -0.11381 0.08092 -0.00061 26 27 28 29 30 O O O O O Eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 1 1 C 1S 0.00000 -0.05503 0.00651 0.00000 0.03118 2 1PX -0.00001 -0.06612 -0.09295 -0.00001 0.13744 3 1PY -0.01153 0.00001 -0.00001 0.03767 0.00001 4 1PZ 0.00001 0.13360 -0.12797 -0.00002 0.16054 5 2 C 1S -0.00502 0.02755 0.05542 0.02539 0.01760 6 1PX -0.01583 -0.04812 0.02193 0.12143 0.10346 7 1PY 0.01468 0.35668 -0.01767 0.01624 -0.05684 8 1PZ -0.05095 -0.00376 0.00916 0.21042 0.11958 9 3 C 1S 0.00502 0.02755 0.05543 -0.02538 0.01760 10 1PX 0.01582 -0.04814 0.02197 -0.12142 0.10346 11 1PY 0.01463 -0.35668 0.01766 0.01623 0.05685 12 1PZ 0.05095 -0.00373 0.00923 -0.21041 0.11957 13 4 H 1S 0.00001 0.07319 -0.19350 -0.00003 0.22679 14 5 H 1S 0.03875 -0.11428 0.04237 -0.18288 -0.08358 15 6 H 1S -0.03877 -0.11427 0.04232 0.18290 -0.08359 16 7 H 1S 0.00000 -0.00857 0.13235 0.00002 -0.17481 17 8 O 1S 0.00259 0.05723 -0.01140 -0.02017 0.01260 18 1PX 0.15222 -0.07736 0.15594 0.22692 -0.18763 19 1PY 0.04850 0.11739 0.04091 0.15214 -0.06136 20 1PZ 0.18652 -0.02993 0.35018 0.42262 -0.39151 21 9 O 1S -0.00258 0.05723 -0.01140 0.02016 0.01260 22 1PX -0.15222 -0.07735 0.15600 -0.22686 -0.18763 23 1PY 0.04847 -0.11740 -0.04092 0.15209 0.06132 24 1PZ -0.18654 -0.02989 0.35031 -0.42253 -0.39151 25 10 C 1S -0.02930 -0.01600 0.01403 0.01585 -0.00896 26 1PX 0.01340 0.00090 0.53016 0.05256 0.39742 27 1PY -0.01504 -0.21270 -0.00961 0.01423 0.00875 28 1PZ 0.31500 0.03916 0.01563 -0.12672 0.04843 29 11 C 1S -0.02557 0.00615 -0.03489 -0.04374 0.03716 30 1PX 0.20157 0.02118 -0.00807 0.21112 -0.15286 31 1PY 0.03009 0.31181 0.04516 0.03595 -0.04157 32 1PZ -0.30258 0.01758 0.06099 0.20014 -0.06584 33 12 C 1S 0.02558 0.00615 -0.03490 0.04373 0.03716 34 1PX -0.20157 0.02119 -0.00801 -0.21112 -0.15285 35 1PY 0.03009 -0.31182 -0.04516 0.03592 0.04157 36 1PZ 0.30258 0.01757 0.06106 -0.20013 -0.06584 37 13 C 1S 0.02930 -0.01600 0.01404 -0.01584 -0.00896 38 1PX -0.01341 0.00091 0.53018 -0.05239 0.39742 39 1PY -0.01505 0.21271 0.00957 0.01425 -0.00876 40 1PZ -0.31499 0.03919 0.01559 0.12672 0.04843 41 14 H 1S 0.19665 -0.09414 -0.01849 -0.08146 0.01139 42 15 H 1S -0.19667 -0.09410 -0.01851 0.08146 0.01139 43 16 C 1S 0.01648 0.01490 -0.03822 -0.00038 -0.04561 44 1PX -0.14779 0.01411 0.05971 -0.11256 0.10455 45 1PY 0.02133 -0.28132 -0.05293 0.00493 -0.01789 46 1PZ 0.29055 -0.02201 -0.07771 -0.08421 -0.04896 47 17 H 1S -0.23019 -0.06159 0.03511 0.06927 0.01640 48 18 H 1S 0.04621 -0.07334 -0.02885 -0.11754 0.02323 49 19 C 1S -0.01648 0.01491 -0.03822 0.00037 -0.04561 50 1PX 0.14780 0.01410 0.05968 0.11258 0.10455 51 1PY 0.02133 0.28131 0.05292 0.00495 0.01788 52 1PZ -0.29056 -0.02200 -0.07774 0.08419 -0.04897 53 20 H 1S 0.23018 -0.06163 0.03514 -0.06926 0.01640 54 21 H 1S -0.04622 -0.07333 -0.02889 0.11753 0.02323 55 22 H 1S 0.00201 0.27243 0.02260 -0.01382 -0.01825 56 23 H 1S -0.00196 0.27243 0.02260 0.01382 -0.01825 31 32 33 34 35 V V V V V Eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 1 1 C 1S 0.00000 0.00000 -0.21049 0.27736 0.00000 2 1PX 0.00000 0.00002 -0.20645 0.32400 0.00000 3 1PY -0.00415 0.60090 0.00002 -0.00003 -0.06195 4 1PZ 0.00000 -0.00004 0.21309 -0.29833 0.00000 5 2 C 1S -0.06062 -0.07503 -0.15469 0.08375 0.33116 6 1PX -0.09262 0.28682 0.35211 0.30175 -0.14310 7 1PY 0.04589 0.23940 0.08172 -0.03924 0.55360 8 1PZ -0.06767 -0.17261 -0.18910 0.08319 0.02640 9 3 C 1S 0.06062 0.07503 -0.15469 0.08375 -0.33116 10 1PX 0.09263 -0.28681 0.35210 0.30176 0.14313 11 1PY 0.04590 0.23944 -0.08176 0.03924 0.55358 12 1PZ 0.06766 0.17258 -0.18909 0.08318 -0.02648 13 4 H 1S 0.00000 0.00000 0.05421 0.00889 0.00000 14 5 H 1S 0.03364 0.06850 -0.03097 -0.04066 -0.01240 15 6 H 1S -0.03364 -0.06850 -0.03097 -0.04066 0.01240 16 7 H 1S 0.00000 0.00000 0.13147 0.04516 0.00000 17 8 O 1S 0.00680 -0.19792 0.15771 -0.03186 0.02899 18 1PX -0.00318 -0.09706 0.26801 0.16690 0.06696 19 1PY -0.01063 0.25714 -0.30581 0.21648 -0.13836 20 1PZ -0.00883 -0.09995 -0.05615 -0.15692 -0.02160 21 9 O 1S -0.00680 0.19792 0.15771 -0.03186 -0.02899 22 1PX 0.00319 0.09708 0.26803 0.16689 -0.06696 23 1PY -0.01063 0.25715 0.30579 -0.21651 -0.13836 24 1PZ 0.00883 0.09992 -0.05619 -0.15690 0.02162 25 10 C 1S -0.00010 -0.01136 0.02529 -0.00192 0.04036 26 1PX 0.67358 0.01565 -0.01575 -0.04599 -0.02077 27 1PY 0.00359 -0.00979 0.02014 -0.00433 0.06113 28 1PZ 0.05480 0.01928 -0.04582 0.01385 -0.06576 29 11 C 1S -0.00338 -0.03610 0.03202 -0.06412 -0.01995 30 1PX 0.05765 0.01718 0.07741 0.32594 0.02235 31 1PY 0.00374 0.02246 -0.01682 0.04816 0.06612 32 1PZ 0.00981 0.05049 -0.07255 0.12598 -0.04178 33 12 C 1S 0.00338 0.03610 0.03202 -0.06412 0.01995 34 1PX -0.05765 -0.01717 0.07741 0.32593 -0.02236 35 1PY 0.00374 0.02245 0.01681 -0.04816 0.06613 36 1PZ -0.00982 -0.05049 -0.07256 0.12599 0.04177 37 13 C 1S 0.00010 0.01136 0.02529 -0.00192 -0.04036 38 1PX -0.67358 -0.01565 -0.01575 -0.04599 0.02078 39 1PY 0.00362 -0.00979 -0.02015 0.00433 0.06114 40 1PZ -0.05480 -0.01928 -0.04581 0.01385 0.06575 41 14 H 1S -0.00286 -0.00074 0.01286 -0.02236 -0.03085 42 15 H 1S 0.00286 0.00074 0.01286 -0.02236 0.03085 43 16 C 1S -0.05247 0.03094 -0.06626 -0.04634 -0.02443 44 1PX 0.09813 -0.06520 0.11356 0.11956 0.00675 45 1PY -0.05804 0.04596 -0.03878 -0.03736 0.06026 46 1PZ -0.05319 0.02826 -0.05584 -0.04517 -0.00027 47 17 H 1S 0.03002 0.00265 -0.02763 -0.00691 -0.01338 48 18 H 1S -0.00301 -0.02286 0.00698 -0.06044 -0.00812 49 19 C 1S 0.05247 -0.03094 -0.06626 -0.04634 0.02444 50 1PX -0.09813 0.06521 0.11356 0.11956 -0.00675 51 1PY -0.05803 0.04595 0.03876 0.03735 0.06026 52 1PZ 0.05320 -0.02826 -0.05584 -0.04517 0.00026 53 20 H 1S -0.03002 -0.00265 -0.02763 -0.00691 0.01338 54 21 H 1S 0.00301 0.02286 0.00698 -0.06044 0.00813 55 22 H 1S -0.00123 0.03030 0.01436 -0.00005 0.11436 56 23 H 1S 0.00123 -0.03030 0.01436 -0.00005 -0.11436 36 37 38 39 40 V V V V V Eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 1 1 C 1S -0.17751 -0.14008 0.00000 0.00000 0.00000 2 1PX -0.19923 -0.20163 -0.00001 0.00000 -0.00001 3 1PY 0.00001 0.00002 -0.17182 0.01415 -0.24570 4 1PZ 0.14904 0.14444 0.00001 0.00000 0.00002 5 2 C 1S 0.10872 0.12960 -0.13596 -0.22690 0.04408 6 1PX 0.15710 -0.11924 -0.05803 -0.29697 0.07218 7 1PY -0.09344 -0.10181 -0.02291 0.08040 0.13081 8 1PZ 0.21898 0.20716 -0.10673 -0.19816 -0.10278 9 3 C 1S 0.10872 0.12958 0.13597 0.22690 -0.04408 10 1PX 0.15710 -0.11923 0.05803 0.29697 -0.07217 11 1PY 0.09345 0.10185 -0.02290 0.08042 0.13082 12 1PZ 0.21896 0.20714 0.10674 0.19815 0.10276 13 4 H 1S 0.04806 0.00219 0.00000 0.00000 0.00000 14 5 H 1S 0.12945 0.08208 -0.00571 0.05183 -0.10676 15 6 H 1S 0.12945 0.08208 0.00571 -0.05182 0.10675 16 7 H 1S -0.02652 -0.09201 0.00000 0.00000 0.00000 17 8 O 1S 0.04193 -0.01047 0.02084 0.01533 0.01279 18 1PX -0.09029 -0.19786 -0.09243 -0.00816 -0.12800 19 1PY -0.16774 -0.09448 -0.03545 -0.00612 -0.07404 20 1PZ 0.01804 0.09104 0.04051 -0.04847 0.07614 21 9 O 1S 0.04192 -0.01047 -0.02084 -0.01533 -0.01279 22 1PX -0.09028 -0.19786 0.09242 0.00816 0.12800 23 1PY 0.16774 0.09450 -0.03546 -0.00611 -0.07405 24 1PZ 0.01801 0.09103 -0.04050 0.04847 -0.07613 25 10 C 1S -0.09629 0.03409 -0.01793 -0.04393 -0.12840 26 1PX -0.03028 -0.03439 0.03587 -0.17278 0.02487 27 1PY -0.07864 0.02763 0.01342 -0.04773 -0.20879 28 1PZ 0.22163 -0.09271 0.03335 0.06192 0.23238 29 11 C 1S -0.07937 0.05850 -0.11656 -0.06953 0.01372 30 1PX 0.04895 0.38037 -0.07656 0.41414 -0.17139 31 1PY 0.05363 -0.02303 0.13580 0.04761 -0.06582 32 1PZ 0.42184 -0.15848 0.17559 0.22414 0.32303 33 12 C 1S -0.07937 0.05849 0.11656 0.06953 -0.01372 34 1PX 0.04895 0.38038 0.07658 -0.41413 0.17139 35 1PY -0.05357 0.02298 0.13577 0.04761 -0.06588 36 1PZ 0.42185 -0.15847 -0.17560 -0.22415 -0.32302 37 13 C 1S -0.09629 0.03409 0.01792 0.04393 0.12840 38 1PX -0.03028 -0.03440 -0.03587 0.17277 -0.02489 39 1PY 0.07868 -0.02764 0.01342 -0.04775 -0.20883 40 1PZ 0.22162 -0.09271 -0.03335 -0.06192 -0.23235 41 14 H 1S -0.10319 0.05011 -0.03023 0.00271 0.06803 42 15 H 1S -0.10319 0.05011 0.03023 -0.00270 -0.06803 43 16 C 1S 0.05658 -0.09242 -0.11659 -0.03161 0.19165 44 1PX -0.12573 0.27871 -0.13684 0.14305 -0.20194 45 1PY 0.03607 -0.07498 0.55956 -0.11900 -0.19340 46 1PZ 0.09575 -0.11899 0.07730 -0.03664 0.11881 47 17 H 1S 0.08517 -0.05791 -0.03077 0.04100 0.07492 48 18 H 1S -0.02939 -0.10003 -0.06824 -0.06031 0.01187 49 19 C 1S 0.05657 -0.09242 0.11659 0.03161 -0.19165 50 1PX -0.12574 0.27872 0.13687 -0.14305 0.20193 51 1PY -0.03607 0.07493 0.55954 -0.11898 -0.19343 52 1PZ 0.09576 -0.11899 -0.07738 0.03665 -0.11878 53 20 H 1S 0.08517 -0.05791 0.03077 -0.04100 -0.07492 54 21 H 1S -0.02939 -0.10003 0.06824 0.06031 -0.01187 55 22 H 1S -0.01462 -0.01903 0.10009 -0.00906 -0.05837 56 23 H 1S -0.01462 -0.01903 -0.10010 0.00906 0.05838 41 42 43 44 45 V V V V V Eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 1 1 C 1S 0.04774 0.00000 0.00000 -0.03948 -0.41372 2 1PX 0.05760 0.00001 0.00000 0.03102 0.27204 3 1PY -0.00001 0.42862 -0.07418 0.00000 -0.00002 4 1PZ -0.02163 -0.00003 0.00000 -0.01066 -0.23618 5 2 C 1S -0.12352 0.14030 0.11090 0.01102 -0.13968 6 1PX -0.11503 -0.28762 0.17631 -0.00581 -0.02746 7 1PY 0.07123 -0.10058 0.03867 -0.00352 0.08753 8 1PZ -0.08796 0.18440 -0.03658 -0.04736 0.16414 9 3 C 1S -0.12352 -0.14030 -0.11090 0.01101 -0.13968 10 1PX -0.11505 0.28761 -0.17631 -0.00581 -0.02746 11 1PY -0.07124 -0.10062 0.03869 0.00352 -0.08750 12 1PZ -0.08795 -0.18439 0.03658 -0.04736 0.16415 13 4 H 1S -0.03172 0.00000 0.00000 0.03066 0.44119 14 5 H 1S 0.05661 0.02713 -0.12068 -0.05639 0.26767 15 6 H 1S 0.05661 -0.02713 0.12068 -0.05639 0.26766 16 7 H 1S 0.01848 0.00000 0.00000 0.05345 0.47017 17 8 O 1S -0.01189 0.01027 -0.01475 0.00053 -0.02701 18 1PX 0.03730 0.30895 -0.05733 0.00171 -0.02170 19 1PY 0.04694 0.06275 -0.00887 -0.00238 0.02201 20 1PZ 0.00450 -0.17854 0.04689 0.00528 0.00655 21 9 O 1S -0.01189 -0.01027 0.01475 0.00053 -0.02701 22 1PX 0.03730 -0.30895 0.05733 0.00171 -0.02170 23 1PY -0.04694 0.06279 -0.00888 0.00238 -0.02200 24 1PZ 0.00450 0.17853 -0.04689 0.00528 0.00655 25 10 C 1S -0.18109 -0.06935 -0.05535 -0.00517 -0.01499 26 1PX -0.02669 0.01402 -0.03199 0.00182 0.02175 27 1PY -0.12375 -0.15832 -0.24427 -0.00284 -0.00416 28 1PZ 0.30670 0.13983 0.11448 -0.05342 -0.04670 29 11 C 1S 0.34969 0.05217 0.27241 -0.01544 -0.03778 30 1PX 0.00992 -0.11966 0.11993 -0.03527 -0.01504 31 1PY -0.32657 -0.08382 -0.24977 0.01521 -0.02025 32 1PZ 0.12641 0.18360 -0.01171 -0.06699 -0.05105 33 12 C 1S 0.34969 -0.05216 -0.27241 -0.01545 -0.03778 34 1PX 0.00994 0.11965 -0.11994 -0.03527 -0.01504 35 1PY 0.32658 -0.08384 -0.24976 -0.01522 0.02024 36 1PZ 0.12637 -0.18358 0.01175 -0.06699 -0.05106 37 13 C 1S -0.18109 0.06935 0.05535 -0.00517 -0.01499 38 1PX -0.02669 -0.01403 0.03198 0.00182 0.02175 39 1PY 0.12380 -0.15834 -0.24429 0.00283 0.00415 40 1PZ 0.30669 -0.13980 -0.11444 -0.05342 -0.04670 41 14 H 1S -0.03641 0.05405 0.12964 0.05323 0.05003 42 15 H 1S -0.03641 -0.05405 -0.12964 0.05323 0.05003 43 16 C 1S -0.09819 -0.02203 -0.23703 -0.01836 -0.00793 44 1PX 0.19052 -0.05616 0.28098 0.16173 -0.01390 45 1PY -0.04420 0.10729 0.19115 -0.01414 -0.00124 46 1PZ -0.05795 0.03858 -0.09647 0.40458 -0.00834 47 17 H 1S 0.03072 0.02411 0.00835 0.40320 -0.00992 48 18 H 1S -0.03964 0.00217 -0.05774 -0.35536 0.02352 49 19 C 1S -0.09819 0.02203 0.23703 -0.01836 -0.00793 50 1PX 0.19052 0.05617 -0.28097 0.16172 -0.01390 51 1PY 0.04418 0.10729 0.19118 0.01419 0.00124 52 1PZ -0.05796 -0.03859 0.09643 0.40458 -0.00834 53 20 H 1S 0.03072 -0.02411 -0.00836 0.40320 -0.00992 54 21 H 1S -0.03964 -0.00217 0.05774 -0.35536 0.02352 55 22 H 1S 0.07104 -0.04428 -0.03904 -0.00098 0.04881 56 23 H 1S 0.07104 0.04428 0.03904 -0.00098 0.04881 46 47 48 49 50 V V V V V Eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 1 1 C 1S -0.28919 -0.07684 0.00000 0.00000 -0.04837 2 1PX 0.00119 0.44640 0.00001 0.00000 0.04585 3 1PY -0.00001 0.00002 0.11305 -0.01342 0.00000 4 1PZ -0.22755 0.46704 0.00000 0.00000 0.07133 5 2 C 1S 0.23036 0.07139 0.21299 -0.04887 0.11046 6 1PX -0.04748 -0.02499 -0.05504 0.05347 0.00646 7 1PY -0.15836 -0.04947 -0.17622 -0.01118 -0.10726 8 1PZ -0.22624 -0.02229 -0.34395 0.14148 -0.04649 9 3 C 1S 0.23036 0.07140 -0.21299 0.04887 0.11047 10 1PX -0.04748 -0.02499 0.05503 -0.05347 0.00646 11 1PY 0.15833 0.04948 -0.17617 -0.01121 0.10725 12 1PZ -0.22626 -0.02231 0.34397 -0.14147 -0.04652 13 4 H 1S 0.39866 -0.44200 -0.00001 0.00000 -0.04015 14 5 H 1S -0.39187 -0.07930 -0.47901 0.13025 -0.14639 15 6 H 1S -0.39186 -0.07932 0.47901 -0.13025 -0.14640 16 7 H 1S 0.13488 0.53823 0.00001 0.00000 0.08009 17 8 O 1S -0.01306 -0.00161 -0.01111 0.00224 -0.00222 18 1PX -0.05545 -0.09247 0.05429 -0.00114 -0.04715 19 1PY -0.02630 -0.02137 0.02902 0.00392 -0.02476 20 1PZ 0.08443 -0.02966 -0.07381 0.02181 0.01259 21 9 O 1S -0.01306 -0.00161 0.01111 -0.00224 -0.00222 22 1PX -0.05544 -0.09246 -0.05429 0.00115 -0.04715 23 1PY 0.02632 0.02137 0.02903 0.00392 0.02477 24 1PZ 0.08442 -0.02966 0.07380 -0.02181 0.01259 25 10 C 1S 0.01004 0.02305 -0.07734 -0.36259 -0.09391 26 1PX -0.00835 -0.00859 0.00874 -0.01033 -0.00089 27 1PY 0.00297 0.01233 0.16141 0.25570 -0.05449 28 1PZ 0.07761 0.03231 -0.00208 0.05857 -0.09067 29 11 C 1S 0.09477 0.04550 0.01922 0.26765 -0.25907 30 1PX 0.02799 0.01599 0.01352 -0.01933 0.04448 31 1PY 0.03803 0.06065 0.09178 0.13735 -0.30418 32 1PZ 0.06918 0.02074 -0.03161 0.07265 0.03240 33 12 C 1S 0.09477 0.04550 -0.01923 -0.26763 -0.25909 34 1PX 0.02798 0.01599 -0.01352 0.01934 0.04450 35 1PY -0.03802 -0.06065 0.09179 0.13732 0.30419 36 1PZ 0.06918 0.02075 0.03159 -0.07267 0.03235 37 13 C 1S 0.01004 0.02304 0.07734 0.36260 -0.09389 38 1PX -0.00835 -0.00859 -0.00873 0.01034 -0.00088 39 1PY -0.00296 -0.01233 0.16142 0.25568 0.05450 40 1PZ 0.07761 0.03231 0.00205 -0.05861 -0.09068 41 14 H 1S -0.07944 -0.04756 -0.02915 0.10649 0.16676 42 15 H 1S -0.07944 -0.04756 0.02916 -0.10650 0.16675 43 16 C 1S 0.02651 0.02248 -0.00370 -0.03207 -0.06700 44 1PX 0.01852 0.00950 0.00213 0.08087 -0.06635 45 1PY 0.00766 0.00596 -0.03428 -0.05952 -0.01079 46 1PZ -0.05165 -0.01882 0.02564 0.09347 -0.00429 47 17 H 1S -0.05555 -0.03039 0.02629 0.12920 0.04721 48 18 H 1S -0.00703 -0.01399 -0.00071 -0.06500 0.09108 49 19 C 1S 0.02651 0.02248 0.00370 0.03207 -0.06700 50 1PX 0.01851 0.00950 -0.00213 -0.08087 -0.06634 51 1PY -0.00767 -0.00596 -0.03428 -0.05953 0.01079 52 1PZ -0.05165 -0.01882 -0.02563 -0.09346 -0.00428 53 20 H 1S -0.05555 -0.03039 -0.02629 -0.12920 0.04722 54 21 H 1S -0.00703 -0.01399 0.00071 0.06500 0.09108 55 22 H 1S -0.11004 -0.09148 0.10755 0.32925 0.45918 56 23 H 1S -0.11004 -0.09148 -0.10754 -0.32927 0.45916 51 52 53 54 55 V V V V V Eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 1 1 C 1S 0.00000 -0.00628 0.00000 0.00842 0.00000 2 1PX 0.00000 0.00651 0.00000 -0.00277 0.00000 3 1PY 0.00439 0.00000 0.00419 0.00000 -0.01175 4 1PZ 0.00000 0.00134 0.00000 0.00816 0.00000 5 2 C 1S 0.01259 0.01725 -0.02002 0.01308 -0.00262 6 1PX 0.00109 -0.01835 0.01801 0.01835 -0.00504 7 1PY -0.00712 -0.01017 -0.04249 -0.00418 0.04791 8 1PZ 0.00473 0.00593 0.00571 -0.02139 -0.02049 9 3 C 1S -0.01258 0.01725 0.02002 0.01308 0.00262 10 1PX -0.00109 -0.01835 -0.01801 0.01835 0.00505 11 1PY -0.00712 0.01017 -0.04249 0.00418 0.04791 12 1PZ -0.00473 0.00593 -0.00570 -0.02139 0.02048 13 4 H 1S 0.00000 0.00050 0.00000 -0.01425 0.00000 14 5 H 1S 0.00146 -0.01936 0.00700 -0.01777 0.01198 15 6 H 1S -0.00146 -0.01936 -0.00700 -0.01777 -0.01198 16 7 H 1S 0.00000 0.00737 0.00000 -0.00428 0.00000 17 8 O 1S 0.00041 -0.00399 -0.00083 0.00403 -0.00204 18 1PX 0.00537 -0.01104 -0.00001 0.00556 -0.01272 19 1PY -0.00018 0.00411 0.00935 -0.00320 -0.00617 20 1PZ -0.00220 0.00589 0.00369 -0.00358 0.00225 21 9 O 1S -0.00041 -0.00399 0.00083 0.00403 0.00204 22 1PX -0.00537 -0.01104 0.00001 0.00556 0.01272 23 1PY -0.00018 -0.00411 0.00935 0.00320 -0.00617 24 1PZ 0.00220 0.00589 -0.00369 -0.00358 -0.00225 25 10 C 1S 0.13104 -0.03259 0.27431 -0.29340 -0.18803 26 1PX 0.00046 -0.01505 -0.01589 0.01938 -0.01028 27 1PY -0.04131 -0.03036 -0.26571 -0.26117 0.18077 28 1PZ -0.03957 -0.02175 0.07059 -0.18847 -0.07549 29 11 C 1S -0.08190 0.09246 0.14690 0.09355 -0.11592 30 1PX -0.03002 0.09097 0.03301 -0.02731 0.05133 31 1PY -0.02127 0.08491 0.22922 0.11328 -0.18031 32 1PZ -0.09741 -0.02242 -0.02179 0.11910 -0.01041 33 12 C 1S 0.08189 0.09245 -0.14690 0.09355 0.11592 34 1PX 0.03002 0.09096 -0.03300 -0.02732 -0.05134 35 1PY -0.02125 -0.08491 0.22923 -0.11326 -0.18030 36 1PZ 0.09742 -0.02240 0.02176 0.11911 0.01043 37 13 C 1S -0.13105 -0.03260 -0.27431 -0.29340 0.18804 38 1PX -0.00046 -0.01505 0.01588 0.01940 0.01029 39 1PY -0.04130 0.03035 -0.26573 0.26115 0.18078 40 1PZ 0.03958 -0.02175 -0.07055 -0.18851 0.07546 41 14 H 1S -0.05168 0.05453 -0.10946 0.47768 0.09045 42 15 H 1S 0.05168 0.05454 0.10946 0.47769 -0.09046 43 16 C 1S -0.04330 -0.36867 -0.22133 0.07563 -0.33391 44 1PX 0.13513 -0.16125 -0.13421 0.00958 -0.19918 45 1PY -0.01060 -0.21994 -0.09852 0.04032 -0.00950 46 1PZ 0.43607 0.03924 0.00487 -0.03860 0.03451 47 17 H 1S 0.39616 0.31734 0.17960 -0.08115 0.24688 48 18 H 1S -0.29160 0.37081 0.26312 -0.04518 0.32956 49 19 C 1S 0.04330 -0.36865 0.22135 0.07564 0.33391 50 1PX -0.13513 -0.16123 0.13421 0.00958 0.19918 51 1PY -0.01066 0.21995 -0.09854 -0.04033 -0.00952 52 1PZ -0.43607 0.03920 -0.00486 -0.03860 -0.03451 53 20 H 1S -0.39616 0.31732 -0.17962 -0.08115 -0.24689 54 21 H 1S 0.29160 0.37079 -0.26314 -0.04519 -0.32957 55 22 H 1S -0.08171 -0.13560 0.28336 -0.16128 -0.21001 56 23 H 1S 0.08172 -0.13561 -0.28335 -0.16127 0.21001 56 V Eigenvalues -- 0.23015 1 1 C 1S 0.00000 2 1PX 0.00000 3 1PY 0.00651 4 1PZ 0.00000 5 2 C 1S -0.00978 6 1PX -0.03282 7 1PY -0.01786 8 1PZ -0.03785 9 3 C 1S 0.00978 10 1PX 0.03282 11 1PY -0.01786 12 1PZ 0.03785 13 4 H 1S 0.00000 14 5 H 1S -0.02315 15 6 H 1S 0.02315 16 7 H 1S 0.00000 17 8 O 1S 0.00148 18 1PX 0.00277 19 1PY 0.00132 20 1PZ -0.00935 21 9 O 1S -0.00148 22 1PX -0.00277 23 1PY 0.00132 24 1PZ 0.00935 25 10 C 1S -0.08450 26 1PX 0.03762 27 1PY -0.26288 28 1PZ -0.40345 29 11 C 1S -0.06947 30 1PX -0.00552 31 1PY 0.13589 32 1PZ -0.03403 33 12 C 1S 0.06947 34 1PX 0.00553 35 1PY 0.13589 36 1PZ 0.03401 37 13 C 1S 0.08450 38 1PX -0.03764 39 1PY -0.26281 40 1PZ 0.40348 41 14 H 1S 0.47267 42 15 H 1S -0.47266 43 16 C 1S 0.03926 44 1PX -0.03157 45 1PY -0.01523 46 1PZ 0.02482 47 17 H 1S -0.00157 48 18 H 1S -0.01266 49 19 C 1S -0.03926 50 1PX 0.03157 51 1PY -0.01523 52 1PZ -0.02482 53 20 H 1S 0.00157 54 21 H 1S 0.01266 55 22 H 1S 0.06745 56 23 H 1S -0.06745 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12130 2 1PX -0.09796 0.98467 3 1PY 0.00001 0.00000 0.68515 4 1PZ 0.10132 0.10764 0.00002 0.98218 5 2 C 1S 0.01531 -0.00759 -0.04110 -0.00290 1.12688 6 1PX -0.04021 0.01508 -0.05251 0.00010 0.08332 7 1PY -0.04981 -0.02023 -0.03133 0.03292 0.01042 8 1PZ 0.01216 -0.01291 0.04656 0.00266 -0.07604 9 3 C 1S 0.01531 -0.00759 0.04110 -0.00291 0.21200 10 1PX -0.04020 0.01509 0.05251 0.00010 0.00334 11 1PY 0.04981 0.02023 -0.03134 -0.03292 -0.43931 12 1PZ 0.01216 -0.01292 -0.04656 0.00267 0.01504 13 4 H 1S 0.56509 0.19564 0.00004 0.77517 0.00767 14 5 H 1S 0.03715 0.03490 -0.06831 -0.02870 0.55289 15 6 H 1S 0.03714 0.03491 0.06831 -0.02871 -0.02658 16 7 H 1S 0.55523 -0.77224 0.00001 -0.22331 0.04063 17 8 O 1S 0.06671 0.11603 0.24603 -0.11315 0.01273 18 1PX -0.13970 -0.01868 -0.25555 0.12866 0.00418 19 1PY -0.34210 -0.36739 -0.43643 0.36075 0.06427 20 1PZ 0.14635 0.14303 0.34751 -0.03363 0.00051 21 9 O 1S 0.06671 0.11601 -0.24605 -0.11312 0.07526 22 1PX -0.13968 -0.01865 0.25554 0.12861 0.35261 23 1PY 0.34212 0.36738 -0.43654 -0.36071 0.12730 24 1PZ 0.14631 0.14297 -0.34747 -0.03354 -0.10719 25 10 C 1S -0.00365 0.00322 0.00287 -0.00679 -0.01458 26 1PX 0.01243 -0.00343 -0.00598 0.01146 0.04844 27 1PY 0.00121 0.00056 0.00282 -0.00114 0.00193 28 1PZ -0.00241 -0.00505 -0.00457 -0.00021 0.01588 29 11 C 1S 0.00772 0.01019 0.00575 -0.01237 -0.00782 30 1PX -0.01591 -0.01688 -0.02159 0.02123 0.01027 31 1PY -0.00453 -0.00520 0.00419 0.00518 0.01854 32 1PZ -0.01062 -0.01075 -0.00183 0.01166 0.00984 33 12 C 1S 0.00772 0.01019 -0.00575 -0.01237 0.20855 34 1PX -0.01590 -0.01688 0.02159 0.02123 -0.34682 35 1PY 0.00453 0.00520 0.00419 -0.00518 0.15952 36 1PZ -0.01062 -0.01075 0.00183 0.01166 -0.25004 37 13 C 1S -0.00365 0.00322 -0.00287 -0.00679 0.00071 38 1PX 0.01243 -0.00343 0.00598 0.01146 -0.00233 39 1PY -0.00121 -0.00056 0.00282 0.00114 -0.00211 40 1PZ -0.00241 -0.00505 0.00457 -0.00021 0.00129 41 14 H 1S -0.00019 0.00185 -0.00029 -0.00280 0.00569 42 15 H 1S -0.00019 0.00185 0.00029 -0.00280 0.02063 43 16 C 1S -0.00023 -0.00406 -0.00807 0.00242 -0.01708 44 1PX 0.00157 0.00700 0.01689 -0.00568 0.01306 45 1PY -0.00085 -0.00228 -0.00420 0.00173 0.00685 46 1PZ 0.00074 -0.00091 -0.00249 0.00006 -0.00760 47 17 H 1S 0.00003 -0.00116 -0.00057 0.00109 0.00354 48 18 H 1S 0.00120 0.00289 0.00678 -0.00294 0.00282 49 19 C 1S -0.00023 -0.00406 0.00807 0.00242 -0.01700 50 1PX 0.00157 0.00700 -0.01690 -0.00568 0.02676 51 1PY 0.00085 0.00228 -0.00420 -0.00173 0.00798 52 1PZ 0.00074 -0.00091 0.00249 0.00006 0.01128 53 20 H 1S 0.00003 -0.00116 0.00057 0.00109 -0.01212 54 21 H 1S 0.00120 0.00289 -0.00678 -0.00294 0.04259 55 22 H 1S -0.00320 -0.00152 -0.00707 0.00268 -0.00703 56 23 H 1S -0.00320 -0.00152 0.00707 0.00268 0.03700 6 7 8 9 10 6 1PX 0.79848 7 1PY -0.05701 0.96708 8 1PZ 0.07266 0.05663 1.00668 9 3 C 1S 0.00336 0.43931 0.01498 1.12688 10 1PX 0.11535 0.00901 -0.01108 0.08332 0.79848 11 1PY -0.00905 -0.71607 0.01644 -0.01044 0.05702 12 1PZ -0.01107 -0.01632 0.09411 -0.07604 0.07265 13 4 H 1S -0.02401 0.00257 0.00588 0.00767 -0.02401 14 5 H 1S 0.01174 -0.33175 -0.73421 -0.02658 0.01421 15 6 H 1S 0.01421 -0.02116 -0.01357 0.55289 0.01175 16 7 H 1S -0.06365 -0.01293 0.03812 0.04063 -0.06365 17 8 O 1S 0.02922 0.03574 -0.01711 0.07526 -0.25581 18 1PX -0.02952 -0.03608 0.00815 0.35260 -0.59198 19 1PY -0.02057 0.06496 0.01062 -0.12734 0.26833 20 1PZ 0.04249 0.04060 -0.02155 -0.10718 0.27445 21 9 O 1S -0.25582 -0.07767 0.12067 0.01273 0.02922 22 1PX -0.59201 -0.21666 0.34332 0.00417 -0.02952 23 1PY -0.26826 0.08472 0.11781 -0.06427 0.02058 24 1PZ 0.27448 0.04663 0.01398 0.00052 0.04248 25 10 C 1S -0.00723 -0.00902 -0.00607 0.00071 -0.00862 26 1PX 0.06491 -0.03179 0.06029 -0.00233 0.00060 27 1PY 0.00790 -0.00734 0.00172 0.00211 -0.00578 28 1PZ 0.00706 0.00896 0.00798 0.00129 0.02457 29 11 C 1S 0.00198 -0.01083 -0.00472 0.20855 0.29366 30 1PX -0.00710 0.02682 0.00900 -0.34683 -0.32815 31 1PY -0.01166 0.02817 -0.00573 -0.15954 -0.20054 32 1PZ -0.00285 0.02376 0.00675 -0.25002 -0.33270 33 12 C 1S 0.29365 -0.13896 0.26369 -0.00782 0.00198 34 1PX -0.32812 0.21740 -0.37975 0.01027 -0.00710 35 1PY 0.20051 -0.00683 0.15871 -0.01854 0.01166 36 1PZ -0.33272 0.15667 -0.19525 0.00984 -0.00285 37 13 C 1S -0.00862 -0.00048 -0.00357 -0.01459 -0.00723 38 1PX 0.00060 -0.00325 -0.03167 0.04844 0.06491 39 1PY 0.00578 0.00606 0.00838 -0.00193 -0.00791 40 1PZ 0.02457 -0.00590 0.00455 0.01588 0.00706 41 14 H 1S 0.00232 0.00117 0.00263 0.02062 0.03008 42 15 H 1S 0.03008 -0.01141 0.02228 0.00569 0.00232 43 16 C 1S -0.01345 -0.00391 -0.00948 -0.01700 0.01300 44 1PX 0.01202 0.00619 0.00694 0.02676 -0.02078 45 1PY 0.00355 -0.00494 0.00988 -0.00798 0.00015 46 1PZ -0.01010 -0.00630 -0.00412 0.01128 0.00229 47 17 H 1S 0.00671 0.00034 0.00311 -0.01212 -0.00375 48 18 H 1S 0.00462 0.00343 -0.00173 0.04259 0.03080 49 19 C 1S 0.01301 0.01107 -0.00226 -0.01708 -0.01345 50 1PX -0.02078 -0.02642 0.03506 0.01306 0.01202 51 1PY -0.00015 -0.00065 -0.00044 -0.00685 -0.00356 52 1PZ 0.00229 -0.00741 -0.00009 -0.00760 -0.01010 53 20 H 1S -0.00375 0.00685 -0.01331 0.00354 0.00671 54 21 H 1S 0.03080 -0.02269 0.03571 0.00282 0.00462 55 22 H 1S -0.02404 -0.01202 -0.00199 0.03700 0.00200 56 23 H 1S 0.00200 0.05773 0.00128 -0.00703 -0.02404 11 12 13 14 15 11 1PY 0.96706 12 1PZ -0.05663 1.00669 13 4 H 1S -0.00257 0.00588 0.88392 14 5 H 1S 0.02116 -0.01357 -0.00776 0.86271 15 6 H 1S 0.33165 -0.73426 -0.00776 -0.00713 0.86271 16 7 H 1S 0.01293 0.03812 -0.05453 0.00069 0.00069 17 8 O 1S 0.07770 0.12066 0.01146 0.01630 -0.01078 18 1PX 0.21674 0.34329 -0.04222 0.03122 0.01170 19 1PY 0.08467 -0.11784 0.02955 -0.02319 0.04124 20 1PZ -0.04665 0.01400 -0.09170 0.00555 0.04640 21 9 O 1S -0.03575 -0.01711 0.01146 -0.01078 0.01630 22 1PX 0.03609 0.00814 -0.04222 0.01170 0.03122 23 1PY 0.06495 -0.01063 -0.02956 -0.04123 0.02319 24 1PZ -0.04061 -0.02155 -0.09170 0.04641 0.00555 25 10 C 1S 0.00048 -0.00357 0.00495 0.00766 0.03440 26 1PX 0.00324 -0.03167 -0.01585 -0.02727 0.01185 27 1PY 0.00606 -0.00838 -0.00194 -0.00135 0.02236 28 1PZ 0.00590 0.00455 0.00181 -0.00709 -0.04843 29 11 C 1S 0.13898 0.26367 0.00794 0.02198 -0.02370 30 1PX -0.21744 -0.37972 -0.00997 -0.03532 0.03368 31 1PY -0.00685 -0.15871 -0.00587 -0.01527 0.01522 32 1PZ -0.15668 -0.19519 -0.00784 -0.02523 0.02197 33 12 C 1S 0.01083 -0.00472 0.00794 -0.02370 0.02198 34 1PX -0.02682 0.00901 -0.00997 0.03368 -0.03532 35 1PY 0.02817 0.00573 0.00587 -0.01522 0.01527 36 1PZ -0.02376 0.00675 -0.00785 0.02198 -0.02523 37 13 C 1S 0.00902 -0.00607 0.00495 0.03440 0.00766 38 1PX 0.03179 0.06028 -0.01585 0.01185 -0.02727 39 1PY -0.00734 -0.00172 0.00194 -0.02237 0.00135 40 1PZ -0.00896 0.00798 0.00181 -0.04843 -0.00709 41 14 H 1S 0.01141 0.02228 0.00723 0.00643 -0.00859 42 15 H 1S -0.00117 0.00263 0.00723 -0.00859 0.00643 43 16 C 1S -0.01107 -0.00226 0.00075 0.00247 -0.00431 44 1PX 0.02642 0.03506 -0.00040 -0.00203 -0.00127 45 1PY -0.00066 0.00044 0.00055 -0.00125 -0.00215 46 1PZ 0.00741 -0.00009 0.00012 0.00326 -0.00387 47 17 H 1S -0.00685 -0.01331 -0.00026 -0.00138 0.01610 48 18 H 1S 0.02269 0.03570 0.00101 0.00509 0.00103 49 19 C 1S 0.00391 -0.00948 0.00075 -0.00431 0.00247 50 1PX -0.00619 0.00694 -0.00040 -0.00127 -0.00203 51 1PY -0.00493 -0.00988 -0.00055 0.00215 0.00125 52 1PZ 0.00631 -0.00412 0.00012 -0.00387 0.00326 53 20 H 1S -0.00034 0.00311 -0.00026 0.01610 -0.00138 54 21 H 1S -0.00343 -0.00173 0.00101 0.00103 0.00509 55 22 H 1S -0.05773 0.00129 0.00071 -0.00074 -0.00684 56 23 H 1S 0.01202 -0.00199 0.00071 -0.00684 -0.00074 16 17 18 19 20 16 7 H 1S 0.86574 17 8 O 1S -0.00681 1.85963 18 1PX 0.01435 -0.11462 1.39271 19 1PY 0.04637 0.23641 0.01204 1.44184 20 1PZ 0.04678 -0.02618 0.26045 0.14602 1.78974 21 9 O 1S -0.00681 0.02503 -0.03107 0.01126 0.04778 22 1PX 0.01435 -0.03107 -0.04412 0.01270 -0.00658 23 1PY -0.04637 -0.01125 -0.01269 0.16954 0.02623 24 1PZ 0.04679 0.04779 -0.00658 -0.02625 0.03147 25 10 C 1S 0.00153 -0.00432 -0.01103 0.00739 0.00057 26 1PX -0.00727 0.00411 0.01101 -0.00347 -0.00637 27 1PY -0.00233 -0.00251 -0.00629 0.00490 0.00192 28 1PZ 0.00129 0.00540 0.01358 -0.01070 -0.00517 29 11 C 1S -0.00543 0.00122 -0.04680 -0.00859 -0.05951 30 1PX 0.00689 0.00788 0.05764 -0.01310 0.06029 31 1PY 0.00106 -0.01126 0.01726 0.00377 0.03685 32 1PZ 0.00658 -0.01181 0.03567 0.01384 0.05986 33 12 C 1S -0.00543 0.00165 0.00856 -0.00247 -0.00849 34 1PX 0.00689 -0.00469 -0.01690 0.00815 0.00826 35 1PY -0.00106 0.00048 0.00864 -0.00358 -0.00950 36 1PZ 0.00658 -0.00136 -0.01243 0.00573 0.01038 37 13 C 1S 0.00153 -0.00047 0.00129 -0.00073 0.00283 38 1PX -0.00727 0.00363 -0.00201 -0.00737 -0.00898 39 1PY 0.00233 -0.00074 0.00142 0.00213 0.00193 40 1PZ 0.00129 0.00001 -0.00120 0.00224 -0.00182 41 14 H 1S 0.00019 0.00249 0.00144 -0.00346 -0.00467 42 15 H 1S 0.00019 -0.00029 -0.00046 0.00050 -0.00072 43 16 C 1S 0.00612 0.01246 0.03792 -0.01205 -0.00229 44 1PX -0.00944 -0.02234 -0.06174 0.02225 -0.00114 45 1PY 0.00283 0.00580 0.02065 -0.00775 0.00075 46 1PZ 0.00266 0.00417 0.01736 -0.00298 0.00261 47 17 H 1S 0.00161 0.00180 0.00826 -0.00241 0.00076 48 18 H 1S -0.00249 -0.00504 -0.01972 0.00682 -0.00486 49 19 C 1S 0.00612 -0.00157 0.00903 -0.00178 -0.00289 50 1PX -0.00944 0.00362 -0.00760 0.00006 0.00494 51 1PY -0.00283 0.00131 0.00260 -0.00119 0.00266 52 1PZ 0.00266 -0.00186 0.00159 -0.00007 -0.00041 53 20 H 1S 0.00161 0.00127 0.00385 -0.00122 -0.00102 54 21 H 1S -0.00249 0.00208 0.00101 -0.00108 0.00139 55 22 H 1S -0.00123 0.00284 -0.00695 0.00693 0.00635 56 23 H 1S -0.00123 -0.00342 -0.00916 0.00228 0.00636 21 22 23 24 25 21 9 O 1S 1.85963 22 1PX -0.11463 1.39270 23 1PY -0.23641 -0.01200 1.44180 24 1PZ -0.02615 0.26044 -0.14599 1.78978 25 10 C 1S -0.00047 0.00129 0.00073 0.00283 1.11708 26 1PX 0.00363 -0.00201 0.00737 -0.00898 -0.00306 27 1PY 0.00074 -0.00142 0.00213 -0.00193 0.04993 28 1PZ 0.00001 -0.00120 -0.00224 -0.00182 0.04978 29 11 C 1S 0.00165 0.00856 0.00247 -0.00850 0.22650 30 1PX -0.00469 -0.01691 -0.00815 0.00826 -0.03833 31 1PY -0.00048 -0.00864 -0.00357 0.00950 -0.19765 32 1PZ -0.00136 -0.01243 -0.00573 0.01038 0.42517 33 12 C 1S 0.00123 -0.04680 0.00859 -0.05951 -0.00154 34 1PX 0.00788 0.05764 0.01311 0.06029 -0.00055 35 1PY 0.01126 -0.01726 0.00377 -0.03684 -0.00871 36 1PZ -0.01181 0.03568 -0.01384 0.05987 -0.00133 37 13 C 1S -0.00432 -0.01103 -0.00739 0.00057 0.32006 38 1PX 0.00411 0.01101 0.00347 -0.00637 0.00094 39 1PY 0.00251 0.00630 0.00490 -0.00192 0.50820 40 1PZ 0.00540 0.01358 0.01070 -0.00517 0.00698 41 14 H 1S -0.00029 -0.00046 -0.00050 -0.00072 0.58496 42 15 H 1S 0.00249 0.00144 0.00346 -0.00467 -0.01737 43 16 C 1S -0.00157 0.00903 0.00178 -0.00289 -0.00378 44 1PX 0.00362 -0.00760 -0.00006 0.00494 -0.00234 45 1PY -0.00131 -0.00260 -0.00120 -0.00266 -0.00107 46 1PZ -0.00186 0.00159 0.00007 -0.00041 -0.00950 47 17 H 1S 0.00127 0.00385 0.00122 -0.00102 0.03630 48 18 H 1S 0.00208 0.00101 0.00108 0.00139 -0.00523 49 19 C 1S 0.01246 0.03792 0.01205 -0.00230 -0.01506 50 1PX -0.02234 -0.06174 -0.02225 -0.00114 0.00953 51 1PY -0.00580 -0.02064 -0.00775 -0.00075 -0.01018 52 1PZ 0.00417 0.01736 0.00298 0.00261 -0.00420 53 20 H 1S 0.00180 0.00826 0.00241 0.00076 0.00604 54 21 H 1S -0.00504 -0.01972 -0.00682 -0.00486 0.00284 55 22 H 1S -0.00342 -0.00916 -0.00228 0.00636 0.03671 56 23 H 1S 0.00284 -0.00695 -0.00693 0.00635 -0.00847 26 27 28 29 30 26 1PX 1.00856 27 1PY -0.00237 1.00973 28 1PZ -0.00016 0.03668 1.02372 29 11 C 1S 0.03301 0.18033 -0.39414 1.09984 30 1PX 0.16027 -0.02891 0.06601 -0.00401 0.96461 31 1PY -0.02378 -0.06666 0.28689 0.05695 0.00507 32 1PZ 0.05959 0.32237 -0.56735 -0.00623 0.00043 33 12 C 1S -0.00149 0.00595 0.00557 -0.03696 -0.00492 34 1PX -0.02531 -0.00297 -0.00203 -0.00492 -0.05627 35 1PY -0.00029 0.01467 -0.01419 -0.02016 -0.00323 36 1PZ -0.00071 0.02375 0.01081 -0.00252 0.00511 37 13 C 1S 0.00091 -0.50820 0.00706 -0.00154 -0.00055 38 1PX 0.96585 0.00300 0.06780 -0.00149 -0.02531 39 1PY -0.00308 -0.61037 0.02418 -0.00595 0.00297 40 1PZ 0.06780 -0.02407 0.13471 0.00557 -0.00203 41 14 H 1S -0.05282 0.46666 0.63296 -0.02037 0.00284 42 15 H 1S -0.00216 0.02263 0.00223 0.04295 -0.00713 43 16 C 1S -0.00278 0.00000 0.00251 0.19663 0.35788 44 1PX -0.01406 -0.00023 -0.01137 -0.37437 -0.51233 45 1PY -0.00382 0.00423 0.00740 0.13339 0.23176 46 1PZ 0.02845 -0.01289 0.01362 0.17884 0.28926 47 17 H 1S -0.00423 0.02331 -0.04984 -0.00611 -0.01158 48 18 H 1S -0.00395 -0.00482 0.00913 -0.00394 0.00462 49 19 C 1S -0.05208 0.00182 0.00806 -0.00096 0.00335 50 1PX 0.07696 -0.00601 0.00078 0.00531 0.00512 51 1PY 0.03189 -0.00851 0.01704 -0.00284 -0.02076 52 1PZ -0.05050 0.00069 -0.00315 -0.00174 -0.00267 53 20 H 1S 0.02743 -0.00218 -0.00049 0.01743 0.03107 54 21 H 1S -0.00230 0.00021 -0.00324 0.01803 0.02844 55 22 H 1S 0.00090 -0.04563 -0.00026 0.01528 0.00190 56 23 H 1S -0.00190 -0.00108 0.00969 0.53533 -0.00628 31 32 33 34 35 31 1PY 1.07683 32 1PZ 0.00296 0.98122 33 12 C 1S 0.02016 -0.00252 1.09984 34 1PX 0.00324 0.00511 -0.00402 0.96461 35 1PY 0.00078 -0.00539 -0.05695 -0.00506 1.07683 36 1PZ 0.00538 -0.05413 -0.00622 0.00043 -0.00297 37 13 C 1S 0.00871 -0.00133 0.22650 -0.03832 0.19771 38 1PX 0.00029 -0.00071 0.03300 0.16027 0.02377 39 1PY 0.01467 -0.02375 -0.18039 0.02891 -0.06675 40 1PZ 0.01419 0.01082 -0.39412 0.06599 -0.28697 41 14 H 1S 0.01147 -0.02920 0.04295 -0.00713 0.03475 42 15 H 1S -0.03474 0.07462 -0.02037 0.00284 -0.01148 43 16 C 1S -0.15395 -0.17645 -0.00096 0.00335 -0.00990 44 1PX 0.23049 0.29408 0.00531 0.00512 -0.00924 45 1PY -0.00733 -0.11404 0.00284 0.02076 0.01902 46 1PZ -0.11088 -0.05818 -0.00174 -0.00267 0.00530 47 17 H 1S 0.00407 -0.00148 0.01743 0.03107 0.01114 48 18 H 1S 0.00211 0.01011 0.01803 0.02844 0.01133 49 19 C 1S 0.00990 0.00002 0.19663 0.35789 0.15390 50 1PX 0.00924 -0.00471 -0.37437 -0.51236 -0.23042 51 1PY 0.01902 0.00863 -0.13334 -0.23169 -0.00727 52 1PZ -0.00531 0.00207 0.17886 0.28930 0.11085 53 20 H 1S -0.01114 -0.01412 -0.00611 -0.01158 -0.00407 54 21 H 1S -0.01134 -0.01574 -0.00394 0.00462 -0.00211 55 22 H 1S -0.00707 0.00099 0.53533 -0.00633 -0.82298 56 23 H 1S 0.82299 0.03280 0.01528 0.00190 0.00707 36 37 38 39 40 36 1PZ 0.98122 37 13 C 1S 0.42515 1.11708 38 1PX 0.05957 -0.00306 1.00856 39 1PY -0.32245 -0.04992 0.00237 1.00972 40 1PZ -0.56726 0.04979 -0.00016 -0.03668 1.02373 41 14 H 1S 0.07462 -0.01737 -0.00216 -0.02263 0.00223 42 15 H 1S -0.02920 0.58496 -0.05285 -0.46657 0.63303 43 16 C 1S 0.00003 -0.01506 -0.05208 -0.00182 0.00806 44 1PX -0.00471 0.00953 0.07695 0.00601 0.00078 45 1PY -0.00863 0.01018 -0.03190 -0.00851 -0.01704 46 1PZ 0.00207 -0.00420 -0.05049 -0.00069 -0.00315 47 17 H 1S -0.01412 0.00604 0.02743 0.00218 -0.00049 48 18 H 1S -0.01574 0.00284 -0.00230 -0.00021 -0.00324 49 19 C 1S -0.17647 -0.00378 -0.00278 0.00000 0.00251 50 1PX 0.29412 -0.00234 -0.01406 0.00023 -0.01137 51 1PY 0.11402 0.00107 0.00382 0.00423 -0.00740 52 1PZ -0.05821 -0.00950 0.02845 0.01289 0.01362 53 20 H 1S -0.00148 0.03630 -0.00423 -0.02332 -0.04984 54 21 H 1S 0.01011 -0.00523 -0.00395 0.00482 0.00913 55 22 H 1S 0.03292 -0.00847 -0.00190 0.00108 0.00969 56 23 H 1S 0.00099 0.03671 0.00091 0.04563 -0.00027 41 42 43 44 45 41 14 H 1S 0.85460 42 15 H 1S -0.00668 0.85460 43 16 C 1S 0.01892 0.00670 1.09421 44 1PX -0.03312 -0.00489 0.03125 1.05251 45 1PY 0.01075 -0.00367 0.02654 0.02817 1.00223 46 1PZ 0.01597 0.00140 -0.01729 0.05581 -0.00977 47 17 H 1S -0.00705 0.00614 0.51428 0.05316 0.28024 48 18 H 1S 0.00595 0.00118 0.51042 0.64923 0.27335 49 19 C 1S 0.00670 0.01892 0.20318 -0.02251 -0.43883 50 1PX -0.00489 -0.03312 -0.02249 0.09047 0.00470 51 1PY 0.00367 -0.01074 0.43884 -0.00474 -0.74902 52 1PZ 0.00140 0.01597 0.01064 -0.01586 0.00015 53 20 H 1S 0.00614 -0.00705 -0.00843 0.01088 0.00969 54 21 H 1S 0.00118 0.00595 -0.00414 0.00076 0.00393 55 22 H 1S -0.01154 -0.01155 0.03362 -0.00456 -0.05858 56 23 H 1S -0.01155 -0.01154 -0.01239 0.01334 0.00203 46 47 48 49 50 46 1PZ 1.12220 47 17 H 1S -0.79128 0.86785 48 18 H 1S 0.46222 0.02005 0.85861 49 19 C 1S 0.01071 -0.00843 -0.00414 1.09421 50 1PX -0.01586 0.01088 0.00076 0.03125 1.05251 51 1PY -0.00003 -0.00969 -0.00394 -0.02655 -0.02817 52 1PZ 0.07114 0.00267 -0.00736 -0.01729 0.05581 53 20 H 1S 0.00267 -0.02207 0.03904 0.51428 0.05315 54 21 H 1S -0.00736 0.03904 -0.02283 0.51042 0.64921 55 22 H 1S 0.00145 -0.00525 -0.00480 -0.01239 0.01334 56 23 H 1S -0.00740 -0.00033 -0.00318 0.03362 -0.00456 51 52 53 54 55 51 1PY 1.00224 52 1PZ 0.00978 1.12220 53 20 H 1S -0.28036 -0.79123 0.86785 54 21 H 1S -0.27331 0.46227 0.02005 0.85861 55 22 H 1S -0.00203 -0.00740 -0.00033 -0.00318 0.85897 56 23 H 1S 0.05858 0.00144 -0.00525 -0.00480 0.00534 56 56 23 H 1S 0.85897 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12130 2 1PX 0.00000 0.98467 3 1PY 0.00000 0.00000 0.68515 4 1PZ 0.00000 0.00000 0.00000 0.98218 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12688 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.79848 7 1PY 0.00000 0.96708 8 1PZ 0.00000 0.00000 1.00668 9 3 C 1S 0.00000 0.00000 0.00000 1.12688 10 1PX 0.00000 0.00000 0.00000 0.00000 0.79848 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96706 12 1PZ 0.00000 1.00669 13 4 H 1S 0.00000 0.00000 0.88392 14 5 H 1S 0.00000 0.00000 0.00000 0.86271 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86271 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86574 17 8 O 1S 0.00000 1.85963 18 1PX 0.00000 0.00000 1.39271 19 1PY 0.00000 0.00000 0.00000 1.44184 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.78974 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 O 1S 1.85963 22 1PX 0.00000 1.39270 23 1PY 0.00000 0.00000 1.44180 24 1PZ 0.00000 0.00000 0.00000 1.78978 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.11708 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00856 27 1PY 0.00000 1.00973 28 1PZ 0.00000 0.00000 1.02372 29 11 C 1S 0.00000 0.00000 0.00000 1.09984 30 1PX 0.00000 0.00000 0.00000 0.00000 0.96461 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.07683 32 1PZ 0.00000 0.98122 33 12 C 1S 0.00000 0.00000 1.09984 34 1PX 0.00000 0.00000 0.00000 0.96461 35 1PY 0.00000 0.00000 0.00000 0.00000 1.07683 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.98122 37 13 C 1S 0.00000 1.11708 38 1PX 0.00000 0.00000 1.00856 39 1PY 0.00000 0.00000 0.00000 1.00972 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.02373 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 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 14 H 1S 0.85460 42 15 H 1S 0.00000 0.85460 43 16 C 1S 0.00000 0.00000 1.09421 44 1PX 0.00000 0.00000 0.00000 1.05251 45 1PY 0.00000 0.00000 0.00000 0.00000 1.00223 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.12220 47 17 H 1S 0.00000 0.86785 48 18 H 1S 0.00000 0.00000 0.85861 49 19 C 1S 0.00000 0.00000 0.00000 1.09421 50 1PX 0.00000 0.00000 0.00000 0.00000 1.05251 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 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 1PY 1.00224 52 1PZ 0.00000 1.12220 53 20 H 1S 0.00000 0.00000 0.86785 54 21 H 1S 0.00000 0.00000 0.00000 0.85861 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85897 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85897 Gross orbital populations: 1 1 1 C 1S 1.12130 2 1PX 0.98467 3 1PY 0.68515 4 1PZ 0.98218 5 2 C 1S 1.12688 6 1PX 0.79848 7 1PY 0.96708 8 1PZ 1.00668 9 3 C 1S 1.12688 10 1PX 0.79848 11 1PY 0.96706 12 1PZ 1.00669 13 4 H 1S 0.88392 14 5 H 1S 0.86271 15 6 H 1S 0.86271 16 7 H 1S 0.86574 17 8 O 1S 1.85963 18 1PX 1.39271 19 1PY 1.44184 20 1PZ 1.78974 21 9 O 1S 1.85963 22 1PX 1.39270 23 1PY 1.44180 24 1PZ 1.78978 25 10 C 1S 1.11708 26 1PX 1.00856 27 1PY 1.00973 28 1PZ 1.02372 29 11 C 1S 1.09984 30 1PX 0.96461 31 1PY 1.07683 32 1PZ 0.98122 33 12 C 1S 1.09984 34 1PX 0.96461 35 1PY 1.07683 36 1PZ 0.98122 37 13 C 1S 1.11708 38 1PX 1.00856 39 1PY 1.00972 40 1PZ 1.02373 41 14 H 1S 0.85460 42 15 H 1S 0.85460 43 16 C 1S 1.09421 44 1PX 1.05251 45 1PY 1.00223 46 1PZ 1.12220 47 17 H 1S 0.86785 48 18 H 1S 0.85861 49 19 C 1S 1.09421 50 1PX 1.05251 51 1PY 1.00224 52 1PZ 1.12220 53 20 H 1S 0.86785 54 21 H 1S 0.85861 55 22 H 1S 0.85897 56 23 H 1S 0.85897 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.773298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899112 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899112 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.883922 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862706 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862706 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865739 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.483918 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.483917 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159086 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.122502 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122502 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.159088 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854599 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854599 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271158 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.271158 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867850 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858614 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858974 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858974 Mulliken charges: 1 1 C 0.226702 2 C 0.100888 3 C 0.100888 4 H 0.116078 5 H 0.137294 6 H 0.137294 7 H 0.134261 8 O -0.483918 9 O -0.483917 10 C -0.159086 11 C -0.122502 12 C -0.122502 13 C -0.159088 14 H 0.145401 15 H 0.145401 16 C -0.271158 17 H 0.132150 18 H 0.141386 19 C -0.271158 20 H 0.132150 21 H 0.141386 22 H 0.141026 23 H 0.141026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.477041 2 C 0.238182 3 C 0.238182 8 O -0.483918 9 O -0.483917 10 C -0.013685 11 C 0.018524 12 C 0.018524 13 C -0.013688 16 C 0.002378 19 C 0.002378 APT charges: 1 1 C 0.226702 2 C 0.100888 3 C 0.100888 4 H 0.116078 5 H 0.137294 6 H 0.137294 7 H 0.134261 8 O -0.483918 9 O -0.483917 10 C -0.159086 11 C -0.122502 12 C -0.122502 13 C -0.159088 14 H 0.145401 15 H 0.145401 16 C -0.271158 17 H 0.132150 18 H 0.141386 19 C -0.271158 20 H 0.132150 21 H 0.141386 22 H 0.141026 23 H 0.141026 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.477041 2 C 0.238182 3 C 0.238182 8 O -0.483918 9 O -0.483917 10 C -0.013685 11 C 0.018524 12 C 0.018524 13 C -0.013688 16 C 0.002378 19 C 0.002378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2728 Y= -0.0001 Z= -0.0528 Tot= 2.2734 N-N= 3.879883102386D+02 E-N=-6.995788298174D+02 KE=-3.767441018035D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160869 -1.096092 2 O -1.105647 -1.060591 3 O -1.044014 -0.880839 4 O -0.965132 -0.968955 5 O -0.960599 -0.977913 6 O -0.952136 -0.970364 7 O -0.857263 -0.813600 8 O -0.802423 -0.762378 9 O -0.776100 -0.784104 10 O -0.764520 -0.803401 11 O -0.664083 -0.665872 12 O -0.639193 -0.620196 13 O -0.637555 -0.600650 14 O -0.617100 -0.571959 15 O -0.586817 -0.570283 16 O -0.558306 -0.553473 17 O -0.538771 -0.536006 18 O -0.519188 -0.512630 19 O -0.514954 -0.473696 20 O -0.509286 -0.489396 21 O -0.488226 -0.484700 22 O -0.485451 -0.504011 23 O -0.472102 -0.407391 24 O -0.469545 -0.454709 25 O -0.442199 -0.413379 26 O -0.418465 -0.423984 27 O -0.415922 -0.435089 28 O -0.380623 -0.365296 29 O -0.378900 -0.316802 30 O -0.350356 -0.319446 31 V 0.037031 -0.293500 32 V 0.061544 -0.199140 33 V 0.081772 -0.167069 34 V 0.113618 -0.178113 35 V 0.122884 -0.229320 36 V 0.126010 -0.214234 37 V 0.132962 -0.196242 38 V 0.135858 -0.212059 39 V 0.141738 -0.219162 40 V 0.148370 -0.205000 41 V 0.155023 -0.244252 42 V 0.165017 -0.119984 43 V 0.171564 -0.229255 44 V 0.190361 -0.272723 45 V 0.191049 -0.275537 46 V 0.195644 -0.269790 47 V 0.200167 -0.243905 48 V 0.203340 -0.252154 49 V 0.208832 -0.260443 50 V 0.209826 -0.273714 51 V 0.212796 -0.248364 52 V 0.224449 -0.266563 53 V 0.224961 -0.246058 54 V 0.227062 -0.257684 55 V 0.227441 -0.255303 56 V 0.230146 -0.230097 Total kinetic energy from orbitals=-3.767441018035D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 0.000 61.820 -5.064 -0.001 43.106 This type of calculation cannot be archived. THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 3 minutes 14.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 14:21:57 2018.