Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7200. 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 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60043 -0.70415 1.45245 C -0.60025 0.70381 1.45258 C -0.99041 1.35666 0.29109 C -0.9907 -1.35671 0.29085 H -0.13871 -1.24969 2.27015 H -0.13839 1.24909 2.27037 H -0.83589 2.43003 0.18907 H -0.83643 -2.4301 0.18867 C -2.08101 -0.77111 -0.57443 H -2.01826 -1.15658 -1.60885 H -3.05464 -1.13685 -0.18294 C -2.08106 0.77145 -0.57403 H -3.05452 1.13691 -0.18186 H -2.01884 1.15747 -1.60827 C 2.40394 0.00003 0.32818 H 3.44952 0.00001 -0.00428 H 2.23757 0.00007 1.41335 O 1.74919 -1.16425 -0.2438 O 1.74921 1.16426 -0.24391 C 0.62255 -0.69969 -0.95589 H 0.29534 -1.4144 -1.68661 C 0.62249 0.69965 -0.95587 H 0.29531 1.41428 -1.68669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600426 -0.704150 1.452449 2 6 0 -0.600249 0.703810 1.452581 3 6 0 -0.990411 1.356655 0.291088 4 6 0 -0.990701 -1.356706 0.290846 5 1 0 -0.138705 -1.249690 2.270149 6 1 0 -0.138385 1.249092 2.270366 7 1 0 -0.835892 2.430026 0.189072 8 1 0 -0.836430 -2.430097 0.188666 9 6 0 -2.081015 -0.771111 -0.574425 10 1 0 -2.018262 -1.156578 -1.608849 11 1 0 -3.054638 -1.136845 -0.182938 12 6 0 -2.081064 0.771452 -0.574027 13 1 0 -3.054523 1.136907 -0.181861 14 1 0 -2.018843 1.157471 -1.608268 15 6 0 2.403944 0.000034 0.328175 16 1 0 3.449515 0.000014 -0.004278 17 1 0 2.237565 0.000073 1.413352 18 8 0 1.749192 -1.164248 -0.243801 19 8 0 1.749209 1.164260 -0.243911 20 6 0 0.622554 -0.699694 -0.955887 21 1 0 0.295335 -1.414403 -1.686606 22 6 0 0.622492 0.699651 -0.955870 23 1 0 0.295308 1.414284 -1.686689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407960 0.000000 3 C 2.397450 1.388344 0.000000 4 C 1.388332 2.397458 2.713361 0.000000 5 H 1.086017 2.167395 3.381585 2.157543 0.000000 6 H 2.167400 1.086012 2.157559 3.381586 2.498782 7 H 3.387422 2.152163 1.089224 3.791261 4.284537 8 H 2.152147 3.387423 3.791265 1.089224 2.492539 9 C 2.510945 2.911497 2.542817 1.510099 3.477529 10 H 3.403894 3.852812 3.313997 2.169049 4.311384 11 H 2.980750 3.476630 3.271586 2.129001 3.812222 12 C 2.911408 2.510882 1.510103 2.542824 3.993383 13 H 3.476068 2.980341 2.128974 3.271226 4.495575 14 H 3.852990 3.403970 2.169078 3.314332 4.936746 15 C 3.284221 3.284017 3.655604 3.655920 3.434842 16 H 4.361184 4.361004 4.651952 4.652237 4.428329 17 H 2.924321 2.924034 3.676904 3.677305 2.818274 18 O 2.934222 3.447786 3.761181 2.798196 3.145060 19 O 3.448098 2.934289 2.797992 3.761428 3.963820 20 C 2.701071 3.043976 2.895716 2.142102 3.359958 21 H 3.340735 3.891451 3.639118 2.359562 3.983896 22 C 3.044041 2.701064 2.141965 2.895738 3.845328 23 H 3.891566 3.340930 2.359660 3.639073 4.789749 6 7 8 9 10 6 H 0.000000 7 H 2.492570 0.000000 8 H 4.284527 4.860123 0.000000 9 C 3.993478 3.518599 2.209872 0.000000 10 H 4.936547 4.182612 2.499928 1.105692 0.000000 11 H 4.496213 4.217084 2.594424 1.111290 1.762863 12 C 3.477458 2.209896 3.518626 1.542563 2.189087 13 H 3.811806 2.594624 4.216722 2.177695 2.893131 14 H 4.311417 2.499840 4.183027 2.189092 2.314049 15 C 3.434485 4.052252 4.052780 4.639419 4.964446 16 H 4.428005 4.930219 4.930719 5.613062 5.814545 17 H 2.817740 4.104835 4.105487 4.816235 5.346364 18 O 3.963356 4.448465 2.911158 3.864499 4.007134 19 O 3.145123 2.910736 4.448826 4.304128 4.630678 20 C 3.845192 3.637739 2.536322 2.731282 2.758444 21 H 4.789566 4.424644 2.414368 2.701446 2.329217 22 C 3.359973 2.536134 3.637821 3.101224 3.293258 23 H 3.984176 2.414503 4.424596 3.414673 3.459479 11 12 13 14 15 11 H 0.000000 12 C 2.177704 0.000000 13 H 2.273752 1.111294 0.000000 14 H 2.892805 1.105684 1.762865 0.000000 15 C 5.599093 4.639434 5.598882 4.964929 0.000000 16 H 6.605178 5.613113 6.605041 5.815104 1.097153 17 H 5.643415 4.816145 5.642986 5.346659 1.097858 18 O 4.804294 4.304282 5.326803 4.631440 1.453069 19 O 5.326889 3.864488 4.804211 4.007460 1.453060 20 C 3.782895 3.101554 4.182477 3.294183 2.304731 21 H 3.682441 3.415123 4.471576 3.460649 3.241328 22 C 4.182275 2.731332 3.782952 2.758962 2.304736 23 H 4.471204 2.701554 3.682772 2.329678 3.241315 16 17 18 19 20 16 H 0.000000 17 H 1.865073 0.000000 18 O 2.074603 2.083341 0.000000 19 O 2.074592 2.083349 2.328508 0.000000 20 C 3.063798 2.951479 1.411450 2.291416 0.000000 21 H 3.844432 3.922084 2.063483 3.293117 1.073234 22 C 3.063834 2.951454 2.291422 1.411467 1.399345 23 H 3.844436 3.922067 3.293104 2.063480 2.260545 21 22 23 21 H 0.000000 22 C 2.260582 0.000000 23 H 2.828687 1.073241 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533469 1.0814417 0.9942995 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.134640703064 -1.330650656471 2.744730831984 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 -1.134306221538 1.330008149586 2.744980275833 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 -1.871605548997 2.563706406810 0.550076600569 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.872153569576 -2.563802782843 0.549619286845 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.262114463262 -2.361571851006 4.289959890844 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.261509750899 2.360441794778 4.290369961415 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 19 - 19 -1.579606956670 4.592083635792 0.357294299397 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.580623629330 -4.592217806347 0.356527070587 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.932548428427 -1.457188608056 -1.085505933883 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.813962444410 -2.185615671321 -3.040283999167 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -5.772429255106 -2.148325705540 -0.345702719298 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -3.932641025008 1.457833004667 -1.084753822882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -5.772211936600 2.148442868561 -0.343667484253 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.815060375293 2.187303196757 -3.039186068284 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 4.542795798794 0.000064250689 0.620160873660 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 6.518638641281 0.000026456166 -0.008084248396 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 38 - 38 4.228385054530 0.000137950008 2.670848209366 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 O18 Shell 18 SP 6 bf 39 - 42 3.305493833835 -2.200109870760 -0.460717120924 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 O19 Shell 19 SP 6 bf 43 - 46 3.305525959179 2.200132547473 -0.460924990798 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 C20 Shell 20 SP 6 bf 47 - 50 1.176456562932 -1.322230036823 -1.806364643986 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 H21 Shell 21 S 6 bf 51 - 51 0.558102267456 -2.672834311532 -3.187223434082 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 C22 Shell 22 SP 6 bf 52 - 55 1.176339399912 1.322148778600 -1.806332518641 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 H23 Shell 23 S 6 bf 56 - 56 0.558051244850 2.672609434122 -3.187380281351 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 382.1419216402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.615376869825E-02 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.89D-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 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 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 -0.96427 -0.95368 1 1 C 1S 0.07833 0.31891 -0.02256 0.34720 -0.26112 2 1PX 0.00693 -0.04181 -0.00276 0.00626 -0.03272 3 1PY 0.01519 0.05629 0.01636 0.08245 -0.06031 4 1PZ -0.03269 -0.10650 0.01277 0.00628 -0.00110 5 2 C 1S 0.07833 0.31891 0.02255 0.34726 -0.26103 6 1PX 0.00692 -0.04183 0.00277 0.00623 -0.03271 7 1PY -0.01518 -0.05626 0.01637 -0.08241 0.06037 8 1PZ -0.03270 -0.10651 -0.01277 0.00624 -0.00112 9 3 C 1S 0.07848 0.34277 0.04739 0.07201 -0.02299 10 1PX 0.01942 -0.03426 0.01569 0.03916 -0.12765 11 1PY -0.02806 -0.10655 0.00220 -0.03782 0.01321 12 1PZ -0.00058 0.01495 -0.00397 0.14885 -0.11341 13 4 C 1S 0.07847 0.34277 -0.04739 0.07187 -0.02314 14 1PX 0.01942 -0.03422 -0.01568 0.03917 -0.12764 15 1PY 0.02806 0.10655 0.00219 0.03779 -0.01316 16 1PZ -0.00057 0.01496 0.00397 0.14887 -0.11345 17 5 H 1S 0.02534 0.09112 -0.01099 0.14474 -0.11120 18 6 H 1S 0.02534 0.09111 0.01099 0.14477 -0.11115 19 7 H 1S 0.02764 0.10993 0.02649 0.00903 -0.00928 20 8 H 1S 0.02763 0.10993 -0.02649 0.00897 -0.00935 21 9 C 1S 0.05196 0.35854 -0.01637 -0.16225 0.36136 22 1PX 0.01963 0.06176 -0.00806 0.01086 -0.05267 23 1PY 0.00818 0.05600 0.01025 -0.02742 0.06890 24 1PZ 0.00953 0.05337 -0.00312 0.05525 -0.03080 25 10 H 1S 0.02106 0.13601 -0.00917 -0.09983 0.16257 26 11 H 1S 0.01688 0.13860 -0.00628 -0.06363 0.16934 27 12 C 1S 0.05196 0.35854 0.01636 -0.16214 0.36143 28 1PX 0.01963 0.06177 0.00807 0.01089 -0.05265 29 1PY -0.00819 -0.05603 0.01025 0.02746 -0.06884 30 1PZ 0.00952 0.05333 0.00312 0.05528 -0.03081 31 13 H 1S 0.01688 0.13862 0.00628 -0.06356 0.16937 32 14 H 1S 0.02105 0.13600 0.00916 -0.09976 0.16263 33 15 C 1S 0.32743 -0.12254 0.00003 0.32589 0.30489 34 1PX -0.15187 0.02441 -0.00001 0.02602 0.03260 35 1PY -0.00001 0.00001 0.24857 -0.00001 -0.00001 36 1PZ -0.11810 0.03799 -0.00002 0.03216 0.00049 37 16 H 1S 0.09841 -0.04772 0.00001 0.15055 0.14907 38 17 H 1S 0.10655 -0.03309 0.00001 0.16315 0.12533 39 18 O 1S 0.46981 -0.14656 -0.62342 0.04739 0.07254 40 1PX -0.06624 -0.03277 0.06257 0.16030 0.15759 41 1PY 0.21022 -0.05235 -0.08799 0.04664 0.05141 42 1PZ -0.02416 -0.00929 0.02667 0.13814 0.10537 43 19 O 1S 0.46978 -0.14653 0.62344 0.04735 0.07250 44 1PX -0.06624 -0.03277 -0.06256 0.16029 0.15758 45 1PY -0.21022 0.05235 -0.08801 -0.04662 -0.05140 46 1PZ -0.02413 -0.00930 -0.02664 0.13813 0.10536 47 20 C 1S 0.29773 0.08226 -0.15945 -0.34019 -0.26032 48 1PX 0.13708 -0.09794 -0.12177 0.00285 -0.00098 49 1PY 0.07175 0.01742 0.11267 -0.07175 -0.05840 50 1PZ 0.09575 -0.00357 -0.07639 0.05882 0.00779 51 21 H 1S 0.07466 0.05560 -0.06660 -0.15766 -0.09789 52 22 C 1S 0.29772 0.08227 0.15946 -0.34017 -0.26030 53 1PX 0.13708 -0.09793 0.12178 0.00282 -0.00101 54 1PY -0.07175 -0.01742 0.11267 0.07176 0.05842 55 1PZ 0.09574 -0.00356 0.07638 0.05883 0.00780 56 23 H 1S 0.07465 0.05560 0.06660 -0.15764 -0.09787 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 0.22649 -0.04023 -0.13049 0.27366 -0.19908 2 1PX -0.03162 0.01984 0.01666 0.02369 -0.07302 3 1PY -0.16124 -0.00338 0.08819 -0.18280 -0.22223 4 1PZ -0.09487 -0.00557 0.01032 -0.01483 -0.21606 5 2 C 1S -0.22646 -0.04018 0.13051 -0.27367 -0.19911 6 1PX 0.03159 0.01985 -0.01663 -0.02375 -0.07298 7 1PY -0.16127 0.00341 0.08817 -0.18281 0.22227 8 1PZ 0.09484 -0.00558 -0.01028 0.01481 -0.21602 9 3 C 1S -0.45038 -0.01731 0.08674 -0.05586 0.36695 10 1PX 0.02344 0.03109 -0.02985 -0.18352 0.01679 11 1PY -0.01794 -0.00425 -0.00683 0.00339 0.13521 12 1PZ -0.01945 -0.02970 0.10395 -0.23221 -0.02723 13 4 C 1S 0.45040 -0.01735 -0.08679 0.05580 0.36694 14 1PX -0.02345 0.03107 0.02985 0.18347 0.01679 15 1PY -0.01793 0.00424 -0.00680 0.00333 -0.13521 16 1PZ 0.01944 -0.02973 -0.10394 0.23225 -0.02723 17 5 H 1S 0.10204 -0.01396 -0.07695 0.17633 -0.13886 18 6 H 1S -0.10203 -0.01393 0.07696 -0.17635 -0.13888 19 7 H 1S -0.21565 -0.00746 0.02305 -0.02655 0.25166 20 8 H 1S 0.21565 -0.00748 -0.02309 0.02650 0.25165 21 9 C 1S 0.24942 -0.05798 -0.00995 -0.35332 -0.14473 22 1PX 0.06395 0.03202 0.00619 0.02913 0.16662 23 1PY -0.14715 -0.00951 0.00651 0.19065 -0.15116 24 1PZ 0.05245 -0.01773 -0.03332 0.03601 0.11405 25 10 H 1S 0.11795 -0.01043 0.01814 -0.21518 -0.09227 26 11 H 1S 0.11727 -0.04285 -0.01537 -0.19980 -0.09840 27 12 C 1S -0.24936 -0.05802 0.00996 0.35335 -0.14469 28 1PX -0.06398 0.03201 -0.00619 -0.02918 0.16664 29 1PY -0.14714 0.00950 0.00651 0.19063 0.15113 30 1PZ -0.05249 -0.01771 0.03331 -0.03592 0.11407 31 13 H 1S -0.11723 -0.04287 0.01539 0.19981 -0.09836 32 14 H 1S -0.11793 -0.01048 -0.01812 0.21520 -0.09225 33 15 C 1S 0.00013 0.44578 0.00001 0.00003 0.03931 34 1PX 0.00002 0.09703 0.00001 0.00001 0.02292 35 1PY 0.06681 -0.00002 0.28200 0.06820 0.00002 36 1PZ 0.00000 0.08246 -0.00001 -0.00001 0.01776 37 16 H 1S 0.00006 0.23734 0.00001 0.00002 0.02863 38 17 H 1S 0.00005 0.23521 0.00000 0.00000 0.01923 39 18 O 1S -0.09226 -0.37002 -0.11796 -0.03480 0.03687 40 1PX -0.05364 0.09856 -0.30255 -0.08121 0.01434 41 1PY -0.02195 0.16919 -0.06444 -0.01488 -0.03688 42 1PZ -0.02386 0.07998 -0.23240 -0.04219 0.03672 43 19 O 1S 0.09229 -0.37006 0.11794 0.03473 0.03687 44 1PX 0.05377 0.09854 0.30256 0.08122 0.01437 45 1PY -0.02199 -0.16917 -0.06442 -0.01492 0.03687 46 1PZ 0.02395 0.07998 0.23238 0.04216 0.03676 47 20 C 1S 0.08313 0.24791 0.34476 0.06168 -0.04210 48 1PX -0.05075 -0.12911 0.02468 0.01351 -0.06120 49 1PY -0.05954 0.21364 -0.23462 -0.04144 -0.08078 50 1PZ 0.00332 -0.09961 -0.04239 0.01747 0.03661 51 21 H 1S 0.07481 0.10067 0.25992 0.02604 0.01404 52 22 C 1S -0.08332 0.24793 -0.34475 -0.06161 -0.04214 53 1PX 0.05074 -0.12911 -0.02468 -0.01349 -0.06122 54 1PY -0.05951 -0.21364 -0.23461 -0.04150 0.08076 55 1PZ -0.00333 -0.09960 0.04240 -0.01749 0.03663 56 23 H 1S -0.07487 0.10068 -0.25991 -0.02602 0.01400 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S 0.05640 -0.00347 -0.03810 0.21861 -0.01542 2 1PX 0.08937 0.15545 -0.01920 0.04436 -0.08019 3 1PY -0.03117 -0.11687 0.17267 -0.12283 -0.05497 4 1PZ 0.16900 0.13712 -0.17101 0.14092 -0.04028 5 2 C 1S 0.05636 -0.00354 -0.03825 -0.21857 -0.01559 6 1PX 0.08936 0.15548 -0.01926 -0.04433 -0.08017 7 1PY 0.03110 0.11677 -0.17272 -0.12278 0.05490 8 1PZ 0.16899 0.13712 -0.17110 -0.14088 -0.04039 9 3 C 1S -0.01956 0.00393 -0.05524 0.21931 -0.01720 10 1PX 0.04718 0.08965 0.03969 0.04699 -0.05508 11 1PY 0.14473 0.18805 -0.24650 0.16950 -0.00415 12 1PZ -0.05186 -0.04197 -0.07119 -0.13973 0.12703 13 4 C 1S -0.01962 0.00389 -0.05537 -0.21925 -0.01734 14 1PX 0.04719 0.08960 0.03975 -0.04688 -0.05527 15 1PY -0.14470 -0.18802 0.24662 0.16941 0.00429 16 1PZ -0.05184 -0.04193 -0.07103 0.13966 0.12715 17 5 H 1S 0.14208 0.14871 -0.16082 0.23336 -0.03033 18 6 H 1S 0.14205 0.14867 -0.16096 -0.23330 -0.03050 19 7 H 1S 0.09551 0.13329 -0.17534 0.23898 -0.02339 20 8 H 1S 0.09546 0.13323 -0.17549 -0.23889 -0.02360 21 9 C 1S -0.00590 0.01754 -0.00516 0.17285 0.00372 22 1PX -0.00579 -0.06965 0.17206 -0.17819 -0.25767 23 1PY -0.06726 -0.07300 0.13839 -0.06651 0.01828 24 1PZ -0.14641 -0.15191 -0.00250 -0.06964 0.26320 25 10 H 1S 0.11124 0.11454 -0.02547 0.13303 -0.18415 26 11 H 1S -0.01654 0.03095 -0.13468 0.18349 0.21561 27 12 C 1S -0.00590 0.01752 -0.00525 -0.17285 0.00354 28 1PX -0.00579 -0.06963 0.17212 0.17847 -0.25742 29 1PY 0.06734 0.07307 -0.13841 -0.06654 -0.01850 30 1PZ -0.14637 -0.15190 -0.00252 0.06919 0.26322 31 13 H 1S -0.01658 0.03087 -0.13473 -0.18370 0.21541 32 14 H 1S 0.11123 0.11458 -0.02562 -0.13282 -0.18417 33 15 C 1S 0.09629 0.00948 0.03685 -0.00006 0.12410 34 1PX 0.26679 -0.28869 -0.05812 0.00000 0.19089 35 1PY -0.00001 0.00004 0.00006 0.16699 0.00021 36 1PZ 0.09168 0.34008 0.35274 -0.00032 0.27747 37 16 H 1S 0.19931 -0.24037 -0.08239 0.00003 0.13923 38 17 H 1S 0.09469 0.25504 0.25134 -0.00025 0.23567 39 18 O 1S 0.14880 -0.06997 0.10821 0.02486 -0.07298 40 1PX 0.08785 -0.24896 -0.10155 -0.14130 -0.24241 41 1PY -0.26457 0.04489 -0.20138 -0.04034 -0.08586 42 1PZ -0.05532 0.19879 0.18916 -0.12622 -0.14530 43 19 O 1S 0.14880 -0.06997 0.10820 -0.02491 -0.07305 44 1PX 0.08782 -0.24893 -0.10146 0.14158 -0.24211 45 1PY 0.26457 -0.04488 0.20137 -0.04058 0.08574 46 1PZ -0.05536 0.19884 0.18919 0.12614 -0.14501 47 20 C 1S 0.06104 -0.01201 0.03056 -0.04220 0.04320 48 1PX -0.09787 -0.01028 -0.16209 0.12391 0.17897 49 1PY -0.25563 -0.00599 -0.10669 0.03090 -0.14728 50 1PZ -0.21783 0.18946 0.04907 0.05841 0.02774 51 21 H 1S 0.25944 -0.07172 0.07372 -0.09681 0.02668 52 22 C 1S 0.06103 -0.01201 0.03059 0.04210 0.04336 53 1PX -0.09787 -0.01029 -0.16214 -0.12395 0.17870 54 1PY 0.25562 0.00599 0.10669 0.03071 0.14740 55 1PZ -0.21783 0.18947 0.04904 -0.05836 0.02751 56 23 H 1S 0.25943 -0.07173 0.07375 0.09666 0.02700 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S -0.09956 0.00546 0.00213 0.02647 -0.04423 2 1PX -0.06424 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0.00160 -0.01489 0.00129 0.07843 -0.06453 11 1PY -0.18280 -0.11982 -0.00022 -0.00090 -0.27501 12 1PZ 0.23128 0.02673 -0.04117 0.06895 0.05471 13 4 C 1S 0.31183 0.02398 0.00982 -0.18451 -0.16677 14 1PX 0.00166 -0.01486 -0.00133 -0.07852 -0.06421 15 1PY 0.18279 0.11983 0.00000 -0.00063 0.27497 16 1PZ 0.23138 0.02668 0.04116 -0.06895 0.05570 17 5 H 1S -0.18088 0.01234 0.00948 -0.08136 0.23812 18 6 H 1S -0.18087 0.01235 -0.00933 0.08162 0.23717 19 7 H 1S -0.04459 0.08733 -0.00961 -0.14750 0.38217 20 8 H 1S -0.04452 0.08732 0.00990 0.14792 0.38093 21 9 C 1S -0.06470 -0.10286 0.05650 0.07711 -0.17725 22 1PX 0.03237 0.05431 0.05788 0.19834 0.10737 23 1PY 0.03041 0.04889 -0.01401 -0.02268 0.07129 24 1PZ -0.19371 -0.05597 -0.12613 -0.30426 0.01471 25 10 H 1S -0.11470 0.00136 -0.14005 -0.35358 0.13550 26 11 H 1S 0.15592 0.14843 0.05133 0.21466 0.20254 27 12 C 1S -0.06473 -0.10272 -0.05668 -0.07721 -0.17640 28 1PX 0.03215 0.05433 -0.05777 -0.19816 0.10666 29 1PY -0.03037 -0.04882 -0.01415 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-0.02845 0.00087 0.00409 51 21 H 1S -0.07086 0.03491 -0.07028 0.02589 0.03607 52 22 C 1S -0.02070 -0.01837 -0.02272 0.00305 -0.01988 53 1PX 0.02970 -0.00658 0.00788 -0.01243 -0.00022 54 1PY -0.04281 -0.01628 -0.03874 0.02332 -0.01862 55 1PZ 0.03065 0.00899 0.02844 -0.00086 0.00408 56 23 H 1S 0.07012 0.03485 0.07024 -0.02589 0.03604 56 V Eigenvalues -- 0.24107 1 1 C 1S -0.00501 2 1PX 0.19492 3 1PY -0.22585 4 1PZ 0.36337 5 2 C 1S 0.00469 6 1PX -0.19507 7 1PY -0.22599 8 1PZ -0.36351 9 3 C 1S -0.06550 10 1PX 0.04413 11 1PY 0.25862 12 1PZ -0.06615 13 4 C 1S 0.06563 14 1PX -0.04395 15 1PY 0.25853 16 1PZ 0.06636 17 5 H 1S -0.39231 18 6 H 1S 0.39273 19 7 H 1S -0.17105 20 8 H 1S 0.17089 21 9 C 1S -0.09221 22 1PX -0.03124 23 1PY -0.03871 24 1PZ -0.07044 25 10 H 1S -0.00346 26 11 H 1S 0.04396 27 12 C 1S 0.09238 28 1PX 0.03123 29 1PY -0.03864 30 1PZ 0.07041 31 13 H 1S -0.04411 32 14 H 1S 0.00335 33 15 C 1S 0.00001 34 1PX 0.00000 35 1PY -0.00035 36 1PZ 0.00001 37 16 H 1S 0.00000 38 17 H 1S -0.00003 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0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1.71433 47 20 C 1S 0.00000 1.12965 48 1PX 0.00000 0.00000 0.88919 49 1PY 0.00000 0.00000 0.00000 0.97600 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.99902 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 H 1S 0.82533 52 22 C 1S 0.00000 1.12966 53 1PX 0.00000 0.00000 0.88920 54 1PY 0.00000 0.00000 0.00000 0.97597 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.99904 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.82533 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05079 3 1PY 1.00040 4 1PZ 1.01972 5 2 C 1S 1.10352 6 1PX 1.05085 7 1PY 1.00039 8 1PZ 1.01974 9 3 C 1S 1.12079 10 1PX 0.95946 11 1PY 1.04872 12 1PZ 0.96765 13 4 C 1S 1.12079 14 1PX 0.95950 15 1PY 1.04873 16 1PZ 0.96768 17 5 H 1S 0.85669 18 6 H 1S 0.85669 19 7 H 1S 0.86794 20 8 H 1S 0.86794 21 9 C 1S 1.08631 22 1PX 1.07752 23 1PY 1.00092 24 1PZ 1.09979 25 10 H 1S 0.87074 26 11 H 1S 0.85783 27 12 C 1S 1.08631 28 1PX 1.07748 29 1PY 1.00094 30 1PZ 1.09983 31 13 H 1S 0.85782 32 14 H 1S 0.87073 33 15 C 1S 1.12671 34 1PX 0.96820 35 1PY 0.68783 36 1PZ 1.00382 37 16 H 1S 0.87190 38 17 H 1S 0.87367 39 18 O 1S 1.85724 40 1PX 1.45284 41 1PY 1.40150 42 1PZ 1.71429 43 19 O 1S 1.85724 44 1PX 1.45281 45 1PY 1.40151 46 1PZ 1.71433 47 20 C 1S 1.12965 48 1PX 0.88919 49 1PY 0.97600 50 1PZ 0.99902 51 21 H 1S 0.82533 52 22 C 1S 1.12966 53 1PX 0.88920 54 1PY 0.97597 55 1PZ 0.99904 56 23 H 1S 0.82533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174427 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174507 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096694 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856690 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856686 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867939 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867941 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264542 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870737 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857827 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264564 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870734 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786554 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871905 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873671 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425870 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425891 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.993853 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825331 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.993867 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.825335 Mulliken charges: 1 1 C -0.174427 2 C -0.174507 3 C -0.096615 4 C -0.096694 5 H 0.143310 6 H 0.143314 7 H 0.132061 8 H 0.132059 9 C -0.264542 10 H 0.129263 11 H 0.142173 12 C -0.264564 13 H 0.142181 14 H 0.129266 15 C 0.213446 16 H 0.128095 17 H 0.126329 18 O -0.425870 19 O -0.425891 20 C 0.006147 21 H 0.174669 22 C 0.006133 23 H 0.174665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031117 2 C -0.031193 3 C 0.035445 4 C 0.035365 9 C 0.006894 12 C 0.006884 15 C 0.467870 18 O -0.425870 19 O -0.425891 20 C 0.180816 22 C 0.180798 APT charges: 1 1 C -0.174427 2 C -0.174507 3 C -0.096615 4 C -0.096694 5 H 0.143310 6 H 0.143314 7 H 0.132061 8 H 0.132059 9 C -0.264542 10 H 0.129263 11 H 0.142173 12 C -0.264564 13 H 0.142181 14 H 0.129266 15 C 0.213446 16 H 0.128095 17 H 0.126329 18 O -0.425870 19 O -0.425891 20 C 0.006147 21 H 0.174669 22 C 0.006133 23 H 0.174665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031117 2 C -0.031193 3 C 0.035445 4 C 0.035365 9 C 0.006894 12 C 0.006884 15 C 0.467870 18 O -0.425870 19 O -0.425891 20 C 0.180816 22 C 0.180798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1532 Y= 0.0000 Z= -0.8205 Tot= 1.4153 N-N= 3.821419216402D+02 E-N=-6.880764787915D+02 KE=-3.752891847443D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023685 2 O -1.086769 -1.118409 3 O -1.057414 -0.868341 4 O -0.964275 -0.969584 5 O -0.953676 -0.967505 6 O -0.944923 -0.984036 7 O -0.867809 -0.803183 8 O -0.801063 -0.735988 9 O -0.787715 -0.817662 10 O -0.765501 -0.794923 11 O -0.658264 -0.633343 12 O -0.634238 -0.606774 13 O -0.621553 -0.602757 14 O -0.602478 -0.640966 15 O -0.583668 -0.555586 16 O -0.567804 -0.543460 17 O -0.552643 -0.507345 18 O -0.528804 -0.499504 19 O -0.502935 -0.527590 20 O -0.499280 -0.493970 21 O -0.493850 -0.487830 22 O -0.486208 -0.342744 23 O -0.463796 -0.415809 24 O -0.461719 -0.470800 25 O -0.443937 -0.403950 26 O -0.429387 -0.448086 27 O -0.423914 -0.445389 28 O -0.388790 -0.382053 29 O -0.308447 -0.370856 30 O -0.298957 -0.302330 31 V 0.016331 -0.300420 32 V 0.017875 -0.285189 33 V 0.061144 -0.190745 34 V 0.083465 -0.151132 35 V 0.089344 -0.257394 36 V 0.113458 -0.133735 37 V 0.143965 -0.214547 38 V 0.148816 -0.227471 39 V 0.162430 -0.159812 40 V 0.168109 -0.154138 41 V 0.173746 -0.219010 42 V 0.184888 -0.270749 43 V 0.185581 -0.196647 44 V 0.188631 -0.267243 45 V 0.192294 -0.245692 46 V 0.199764 -0.226001 47 V 0.207497 -0.259821 48 V 0.208363 -0.240237 49 V 0.212163 -0.257048 50 V 0.217984 -0.270277 51 V 0.219140 -0.261650 52 V 0.227083 -0.263245 53 V 0.230033 -0.261826 54 V 0.236029 -0.243493 55 V 0.239533 -0.246723 56 V 0.241073 -0.215538 Total kinetic energy from orbitals=-3.752891847443D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.129 0.002 83.073 -0.862 0.002 68.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008743 0.000019297 0.000009945 2 6 0.000009124 -0.000018509 0.000007188 3 6 -0.000002071 0.000006531 -0.000016499 4 6 -0.000003251 -0.000008548 -0.000015640 5 1 -0.000001681 0.000000290 0.000000722 6 1 -0.000000315 -0.000000074 0.000000449 7 1 -0.000001483 0.000000408 0.000000231 8 1 -0.000000538 -0.000000148 0.000000078 9 6 -0.000001465 -0.000000358 0.000000658 10 1 0.000000666 0.000001604 0.000000702 11 1 -0.000000040 -0.000000666 -0.000001171 12 6 0.000000689 -0.000000963 0.000001820 13 1 -0.000000626 0.000001810 -0.000002558 14 1 0.000004011 -0.000001976 -0.000000393 15 6 -0.000000827 0.000000154 0.000001541 16 1 0.000000030 0.000000105 -0.000000250 17 1 0.000000268 0.000000007 -0.000000105 18 8 0.000001036 0.000000654 -0.000001176 19 8 0.000000956 -0.000000211 0.000002245 20 6 -0.000001287 -0.000014209 0.000003640 21 1 -0.000005337 -0.000001331 0.000002796 22 6 0.000003031 0.000014275 -0.000000864 23 1 -0.000009631 0.000001861 0.000006638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019297 RMS 0.000005827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636888 -0.698523 1.451449 2 6 0 -0.636712 0.698186 1.451580 3 6 0 -1.015852 1.352731 0.274266 4 6 0 -1.016143 -1.352780 0.274029 5 1 0 -0.187216 -1.252245 2.270397 6 1 0 -0.186900 1.251654 2.270616 7 1 0 -0.872208 2.428962 0.184936 8 1 0 -0.872742 -2.429028 0.184528 9 6 0 -2.119582 -0.771220 -0.578522 10 1 0 -2.059942 -1.156171 -1.613639 11 1 0 -3.090915 -1.137701 -0.183871 12 6 0 -2.119630 0.771565 -0.578124 13 1 0 -3.090797 1.137766 -0.182793 14 1 0 -2.060521 1.157069 -1.613056 15 6 0 2.365244 0.000036 0.323611 16 1 0 3.410828 0.000015 -0.008997 17 1 0 2.199555 0.000075 1.408918 18 8 0 1.711277 -1.163836 -0.248577 19 8 0 1.711295 1.163852 -0.248687 20 6 0 0.571976 -0.706725 -0.948524 21 1 0 0.272147 -1.407613 -1.706478 22 6 0 0.571912 0.706686 -0.948503 23 1 0 0.272119 1.407497 -1.706556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.395208 1.399373 0.000000 4 C 1.399358 2.395215 2.705511 0.000000 5 H 1.086043 2.162566 3.384831 2.163957 0.000000 6 H 2.162571 1.086038 2.163976 3.384830 2.503899 7 H 3.382395 2.157644 1.089443 3.785528 4.285982 8 H 2.157629 3.382395 3.785530 1.089442 2.491107 9 C 2.514846 2.911936 2.540991 1.510839 3.475883 10 H 3.410175 3.854840 3.308913 2.165979 4.313012 11 H 2.981509 3.473944 3.273840 2.135559 3.803685 12 C 2.911846 2.514782 1.510844 2.541002 3.993007 13 H 3.473381 2.981096 2.135534 3.273484 4.490109 14 H 3.855016 3.410249 2.166011 3.309253 4.939157 15 C 3.282194 3.281992 3.641982 3.642299 3.445756 16 H 4.359457 4.359279 4.637411 4.637697 4.439562 17 H 2.921516 2.921231 3.668237 3.668637 2.829686 18 O 2.936066 3.445390 3.747494 2.783457 3.155522 19 O 3.445702 2.936135 2.783251 3.747743 3.973367 20 C 2.687246 3.032359 2.873634 2.105741 3.351927 21 H 3.361794 3.903043 3.633427 2.363283 4.006331 22 C 3.032422 2.687238 2.105596 2.873657 3.843827 23 H 3.903154 3.361981 2.363371 3.633381 4.806388 6 7 8 9 10 6 H 0.000000 7 H 2.491137 0.000000 8 H 4.285972 4.857990 0.000000 9 C 3.993102 3.518519 2.210245 0.000000 10 H 4.938962 4.183152 2.502601 1.105989 0.000000 11 H 4.490749 4.216605 2.592978 1.110651 1.762806 12 C 3.475809 2.210269 3.518545 1.542785 2.189069 13 H 3.803262 2.593173 4.216243 2.178092 2.893463 14 H 4.313039 2.502514 4.183565 2.189074 2.313240 15 C 3.445404 4.049692 4.050216 4.639218 4.967094 16 H 4.439243 4.927656 4.928152 5.612896 5.817299 17 H 2.829159 4.102847 4.103496 4.816613 5.349399 18 O 3.972908 4.446406 2.909543 3.865034 4.010679 19 O 3.155588 2.909127 4.446763 4.304522 4.633339 20 C 3.843696 3.633584 2.517409 2.717636 2.751613 21 H 4.806215 4.427900 2.435152 2.719862 2.347441 22 C 3.351942 2.517221 3.633661 3.092772 3.292309 23 H 4.006604 2.435286 4.427846 3.426295 3.466920 11 12 13 14 15 11 H 0.000000 12 C 2.178101 0.000000 13 H 2.275467 1.110654 0.000000 14 H 2.893138 1.105980 1.762808 0.000000 15 C 5.596575 4.639233 5.596361 4.967575 0.000000 16 H 6.602851 5.612946 6.602712 5.817856 1.097212 17 H 5.640974 4.816523 5.640541 5.349693 1.097882 18 O 4.802699 4.304675 5.325562 4.634098 1.452471 19 O 5.325651 3.865023 4.802614 4.011003 1.452461 20 C 3.766591 3.093102 4.171857 3.293231 2.309469 21 H 3.701536 3.426748 4.484413 3.468092 3.237869 22 C 4.171658 2.717682 3.766640 2.752123 2.309474 23 H 4.484038 2.719969 3.701865 2.347906 3.237854 16 17 18 19 20 16 H 0.000000 17 H 1.864850 0.000000 18 O 2.073747 2.083362 0.000000 19 O 2.073736 2.083370 2.327688 0.000000 20 C 3.072666 2.950612 1.413111 2.299320 0.000000 21 H 3.835907 3.924561 2.063007 3.287663 1.075005 22 C 3.072703 2.950586 2.299327 1.413130 1.413411 23 H 3.835911 3.924542 3.287648 2.063001 2.265934 21 22 23 21 H 0.000000 22 C 2.265976 0.000000 23 H 2.815110 1.075014 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574831 1.0844306 0.9968034 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3007327767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.071443 0.000003 -0.007986 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.736775325544E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-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=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.75D-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 0.001377986 0.005114970 0.003349124 2 6 0.001377078 -0.005114884 0.003345145 3 6 0.010137301 -0.002746552 -0.011322709 4 6 0.010136040 0.002743987 -0.011318370 5 1 -0.000800861 -0.000160389 0.000281277 6 1 -0.000799775 0.000160809 0.000281110 7 1 0.000010243 -0.000074889 0.000065623 8 1 0.000011464 0.000075206 0.000065289 9 6 -0.000693905 -0.000109921 0.000138885 10 1 -0.000225437 0.000031379 -0.000023862 11 1 0.000088084 -0.000050777 0.000176237 12 6 -0.000691214 0.000108802 0.000140495 13 1 0.000087698 0.000051895 0.000174902 14 1 -0.000221992 -0.000031673 -0.000024823 15 6 -0.000659777 0.000000207 -0.000318691 16 1 -0.000062933 0.000000064 -0.000045568 17 1 -0.000007534 0.000000003 -0.000017631 18 8 0.000024717 0.000485178 -0.000693021 19 8 0.000025533 -0.000485003 -0.000689529 20 6 -0.010704362 -0.007308419 0.009122384 21 1 0.001148602 0.000727573 -0.000905602 22 6 -0.010701036 0.007309442 0.009120636 23 1 0.001144081 -0.000727007 -0.000901299 ------------------------------------------------------------------- Cartesian Forces: Max 0.011322709 RMS 0.003933803 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 = 0.000015332 at pt 45 Maximum DWI gradient std dev = 0.025431065 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 0.25789 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635337 -0.692648 1.455223 2 6 0 -0.635161 0.692310 1.455350 3 6 0 -1.003905 1.349429 0.261171 4 6 0 -1.004194 -1.349479 0.260937 5 1 0 -0.198319 -1.254956 2.274950 6 1 0 -0.197990 1.254367 2.275162 7 1 0 -0.872395 2.428485 0.186040 8 1 0 -0.872914 -2.428549 0.185626 9 6 0 -2.120453 -0.771350 -0.578337 10 1 0 -2.063082 -1.155644 -1.614171 11 1 0 -3.089894 -1.138441 -0.181545 12 6 0 -2.120496 0.771693 -0.577941 13 1 0 -3.089774 1.138519 -0.180495 14 1 0 -2.063618 1.156531 -1.613593 15 6 0 2.364442 0.000036 0.323231 16 1 0 3.410008 0.000016 -0.009629 17 1 0 2.199452 0.000074 1.408677 18 8 0 1.711346 -1.163423 -0.249180 19 8 0 1.711363 1.163438 -0.249287 20 6 0 0.559523 -0.714893 -0.937679 21 1 0 0.287550 -1.399875 -1.722016 22 6 0 0.559463 0.714855 -0.937659 23 1 0 0.287470 1.399775 -1.722049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384958 0.000000 3 C 2.394093 1.412034 0.000000 4 C 1.412021 2.394099 2.698908 0.000000 5 H 1.085876 2.157411 3.389261 2.171317 0.000000 6 H 2.157415 1.085872 2.171335 3.389260 2.509323 7 H 3.377646 2.163731 1.089634 3.781004 4.287850 8 H 2.163717 3.377645 3.781002 1.089632 2.489512 9 C 2.519351 2.912778 2.539519 1.511505 3.474150 10 H 3.416724 3.856923 3.303657 2.162139 4.314216 11 H 2.983721 3.472289 3.276712 2.142539 3.795938 12 C 2.912687 2.519284 1.511510 2.539531 3.992625 13 H 3.471744 2.983323 2.142522 3.276376 4.485359 14 H 3.857082 3.416783 2.162162 3.303987 4.941192 15 C 3.280227 3.280024 3.629114 3.629432 3.457160 16 H 4.357797 4.357617 4.623513 4.623800 4.451323 17 H 2.918572 2.918288 3.660468 3.660868 2.841625 18 O 2.938288 3.443147 3.734630 2.769295 3.166453 19 O 3.443460 2.938354 2.769087 3.734881 3.983376 20 C 2.674727 3.022264 2.853589 2.069926 3.344694 21 H 3.383304 3.914626 3.627611 2.367118 4.028996 22 C 3.022333 2.674720 2.069782 2.853617 3.843858 23 H 3.914699 3.383433 2.367139 3.627538 4.822820 6 7 8 9 10 6 H 0.000000 7 H 2.489539 0.000000 8 H 4.287838 4.857034 0.000000 9 C 3.992725 3.518645 2.210498 0.000000 10 H 4.941016 4.183835 2.505206 1.106311 0.000000 11 H 4.485984 4.216086 2.591176 1.109963 1.762685 12 C 3.474075 2.210516 3.518671 1.543043 2.188995 13 H 3.795535 2.591357 4.215743 2.178408 2.893564 14 H 4.314228 2.505107 4.184228 2.188998 2.312175 15 C 3.456797 4.048864 4.049374 4.639196 4.969113 16 H 4.450991 4.926939 4.927421 5.612881 5.819349 17 H 2.841088 4.102227 4.102865 4.817147 5.351868 18 O 3.982910 4.446002 2.909983 3.865843 4.013672 19 O 3.166503 2.909581 4.446348 4.305171 4.635460 20 C 3.843717 3.632349 2.500061 2.704548 2.744077 21 H 4.822675 4.431986 2.458444 2.738890 2.365745 22 C 3.344701 2.499889 3.632418 3.085428 3.291531 23 H 4.029208 2.458523 4.431905 3.438015 3.473744 11 12 13 14 15 11 H 0.000000 12 C 2.178411 0.000000 13 H 2.276960 1.109966 0.000000 14 H 2.893251 1.106306 1.762695 0.000000 15 C 5.594704 4.639206 5.594493 4.969556 0.000000 16 H 6.601089 5.612926 6.600951 5.819864 1.097271 17 H 5.639345 4.817053 5.638922 5.352129 1.097914 18 O 4.801781 4.305319 5.324885 4.636180 1.451835 19 O 5.324971 3.865828 4.801695 4.013959 1.451824 20 C 3.750917 3.085750 4.162431 3.292409 2.314897 21 H 3.721361 3.438503 4.497338 3.474905 3.233615 22 C 4.162238 2.704591 3.750963 2.744544 2.314899 23 H 4.496919 2.738936 3.721615 2.366124 3.233613 16 17 18 19 20 16 H 0.000000 17 H 1.864682 0.000000 18 O 2.072783 2.083378 0.000000 19 O 2.072771 2.083385 2.326861 0.000000 20 C 3.081824 2.950582 1.414887 2.308408 0.000000 21 H 3.826449 3.926382 2.062123 3.281273 1.076269 22 C 3.081856 2.950554 2.308411 1.414905 1.429747 23 H 3.826481 3.926359 3.281273 2.062125 2.271799 21 22 23 21 H 0.000000 22 C 2.271836 0.000000 23 H 2.799651 1.076274 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604810 1.0870531 0.9989948 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4159526583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= 0.000034 0.000000 -0.000186 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112026025910E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.97D-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 0.002611999 0.008977891 0.006243334 2 6 0.002611248 -0.008979129 0.006239734 3 6 0.021201252 -0.005908504 -0.022599398 4 6 0.021203035 0.005907306 -0.022594137 5 1 -0.001691334 -0.000392204 0.000634308 6 1 -0.001691142 0.000392667 0.000634275 7 1 -0.000003152 -0.000134746 0.000149806 8 1 -0.000002179 0.000134847 0.000149259 9 6 -0.001433534 -0.000198672 0.000265099 10 1 -0.000491110 0.000087317 -0.000079147 11 1 0.000188787 -0.000130153 0.000379661 12 6 -0.001429254 0.000198173 0.000263355 13 1 0.000189210 0.000130705 0.000378335 14 1 -0.000489261 -0.000087719 -0.000079315 15 6 -0.001488159 -0.000000292 -0.000689135 16 1 -0.000130580 -0.000000029 -0.000097250 17 1 -0.000018355 -0.000000029 -0.000032416 18 8 0.000054038 0.000992273 -0.001419634 19 8 0.000054588 -0.000992189 -0.001417859 20 6 -0.021906218 -0.014012583 0.018821147 21 1 0.002283406 0.001352263 -0.001988713 22 6 -0.021904494 0.014013551 0.018826090 23 1 0.002281209 -0.001350745 -0.001987399 ------------------------------------------------------------------- Cartesian Forces: Max 0.022599398 RMS 0.007937055 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 = 0.000013092 at pt 13 Maximum DWI gradient std dev = 0.010879546 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.51573 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633855 -0.687623 1.458768 2 6 0 -0.633679 0.687284 1.458893 3 6 0 -0.991593 1.346019 0.248148 4 6 0 -0.991881 -1.346070 0.247917 5 1 0 -0.210062 -1.257892 2.279575 6 1 0 -0.209732 1.257306 2.279787 7 1 0 -0.872444 2.427789 0.187008 8 1 0 -0.872957 -2.427852 0.186590 9 6 0 -2.121252 -0.771453 -0.578181 10 1 0 -2.066514 -1.155011 -1.614746 11 1 0 -3.088517 -1.139413 -0.178834 12 6 0 -2.121294 0.771797 -0.577785 13 1 0 -3.088394 1.139494 -0.177791 14 1 0 -2.067040 1.155896 -1.614169 15 6 0 2.363547 0.000035 0.322831 16 1 0 3.409088 0.000016 -0.010321 17 1 0 2.199318 0.000074 1.408450 18 8 0 1.711354 -1.162984 -0.249790 19 8 0 1.711372 1.162999 -0.249897 20 6 0 0.546893 -0.722855 -0.926752 21 1 0 0.302730 -1.391267 -1.736360 22 6 0 0.546835 0.722818 -0.926729 23 1 0 0.302639 1.391173 -1.736382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374907 0.000000 3 C 2.393591 1.424057 0.000000 4 C 1.424043 2.393596 2.692090 0.000000 5 H 1.085602 2.153295 3.393794 2.178681 0.000000 6 H 2.153300 1.085598 2.178700 3.393792 2.515198 7 H 3.373439 2.168884 1.090028 3.776240 4.289735 8 H 2.168872 3.373438 3.776237 1.090025 2.487734 9 C 2.523597 2.913839 2.538236 1.512647 3.472181 10 H 3.423077 3.859317 3.298633 2.158901 4.315407 11 H 2.985167 3.470620 3.279753 2.149583 3.787257 12 C 2.913748 2.523528 1.512653 2.538251 3.992110 13 H 3.470078 2.984770 2.149570 3.279424 4.480056 14 H 3.859472 3.423132 2.158925 3.298964 4.943276 15 C 3.278360 3.278157 3.615828 3.616146 3.469104 16 H 4.356197 4.356018 4.609178 4.609464 4.463653 17 H 2.915874 2.915591 3.652366 3.652765 2.854197 18 O 2.940263 3.441260 3.721419 2.754762 3.177819 19 O 3.441573 2.940329 2.754553 3.721670 3.993851 20 C 2.661975 3.012233 2.833296 2.033733 3.337630 21 H 3.403109 3.925160 3.620259 2.369686 4.050737 22 C 3.012302 2.661967 2.033586 2.833326 3.844019 23 H 3.925226 3.403224 2.369690 3.620183 4.838214 6 7 8 9 10 6 H 0.000000 7 H 2.487759 0.000000 8 H 4.289724 4.855641 0.000000 9 C 3.992212 3.518549 2.210604 0.000000 10 H 4.943107 4.184325 2.507890 1.106608 0.000000 11 H 4.480678 4.215418 2.588883 1.109267 1.762549 12 C 3.472104 2.210621 3.518574 1.543250 2.188808 13 H 3.786854 2.589057 4.215079 2.178852 2.893757 14 H 4.315411 2.507790 4.184712 2.188810 2.310908 15 C 3.468742 4.047724 4.048228 4.639013 4.971296 16 H 4.463321 4.925905 4.926380 5.612690 5.821553 17 H 2.853661 4.101395 4.102028 4.817601 5.354555 18 O 3.993387 4.445273 2.910152 3.866524 4.016897 19 O 3.177867 2.909757 4.445614 4.305681 4.637716 20 C 3.843880 3.630638 2.482442 2.691257 2.736785 21 H 4.838078 4.434588 2.480823 2.757035 2.384099 22 C 3.337636 2.482275 3.630703 3.077827 3.290775 23 H 4.050934 2.480891 4.434501 3.448715 3.480048 11 12 13 14 15 11 H 0.000000 12 C 2.178854 0.000000 13 H 2.278907 1.109269 0.000000 14 H 2.893449 1.106602 1.762559 0.000000 15 C 5.592406 4.639021 5.592195 4.971729 0.000000 16 H 6.598906 5.612734 6.598767 5.822058 1.097336 17 H 5.637295 4.817506 5.636872 5.354807 1.097971 18 O 4.800454 4.305827 5.323924 4.638426 1.451159 19 O 5.324011 3.866507 4.800365 4.017174 1.451149 20 C 3.734851 3.078146 4.152661 3.291640 2.320401 21 H 3.740304 3.449208 4.509280 3.481204 3.228460 22 C 4.152473 2.691295 3.734891 2.737238 2.320401 23 H 4.508854 2.757068 3.740541 2.384464 3.228462 16 17 18 19 20 16 H 0.000000 17 H 1.864526 0.000000 18 O 2.071765 2.083404 0.000000 19 O 2.071754 2.083411 2.325983 0.000000 20 C 3.091043 2.950644 1.417025 2.317453 0.000000 21 H 3.816325 3.927175 2.060637 3.273854 1.077894 22 C 3.091074 2.950614 2.317455 1.417043 1.445673 23 H 3.816364 3.927152 3.273859 2.060639 2.276901 21 22 23 21 H 0.000000 22 C 2.276937 0.000000 23 H 2.782440 1.077900 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635073 1.0897724 1.0012166 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5422960295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.173280534535E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=7.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.68D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003409441 0.010451252 0.007910658 2 6 0.003408265 -0.010452840 0.007906532 3 6 0.030324502 -0.008576946 -0.030999037 4 6 0.030327972 0.008575608 -0.030992118 5 1 -0.002461904 -0.000604557 0.000906882 6 1 -0.002461956 0.000605182 0.000906932 7 1 0.000030300 -0.000206350 0.000164468 8 1 0.000031416 0.000206548 0.000163797 9 6 -0.001779968 -0.000214748 0.000293326 10 1 -0.000748237 0.000141233 -0.000125194 11 1 0.000339532 -0.000227555 0.000612686 12 6 -0.001775009 0.000214398 0.000291486 13 1 0.000340191 0.000227992 0.000611460 14 1 -0.000746498 -0.000141506 -0.000125200 15 6 -0.002322298 -0.000000461 -0.001007603 16 1 -0.000198549 -0.000000070 -0.000147407 17 1 -0.000030736 -0.000000024 -0.000045048 18 8 -0.000147075 0.001449186 -0.001983474 19 8 -0.000146205 -0.001449483 -0.001982138 20 6 -0.030732953 -0.018563963 0.026395466 21 1 0.003036287 0.001939383 -0.002580061 22 6 -0.030730968 0.018565947 0.026401782 23 1 0.003034451 -0.001938224 -0.002578196 ------------------------------------------------------------------- Cartesian Forces: Max 0.030999037 RMS 0.010986197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017667 at pt 28 Maximum DWI gradient std dev = 0.006643336 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 0.77358 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632480 -0.683571 1.461908 2 6 0 -0.632305 0.683232 1.462032 3 6 0 -0.978767 1.342368 0.235278 4 6 0 -0.979054 -1.342419 0.235050 5 1 0 -0.222515 -1.261077 2.284201 6 1 0 -0.222186 1.260495 2.284414 7 1 0 -0.872101 2.426775 0.187609 8 1 0 -0.872609 -2.426837 0.187188 9 6 0 -2.121924 -0.771527 -0.578077 10 1 0 -2.070411 -1.154290 -1.615380 11 1 0 -3.086591 -1.140667 -0.175506 12 6 0 -2.121963 0.771870 -0.577681 13 1 0 -3.086464 1.140750 -0.174468 14 1 0 -2.070929 1.155174 -1.614802 15 6 0 2.362521 0.000035 0.322401 16 1 0 3.408042 0.000015 -0.011086 17 1 0 2.199147 0.000074 1.408221 18 8 0 1.711257 -1.162515 -0.250412 19 8 0 1.711275 1.162530 -0.250518 20 6 0 0.534024 -0.730371 -0.915641 21 1 0 0.317203 -1.381851 -1.749073 22 6 0 0.533966 0.730335 -0.915615 23 1 0 0.317103 1.381762 -1.749086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366802 0.000000 3 C 2.393525 1.435068 0.000000 4 C 1.435053 2.393529 2.684787 0.000000 5 H 1.085242 2.150402 3.398224 2.185861 0.000000 6 H 2.150406 1.085239 2.185881 3.398221 2.521572 7 H 3.369793 2.172924 1.090683 3.771010 4.291610 8 H 2.172913 3.369792 3.771006 1.090680 2.485776 9 C 2.527394 2.915018 2.537105 1.514346 3.469877 10 H 3.429129 3.862006 3.293921 2.156512 4.316579 11 H 2.985418 3.468668 3.282853 2.156611 3.777246 12 C 2.914926 2.527324 1.514354 2.537123 3.991384 13 H 3.468129 2.985022 2.156601 3.282532 4.473929 14 H 3.862158 3.429180 2.156538 3.294255 4.945415 15 C 3.276557 3.276354 3.601896 3.602213 3.481591 16 H 4.354632 4.354453 4.594203 4.594489 4.476566 17 H 2.913479 2.913197 3.643718 3.644115 2.867453 18 O 2.941858 3.439699 3.707636 2.739674 3.189585 19 O 3.440012 2.941925 2.739465 3.707886 4.004775 20 C 2.648709 3.001986 2.812365 1.997022 3.330614 21 H 3.420510 3.934123 3.610894 2.370354 4.071017 22 C 3.002057 2.648700 1.996873 2.812396 3.844062 23 H 3.934183 3.420614 2.370345 3.610815 4.852133 6 7 8 9 10 6 H 0.000000 7 H 2.485798 0.000000 8 H 4.291599 4.853612 0.000000 9 C 3.991487 3.518162 2.210536 0.000000 10 H 4.945251 4.184583 2.510648 1.106869 0.000000 11 H 4.474550 4.214554 2.586019 1.108563 1.762398 12 C 3.469798 2.210551 3.518186 1.543396 2.188508 13 H 3.776842 2.586187 4.214217 2.179459 2.894097 14 H 4.316576 2.510546 4.184966 2.188510 2.309464 15 C 3.481231 4.045987 4.046486 4.638579 4.973765 16 H 4.476236 4.924253 4.924723 5.612244 5.824056 17 H 2.866920 4.100163 4.100792 4.817924 5.357596 18 O 4.004313 4.443940 2.909702 3.866977 4.020474 19 O 3.189632 2.909313 4.444277 4.305959 4.640221 20 C 3.843924 3.627936 2.464313 2.677630 2.729912 21 H 4.852005 4.435179 2.501350 2.773638 2.402156 22 C 3.330619 2.464150 3.627997 3.069735 3.290024 23 H 4.071200 2.501409 4.435087 3.457856 3.485636 11 12 13 14 15 11 H 0.000000 12 C 2.179461 0.000000 13 H 2.281418 1.108565 0.000000 14 H 2.893792 1.106863 1.762408 0.000000 15 C 5.589448 4.638585 5.589235 4.974191 0.000000 16 H 6.596094 5.612286 6.595952 5.824553 1.097419 17 H 5.634581 4.817828 5.634157 5.357841 1.098042 18 O 4.798482 4.306103 5.322493 4.640923 1.450442 19 O 5.322581 3.866959 4.798392 4.020745 1.450431 20 C 3.718197 3.070051 4.142266 3.290879 2.325864 21 H 3.757671 3.458352 4.519717 3.486788 3.222412 22 C 4.142082 2.677664 3.718233 2.730353 2.325862 23 H 4.519285 2.773662 3.757895 2.402513 3.222416 16 17 18 19 20 16 H 0.000000 17 H 1.864366 0.000000 18 O 2.070708 2.083437 0.000000 19 O 2.070697 2.083444 2.325045 0.000000 20 C 3.100269 2.950681 1.419562 2.326239 0.000000 21 H 3.805712 3.926822 2.058514 3.265422 1.079836 22 C 3.100299 2.950648 2.326240 1.419579 1.460707 23 H 3.805756 3.926797 3.265431 2.058516 2.280964 21 22 23 21 H 0.000000 22 C 2.281002 0.000000 23 H 2.763613 1.079843 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668199 1.0926891 1.0035430 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6919607041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.250462346480E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003727329 0.009908819 0.008212976 2 6 0.003726118 -0.009910347 0.008208535 3 6 0.037034246 -0.010711958 -0.036083676 4 6 0.037039739 0.010710598 -0.036076216 5 1 -0.003054472 -0.000770394 0.001065285 6 1 -0.003054620 0.000771177 0.001065380 7 1 0.000138673 -0.000308470 0.000091856 8 1 0.000139924 0.000308677 0.000091124 9 6 -0.001674196 -0.000167242 0.000204864 10 1 -0.000990524 0.000179828 -0.000156351 11 1 0.000536390 -0.000331614 0.000875117 12 6 -0.001668662 0.000166896 0.000203048 13 1 0.000537236 0.000331940 0.000873935 14 1 -0.000988777 -0.000179984 -0.000156214 15 6 -0.003111272 -0.000000657 -0.001269411 16 1 -0.000263890 -0.000000096 -0.000190467 17 1 -0.000045202 -0.000000018 -0.000055226 18 8 -0.000622738 0.001818562 -0.002365351 19 8 -0.000621636 -0.001819213 -0.002364308 20 6 -0.036738428 -0.020584151 0.031577074 21 1 0.003345932 0.002415573 -0.002668982 22 6 -0.036735277 0.020586314 0.031584054 23 1 0.003344106 -0.002414240 -0.002667046 ------------------------------------------------------------------- Cartesian Forces: Max 0.037039739 RMS 0.012959011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015458 at pt 45 Maximum DWI gradient std dev = 0.004610902 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.03143 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631217 -0.680393 1.464612 2 6 0 -0.631042 0.680053 1.464733 3 6 0 -0.965455 1.338474 0.222593 4 6 0 -0.965739 -1.338526 0.222367 5 1 0 -0.235644 -1.264478 2.288737 6 1 0 -0.235316 1.263900 2.288951 7 1 0 -0.871230 2.425408 0.187717 8 1 0 -0.871733 -2.425469 0.187292 9 6 0 -2.122422 -0.771569 -0.578029 10 1 0 -2.074816 -1.153531 -1.616043 11 1 0 -3.084027 -1.142194 -0.171453 12 6 0 -2.122459 0.771912 -0.577634 13 1 0 -3.083896 1.142278 -0.170421 14 1 0 -2.075327 1.154415 -1.615465 15 6 0 2.361351 0.000035 0.321937 16 1 0 3.406858 0.000015 -0.011923 17 1 0 2.198932 0.000074 1.407982 18 8 0 1.711020 -1.162016 -0.251041 19 8 0 1.711039 1.162032 -0.251147 20 6 0 0.520961 -0.737384 -0.904356 21 1 0 0.330588 -1.371769 -1.759908 22 6 0 0.520905 0.737348 -0.904328 23 1 0 0.330481 1.371686 -1.759913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360446 0.000000 3 C 2.393773 1.445082 0.000000 4 C 1.445066 2.393775 2.676999 0.000000 5 H 1.084812 2.148610 3.402490 2.192809 0.000000 6 H 2.148615 1.084809 2.192829 3.402485 2.528378 7 H 3.366611 2.175943 1.091568 3.765280 4.293428 8 H 2.175933 3.366609 3.765275 1.091564 2.483662 9 C 2.530689 2.916213 2.536109 1.516571 3.467166 10 H 3.434862 3.864932 3.289582 2.155000 4.317659 11 H 2.984333 3.466241 3.285929 2.163511 3.765737 12 C 2.916121 2.530618 1.516580 2.536129 3.990369 13 H 3.465703 2.983936 2.163503 3.285614 4.466820 14 H 3.865080 3.434909 2.155029 3.289918 4.947552 15 C 3.274775 3.274572 3.587329 3.587644 3.494522 16 H 4.353063 4.352884 4.578601 4.578885 4.489967 17 H 2.911354 2.911073 3.634530 3.634925 2.881317 18 O 2.943042 3.438366 3.693277 2.724025 3.201636 19 O 3.438679 2.943109 2.723817 3.693527 4.016035 20 C 2.634914 2.991459 2.790812 1.959887 3.323572 21 H 3.435199 3.941195 3.599368 2.368751 4.089457 22 C 2.991530 2.634904 1.959737 2.790844 3.843871 23 H 3.941250 3.435292 2.368730 3.599288 4.864302 6 7 8 9 10 6 H 0.000000 7 H 2.483682 0.000000 8 H 4.293418 4.850877 0.000000 9 C 3.990473 3.517458 2.210277 0.000000 10 H 4.947394 4.184612 2.513415 1.107084 0.000000 11 H 4.467441 4.213461 2.582583 1.107859 1.762236 12 C 3.467084 2.210291 3.517481 1.543481 2.188126 13 H 3.765330 2.582746 4.213128 2.180227 2.894617 14 H 4.317649 2.513312 4.184990 2.188128 2.307945 15 C 3.494163 4.043518 4.044012 4.637837 4.976552 16 H 4.489639 4.921832 4.922296 5.611484 5.826888 17 H 2.880786 4.098438 4.099064 4.818067 5.361013 18 O 4.015576 4.441862 2.908447 3.867124 4.024408 19 O 3.201683 2.908064 4.442195 4.305936 4.643002 20 C 3.843735 3.624096 2.445593 2.663669 2.723553 21 H 4.864181 4.433527 2.519414 2.788249 2.419565 22 C 3.323576 2.445434 3.624154 3.061124 3.289336 23 H 4.089626 2.519465 4.433432 3.465130 3.490397 11 12 13 14 15 11 H 0.000000 12 C 2.180229 0.000000 13 H 2.284472 1.107861 0.000000 14 H 2.894314 1.107078 1.762246 0.000000 15 C 5.585720 4.637842 5.585504 4.976971 0.000000 16 H 6.592547 5.611524 6.592403 5.827378 1.097519 17 H 5.631079 4.817969 5.630654 5.361252 1.098122 18 O 4.795748 4.306078 5.320479 4.643698 1.449689 19 O 5.320570 3.867104 4.795655 4.024672 1.449679 20 C 3.700940 3.061436 4.131197 3.290181 2.331227 21 H 3.772994 3.465628 4.528312 3.491546 3.215576 22 C 4.131019 2.663700 3.700970 2.723983 2.331223 23 H 4.527876 2.788266 3.773206 2.419914 3.215582 16 17 18 19 20 16 H 0.000000 17 H 1.864193 0.000000 18 O 2.069628 2.083475 0.000000 19 O 2.069617 2.083481 2.324048 0.000000 20 C 3.109436 2.950650 1.422453 2.334683 0.000000 21 H 3.794823 3.925326 2.055789 3.256094 1.081968 22 C 3.109465 2.950615 2.334683 1.422470 1.474732 23 H 3.794871 3.925301 3.256107 2.055790 2.283952 21 22 23 21 H 0.000000 22 C 2.283991 0.000000 23 H 2.743456 1.081976 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705024 1.0958344 1.0060009 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8696669263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.337402056350E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.22D-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 0.003721481 0.008408144 0.007611176 2 6 0.003720443 -0.008409378 0.007606717 3 6 0.041691738 -0.012343917 -0.038692437 4 6 0.041699556 0.012342714 -0.038685313 5 1 -0.003491799 -0.000890013 0.001127556 6 1 -0.003491975 0.000890922 0.001127641 7 1 0.000301687 -0.000422368 -0.000041668 8 1 0.000303033 0.000422580 -0.000042408 9 6 -0.001222607 -0.000088088 0.000056008 10 1 -0.001209863 0.000197963 -0.000171337 11 1 0.000757422 -0.000427982 0.001148642 12 6 -0.001216601 0.000087634 0.000054187 13 1 0.000758428 0.000428188 0.001147445 14 1 -0.001208065 -0.000198027 -0.000171053 15 6 -0.003835359 -0.000000844 -0.001477992 16 1 -0.000324510 -0.000000127 -0.000226309 17 1 -0.000061690 -0.000000020 -0.000063532 18 8 -0.001312201 0.002104907 -0.002598722 19 8 -0.001310960 -0.002105905 -0.002597937 20 6 -0.040443534 -0.020811732 0.034869652 21 1 0.003308020 0.002754935 -0.002429398 22 6 -0.040438875 0.020813841 0.034876560 23 1 0.003306231 -0.002753426 -0.002427477 ------------------------------------------------------------------- Cartesian Forces: Max 0.041699556 RMS 0.014122083 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 = 0.000011431 at pt 45 Maximum DWI gradient std dev = 0.003374448 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.28927 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630062 -0.677946 1.466874 2 6 0 -0.629888 0.677606 1.466995 3 6 0 -0.951704 1.334360 0.210106 4 6 0 -0.951986 -1.334412 0.209882 5 1 0 -0.249427 -1.268057 2.293100 6 1 0 -0.249099 1.267482 2.293314 7 1 0 -0.869730 2.423685 0.187249 8 1 0 -0.870227 -2.423744 0.186822 9 6 0 -2.122707 -0.771582 -0.578034 10 1 0 -2.079746 -1.152786 -1.616700 11 1 0 -3.080762 -1.143968 -0.166604 12 6 0 -2.122742 0.771925 -0.577640 13 1 0 -3.080627 1.144053 -0.165577 14 1 0 -2.080250 1.153670 -1.616121 15 6 0 2.360031 0.000035 0.321442 16 1 0 3.405523 0.000014 -0.012837 17 1 0 2.198664 0.000074 1.407729 18 8 0 1.710614 -1.161488 -0.251676 19 8 0 1.710633 1.161503 -0.251781 20 6 0 0.507770 -0.743872 -0.892921 21 1 0 0.342591 -1.361191 -1.768775 22 6 0 0.507715 0.743837 -0.892891 23 1 0 0.342478 1.361114 -1.768773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355552 0.000000 3 C 2.394221 1.454187 0.000000 4 C 1.454170 2.394221 2.668772 0.000000 5 H 1.084326 2.147744 3.406557 2.199498 0.000000 6 H 2.147748 1.084323 2.199519 3.406551 2.535538 7 H 3.363777 2.178087 1.092644 3.759065 4.295153 8 H 2.178078 3.363775 3.759059 1.092639 2.481414 9 C 2.533457 2.917327 2.535233 1.519269 3.463969 10 H 3.440275 3.868023 3.285665 2.154353 4.318553 11 H 2.981838 3.463172 3.288907 2.170184 3.752599 12 C 2.917235 2.533385 1.519279 2.535255 3.988983 13 H 3.462636 2.981440 2.170177 3.288598 4.458594 14 H 3.868167 3.440318 2.154383 3.286003 4.949614 15 C 3.272970 3.272768 3.572171 3.572485 3.507814 16 H 4.351451 4.351272 4.562412 4.562694 4.503777 17 H 2.909451 2.909170 3.624837 3.625229 2.895719 18 O 2.943806 3.437156 3.678374 2.707836 3.213877 19 O 3.437471 2.943873 2.707630 3.678622 4.027532 20 C 2.620618 2.980615 2.768714 1.922446 3.316451 21 H 3.447072 3.946215 3.585689 2.364684 4.105848 22 C 2.980687 2.620608 1.922296 2.768746 3.843374 23 H 3.946266 3.447154 2.364653 3.585606 4.874598 6 7 8 9 10 6 H 0.000000 7 H 2.481431 0.000000 8 H 4.295143 4.847429 0.000000 9 C 3.989089 3.516438 2.209831 0.000000 10 H 4.949462 4.184437 2.516140 1.107244 0.000000 11 H 4.459215 4.212128 2.578605 1.107165 1.762070 12 C 3.463884 2.209843 3.516461 1.543507 2.187695 13 H 3.752190 2.578762 4.211797 2.181144 2.895340 14 H 4.318535 2.516036 4.184812 2.187698 2.306457 15 C 3.507458 4.040228 4.040717 4.636743 4.979659 16 H 4.503451 4.918536 4.918994 5.610360 5.830051 17 H 2.895191 4.096157 4.096779 4.817983 5.364798 18 O 4.027076 4.438951 2.906254 3.866897 4.028672 19 O 3.213922 2.905877 4.439280 4.305549 4.646064 20 C 3.843239 3.619072 2.426250 2.649402 2.717775 21 H 4.874483 4.429564 2.534621 2.800571 2.436037 22 C 3.316455 2.426096 3.619126 3.052008 3.288774 23 H 4.106005 2.534664 4.429465 3.470358 3.494279 11 12 13 14 15 11 H 0.000000 12 C 2.181146 0.000000 13 H 2.288021 1.107167 0.000000 14 H 2.895041 1.107238 1.762080 0.000000 15 C 5.581143 4.636747 5.580925 4.980072 0.000000 16 H 6.588189 5.610398 6.588042 5.830535 1.097632 17 H 5.626695 4.817884 5.626269 5.365031 1.098207 18 O 4.792163 4.305689 5.317793 4.646753 1.448910 19 O 5.317887 3.866875 4.792068 4.028930 1.448900 20 C 3.683092 3.052316 4.119452 3.289609 2.336439 21 H 3.785959 3.470858 4.534856 3.495424 3.208115 22 C 4.119280 2.649430 3.683118 2.718195 2.336433 23 H 4.534418 2.800580 3.786159 2.436379 3.208124 16 17 18 19 20 16 H 0.000000 17 H 1.864005 0.000000 18 O 2.068537 2.083517 0.000000 19 O 2.068526 2.083523 2.322990 0.000000 20 C 3.118475 2.950520 1.425634 2.342732 0.000000 21 H 3.783880 3.922783 2.052549 3.246042 1.084199 22 C 3.118503 2.950482 2.342731 1.425650 1.487709 23 H 3.783933 3.922757 3.246059 2.052549 2.285914 21 22 23 21 H 0.000000 22 C 2.285953 0.000000 23 H 2.722305 1.084207 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745989 1.0992259 1.0086082 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0782811725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.429710370194E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003532714 0.006708042 0.006542296 2 6 0.003531877 -0.006708880 0.006537983 3 6 0.044679994 -0.013484323 -0.039621344 4 6 0.044690351 0.013483532 -0.039615223 5 1 -0.003807098 -0.000968920 0.001118023 6 1 -0.003807253 0.000969934 0.001118088 7 1 0.000493679 -0.000529552 -0.000205778 8 1 0.000495108 0.000529766 -0.000206506 9 6 -0.000537135 -0.000000668 -0.000100376 10 1 -0.001398640 0.000195101 -0.000169748 11 1 0.000983818 -0.000507293 0.001415669 12 6 -0.000530784 0.000000030 -0.000102224 13 1 0.000984943 0.000507366 0.001414409 14 1 -0.001396760 -0.000195105 -0.000169326 15 6 -0.004484895 -0.000001025 -0.001636973 16 1 -0.000380042 -0.000000150 -0.000256087 17 1 -0.000080191 -0.000000023 -0.000070258 18 8 -0.002145748 0.002320549 -0.002719537 19 8 -0.002144325 -0.002321885 -0.002718959 20 6 -0.042376340 -0.019976810 0.036737632 21 1 0.003034215 0.002961265 -0.002018743 22 6 -0.042369993 0.019978654 0.036743901 23 1 0.003032503 -0.002959605 -0.002016919 ------------------------------------------------------------------- Cartesian Forces: Max 0.044690351 RMS 0.014711375 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 = 0.000008362 at pt 45 Maximum DWI gradient std dev = 0.002543011 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54711 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629012 -0.676079 1.468712 2 6 0 -0.628838 0.675739 1.468831 3 6 0 -0.937572 1.330062 0.197823 4 6 0 -0.937850 -1.330114 0.197601 5 1 0 -0.263863 -1.271778 2.297224 6 1 0 -0.263536 1.271206 2.297438 7 1 0 -0.867535 2.421628 0.186171 8 1 0 -0.868027 -2.421686 0.185741 9 6 0 -2.122748 -0.771568 -0.578085 10 1 0 -2.085193 -1.152106 -1.617312 11 1 0 -3.076753 -1.145955 -0.160915 12 6 0 -2.122781 0.771911 -0.577692 13 1 0 -3.076614 1.146040 -0.159892 14 1 0 -2.085690 1.152990 -1.616730 15 6 0 2.358552 0.000034 0.320917 16 1 0 3.404024 0.000014 -0.013829 17 1 0 2.198331 0.000074 1.407461 18 8 0 1.710013 -1.160929 -0.252312 19 8 0 1.710032 1.160944 -0.252418 20 6 0 0.494514 -0.749846 -0.881361 21 1 0 0.353022 -1.350282 -1.775716 22 6 0 0.494462 0.749812 -0.881329 23 1 0 0.352902 1.350211 -1.775707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351818 0.000000 3 C 2.394779 1.462503 0.000000 4 C 1.462486 2.394778 2.660176 0.000000 5 H 1.083800 2.147618 3.410416 2.205919 0.000000 6 H 2.147622 1.083797 2.205940 3.410408 2.542984 7 H 3.361189 2.179523 1.093873 3.752418 4.296768 8 H 2.179516 3.361187 3.752412 1.093867 2.479046 9 C 2.535694 2.918276 2.534467 1.522382 3.460212 10 H 3.445375 3.871210 3.282210 2.154528 4.319162 11 H 2.977903 3.459326 3.291724 2.176546 3.737731 12 C 2.918183 2.535621 1.522392 2.534492 3.987152 13 H 3.458790 2.977505 2.176540 3.291421 4.449139 14 H 3.871351 3.445414 2.154561 3.282550 4.951524 15 C 3.271101 3.270899 3.556481 3.556792 3.521414 16 H 4.349760 4.349582 4.545689 4.545967 4.517944 17 H 2.907714 2.907434 3.614689 3.615078 2.910615 18 O 2.944154 3.435973 3.662972 2.691138 3.226238 19 O 3.436287 2.944221 2.690934 3.663218 4.039192 20 C 2.605877 2.969447 2.746184 1.884818 3.309222 21 H 3.456191 3.949164 3.569976 2.358122 4.120140 22 C 2.969520 2.605867 1.884670 2.746215 3.842536 23 H 3.949211 3.456263 2.358082 3.569892 4.883032 6 7 8 9 10 6 H 0.000000 7 H 2.479060 0.000000 8 H 4.296758 4.843314 0.000000 9 C 3.987259 3.515131 2.209218 0.000000 10 H 4.951378 4.184114 2.518795 1.107344 0.000000 11 H 4.449760 4.210554 2.574127 1.106491 1.761909 12 C 3.460125 2.209229 3.515153 1.543479 2.187250 13 H 3.737319 2.574279 4.210225 2.182194 2.896285 14 H 4.319136 2.518689 4.184485 2.187254 2.305095 15 C 3.521059 4.036076 4.036560 4.635259 4.983074 16 H 4.517619 4.914309 4.914762 5.608827 5.833528 17 H 2.910090 4.093288 4.093907 4.817629 5.368924 18 O 4.038738 4.435170 2.903049 3.866237 4.033223 19 O 3.226282 2.902678 4.435495 4.304749 4.649394 20 C 3.842402 3.612900 2.406299 2.634864 2.712624 21 H 4.882922 4.423354 2.546798 2.810457 2.451379 22 C 3.309226 2.406151 3.612951 3.042424 3.288401 23 H 4.120285 2.546834 4.423252 3.473484 3.497283 11 12 13 14 15 11 H 0.000000 12 C 2.182195 0.000000 13 H 2.291996 1.106493 0.000000 14 H 2.895989 1.107338 1.761919 0.000000 15 C 5.575661 4.635260 5.575441 4.983479 0.000000 16 H 6.582960 5.608863 6.582810 5.834005 1.097755 17 H 5.621361 4.817528 5.620932 5.369151 1.098294 18 O 4.787662 4.304887 5.314363 4.650077 1.448113 19 O 5.314459 3.866214 4.787564 4.033475 1.448102 20 C 3.664682 3.042728 4.107050 3.289225 2.341458 21 H 3.796405 3.473984 4.539264 3.498423 3.200214 22 C 4.106885 2.634890 3.664704 2.713034 2.341451 23 H 4.538826 2.810459 3.796594 2.451714 3.200225 16 17 18 19 20 16 H 0.000000 17 H 1.863803 0.000000 18 O 2.067447 2.083562 0.000000 19 O 2.067436 2.083567 2.321873 0.000000 20 C 3.127323 2.950267 1.429031 2.350355 0.000000 21 H 3.773084 3.919342 2.048911 3.235455 1.086469 22 C 3.127348 2.950226 2.350352 1.429045 1.499657 23 H 3.773142 3.919316 3.235477 2.048911 2.286952 21 22 23 21 H 0.000000 22 C 2.286991 0.000000 23 H 2.700494 1.086477 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791191 1.1028717 1.0113761 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3191070527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.524259774720E-01 A.U. after 11 cycles NFock= 10 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=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.93D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003244786 0.005164187 0.005280502 2 6 0.003244085 -0.005164588 0.005276472 3 6 0.046261170 -0.014144056 -0.039364388 4 6 0.046274217 0.014143938 -0.039359828 5 1 -0.004025593 -0.001013045 0.001056653 6 1 -0.004025705 0.001014137 0.001056695 7 1 0.000694081 -0.000617533 -0.000376351 8 1 0.000695578 0.000617760 -0.000377059 9 6 0.000294076 0.000081670 -0.000231835 10 1 -0.001551827 0.000173547 -0.000152286 11 1 0.001202404 -0.000564745 0.001663096 12 6 0.000300629 -0.000082549 -0.000233738 13 1 0.001203604 0.000564680 0.001661733 14 1 -0.001549845 -0.000173523 -0.000151747 15 6 -0.005056541 -0.000001197 -0.001750843 16 1 -0.000430512 -0.000000175 -0.000280939 17 1 -0.000100618 -0.000000026 -0.000075694 18 8 -0.003062596 0.002473683 -0.002754444 19 8 -0.003060952 -0.002475358 -0.002754051 20 6 -0.042895552 -0.018545300 0.037476004 21 1 0.002617060 0.003050595 -0.001545403 22 6 -0.042887432 0.018546736 0.037481194 23 1 0.002615484 -0.003048840 -0.001543741 ------------------------------------------------------------------- Cartesian Forces: Max 0.046274217 RMS 0.014867563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006538 at pt 45 Maximum DWI gradient std dev = 0.002017114 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.80496 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628059 -0.674656 1.470150 2 6 0 -0.627885 0.674316 1.470268 3 6 0 -0.923117 1.325622 0.185746 4 6 0 -0.923390 -1.325674 0.185525 5 1 0 -0.278981 -1.275615 2.301061 6 1 0 -0.278654 1.275048 2.301275 7 1 0 -0.864605 2.419280 0.184476 8 1 0 -0.865091 -2.419338 0.184044 9 6 0 -2.122516 -0.771531 -0.578171 10 1 0 -2.091148 -1.151534 -1.617837 11 1 0 -3.071963 -1.148117 -0.154348 12 6 0 -2.122548 0.771873 -0.577778 13 1 0 -3.071820 1.148201 -0.153330 14 1 0 -2.091637 1.152417 -1.617253 15 6 0 2.356905 0.000034 0.320361 16 1 0 3.402346 0.000013 -0.014907 17 1 0 2.197917 0.000074 1.407175 18 8 0 1.709192 -1.160341 -0.252950 19 8 0 1.709212 1.160355 -0.253056 20 6 0 0.481260 -0.755330 -0.869705 21 1 0 0.361784 -1.339175 -1.780865 22 6 0 0.481210 0.755296 -0.869672 23 1 0 0.361659 1.339111 -1.780851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348972 0.000000 3 C 2.395384 1.470155 0.000000 4 C 1.470138 2.395381 2.651296 0.000000 5 H 1.083246 2.148065 3.414074 2.212072 0.000000 6 H 2.148069 1.083243 2.212092 3.414065 2.550664 7 H 3.358772 2.180411 1.095223 3.745416 4.298271 8 H 2.180405 3.358769 3.745410 1.095217 2.476567 9 C 2.537401 2.918989 2.533807 1.525847 3.455821 10 H 3.450175 3.874436 3.279254 2.155481 4.319388 11 H 2.972511 3.454584 3.294327 2.182523 3.721026 12 C 2.918895 2.537326 1.525858 2.533834 3.984804 13 H 3.454050 2.972113 2.182516 3.294030 4.438341 14 H 3.874573 3.450208 2.155516 3.279596 4.953206 15 C 3.269133 3.268931 3.540317 3.540624 3.535300 16 H 4.347958 4.347780 4.528480 4.528754 4.532450 17 H 2.906092 2.905812 3.604139 3.604525 2.925994 18 O 2.944097 3.434731 3.647124 2.673965 3.238687 19 O 3.435046 2.944164 2.673764 3.647368 4.050972 20 C 2.590756 2.957966 2.723346 1.847118 3.301881 21 H 3.462726 3.950121 3.552418 2.349158 4.132401 22 C 2.958041 2.590747 1.846974 2.723377 3.841359 23 H 3.950165 3.462791 2.349113 3.552332 4.889705 6 7 8 9 10 6 H 0.000000 7 H 2.476578 0.000000 8 H 4.298263 4.838618 0.000000 9 C 3.984912 3.513580 2.208474 0.000000 10 H 4.953067 4.183713 2.521373 1.107381 0.000000 11 H 4.438962 4.208747 2.569201 1.105844 1.761764 12 C 3.455731 2.208484 3.513602 1.543404 2.186825 13 H 3.720612 2.569348 4.208421 2.183355 2.897461 14 H 4.319353 2.521265 4.184080 2.186829 2.303951 15 C 3.534947 4.031047 4.031526 4.633345 4.986772 16 H 4.532127 4.909122 4.909569 5.606840 5.837288 17 H 2.925471 4.089816 4.090430 4.816962 5.373358 18 O 4.050521 4.430515 2.898788 3.865092 4.038017 19 O 3.238730 2.898424 4.430835 4.303490 4.652977 20 C 3.841226 3.605662 2.385785 2.620097 2.708129 21 H 4.889600 4.415041 2.555943 2.817879 2.465495 22 C 3.301884 2.385642 3.605711 3.032420 3.288279 23 H 4.132536 2.555973 4.414937 3.474532 3.499449 11 12 13 14 15 11 H 0.000000 12 C 2.183356 0.000000 13 H 2.296318 1.105846 0.000000 14 H 2.897169 1.107375 1.761774 0.000000 15 C 5.569219 4.633345 5.568996 4.987170 0.000000 16 H 6.576802 5.606875 6.576650 5.837757 1.097885 17 H 5.615010 4.816859 5.614579 5.373578 1.098381 18 O 4.782188 4.303626 5.310119 4.653652 1.447303 19 O 5.310219 3.865067 4.782087 4.038261 1.447293 20 C 3.645739 3.032719 4.094020 3.289093 2.346247 21 H 3.804298 3.475032 4.541536 3.500583 3.192043 22 C 4.093863 2.620121 3.645757 2.708529 2.346237 23 H 4.541098 2.817876 3.804477 2.465822 3.192056 16 17 18 19 20 16 H 0.000000 17 H 1.863589 0.000000 18 O 2.066363 2.083610 0.000000 19 O 2.066353 2.083615 2.320696 0.000000 20 C 3.135916 2.949870 1.432564 2.357535 0.000000 21 H 3.762586 3.915172 2.044997 3.224502 1.088743 22 C 3.135939 2.949827 2.357531 1.432577 1.510627 23 H 3.762648 3.915147 3.224529 2.044996 2.287176 21 22 23 21 H 0.000000 22 C 2.287214 0.000000 23 H 2.678286 1.088751 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840496 1.1067765 1.0143120 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5925051745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.618622202685E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002899676 0.003888420 0.003979436 2 6 0.002899013 -0.003888381 0.003975804 3 6 0.046585689 -0.014329960 -0.038182631 4 6 0.046601498 0.014330772 -0.038180075 5 1 -0.004163040 -0.001027445 0.000958708 6 1 -0.004163098 0.001028592 0.000958739 7 1 0.000887174 -0.000678273 -0.000535937 8 1 0.000888737 0.000678529 -0.000536631 9 6 0.001203982 0.000151955 -0.000320593 10 1 -0.001666105 0.000136715 -0.000120377 11 1 0.001403702 -0.000598241 0.001881271 12 6 0.001210583 -0.000153112 -0.000322566 13 1 0.001404925 0.000598034 0.001879771 14 1 -0.001664012 -0.000136692 -0.000119743 15 6 -0.005549020 -0.000001368 -0.001824014 16 1 -0.000475844 -0.000000199 -0.000301591 17 1 -0.000122759 -0.000000030 -0.000080044 18 8 -0.004009964 0.002567569 -0.002721125 19 8 -0.004008053 -0.002569586 -0.002720917 20 6 -0.042213172 -0.016774260 0.037242009 21 1 0.002127365 0.003041987 -0.001078353 22 6 -0.042203250 0.016775174 0.037245760 23 1 0.002125973 -0.003040198 -0.001076901 ------------------------------------------------------------------- Cartesian Forces: Max 0.046601498 RMS 0.014662237 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= -0.0010610612 Current lowest Hessian eigenvalue = 0.0005782294 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685620 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06281 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627200 -0.673566 1.471212 2 6 0 -0.627026 0.673226 1.471329 3 6 0 -0.908388 1.321088 0.173876 4 6 0 -0.908656 -1.321139 0.173656 5 1 0 -0.294852 -1.279557 2.304576 6 1 0 -0.294526 1.278994 2.304791 7 1 0 -0.860905 2.416695 0.182178 8 1 0 -0.861385 -2.416752 0.181743 9 6 0 -2.121983 -0.771472 -0.578278 10 1 0 -2.097606 -1.151111 -1.618235 11 1 0 -3.066343 -1.150414 -0.146856 12 6 0 -2.122013 0.771814 -0.577886 13 1 0 -3.066195 1.150497 -0.145845 14 1 0 -2.098088 1.151995 -1.617649 15 6 0 2.355073 0.000034 0.319774 16 1 0 3.400466 0.000012 -0.016082 17 1 0 2.197407 0.000073 1.406868 18 8 0 1.708126 -1.159723 -0.253589 19 8 0 1.708146 1.159737 -0.253695 20 6 0 0.468068 -0.760352 -0.857983 21 1 0 0.368859 -1.327957 -1.784411 22 6 0 0.468022 0.760319 -0.857949 23 1 0 0.368729 1.327899 -1.784391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.395994 1.477251 0.000000 4 C 1.477234 2.395989 2.642227 0.000000 5 H 1.082671 2.148954 3.417552 2.217951 0.000000 6 H 2.148957 1.082668 2.217971 3.417541 2.558550 7 H 3.356477 2.180893 1.096667 3.738149 4.299683 8 H 2.180888 3.356474 3.738143 1.096662 2.473984 9 C 2.538577 2.919408 2.533251 1.529609 3.450711 10 H 3.454682 3.877656 3.276839 2.157171 4.319129 11 H 2.965628 3.448834 3.296659 2.188034 3.702346 12 C 2.919314 2.538501 1.529619 2.533280 3.981862 13 H 3.448301 2.965229 2.188026 3.296369 4.426067 14 H 3.877789 3.454711 2.157207 3.277181 4.954589 15 C 3.267031 3.266830 3.523726 3.524028 3.549492 16 H 4.346014 4.345837 4.510825 4.511094 4.547321 17 H 2.904536 2.904257 3.593230 3.593611 2.941886 18 O 2.943643 3.433363 3.630880 2.656340 3.251229 19 O 3.433678 2.943710 2.656144 3.631119 4.062869 20 C 2.575324 2.946196 2.700325 1.809456 3.294451 21 H 3.466906 3.949222 3.533226 2.337973 4.142785 22 C 2.946273 2.575316 1.809317 2.700355 3.839875 23 H 3.949264 3.466963 2.337923 3.533138 4.894775 6 7 8 9 10 6 H 0.000000 7 H 2.473992 0.000000 8 H 4.299674 4.833447 0.000000 9 C 3.981972 3.511841 2.207642 0.000000 10 H 4.954457 4.183319 2.523888 1.107353 0.000000 11 H 4.426688 4.206720 2.563870 1.105232 1.761649 12 C 3.450618 2.207651 3.511862 1.543287 2.186450 13 H 3.701929 2.564013 4.206396 2.184606 2.898879 14 H 4.319085 2.523779 4.183682 2.186456 2.303106 15 C 3.549141 4.025134 4.025606 4.630956 4.990729 16 H 4.547000 4.902953 4.903392 5.604347 5.841300 17 H 2.941366 4.085731 4.086341 4.815934 5.378068 18 O 4.062421 4.424995 2.893445 3.863405 4.043010 19 O 3.251271 2.893087 4.425310 4.301723 4.656796 20 C 3.839742 3.597462 2.364769 2.605134 2.704323 21 H 4.894674 4.404794 2.562174 2.822893 2.478375 22 C 3.294454 2.364634 3.597508 3.022040 3.288472 23 H 4.142910 2.562200 4.404688 3.473574 3.500844 11 12 13 14 15 11 H 0.000000 12 C 2.184607 0.000000 13 H 2.300911 1.105234 0.000000 14 H 2.898592 1.107347 1.761659 0.000000 15 C 5.561747 4.630954 5.561522 4.991119 0.000000 16 H 6.569643 5.604380 6.569488 5.841761 1.098019 17 H 5.607562 4.815830 5.607129 5.378280 1.098467 18 O 4.775671 4.301856 5.304986 4.657463 1.446486 19 O 5.305088 3.863379 4.775569 4.043247 1.446476 20 C 3.626281 3.022335 4.080381 3.289273 2.350763 21 H 3.809688 3.474073 4.541721 3.501971 3.183740 22 C 4.080232 2.605158 3.626296 2.704713 2.350751 23 H 4.541286 2.822885 3.809857 2.478695 3.183756 16 17 18 19 20 16 H 0.000000 17 H 1.863367 0.000000 18 O 2.065287 2.083660 0.000000 19 O 2.065277 2.083666 2.319460 0.000000 20 C 3.144187 2.949307 1.436152 2.364255 0.000000 21 H 3.752483 3.910436 2.040919 3.213316 1.091002 22 C 3.144207 2.949261 2.364249 1.436164 1.520672 23 H 3.752550 3.910411 3.213348 2.040918 2.286677 21 22 23 21 H 0.000000 22 C 2.286714 0.000000 23 H 2.655856 1.091009 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893633 1.1109465 1.0174238 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8985113115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.710699304942E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-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 0.002514679 0.002880224 0.002724337 2 6 0.002513942 -0.002879748 0.002721241 3 6 0.045719473 -0.014039396 -0.036193194 4 6 0.045738002 0.014041350 -0.036192994 5 1 -0.004227582 -0.001015754 0.000835942 6 1 -0.004227587 0.001016927 0.000835975 7 1 0.001060629 -0.000706322 -0.000672133 8 1 0.001062248 0.000706624 -0.000672819 9 6 0.002139833 0.000206334 -0.000356269 10 1 -0.001738835 0.000088208 -0.000075755 11 1 0.001579748 -0.000606825 0.002062241 12 6 0.002146318 -0.000207794 -0.000358332 13 1 0.001580941 0.000606477 0.002060577 14 1 -0.001736630 -0.000088216 -0.000075056 15 6 -0.005959701 -0.000001535 -0.001859652 16 1 -0.000515637 -0.000000227 -0.000318254 17 1 -0.000146339 -0.000000032 -0.000083418 18 8 -0.004939280 0.002601538 -0.002630436 19 8 -0.004937043 -0.002603910 -0.002630418 20 6 -0.040436736 -0.014792341 0.036097363 21 1 0.001617909 0.002953284 -0.000659777 22 6 -0.040425098 0.014792670 0.036099403 23 1 0.001616744 -0.002951534 -0.000658571 ------------------------------------------------------------------- Cartesian Forces: Max 0.045738002 RMS 0.014124616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001487215 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.32067 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626433 -0.672724 1.471920 2 6 0 -0.626260 0.672384 1.472035 3 6 0 -0.893426 1.316509 0.162222 4 6 0 -0.893687 -1.316561 0.162002 5 1 0 -0.311608 -1.283601 2.307751 6 1 0 -0.311281 1.283043 2.307965 7 1 0 -0.856392 2.413936 0.179288 8 1 0 -0.856866 -2.413991 0.178851 9 6 0 -2.121113 -0.771396 -0.578393 10 1 0 -2.104581 -1.150880 -1.618458 11 1 0 -3.059823 -1.152808 -0.138364 12 6 0 -2.121140 0.771737 -0.578001 13 1 0 -3.059670 1.152890 -0.137360 14 1 0 -2.105053 1.151764 -1.617869 15 6 0 2.353030 0.000033 0.319154 16 1 0 3.398349 0.000011 -0.017372 17 1 0 2.196775 0.000073 1.406534 18 8 0 1.706782 -1.159075 -0.254229 19 8 0 1.706803 1.159088 -0.254335 20 6 0 0.455001 -0.764933 -0.846226 21 1 0 0.374283 -1.316659 -1.786568 22 6 0 0.454959 0.764899 -0.846192 23 1 0 0.374149 1.316608 -1.786544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345108 0.000000 3 C 2.396589 1.483875 0.000000 4 C 1.483858 2.396582 2.633070 0.000000 5 H 1.082082 2.150187 3.420874 2.223543 0.000000 6 H 2.150190 1.082079 2.223561 3.420862 2.566644 7 H 3.354287 2.181091 1.098184 3.730723 4.301037 8 H 2.181087 3.354284 3.730717 1.098178 2.471296 9 C 2.539209 2.919476 2.532800 1.533611 3.444777 10 H 3.458900 3.880834 3.275016 2.159572 4.318274 11 H 2.957174 3.441939 3.298660 2.192984 3.681477 12 C 2.919382 2.539131 1.533620 2.532831 3.978239 13 H 3.441408 2.956776 2.192974 3.298376 4.412131 14 H 3.880962 3.458922 2.159608 3.275358 4.955597 15 C 3.264762 3.264561 3.506738 3.507034 3.564061 16 H 4.343897 4.343720 4.492745 4.493007 4.562635 17 H 2.903005 2.902727 3.581991 3.582366 2.958377 18 O 2.942792 3.431810 3.614282 2.638274 3.263916 19 O 3.432125 2.942859 2.638085 3.614516 4.074923 20 C 2.559649 2.934168 2.677242 1.771942 3.286987 21 H 3.468981 3.946628 3.512612 2.324795 4.151504 22 C 2.934248 2.559643 1.771811 2.677271 3.838142 23 H 3.946668 3.469032 2.324744 3.512522 4.898428 6 7 8 9 10 6 H 0.000000 7 H 2.471302 0.000000 8 H 4.301029 4.827927 0.000000 9 C 3.978351 3.509977 2.206776 0.000000 10 H 4.955473 4.183035 2.526373 1.107257 0.000000 11 H 4.412752 4.204483 2.558169 1.104662 1.761582 12 C 3.444681 2.206783 3.509997 1.543133 2.186157 13 H 3.681060 2.558308 4.204162 2.185927 2.900553 14 H 4.318221 2.526263 4.183394 2.186164 2.302644 15 C 3.563711 4.018318 4.018785 4.628028 4.994921 16 H 4.562316 4.895767 4.896199 5.601275 5.845534 17 H 2.957860 4.081017 4.081622 4.814484 5.383023 18 O 4.074477 4.418621 2.886982 3.861108 4.048169 19 O 3.263956 2.886631 4.418930 4.299386 4.660840 20 C 3.838010 3.588404 2.343325 2.590008 2.701251 21 H 4.898331 4.392777 2.565684 2.825597 2.490082 22 C 3.286990 2.343197 3.588446 3.011323 3.289050 23 H 4.151620 2.565707 4.392669 3.470694 3.501550 11 12 13 14 15 11 H 0.000000 12 C 2.185928 0.000000 13 H 2.305698 1.104664 0.000000 14 H 2.900271 1.107250 1.761591 0.000000 15 C 5.553138 4.628025 5.552910 4.995302 0.000000 16 H 6.561373 5.601306 6.561215 5.845987 1.098154 17 H 5.598899 4.814378 5.598466 5.383227 1.098550 18 O 4.768017 4.299518 5.298860 4.661500 1.445661 19 O 5.298966 3.861081 4.767913 4.048398 1.445651 20 C 3.606315 3.011611 4.066135 3.289838 2.354951 21 H 3.812677 3.471191 4.539889 3.502667 3.175403 22 C 4.065995 2.590031 3.606328 2.701632 2.354936 23 H 4.539457 2.825584 3.812837 2.490395 3.175422 16 17 18 19 20 16 H 0.000000 17 H 1.863140 0.000000 18 O 2.064215 2.083712 0.000000 19 O 2.064205 2.083717 2.318164 0.000000 20 C 3.152053 2.948549 1.439710 2.370485 0.000000 21 H 3.742813 3.905274 2.036774 3.201980 1.093234 22 C 3.152069 2.948501 2.370477 1.439719 1.529832 23 H 3.742885 3.905250 3.202016 2.036773 2.285508 21 22 23 21 H 0.000000 22 C 2.285542 0.000000 23 H 2.633267 1.093240 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950263 1.1153940 1.0207233 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2373078866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.798496561817E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002092658 0.002098256 0.001565737 2 6 0.002091732 -0.002097358 0.001563309 3 6 0.043666981 -0.013258537 -0.033429323 4 6 0.043688009 0.013261789 -0.033431682 5 1 -0.004221320 -0.000979670 0.000697694 6 1 -0.004221275 0.000980840 0.000697756 7 1 0.001204070 -0.000697769 -0.000775843 8 1 0.001205738 0.000698125 -0.000776532 9 6 0.003056618 0.000241923 -0.000330751 10 1 -0.001767050 0.000031511 -0.000020093 11 1 0.001722673 -0.000589654 0.002198122 12 6 0.003062812 -0.000243698 -0.000332914 13 1 0.001723775 0.000589170 0.002196274 14 1 -0.001764744 -0.000031578 -0.000019366 15 6 -0.006281760 -0.000001709 -0.001858778 16 1 -0.000548975 -0.000000258 -0.000330548 17 1 -0.000171118 -0.000000033 -0.000085795 18 8 -0.005802165 0.002571441 -0.002488193 19 8 -0.005799552 -0.002574177 -0.002488384 20 6 -0.037602290 -0.012654989 0.034038838 21 1 0.001127628 0.002798858 -0.000314739 22 6 -0.037589155 0.012654721 0.034039006 23 1 0.001126709 -0.002797207 -0.000313795 ------------------------------------------------------------------- Cartesian Forces: Max 0.043688009 RMS 0.013258365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005381 at pt 29 Maximum DWI gradient std dev = 0.001401505 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57853 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625768 -0.672067 1.472285 2 6 0 -0.625595 0.671728 1.472401 3 6 0 -0.878262 1.311949 0.150802 4 6 0 -0.878516 -1.311998 0.150580 5 1 0 -0.329467 -1.287760 2.310576 6 1 0 -0.329140 1.287207 2.310791 7 1 0 -0.850999 2.411076 0.175816 8 1 0 -0.851465 -2.411129 0.175375 9 6 0 -2.119854 -0.771305 -0.578495 10 1 0 -2.112111 -1.150888 -1.618447 11 1 0 -3.052288 -1.155260 -0.128743 12 6 0 -2.119879 0.771645 -0.578104 13 1 0 -3.052131 1.155339 -0.127747 14 1 0 -2.112573 1.151771 -1.617855 15 6 0 2.350732 0.000032 0.318493 16 1 0 3.395944 0.000010 -0.018804 17 1 0 2.195986 0.000073 1.406168 18 8 0 1.705117 -1.158395 -0.254874 19 8 0 1.705138 1.158408 -0.254979 20 6 0 0.442133 -0.769076 -0.834474 21 1 0 0.378120 -1.305258 -1.787568 22 6 0 0.442096 0.769042 -0.834440 23 1 0 0.377982 1.305213 -1.787541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343794 0.000000 3 C 2.397163 1.490083 0.000000 4 C 1.490067 2.397154 2.623947 0.000000 5 H 1.081482 2.151702 3.424074 2.228817 0.000000 6 H 2.151705 1.081480 2.228833 3.424061 2.574967 7 H 3.352213 2.181117 1.099749 3.723261 4.302393 8 H 2.181113 3.352208 3.723256 1.099743 2.468506 9 C 2.539260 2.919130 2.532463 1.537797 3.437868 10 H 3.462819 3.883941 3.273865 2.162677 4.316686 11 H 2.946993 3.433713 3.300250 2.197242 3.658085 12 C 2.919035 2.539180 1.537805 2.532495 3.973814 13 H 3.433184 2.946596 2.197231 3.299973 4.396254 14 H 3.884062 3.462835 2.162713 3.274205 4.956142 15 C 3.262285 3.262085 3.489362 3.489650 3.579144 16 H 4.341567 4.341391 4.474236 4.474490 4.578542 17 H 2.901455 2.901177 3.570429 3.570798 2.975632 18 O 2.941533 3.430021 3.597363 2.619760 3.276858 19 O 3.430336 2.941601 2.619578 3.597590 4.087228 20 C 2.543809 2.921922 2.654219 1.734708 3.279595 21 H 3.469203 3.942501 3.490780 2.309891 4.158818 22 C 2.922005 2.543806 1.734588 2.654244 3.836257 23 H 3.942539 3.469249 2.309842 3.490687 4.900873 6 7 8 9 10 6 H 0.000000 7 H 2.468509 0.000000 8 H 4.302385 4.822205 0.000000 9 C 3.973927 3.508065 2.205936 0.000000 10 H 4.956027 4.182986 2.528880 1.107089 0.000000 11 H 4.396874 4.202045 2.552120 1.104143 1.761582 12 C 3.437770 2.205943 3.508085 1.542950 2.185980 13 H 3.657668 2.552255 4.201727 2.187297 2.902500 14 H 4.316623 2.528768 4.183339 2.185988 2.302660 15 C 3.578796 4.010557 4.011016 4.624465 4.999332 16 H 4.578224 4.887498 4.887922 5.597518 5.849966 17 H 2.975117 4.075637 4.076237 4.812524 5.388201 18 O 4.086784 4.411388 2.879335 3.858104 4.053470 19 O 3.276897 2.878993 4.411691 4.296396 4.665113 20 C 3.836125 3.578581 2.321537 2.574744 2.698992 21 H 4.900779 4.379126 2.566706 2.826100 2.500737 22 C 3.279600 2.321419 3.578620 3.000294 3.290102 23 H 4.158926 2.566728 4.379016 3.465964 3.501656 11 12 13 14 15 11 H 0.000000 12 C 2.187299 0.000000 13 H 2.310599 1.104145 0.000000 14 H 2.902225 1.107082 1.761591 0.000000 15 C 5.543225 4.624460 5.542995 4.999703 0.000000 16 H 6.551827 5.597548 6.551666 5.850409 1.098289 17 H 5.588840 4.812416 5.588405 5.388396 1.098628 18 O 4.759077 4.296525 5.291591 4.665763 1.444826 19 O 5.291701 3.858076 4.758971 4.053689 1.444816 20 C 3.585830 3.000575 4.051261 3.290876 2.358730 21 H 3.813384 3.466458 4.536096 3.502763 3.167092 22 C 4.051132 2.574768 3.585842 2.699362 2.358711 23 H 4.535669 2.826083 3.813536 2.501041 3.167114 16 17 18 19 20 16 H 0.000000 17 H 1.862913 0.000000 18 O 2.063136 2.083762 0.000000 19 O 2.063126 2.083766 2.316803 0.000000 20 C 3.159400 2.947553 1.443133 2.376171 0.000000 21 H 3.733566 3.899805 2.032644 3.190525 1.095435 22 C 3.159413 2.947502 2.376159 1.443141 1.538118 23 H 3.733641 3.899782 3.190567 2.032643 2.283665 21 22 23 21 H 0.000000 22 C 2.283696 0.000000 23 H 2.610471 1.095441 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0010008 1.1201436 1.0242306 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6096684649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.879990799445E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 0.001626847 0.001492962 0.000539005 2 6 0.001625628 -0.001491653 0.000537386 3 6 0.040390653 -0.011964880 -0.029878611 4 6 0.040413676 0.011969471 -0.029883536 5 1 -0.004140755 -0.000918662 0.000551766 6 1 -0.004140675 0.000919793 0.000551883 7 1 0.001307874 -0.000649529 -0.000839670 8 1 0.001309581 0.000649946 -0.000840370 9 6 0.003911459 0.000255379 -0.000234597 10 1 -0.001746633 -0.000029962 0.000045026 11 1 0.001822929 -0.000545360 0.002279542 12 6 0.003917179 -0.000257469 -0.000236876 13 1 0.001823877 0.000544754 0.002277495 14 1 -0.001744242 0.000029808 0.000045741 15 6 -0.006501082 -0.000001891 -0.001819284 16 1 -0.000574181 -0.000000290 -0.000337340 17 1 -0.000196943 -0.000000034 -0.000086969 18 8 -0.006545114 0.002469026 -0.002296065 19 8 -0.006542083 -0.002472130 -0.002296499 20 6 -0.033700967 -0.010379702 0.031019185 21 1 0.000685219 0.002588230 -0.000057700 22 6 -0.033686797 0.010378927 0.031017506 23 1 0.000684552 -0.002586735 -0.000057019 ------------------------------------------------------------------- Cartesian Forces: Max 0.040413676 RMS 0.012052506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005701 at pt 19 Maximum DWI gradient std dev = 0.001440324 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83639 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625226 -0.671550 1.472311 2 6 0 -0.625053 0.671212 1.472425 3 6 0 -0.862919 1.307488 0.139652 4 6 0 -0.863163 -1.307535 0.139428 5 1 0 -0.348792 -1.292059 2.313053 6 1 0 -0.348464 1.291511 2.313269 7 1 0 -0.844605 2.408207 0.171749 8 1 0 -0.845064 -2.408258 0.171305 9 6 0 -2.118126 -0.771202 -0.578552 10 1 0 -2.120281 -1.151199 -1.618116 11 1 0 -3.043555 -1.157717 -0.117773 12 6 0 -2.118148 0.771542 -0.578162 13 1 0 -3.043394 1.157793 -0.116787 14 1 0 -2.120732 1.152081 -1.617520 15 6 0 2.348106 0.000032 0.317780 16 1 0 3.393167 0.000009 -0.020415 17 1 0 2.194980 0.000073 1.405758 18 8 0 1.703062 -1.157681 -0.255526 19 8 0 1.703084 1.157692 -0.255632 20 6 0 0.429563 -0.772759 -0.822786 21 1 0 0.380445 -1.293665 -1.787658 22 6 0 0.429532 0.772725 -0.822753 23 1 0 0.380305 1.293627 -1.787627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342762 0.000000 3 C 2.397721 1.495898 0.000000 4 C 1.495884 2.397711 2.615023 0.000000 5 H 1.080877 2.153464 3.427191 2.233711 0.000000 6 H 2.153466 1.080875 2.233725 3.427177 2.583570 7 H 3.350297 2.181081 1.101339 3.715929 4.303833 8 H 2.181077 3.350292 3.715924 1.101333 2.465617 9 C 2.538645 2.918276 2.532254 1.542102 3.429754 10 H 3.466409 3.886944 3.273507 2.166505 4.314175 11 H 2.934799 3.423867 3.301315 2.200615 3.631627 12 C 2.918180 2.538564 1.542108 2.532289 3.968400 13 H 3.423342 2.934405 2.200600 3.301045 4.377989 14 H 3.887058 3.466418 2.166541 3.273844 4.956107 15 C 3.259550 3.259350 3.471578 3.471856 3.594978 16 H 4.338975 4.338800 4.455266 4.455510 4.595298 17 H 2.899839 2.899562 3.558525 3.558886 2.993921 18 O 2.939841 3.427942 3.580151 2.600760 3.290252 19 O 3.428257 2.939910 2.600589 3.580369 4.099954 20 C 2.527903 2.909513 2.631392 1.697935 3.272460 21 H 3.467823 3.936992 3.467920 2.293559 4.165047 22 C 2.909599 2.527904 1.697829 2.631413 3.834371 23 H 3.937030 3.467865 2.293513 3.467823 4.902339 6 7 8 9 10 6 H 0.000000 7 H 2.465618 0.000000 8 H 4.303825 4.816465 0.000000 9 C 3.968515 3.506201 2.205204 0.000000 10 H 4.956001 4.183340 2.531483 1.106840 0.000000 11 H 4.378607 4.199407 2.545739 1.103690 1.761677 12 C 3.429653 2.205210 3.506220 1.542744 2.185964 13 H 3.631212 2.545871 4.199093 2.188692 2.904750 14 H 4.314101 2.531370 4.183688 2.185973 2.303280 15 C 3.594632 4.001754 4.002205 4.620112 5.003949 16 H 4.594982 4.878018 4.878433 5.592909 5.854574 17 H 2.993409 4.069517 4.070110 4.809910 5.393581 18 O 4.099513 4.403263 2.870378 3.854242 4.058897 19 O 3.290290 2.870046 4.403560 4.292617 4.669632 20 C 3.834238 3.568074 2.299511 2.559369 2.697679 21 H 4.902248 4.363929 2.565487 2.824493 2.510512 22 C 3.272468 2.299404 3.568109 2.988964 3.291752 23 H 4.165147 2.565511 4.363817 3.459412 3.501262 11 12 13 14 15 11 H 0.000000 12 C 2.188693 0.000000 13 H 2.315511 1.103692 0.000000 14 H 2.904482 1.106834 1.761686 0.000000 15 C 5.531736 4.620105 5.531504 5.004309 0.000000 16 H 6.540734 5.592937 6.540572 5.855006 1.098421 17 H 5.577085 4.809801 5.576650 5.393765 1.098701 18 O 4.748616 4.292743 5.282946 4.670270 1.443974 19 O 5.283059 3.854213 4.748509 4.059105 1.443965 20 C 3.564799 2.989238 4.035704 3.292509 2.361970 21 H 3.811925 3.459903 4.530356 3.502357 3.158830 22 C 4.035585 2.559395 3.564812 2.698038 2.361948 23 H 4.529936 2.824472 3.812069 2.510807 3.158856 16 17 18 19 20 16 H 0.000000 17 H 1.862692 0.000000 18 O 2.062033 2.083805 0.000000 19 O 2.062023 2.083810 2.315374 0.000000 20 C 3.166057 2.946248 1.446287 2.381211 0.000000 21 H 3.724679 3.894124 2.028604 3.178935 1.097603 22 C 3.166066 2.946194 2.381196 1.446292 1.545485 23 H 3.724759 3.894103 3.178983 2.028603 2.281074 21 22 23 21 H 0.000000 22 C 2.281100 0.000000 23 H 2.587292 1.097608 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072436 1.1252397 1.0279802 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0174318225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.953062965844E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001102549 0.001019238 -0.000323324 2 6 0.001100932 -0.001017531 -0.000323997 3 6 0.035832583 -0.010134713 -0.025513327 4 6 0.035856669 0.010140510 -0.025520520 5 1 -0.003975993 -0.000829411 0.000405279 6 1 -0.003975902 0.000830465 0.000405478 7 1 0.001361869 -0.000559346 -0.000856505 8 1 0.001363594 0.000559816 -0.000857222 9 6 0.004656834 0.000241624 -0.000053966 10 1 -0.001671288 -0.000092502 0.000118031 11 1 0.001867497 -0.000471517 0.002293499 12 6 0.004661899 -0.000244021 -0.000056382 13 1 0.001868226 0.000470812 0.002291254 14 1 -0.001668850 0.000092233 0.000118681 15 6 -0.006591646 -0.000002083 -0.001734454 16 1 -0.000588378 -0.000000324 -0.000336414 17 1 -0.000223749 -0.000000034 -0.000086495 18 8 -0.007101505 0.002280203 -0.002051879 19 8 -0.007098033 -0.002283676 -0.002052599 20 6 -0.028708084 -0.007972943 0.026965369 21 1 0.000312455 0.002325008 0.000103451 22 6 -0.028693698 0.007971905 0.026962152 23 1 0.000312021 -0.002323713 0.000103889 ------------------------------------------------------------------- Cartesian Forces: Max 0.035856669 RMS 0.010491352 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 = 0.000006140 at pt 19 Maximum DWI gradient std dev = 0.001655809 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.09423 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624858 -0.671145 1.471977 2 6 0 -0.624686 0.670807 1.472092 3 6 0 -0.847411 1.303253 0.128846 4 6 0 -0.847644 -1.303298 0.128617 5 1 0 -0.370189 -1.296529 2.315202 6 1 0 -0.369861 1.295987 2.315419 7 1 0 -0.836992 2.405463 0.167050 8 1 0 -0.837441 -2.405512 0.166602 9 6 0 -2.115788 -0.771096 -0.578510 10 1 0 -2.129240 -1.151912 -1.617323 11 1 0 -3.033323 -1.160097 -0.105079 12 6 0 -2.115808 0.771435 -0.578121 13 1 0 -3.033159 1.160169 -0.104106 14 1 0 -2.129677 1.152792 -1.616723 15 6 0 2.345030 0.000030 0.317001 16 1 0 3.389882 0.000007 -0.022264 17 1 0 2.193649 0.000073 1.405289 18 8 0 1.700508 -1.156931 -0.256194 19 8 0 1.700531 1.156941 -0.256300 20 6 0 0.417452 -0.775918 -0.811273 21 1 0 0.381319 -1.281720 -1.787119 22 6 0 0.417427 0.775884 -0.811241 23 1 0 0.381177 1.281688 -1.787086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.398287 1.501301 0.000000 4 C 1.501289 2.398275 2.606551 0.000000 5 H 1.080273 2.155462 3.430272 2.238116 0.000000 6 H 2.155463 1.080271 2.238126 3.430256 2.592516 7 H 3.348634 2.181110 1.102921 3.708975 4.305486 8 H 2.181107 3.348627 3.708970 1.102915 2.462651 9 C 2.537195 2.916751 2.532204 1.546433 3.420053 10 H 3.469593 3.889790 3.274145 2.171109 4.310444 11 H 2.920083 3.411922 3.301670 2.202797 3.601202 12 C 2.916654 2.537113 1.546436 2.532239 3.961689 13 H 3.411402 2.919694 2.202778 3.301409 4.356584 14 H 3.889897 3.469595 2.171141 3.274477 4.955301 15 C 3.256483 3.256285 3.453328 3.453595 3.611964 16 H 4.336050 4.335877 4.435757 4.435988 4.613337 17 H 2.898096 2.897819 3.546214 3.546565 3.013699 18 O 2.937667 3.425511 3.562675 2.581197 3.304443 19 O 3.425825 2.937738 2.581038 3.562883 4.113395 20 C 2.512094 2.897036 2.608957 1.661924 3.265924 21 H 3.465098 3.930250 3.444240 2.276151 4.170614 22 C 2.897126 2.512101 1.661836 2.608972 3.832738 23 H 3.930287 3.465138 2.276113 3.444137 4.903114 6 7 8 9 10 6 H 0.000000 7 H 2.462649 0.000000 8 H 4.305477 4.810974 0.000000 9 C 3.961807 3.504526 2.204694 0.000000 10 H 4.955207 4.184352 2.534294 1.106496 0.000000 11 H 4.357200 4.196563 2.539049 1.103327 1.761907 12 C 3.419950 2.204699 3.504543 1.542531 2.186180 13 H 3.600792 2.539179 4.196253 2.190072 2.907338 14 H 4.310360 2.534179 4.184692 2.186190 2.304704 15 C 3.611621 3.991723 3.992164 4.614701 5.008759 16 H 4.613024 4.867085 4.867488 5.587164 5.859337 17 H 3.013189 4.062502 4.063088 4.806391 5.399131 18 O 4.112958 4.394166 2.859876 3.849268 4.064439 19 O 3.304481 2.859555 4.394453 4.287825 4.674434 20 C 3.832604 3.556955 2.277404 2.543915 2.697541 21 H 4.903026 4.347226 2.562286 2.820818 2.519641 22 C 3.265935 2.277312 3.556985 2.977329 3.294188 23 H 4.170709 2.562314 4.347111 3.451002 3.500489 11 12 13 14 15 11 H 0.000000 12 C 2.190073 0.000000 13 H 2.320266 1.103330 0.000000 14 H 2.907078 1.106490 1.761915 0.000000 15 C 5.518218 4.614692 5.517986 5.009107 0.000000 16 H 6.527654 5.587191 6.527490 5.859756 1.098552 17 H 5.563132 4.806281 5.562698 5.399302 1.098766 18 O 4.736243 4.287948 5.272540 4.675059 1.443095 19 O 5.272657 3.849238 4.736137 4.064636 1.443085 20 C 3.543184 2.977594 4.019357 3.294926 2.364457 21 H 3.808390 3.451488 4.522611 3.501569 3.150613 22 C 4.019249 2.543943 3.543199 2.697888 2.364431 23 H 4.522198 2.820796 3.808527 2.519926 3.150642 16 17 18 19 20 16 H 0.000000 17 H 1.862493 0.000000 18 O 2.060877 2.083836 0.000000 19 O 2.060868 2.083839 2.313873 0.000000 20 C 3.171740 2.944517 1.448971 2.385421 0.000000 21 H 3.716044 3.888316 2.024738 3.167143 1.099735 22 C 3.171744 2.944461 2.385403 1.448973 1.551802 23 H 3.716128 3.888297 3.167196 2.024738 2.277558 21 22 23 21 H 0.000000 22 C 2.277580 0.000000 23 H 2.563408 1.099739 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136947 1.1307621 1.0320312 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4640691309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.101550761794 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 0.000496827 0.000639849 -0.000981156 2 6 0.000494721 -0.000637766 -0.000980778 3 6 0.029951584 -0.007761417 -0.020328871 4 6 0.029975197 0.007768031 -0.020337607 5 1 -0.003708117 -0.000704787 0.000265229 6 1 -0.003708048 0.000705724 0.000265537 7 1 0.001353661 -0.000426683 -0.000818119 8 1 0.001355367 0.000427180 -0.000818848 9 6 0.005229909 0.000192643 0.000232491 10 1 -0.001531022 -0.000151184 0.000197022 11 1 0.001837171 -0.000364378 0.002220029 12 6 0.005234149 -0.000195335 0.000229897 13 1 0.001837611 0.000363613 0.002217608 14 1 -0.001528591 0.000150771 0.000197542 15 6 -0.006507255 -0.000002287 -0.001590469 16 1 -0.000586606 -0.000000356 -0.000323677 17 1 -0.000251423 -0.000000037 -0.000083478 18 8 -0.007377214 0.001982032 -0.001749179 19 8 -0.007373319 -0.001985847 -0.001750236 20 6 -0.022631071 -0.005461435 0.021804967 21 1 0.000027244 0.002005499 0.000165462 22 6 -0.022617775 0.005460599 0.021800927 23 1 0.000026999 -0.002004428 0.000165705 ------------------------------------------------------------------- Cartesian Forces: Max 0.029975197 RMS 0.008569661 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 = 0.000006561 at pt 19 Maximum DWI gradient std dev = 0.002175593 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 3.35203 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624790 -0.670834 1.471237 2 6 0 -0.624620 0.670498 1.471352 3 6 0 -0.831760 1.299479 0.118539 4 6 0 -0.831980 -1.299520 0.118305 5 1 0 -0.394723 -1.301187 2.317082 6 1 0 -0.394395 1.300650 2.317302 7 1 0 -0.827747 2.403071 0.161641 8 1 0 -0.828184 -2.403116 0.161187 9 6 0 -2.112577 -0.771004 -0.578244 10 1 0 -2.139239 -1.153201 -1.615800 11 1 0 -3.021090 -1.162221 -0.090001 12 6 0 -2.112595 0.771341 -0.577857 13 1 0 -3.020923 1.162288 -0.089045 14 1 0 -2.139660 1.154078 -1.615197 15 6 0 2.341284 0.000029 0.316130 16 1 0 3.385845 0.000004 -0.024436 17 1 0 2.191775 0.000072 1.404735 18 8 0 1.697262 -1.156154 -0.256882 19 8 0 1.697288 1.156162 -0.256989 20 6 0 0.406098 -0.778405 -0.800181 21 1 0 0.380775 -1.269182 -1.786339 22 6 0 0.406081 0.778370 -0.800152 23 1 0 0.380631 1.269157 -1.786304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341333 0.000000 3 C 2.398909 1.506196 0.000000 4 C 1.506186 2.398896 2.598999 0.000000 5 H 1.079690 2.157697 3.433374 2.241833 0.000000 6 H 2.157698 1.079688 2.241840 3.433358 2.601837 7 H 3.347406 2.181379 1.104441 3.702847 4.307548 8 H 2.181375 3.347398 3.702843 1.104436 2.459679 9 C 2.534544 2.914239 2.532370 1.550625 3.408083 10 H 3.472179 3.892359 3.276137 2.176570 4.304974 11 H 2.901927 3.397021 3.301003 2.203281 3.565272 12 C 2.914141 2.534462 1.550624 2.532406 3.953116 13 H 3.396509 2.901546 2.203258 3.300752 4.330714 14 H 3.892455 3.472172 2.176599 3.276461 4.953378 15 C 3.252986 3.252791 3.434504 3.434758 3.630799 16 H 4.332696 4.332524 4.415572 4.415788 4.633411 17 H 2.896131 2.895856 3.533344 3.533685 3.035725 18 O 2.934937 3.422657 3.545001 2.560934 3.320050 19 O 3.422970 2.935010 2.560790 3.545196 4.128064 20 C 2.496726 2.884712 2.587266 1.627272 3.260667 21 H 3.461355 3.922464 3.420062 2.258177 4.176181 22 C 2.884804 2.496740 1.627206 2.587274 3.831840 23 H 3.922501 3.461393 2.258150 3.419951 4.903634 6 7 8 9 10 6 H 0.000000 7 H 2.459675 0.000000 8 H 4.307539 4.806188 0.000000 9 C 3.953237 3.503280 2.204590 0.000000 10 H 4.953298 4.186452 2.537487 1.106032 0.000000 11 H 4.331324 4.193493 2.532144 1.103099 1.762329 12 C 3.407980 2.204594 3.503296 1.542345 2.186755 13 H 3.564871 2.532273 4.193188 2.191352 2.910298 14 H 4.304879 2.537371 4.186782 2.186766 2.307279 15 C 3.630460 3.980105 3.980533 4.607740 5.013719 16 H 4.633101 4.854247 4.854635 5.579767 5.864203 17 H 3.035219 4.054281 4.054858 4.801479 5.404753 18 O 4.127631 4.383938 2.847381 3.842719 4.070063 19 O 3.320088 2.847075 4.384215 4.281617 4.679579 20 C 3.831705 3.545316 2.255520 2.528445 2.698972 21 H 4.903549 4.329040 2.557390 2.815045 2.528439 22 C 3.260684 2.255444 3.545341 2.965373 3.297711 23 H 4.176271 2.557426 4.328920 3.440604 3.499519 11 12 13 14 15 11 H 0.000000 12 C 2.191353 0.000000 13 H 2.324509 1.103102 0.000000 14 H 2.910049 1.106027 1.762337 0.000000 15 C 5.501892 4.607730 5.501661 5.014051 0.000000 16 H 6.511826 5.579792 6.511663 5.864606 1.098678 17 H 5.546090 4.801367 5.545660 5.404909 1.098823 18 O 4.721306 4.281737 5.259716 4.680188 1.442174 19 O 5.259836 3.842688 4.721203 4.070246 1.442165 20 C 3.520978 2.965629 4.002059 3.298427 2.365809 21 H 3.802852 3.441084 4.512693 3.500581 3.142430 22 C 4.001963 2.528476 3.520997 2.699305 2.365779 23 H 4.512289 2.815021 3.802983 2.528712 3.142463 16 17 18 19 20 16 H 0.000000 17 H 1.862346 0.000000 18 O 2.059622 2.083836 0.000000 19 O 2.059613 2.083839 2.312315 0.000000 20 C 3.175940 2.942163 1.450852 2.388468 0.000000 21 H 3.707504 3.882483 2.021176 3.155061 1.101821 22 C 3.175939 2.942104 2.388446 1.450851 1.556775 23 H 3.707592 3.882467 3.155120 2.021177 2.272795 21 22 23 21 H 0.000000 22 C 2.272812 0.000000 23 H 2.538339 1.101824 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202363 1.1368514 1.0364851 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9550938714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106518006584 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 -0.000220985 0.000326099 -0.001373502 2 6 -0.000223624 -0.000323680 -0.001372037 3 6 0.022809802 -0.004903484 -0.014422081 4 6 0.022830682 0.004910169 -0.014431117 5 1 -0.003303682 -0.000532302 0.000138448 6 1 -0.003303688 0.000533075 0.000138874 7 1 0.001266228 -0.000255903 -0.000713754 8 1 0.001267848 0.000256377 -0.000714467 9 6 0.005530538 0.000096906 0.000655575 10 1 -0.001309797 -0.000197595 0.000278755 11 1 0.001702332 -0.000219779 0.002026399 12 6 0.005533828 -0.000099883 0.000652708 13 1 0.001702429 0.000219026 0.002023867 14 1 -0.001307466 0.000197008 0.000279060 15 6 -0.006165188 -0.000002469 -0.001361644 16 1 -0.000559977 -0.000000380 -0.000291381 17 1 -0.000279278 -0.000000044 -0.000076261 18 8 -0.007222140 0.001538701 -0.001376681 19 8 -0.007217893 -0.001542802 -0.001378125 20 6 -0.015616915 -0.002949334 0.015529615 21 1 -0.000153187 0.001616669 0.000130816 22 6 -0.015606549 0.002949440 0.015525987 23 1 -0.000153319 -0.001615815 0.000130948 ------------------------------------------------------------------- Cartesian Forces: Max 0.022830682 RMS 0.006327047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006691 at pt 19 Maximum DWI gradient std dev = 0.003331003 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.60971 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625365 -0.670626 1.469992 2 6 0 -0.625198 0.670291 1.470109 3 6 0 -0.816052 1.296670 0.109111 4 6 0 -0.816256 -1.296705 0.108870 5 1 0 -0.424322 -1.305919 2.318878 6 1 0 -0.423994 1.305388 2.319102 7 1 0 -0.816081 2.401496 0.155447 8 1 0 -0.816502 -2.401537 0.154987 9 6 0 -2.107959 -0.770975 -0.577435 10 1 0 -2.150623 -1.155391 -1.612970 11 1 0 -3.006054 -1.163633 -0.071402 12 6 0 -2.107975 0.771309 -0.577051 13 1 0 -3.005887 1.163692 -0.070472 14 1 0 -2.151021 1.156261 -1.612365 15 6 0 2.336443 0.000027 0.315148 16 1 0 3.380610 0.000000 -0.027014 17 1 0 2.188854 0.000072 1.404060 18 8 0 1.692984 -1.155397 -0.257592 19 8 0 1.693012 1.155403 -0.257700 20 6 0 0.396161 -0.779927 -0.790195 21 1 0 0.378832 -1.255822 -1.786004 22 6 0 0.396150 0.779893 -0.790168 23 1 0 0.378687 1.255804 -1.785968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340917 0.000000 3 C 2.399710 1.510328 0.000000 4 C 1.510320 2.399698 2.593375 0.000000 5 H 1.079177 2.160131 3.436566 2.244511 0.000000 6 H 2.160132 1.079176 2.244514 3.436551 2.611307 7 H 3.346989 2.182165 1.105798 3.698495 4.310317 8 H 2.182161 3.346980 3.698492 1.105794 2.456951 9 C 2.529844 2.910029 2.532888 1.554318 3.392555 10 H 3.473624 3.894279 3.280128 2.182942 4.296766 11 H 2.878651 3.377575 3.298755 2.201231 3.521224 12 C 2.909930 2.529762 1.554312 2.532925 3.941569 13 H 3.377075 2.878283 2.201206 3.298515 4.297959 14 H 3.894363 3.473607 2.182965 3.280440 4.949594 15 C 3.248962 3.248770 3.414962 3.415198 3.652705 16 H 4.328811 4.328644 4.394525 4.394723 4.656837 17 H 2.893789 2.893518 3.519591 3.519920 3.061240 18 O 2.931603 3.419365 3.527374 2.539793 3.338239 19 O 3.419675 2.931681 2.539668 3.527554 4.144872 20 C 2.482722 2.873200 2.567190 1.595410 3.258250 21 H 3.457221 3.914110 3.396236 2.240637 4.183015 22 C 2.873295 2.482744 1.595368 2.567189 3.832747 23 H 3.914145 3.457260 2.240624 3.396116 4.904794 6 7 8 9 10 6 H 0.000000 7 H 2.456947 0.000000 8 H 4.310308 4.803034 0.000000 9 C 3.941694 3.502947 2.205229 0.000000 10 H 4.949532 4.190435 2.541344 1.105408 0.000000 11 H 4.298559 4.190178 2.525429 1.103098 1.763026 12 C 3.392452 2.205233 3.502961 1.542284 2.187948 13 H 3.520840 2.525559 4.189880 2.192310 2.913575 14 H 4.296660 2.541227 4.190752 2.187960 2.311651 15 C 3.652371 3.966228 3.966639 4.598245 5.018604 16 H 4.656534 4.838666 4.839035 5.569717 5.868962 17 H 3.060740 4.044194 4.044759 4.794105 5.410048 18 O 4.144444 4.372356 2.832068 3.833698 4.075581 19 O 3.338281 2.831782 4.372619 4.273235 4.685088 20 C 3.832613 3.533443 2.234624 2.513158 2.702598 21 H 4.904714 4.309643 2.551261 2.807105 2.537354 22 C 3.258273 2.234567 3.533460 2.953135 3.302783 23 H 4.183103 2.551308 4.309517 3.428089 3.498742 11 12 13 14 15 11 H 0.000000 12 C 2.192311 0.000000 13 H 2.327326 1.103101 0.000000 14 H 2.913341 1.105403 1.763032 0.000000 15 C 5.481405 4.598233 5.481178 5.018916 0.000000 16 H 6.491955 5.569741 6.491795 5.869345 1.098798 17 H 5.524334 4.793991 5.523911 5.410186 1.098869 18 O 4.702732 4.273352 5.243336 4.685674 1.441207 19 O 5.243458 3.833669 4.702635 4.075746 1.441198 20 C 3.498422 2.953381 3.983665 3.303471 2.365334 21 H 3.795498 3.428561 4.500380 3.499778 3.134364 22 C 3.983580 2.513192 3.498445 2.702914 2.365301 23 H 4.499987 2.807081 3.795622 2.537611 3.134402 16 17 18 19 20 16 H 0.000000 17 H 1.862325 0.000000 18 O 2.058201 2.083767 0.000000 19 O 2.058192 2.083770 2.310800 0.000000 20 C 3.177682 2.938861 1.451342 2.389743 0.000000 21 H 3.698892 3.876849 2.018198 3.142735 1.103817 22 C 3.177677 2.938800 2.389720 1.451338 1.559819 23 H 3.698987 3.876835 3.142801 2.018200 2.266290 21 22 23 21 H 0.000000 22 C 2.266301 0.000000 23 H 2.511626 1.103818 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265312 1.1437442 1.0415037 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4955701377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.110048241014 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 -0.001071992 0.000061888 -0.001398584 2 6 -0.001075136 -0.000059245 -0.001396170 3 6 0.014819631 -0.001826833 -0.008200627 4 6 0.014834996 0.001832474 -0.008208257 5 1 -0.002707127 -0.000294782 0.000028885 6 1 -0.002707283 0.000295351 0.000029400 7 1 0.001075635 -0.000066506 -0.000530826 8 1 0.001077055 0.000066883 -0.000531464 9 6 0.005369668 -0.000055372 0.001242430 10 1 -0.000984351 -0.000213820 0.000354831 11 1 0.001419016 -0.000040697 0.001659689 12 6 0.005372000 0.000052099 0.001239089 13 1 0.001418749 0.000040095 0.001657209 14 1 -0.000982270 0.000213043 0.000354803 15 6 -0.005417183 -0.000002558 -0.001003714 16 1 -0.000491970 -0.000000382 -0.000224200 17 1 -0.000304067 -0.000000064 -0.000061705 18 8 -0.006376496 0.000905922 -0.000923215 19 8 -0.006372067 -0.000910137 -0.000925050 20 6 -0.008241254 -0.000748217 0.008403429 21 1 -0.000209821 0.001136028 0.000016019 22 6 -0.008235788 0.000750156 0.008401864 23 1 -0.000209942 -0.001135325 0.000016163 ------------------------------------------------------------------- Cartesian Forces: Max 0.014834996 RMS 0.003944641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005908 at pt 28 Maximum DWI gradient std dev = 0.006058493 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25721 NET REACTION COORDINATE UP TO THIS POINT = 3.86692 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627616 -0.670560 1.468165 2 6 0 -0.627453 0.670229 1.468286 3 6 0 -0.800764 1.295980 0.101574 4 6 0 -0.800951 -1.296009 0.101324 5 1 0 -0.461700 -1.309943 2.321153 6 1 0 -0.461377 1.309420 2.321386 7 1 0 -0.800765 2.401745 0.148816 8 1 0 -0.801166 -2.401781 0.148347 9 6 0 -2.100947 -0.771155 -0.575138 10 1 0 -2.163241 -1.158930 -1.607552 11 1 0 -2.987584 -1.163123 -0.048013 12 6 0 -2.100960 0.771485 -0.574759 13 1 0 -2.987421 1.163173 -0.047122 14 1 0 -2.163609 1.159785 -1.606949 15 6 0 2.329794 0.000023 0.314137 16 1 0 3.373516 -0.000006 -0.029699 17 1 0 2.183615 0.000071 1.403273 18 8 0 1.687246 -1.154903 -0.258274 19 8 0 1.687279 1.154904 -0.258384 20 6 0 0.389201 -0.780057 -0.783477 21 1 0 0.375837 -1.242319 -1.787623 22 6 0 0.389194 0.780027 -0.783450 23 1 0 0.375690 1.242313 -1.787583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340789 0.000000 3 C 2.401006 1.513110 0.000000 4 C 1.513105 2.400995 2.591990 0.000000 5 H 1.078855 2.162392 3.439816 2.245646 0.000000 6 H 2.162392 1.078854 2.245647 3.439803 2.619362 7 H 3.348092 2.183846 1.106774 3.698060 4.314005 8 H 2.183842 3.348083 3.698057 1.106771 2.455286 9 C 2.521093 2.902474 2.534061 1.556619 3.371339 10 H 3.472274 3.894258 3.286950 2.189722 4.284014 11 H 2.847958 3.351203 3.294199 2.195752 3.466207 12 C 2.902374 2.521013 1.556610 2.534096 3.925025 13 H 3.350724 2.847614 2.195728 3.293974 4.254914 14 H 3.894325 3.472249 2.189737 3.287242 4.942271 15 C 3.244647 3.244463 3.394860 3.395078 3.679207 16 H 4.324615 4.324456 4.372805 4.372981 4.685224 17 H 2.890844 2.890579 3.504329 3.504644 3.091332 18 O 2.928100 3.416130 3.510913 2.518005 3.360871 19 O 3.416435 2.928188 2.517902 3.511076 4.165044 20 C 2.473014 2.864847 2.551325 1.570204 3.262443 21 H 3.454560 3.907093 3.375858 2.226170 4.193815 22 C 2.864939 2.473043 1.570183 2.551313 3.838041 23 H 3.907122 3.454599 2.226171 3.375727 4.908864 6 7 8 9 10 6 H 0.000000 7 H 2.455284 0.000000 8 H 4.313996 4.803527 0.000000 9 C 3.925154 3.504551 2.207217 0.000000 10 H 4.942231 4.197569 2.546196 1.104594 0.000000 11 H 4.255495 4.186789 2.520567 1.103461 1.764008 12 C 3.371241 2.207220 3.504564 1.542640 2.190215 13 H 3.465851 2.520698 4.186504 2.192319 2.916569 14 H 4.283901 2.546080 4.197865 2.190226 2.318716 15 C 3.678885 3.949177 3.949564 4.584429 5.022293 16 H 4.684933 4.819221 4.819563 5.555350 5.872683 17 H 3.090843 4.030909 4.031457 4.781880 5.413272 18 O 4.164626 4.359549 2.812870 3.820742 4.080052 19 O 3.360924 2.812612 4.359793 4.261537 4.690479 20 C 3.837912 3.522649 2.217038 2.498864 2.708801 21 H 4.908793 4.291083 2.545127 2.797602 2.546821 22 C 3.262474 2.217001 3.522656 2.941150 3.309626 23 H 4.193901 2.545186 4.290948 3.414353 3.499222 11 12 13 14 15 11 H 0.000000 12 C 2.192321 0.000000 13 H 2.326296 1.103464 0.000000 14 H 2.916354 1.104590 1.764012 0.000000 15 C 5.455142 4.584416 5.454924 5.022578 0.000000 16 H 6.466589 5.555374 6.466437 5.873039 1.098899 17 H 5.495503 4.781765 5.495095 5.413385 1.098901 18 O 4.679564 4.261648 5.222124 4.691033 1.440270 19 O 5.222246 3.820715 4.679479 4.080195 1.440262 20 C 3.477114 2.941385 3.964837 3.310277 2.362030 21 H 3.787496 3.414816 4.486340 3.500219 3.127100 22 C 3.964761 2.498899 3.477141 2.709090 2.361997 23 H 4.485960 2.797574 3.787609 2.547053 3.127145 16 17 18 19 20 16 H 0.000000 17 H 1.862598 0.000000 18 O 2.056584 2.083527 0.000000 19 O 2.056576 2.083529 2.309807 0.000000 20 C 3.175342 2.934348 1.449576 2.388473 0.000000 21 H 3.690490 3.872132 2.016518 3.131315 1.105520 22 C 3.175337 2.934287 2.388452 1.449570 1.560084 23 H 3.690592 3.872121 3.131391 2.016521 2.257962 21 22 23 21 H 0.000000 22 C 2.257969 0.000000 23 H 2.484632 1.105519 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313910 1.1516280 1.0471782 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0639678955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000580 0.000000 0.000476 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112170891105 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 -0.001927965 -0.000131964 -0.000936087 2 6 -0.001931383 0.000134501 -0.000933296 3 6 0.007442629 0.000591698 -0.002935345 4 6 0.007450836 -0.000588179 -0.002940227 5 1 -0.001868216 -0.000003268 -0.000070438 6 1 -0.001868607 0.000003610 -0.000069960 7 1 0.000765317 0.000076747 -0.000276845 8 1 0.000766386 -0.000076525 -0.000277307 9 6 0.004393772 -0.000229613 0.001889394 10 1 -0.000551027 -0.000162426 0.000394620 11 1 0.000954390 0.000121721 0.001075841 12 6 0.004395459 0.000226073 0.001885305 13 1 0.000953839 -0.000121957 0.001073751 14 1 -0.000549399 0.000161514 0.000394112 15 6 -0.004067171 -0.000002373 -0.000470452 16 1 -0.000357982 -0.000000334 -0.000097316 17 1 -0.000313252 -0.000000096 -0.000035001 18 8 -0.004482521 0.000126911 -0.000435431 19 8 -0.004478194 -0.000130792 -0.000437439 20 6 -0.002229033 0.000416596 0.001719320 21 1 -0.000134530 0.000566062 -0.000119175 22 6 -0.002228623 -0.000412545 0.001720873 23 1 -0.000134726 -0.000565360 -0.000118898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007450836 RMS 0.001984983 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 = 0.000003539 at pt 33 Maximum DWI gradient std dev = 0.012535538 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25524 NET REACTION COORDINATE UP TO THIS POINT = 4.12216 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633496 -0.670657 1.466270 2 6 0 -0.633342 0.670332 1.466397 3 6 0 -0.787372 1.298472 0.097449 4 6 0 -0.787544 -1.298494 0.097189 5 1 0 -0.504409 -1.311120 2.324650 6 1 0 -0.504100 1.310604 2.324897 7 1 0 -0.782379 2.404611 0.143870 8 1 0 -0.782752 -2.404642 0.143390 9 6 0 -2.091522 -0.771763 -0.569569 10 1 0 -2.173798 -1.162908 -1.598404 11 1 0 -2.968745 -1.159650 -0.022848 12 6 0 -2.091532 0.772084 -0.569203 13 1 0 -2.968590 1.159696 -0.022018 14 1 0 -2.174123 1.163732 -1.597816 15 6 0 2.321334 0.000018 0.313787 16 1 0 3.365185 -0.000015 -0.029807 17 1 0 2.173857 0.000067 1.402789 18 8 0 1.680966 -1.155254 -0.258856 19 8 0 1.681007 1.155249 -0.258970 20 6 0 0.387135 -0.779253 -0.784336 21 1 0 0.373765 -1.233331 -1.793139 22 6 0 0.387127 0.779235 -0.784303 23 1 0 0.373611 1.233348 -1.793087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340989 0.000000 3 C 2.403085 1.514036 0.000000 4 C 1.514032 2.403078 2.596966 0.000000 5 H 1.078737 2.163186 3.442450 2.245420 0.000000 6 H 2.163186 1.078737 2.245421 3.442443 2.621723 7 H 3.350848 2.186096 1.107124 3.703403 4.317375 8 H 2.186092 3.350842 3.703402 1.107123 2.455843 9 C 2.506133 2.889825 2.536059 1.556397 3.344599 10 H 3.465121 3.889316 3.294918 2.194338 4.266050 11 H 2.812468 3.319758 3.288651 2.188909 3.406853 12 C 2.889726 2.506060 1.556387 2.536091 3.902958 13 H 3.319316 2.812159 2.188891 3.288445 4.205232 14 H 3.889362 3.465090 2.194346 3.295178 4.929359 15 C 3.241765 3.241595 3.375920 3.376117 3.707758 16 H 4.321742 4.321598 4.352700 4.352854 4.715530 17 H 2.887062 2.886809 3.486925 3.487226 3.121241 18 O 2.927051 3.415448 3.498631 2.498164 3.387427 19 O 3.415744 2.927157 2.498088 3.498778 4.187375 20 C 2.473602 2.865043 2.544396 1.557744 3.277732 21 H 3.457589 3.906759 3.366390 2.219509 4.211107 22 C 2.865124 2.473635 1.557736 2.544374 3.850975 23 H 3.906777 3.457626 2.219515 3.366251 4.919451 6 7 8 9 10 6 H 0.000000 7 H 2.455844 0.000000 8 H 4.317369 4.809254 0.000000 9 C 3.903088 3.508876 2.210765 0.000000 10 H 4.929344 4.206990 2.551618 1.103750 0.000000 11 H 4.205774 4.184729 2.521151 1.104029 1.764745 12 C 3.344511 2.210769 3.508886 1.543848 2.193221 13 H 3.406537 2.521280 4.184466 2.190798 2.917392 14 H 4.265937 2.551510 4.207257 2.193230 2.326641 15 C 3.707462 3.929882 3.930239 4.566099 5.021462 16 H 4.715265 4.797362 4.797668 5.537382 5.873087 17 H 3.120776 4.013233 4.013758 4.762287 5.409415 18 O 4.186973 4.347746 2.791537 3.804638 4.080888 19 O 3.387506 2.791318 4.347968 4.247567 4.693342 20 C 3.850861 3.516578 2.207080 2.487955 2.714456 21 H 4.919397 4.280572 2.541583 2.790664 2.555965 22 C 3.277768 2.207056 3.516576 2.931793 3.315572 23 H 4.211191 2.541647 4.280431 3.405048 3.502747 11 12 13 14 15 11 H 0.000000 12 C 2.190800 0.000000 13 H 2.319347 1.104032 0.000000 14 H 2.917200 1.103746 1.764747 0.000000 15 C 5.426148 4.566086 5.425948 5.021712 0.000000 16 H 6.439214 5.537404 6.439076 5.873406 1.098946 17 H 5.461111 4.762174 5.460730 5.409498 1.098942 18 O 4.655698 4.247668 5.199371 4.693849 1.439669 19 O 5.199491 3.804617 4.655633 4.081006 1.439662 20 C 3.462152 2.932016 3.949879 3.316170 2.356749 21 H 3.783084 3.405495 4.476023 3.503683 3.123029 22 C 3.949806 2.487985 3.462177 2.714709 2.356722 23 H 4.475660 2.790625 3.783176 2.556154 3.123083 16 17 18 19 20 16 H 0.000000 17 H 1.863222 0.000000 18 O 2.055149 2.082972 0.000000 19 O 2.055141 2.082975 2.310503 0.000000 20 C 3.169434 2.929715 1.446204 2.385878 0.000000 21 H 3.684970 3.869826 2.017150 3.125359 1.106367 22 C 3.169436 2.929655 2.385867 1.446198 1.558488 23 H 3.685086 3.869818 3.125454 2.017152 2.251294 21 22 23 21 H 0.000000 22 C 2.251299 0.000000 23 H 2.466679 1.106366 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322344 1.1593983 1.0526357 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5242645535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.113280472372 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 -0.002081809 -0.000167729 -0.000247389 2 6 -0.002085076 0.000169529 -0.000245271 3 6 0.003195448 0.000958092 -0.000588355 4 6 0.003199080 -0.000956509 -0.000591003 5 1 -0.000986404 0.000160163 -0.000141429 6 1 -0.000986974 -0.000160051 -0.000141208 7 1 0.000420811 0.000071545 -0.000070855 8 1 0.000421494 -0.000071422 -0.000071105 9 6 0.002519723 -0.000250789 0.001960401 10 1 -0.000177219 -0.000044583 0.000315971 11 1 0.000451423 0.000117278 0.000481310 12 6 0.002521362 0.000247418 0.001955790 13 1 0.000450834 -0.000117096 0.000479892 14 1 -0.000176099 0.000043749 0.000315042 15 6 -0.002369783 -0.000001795 0.000123467 16 1 -0.000180080 -0.000000241 0.000068693 17 1 -0.000284640 -0.000000107 -0.000000530 18 8 -0.001956527 -0.000289978 -0.000239166 19 8 -0.001952497 0.000287315 -0.000240507 20 6 0.000045517 0.000204209 -0.001412249 21 1 -0.000016641 0.000113784 -0.000151252 22 6 0.000044861 -0.000199739 -0.001409333 23 1 -0.000016803 -0.000113044 -0.000150913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199080 RMS 0.001033612 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 = 0.000000570 at pt 24 Maximum DWI gradient std dev = 0.022147233 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25319 NET REACTION COORDINATE UP TO THIS POINT = 4.37535 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642754 -0.670763 1.465312 2 6 0 -0.642616 0.670445 1.465447 3 6 0 -0.776037 1.301488 0.095482 4 6 0 -0.776193 -1.301504 0.095213 5 1 0 -0.544419 -1.310149 2.328372 6 1 0 -0.544145 1.309639 2.328633 7 1 0 -0.764423 2.407614 0.141577 8 1 0 -0.764761 -2.407641 0.141084 9 6 0 -2.083010 -0.772564 -0.560870 10 1 0 -2.180059 -1.164610 -1.587454 11 1 0 -2.954252 -1.156659 -0.001450 12 6 0 -2.083011 0.772870 -0.560529 13 1 0 -2.954109 1.156713 -0.000708 14 1 0 -2.180322 1.165381 -1.586907 15 6 0 2.312314 0.000010 0.315929 16 1 0 3.358409 -0.000028 -0.020737 17 1 0 2.156715 0.000060 1.403905 18 8 0 1.677140 -1.156015 -0.260481 19 8 0 1.677197 1.156002 -0.260596 20 6 0 0.388263 -0.778969 -0.791610 21 1 0 0.374228 -1.231784 -1.800989 22 6 0 0.388256 0.778973 -0.791564 23 1 0 0.374071 1.231844 -1.800915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341208 0.000000 3 C 2.404989 1.514206 0.000000 4 C 1.514204 2.404988 2.602992 0.000000 5 H 1.078590 2.162646 3.443848 2.245171 0.000000 6 H 2.162646 1.078590 2.245173 3.443847 2.619788 7 H 3.353131 2.187516 1.107148 3.709427 4.318824 8 H 2.187512 3.353129 3.709426 1.107147 2.457085 9 C 2.487994 2.874538 2.537847 1.554989 3.317224 10 H 3.453488 3.879609 3.299272 2.195666 4.246198 11 H 2.780380 3.291467 3.285803 2.185009 3.355432 12 C 2.874448 2.487932 1.554982 2.537872 3.879688 13 H 3.291087 2.780120 2.184997 3.285628 4.161326 14 H 3.879638 3.453457 2.195673 3.299489 4.912621 15 C 3.240902 3.240754 3.358623 3.358799 3.731939 16 H 4.320594 4.320473 4.336023 4.336153 4.739916 17 H 2.879375 2.879142 3.465071 3.465356 3.141244 18 O 2.931849 3.419949 3.490574 2.483250 3.414856 19 O 3.420235 2.931983 2.483206 3.490711 4.209541 20 C 2.483627 2.873643 2.543782 1.554174 3.299445 21 H 3.466658 3.914339 3.367072 2.218989 4.231037 22 C 2.873709 2.483661 1.554172 2.543757 3.868890 23 H 3.914344 3.466690 2.218990 3.366936 4.935216 6 7 8 9 10 6 H 0.000000 7 H 2.457089 0.000000 8 H 4.318821 4.815255 0.000000 9 C 3.879807 3.513635 2.214497 0.000000 10 H 4.912623 4.213593 2.556569 1.103175 0.000000 11 H 4.161794 4.185672 2.525697 1.104330 1.764894 12 C 3.317150 2.214502 3.513644 1.545433 2.194954 13 H 3.355167 2.525812 4.185448 2.189682 2.916412 14 H 4.246098 2.556477 4.213817 2.194961 2.329991 15 C 3.731684 3.910661 3.910978 4.548023 5.016037 16 H 4.739694 4.777115 4.777376 5.522463 5.872435 17 H 3.140822 3.990343 3.990835 4.736301 5.395582 18 O 4.209165 4.338471 2.773212 3.791569 4.079083 19 O 3.414978 2.773046 4.338671 4.236589 4.692997 20 C 3.868797 3.514802 2.202716 2.482030 2.716315 21 H 4.935182 4.279638 2.539997 2.790483 2.564077 22 C 3.299486 2.202701 3.514796 2.927053 3.317710 23 H 4.231115 2.540054 4.279504 3.404792 3.508866 11 12 13 14 15 11 H 0.000000 12 C 2.189683 0.000000 13 H 2.313372 1.104332 0.000000 14 H 2.916250 1.103172 1.764894 0.000000 15 C 5.401420 4.548007 5.401244 5.016239 0.000000 16 H 6.417777 5.522481 6.417659 5.872701 1.098935 17 H 5.425404 4.736191 5.425063 5.395630 1.099047 18 O 4.638631 4.236668 5.183114 4.693432 1.439475 19 O 5.183231 3.791558 4.638593 4.079172 1.439470 20 C 3.455346 2.927251 3.942569 3.318226 2.352748 21 H 3.784543 3.405202 4.474792 3.509695 3.123273 22 C 3.942501 2.482051 3.455365 2.716519 2.352727 23 H 4.474456 2.790424 3.784597 2.564204 3.123336 16 17 18 19 20 16 H 0.000000 17 H 1.863780 0.000000 18 O 2.054373 2.082470 0.000000 19 O 2.054364 2.082476 2.312017 0.000000 20 C 3.165875 2.924824 1.444114 2.384835 0.000000 21 H 3.686714 3.868597 2.019031 3.126030 1.106383 22 C 3.165885 2.924762 2.384837 1.444108 1.557942 23 H 3.686844 3.868589 3.126147 2.019027 2.249948 21 22 23 21 H 0.000000 22 C 2.249951 0.000000 23 H 2.463628 1.106383 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299652 1.1649233 1.0565779 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7803360470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000579 0.000000 0.000714 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113821300705 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-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 -0.001123546 -0.000106363 0.000068621 2 6 -0.001126051 0.000107122 0.000069550 3 6 0.001180348 0.000245287 -0.000120438 4 6 0.001182072 -0.000244696 -0.000121547 5 1 -0.000394893 0.000115786 -0.000148349 6 1 -0.000395408 -0.000115883 -0.000148438 7 1 0.000162720 0.000002477 -0.000011205 8 1 0.000163129 -0.000002367 -0.000011322 9 6 0.000755247 -0.000109421 0.001072258 10 1 -0.000053674 0.000008152 0.000153880 11 1 0.000149400 0.000027675 0.000168929 12 6 0.000756881 0.000106971 0.001068085 13 1 0.000148914 -0.000027340 0.000168010 14 1 -0.000052896 -0.000008739 0.000152918 15 6 -0.001094556 -0.000001129 0.000535282 16 1 -0.000065514 -0.000000158 0.000173671 17 1 -0.000228137 -0.000000096 0.000009915 18 8 -0.000220002 -0.000045106 -0.000503056 19 8 -0.000216835 0.000044040 -0.000502719 20 6 0.000224843 0.000020027 -0.000965494 21 1 0.000011330 -0.000005493 -0.000072653 22 6 0.000225262 -0.000016761 -0.000963486 23 1 0.000011365 0.000006012 -0.000072412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182072 RMS 0.000445616 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032224162 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25506 NET REACTION COORDINATE UP TO THIS POINT = 4.63041 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650885 -0.670809 1.465481 2 6 0 -0.650777 0.670496 1.465619 3 6 0 -0.768206 1.302386 0.094438 4 6 0 -0.768343 -1.302396 0.094164 5 1 0 -0.574133 -1.309784 2.330765 6 1 0 -0.573922 1.309280 2.331036 7 1 0 -0.752007 2.408462 0.140271 8 1 0 -0.752291 -2.408484 0.139767 9 6 0 -2.079124 -0.773059 -0.552359 10 1 0 -2.186283 -1.165008 -1.577614 11 1 0 -2.945578 -1.155846 0.015600 12 6 0 -2.079104 0.773340 -0.552078 13 1 0 -2.945453 1.155942 0.016168 14 1 0 -2.186423 1.165671 -1.577167 15 6 0 2.300843 -0.000004 0.326121 16 1 0 3.354843 -0.000048 0.014943 17 1 0 2.118051 0.000038 1.410205 18 8 0 1.679425 -1.154949 -0.267859 19 8 0 1.679505 1.154930 -0.267953 20 6 0 0.390350 -0.778964 -0.798104 21 1 0 0.374317 -1.232656 -1.806937 22 6 0 0.390353 0.779005 -0.798036 23 1 0 0.374183 1.232785 -1.806828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341304 0.000000 3 C 2.405622 1.514336 0.000000 4 C 1.514334 2.405621 2.604782 0.000000 5 H 1.078377 2.162373 3.444162 2.245029 0.000000 6 H 2.162374 1.078377 2.245031 3.444161 2.619064 7 H 3.353850 2.187995 1.107144 3.711180 4.319173 8 H 2.187993 3.353849 3.711180 1.107144 2.457509 9 C 2.474267 2.862911 2.538567 1.554457 3.296282 10 H 3.444141 3.871449 3.300717 2.196422 4.230297 11 H 2.757360 3.271726 3.284824 2.183575 3.317746 12 C 2.862851 2.474227 1.554454 2.538582 3.862011 13 H 3.271477 2.757191 2.183569 3.284709 4.130414 14 H 3.871465 3.444119 2.196427 3.300856 4.898907 15 C 3.234319 3.234206 3.341999 3.342145 3.741605 16 H 4.312753 4.312665 4.324602 4.324703 4.745027 17 H 2.849579 2.849385 3.428970 3.429223 3.132238 18 O 2.944351 3.430311 3.487212 2.478784 3.443158 19 O 3.430573 2.944514 2.478782 3.487340 4.231670 20 C 2.493930 2.882590 2.543796 1.553285 3.316899 21 H 3.474972 3.922044 3.368534 2.219171 4.245713 22 C 2.882646 2.493965 1.553286 2.543782 3.883641 23 H 3.922045 3.475000 2.219169 3.368424 4.948094 6 7 8 9 10 6 H 0.000000 7 H 2.457512 0.000000 8 H 4.319171 4.816945 0.000000 9 C 3.862089 3.516113 2.216786 0.000000 10 H 4.898913 4.216392 2.559680 1.102839 0.000000 11 H 4.130720 4.187074 2.528839 1.104466 1.764920 12 C 3.296233 2.216790 3.516117 1.546399 2.195541 13 H 3.317572 2.528915 4.186927 2.189701 2.916039 14 H 4.230228 2.559623 4.216536 2.195545 2.330679 15 C 3.741414 3.892960 3.893216 4.533592 5.011561 16 H 4.744873 4.762651 4.762845 5.517914 5.881960 17 H 3.131894 3.956067 3.956495 4.697405 5.367652 18 O 4.231341 4.333165 2.765999 3.788597 4.081576 19 O 3.443327 2.765906 4.333334 4.233831 4.694853 20 C 3.883568 3.513575 2.200129 2.481679 2.719505 21 H 4.948071 4.279948 2.538006 2.793666 2.571739 22 C 3.316943 2.200122 3.513573 2.927043 3.320539 23 H 4.245783 2.538053 4.279838 3.408199 3.515386 11 12 13 14 15 11 H 0.000000 12 C 2.189702 0.000000 13 H 2.311788 1.104467 0.000000 14 H 2.915933 1.102837 1.764919 0.000000 15 C 5.381202 4.533567 5.381069 5.011672 0.000000 16 H 6.405558 5.517919 6.405470 5.882121 1.098975 17 H 5.377856 4.697304 5.377595 5.367643 1.099387 18 O 4.633681 4.233865 5.177874 4.695140 1.439746 19 O 5.177981 3.788599 4.633677 4.081612 1.439742 20 C 3.454356 2.927180 3.941381 3.320889 2.349605 21 H 3.788040 3.408514 4.477721 3.515986 3.127437 22 C 3.941331 2.481683 3.454361 2.719619 2.349586 23 H 4.477457 2.793583 3.788034 2.571761 3.127500 16 17 18 19 20 16 H 0.000000 17 H 1.864513 0.000000 18 O 2.054458 2.083815 0.000000 19 O 2.054449 2.083822 2.309879 0.000000 20 C 3.171115 2.910056 1.443689 2.383889 0.000000 21 H 3.704335 3.861366 2.019432 3.126108 1.106271 22 C 3.171129 2.909993 2.383898 1.443683 1.557969 23 H 3.704465 3.861352 3.126236 2.019421 2.250537 21 22 23 21 H 0.000000 22 C 2.250537 0.000000 23 H 2.465440 1.106272 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281861 1.1668999 1.0586631 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8801881370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000820 0.000000 0.001004 Rot= 1.000000 0.000000 0.000157 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.114008516538 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=5.91D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103882 -0.000051472 0.000076865 2 6 -0.000104947 0.000052037 0.000076916 3 6 0.000132248 -0.000001974 0.000036663 4 6 0.000132706 0.000002180 0.000036571 5 1 -0.000051501 0.000052602 -0.000091074 6 1 -0.000051733 -0.000052777 -0.000091368 7 1 0.000015912 -0.000010090 0.000003714 8 1 0.000016070 0.000010208 0.000003714 9 6 0.000028920 -0.000021442 0.000180898 10 1 -0.000010084 0.000005505 0.000042190 11 1 0.000027062 0.000005241 0.000016170 12 6 0.000029986 0.000020098 0.000178344 13 1 0.000026550 -0.000004897 0.000015850 14 1 -0.000009708 -0.000005734 0.000041326 15 6 -0.000457973 -0.000000608 0.000507468 16 1 -0.000188890 -0.000000075 0.000187618 17 1 -0.000121432 -0.000000094 -0.000160065 18 8 0.000303179 0.000196962 -0.000396209 19 8 0.000303812 -0.000197177 -0.000393899 20 6 0.000048852 -0.000006149 -0.000128531 21 1 -0.000007372 -0.000000372 -0.000007750 22 6 0.000049454 0.000007459 -0.000127761 23 1 -0.000007230 0.000000569 -0.000007650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507468 RMS 0.000140829 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 = 0.000000236 at pt 15 Maximum DWI gradient std dev = 0.088149677 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24029 NET REACTION COORDINATE UP TO THIS POINT = 4.87070 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649322 -0.670814 1.465535 2 6 0 -0.649252 0.670541 1.465661 3 6 0 -0.765431 1.302377 0.094339 4 6 0 -0.765537 -1.302374 0.094089 5 1 0 -0.575907 -1.309791 2.330871 6 1 0 -0.575771 1.309345 2.331119 7 1 0 -0.748635 2.408436 0.140196 8 1 0 -0.748843 -2.408443 0.139731 9 6 0 -2.078439 -0.773155 -0.548349 10 1 0 -2.189113 -1.165141 -1.573121 11 1 0 -2.942961 -1.155816 0.022604 12 6 0 -2.078399 0.773396 -0.548157 13 1 0 -2.942866 1.155962 0.022942 14 1 0 -2.189113 1.165644 -1.572824 15 6 0 2.285075 -0.000038 0.342935 16 1 0 3.349282 -0.000067 0.068978 17 1 0 2.063898 -0.000046 1.420176 18 8 0 1.683261 -1.152343 -0.277065 19 8 0 1.683339 1.152315 -0.277041 20 6 0 0.390640 -0.779278 -0.801641 21 1 0 0.372241 -1.233456 -1.810049 22 6 0 0.390663 0.779357 -0.801544 23 1 0 0.372195 1.233661 -1.809895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341355 0.000000 3 C 2.405648 1.514345 0.000000 4 C 1.514344 2.405645 2.604751 0.000000 5 H 1.078187 2.162332 3.444041 2.244818 0.000000 6 H 2.162331 1.078187 2.244818 3.444037 2.619136 7 H 3.353829 2.187924 1.107136 3.711135 4.319039 8 H 2.187925 3.353827 3.711135 1.107136 2.457242 9 C 2.471553 2.860607 2.538675 1.554513 3.291730 10 H 3.442200 3.869767 3.300899 2.196586 4.226643 11 H 2.752827 3.267889 3.284737 2.183521 3.309796 12 C 2.860587 2.471539 1.554512 2.538682 3.858232 13 H 3.267802 2.752769 2.183520 3.284698 4.124193 14 H 3.869775 3.442193 2.196588 3.300951 4.895819 15 C 3.212609 3.212548 3.326210 3.326295 3.721903 16 H 4.288252 4.288206 4.316001 4.316060 4.715787 17 H 2.795273 2.795163 3.385152 3.385302 3.084374 18 O 2.951181 3.435203 3.487074 2.481306 3.453977 19 O 3.435357 2.951287 2.481313 3.487152 4.238792 20 C 2.496672 2.885136 2.544125 1.553289 3.320886 21 H 3.477011 3.924147 3.369190 2.219241 4.248767 22 C 2.885171 2.496695 1.553290 2.544123 3.887264 23 H 3.924151 3.477028 2.219239 3.369134 4.951160 6 7 8 9 10 6 H 0.000000 7 H 2.457240 0.000000 8 H 4.319037 4.816879 0.000000 9 C 3.858258 3.516389 2.217081 0.000000 10 H 4.895819 4.216738 2.560086 1.102751 0.000000 11 H 4.124300 4.187218 2.529218 1.104452 1.764854 12 C 3.291712 2.217083 3.516391 1.546551 2.195617 13 H 3.309735 2.529247 4.187166 2.189771 2.916004 14 H 4.226618 2.560068 4.216790 2.195618 2.330784 15 C 3.721801 3.878820 3.878965 4.520216 5.004707 16 H 4.715706 4.753828 4.753936 5.517147 5.893022 17 H 3.084181 3.917841 3.918090 4.650994 5.329669 18 O 4.238604 4.332133 2.768870 3.790484 4.083529 19 O 3.454089 2.768830 4.332229 4.234621 4.695350 20 C 3.887221 3.513762 2.199723 2.482045 2.720147 21 H 4.951145 4.280560 2.537532 2.794566 2.573196 22 C 3.320913 2.199721 3.513765 2.927604 3.321392 23 H 4.248808 2.537560 4.280501 3.409460 3.517188 11 12 13 14 15 11 H 0.000000 12 C 2.189771 0.000000 13 H 2.311779 1.104452 0.000000 14 H 2.915966 1.102750 1.764853 0.000000 15 C 5.363841 4.520193 5.363776 5.004728 0.000000 16 H 6.397673 5.517139 6.397628 5.893065 1.098903 17 H 5.325190 4.650932 5.325064 5.329633 1.099713 18 O 4.635919 4.234625 5.178738 4.695459 1.440273 19 O 5.178794 3.790482 4.635922 4.083517 1.440269 20 C 3.454571 2.927662 3.941746 3.321532 2.346519 21 H 3.788827 3.409613 4.478740 3.517455 3.132984 22 C 3.941721 2.482036 3.454565 2.720171 2.346505 23 H 4.478606 2.794501 3.788794 2.573155 3.133017 16 17 18 19 20 16 H 0.000000 17 H 1.864926 0.000000 18 O 2.055021 2.086457 0.000000 19 O 2.055013 2.086458 2.304659 0.000000 20 C 3.180991 2.888505 1.444031 2.382714 0.000000 21 H 3.730249 3.849332 2.018760 3.124259 1.106120 22 C 3.180996 2.888465 2.382720 1.444027 1.558636 23 H 3.730320 3.849318 3.124336 2.018751 2.251409 21 22 23 21 H 0.000000 22 C 2.251408 0.000000 23 H 2.467117 1.106121 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267720 1.1685041 1.0611414 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9877809645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000698 -0.000001 0.000952 Rot= 1.000000 0.000001 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) = -0.114056285664 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016121 -0.000007718 -0.000003145 2 6 0.000015811 0.000008370 -0.000003278 3 6 0.000014072 0.000001478 -0.000009859 4 6 0.000014369 -0.000001299 -0.000009635 5 1 0.000001812 0.000000778 -0.000002456 6 1 0.000001754 -0.000000749 -0.000002531 7 1 0.000000580 -0.000000592 -0.000000590 8 1 0.000000645 0.000000637 -0.000000544 9 6 -0.000000834 -0.000001903 0.000022179 10 1 -0.000000959 0.000000819 0.000005211 11 1 0.000003698 0.000000780 0.000001623 12 6 -0.000000772 0.000001335 0.000021523 13 1 0.000003471 -0.000000688 0.000001616 14 1 -0.000000933 -0.000000870 0.000004909 15 6 -0.000049925 -0.000001110 0.000035490 16 1 -0.000384890 -0.000000168 0.000095131 17 1 0.000056335 -0.000000178 -0.000373308 18 8 0.000126586 0.000216253 0.000144875 19 8 0.000126059 -0.000215339 0.000146203 20 6 0.000032600 -0.000007629 -0.000036011 21 1 -0.000004147 0.000003721 -0.000000849 22 6 0.000032581 0.000007698 -0.000035675 23 1 -0.000004034 -0.000003628 -0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384890 RMS 0.000083240 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 = 0.000000808 at pt 23 Maximum DWI gradient std dev = 0.428135543 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25108 NET REACTION COORDINATE UP TO THIS POINT = 5.12178 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000330 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639641 -0.709773 1.445224 2 6 0 -0.639463 0.709437 1.445357 3 6 0 -1.040647 1.360582 0.299685 4 6 0 -1.040937 -1.360629 0.299438 5 1 0 -0.165871 -1.247131 2.261676 6 1 0 -0.165547 1.246534 2.261891 7 1 0 -0.875253 2.431094 0.184983 8 1 0 -0.875795 -2.431163 0.184579 9 6 0 -2.118125 -0.770999 -0.578553 10 1 0 -2.052259 -1.156981 -1.612284 11 1 0 -3.094038 -1.135986 -0.190230 12 6 0 -2.118175 0.771343 -0.578155 13 1 0 -3.093927 1.136051 -0.189154 14 1 0 -2.052842 1.157877 -1.611705 15 6 0 2.366967 0.000036 0.324513 16 1 0 3.412525 0.000016 -0.007784 17 1 0 2.199898 0.000075 1.409561 18 8 0 1.711430 -1.164656 -0.247250 19 8 0 1.711446 1.164672 -0.247360 20 6 0 0.597455 -0.692660 -0.971475 21 1 0 0.242846 -1.421190 -1.674959 22 6 0 0.597395 0.692619 -0.971462 23 1 0 0.242820 1.421075 -1.675047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419211 0.000000 3 C 2.399883 1.377499 0.000000 4 C 1.377489 2.399893 2.721211 0.000000 5 H 1.086189 2.172286 3.378581 2.151511 0.000000 6 H 2.172291 1.086184 2.151525 3.378583 2.493665 7 H 3.392457 2.146681 1.089269 3.797066 4.283132 8 H 2.146666 3.392460 3.797072 1.089269 2.494044 9 C 2.507057 2.911073 2.544778 1.509592 3.479209 10 H 3.397622 3.850803 3.319203 2.172309 4.309774 11 H 2.980005 3.479321 3.269447 2.122608 3.820780 12 C 2.910984 2.506995 1.509594 2.544782 3.993791 13 H 3.478761 2.979600 2.122577 3.269083 4.501070 14 H 3.850983 3.397700 2.172335 3.319531 4.934349 15 C 3.286261 3.286055 3.669269 3.669583 3.423930 16 H 4.362921 4.362740 4.666520 4.666804 4.417097 17 H 2.927138 2.926849 3.685639 3.686040 2.806865 18 O 2.932392 3.450195 3.774903 2.812969 3.134609 19 O 3.450507 2.932457 2.812766 3.775148 3.954286 20 C 2.714983 3.055637 2.918052 2.178469 3.367992 21 H 3.319704 3.880002 3.644835 2.355846 3.961621 22 C 3.055705 2.714979 2.178340 2.918071 3.846867 23 H 3.880122 3.319906 2.355953 3.644791 4.773274 6 7 8 9 10 6 H 0.000000 7 H 2.494076 0.000000 8 H 4.283121 4.862257 0.000000 9 C 3.993885 3.518680 2.209502 0.000000 10 H 4.934146 4.182080 2.497263 1.105405 0.000000 11 H 4.501706 4.217564 2.595875 1.111943 1.762947 12 C 3.479141 2.209527 3.518709 1.542341 2.189109 13 H 3.820371 2.596079 4.217203 2.177306 2.892813 14 H 4.309813 2.497175 4.182497 2.189115 2.314858 15 C 3.423568 4.054812 4.055344 4.639620 4.961797 16 H 4.416767 4.932781 4.933287 5.613228 5.811792 17 H 2.806325 4.106823 4.107479 4.815856 5.343329 18 O 3.953817 4.450525 2.912773 3.863964 4.003590 19 O 3.134669 2.912345 4.450889 4.303734 4.628020 20 C 3.846726 3.641991 2.555253 2.744977 2.765360 21 H 4.773083 4.421495 2.393592 2.683102 2.311113 22 C 3.368007 2.555063 3.642078 3.109759 3.294289 23 H 3.961908 2.393729 4.421453 3.403167 3.452203 11 12 13 14 15 11 H 0.000000 12 C 2.177314 0.000000 13 H 2.272037 1.111947 0.000000 14 H 2.892488 1.105397 1.762948 0.000000 15 C 5.601614 4.639636 5.601405 4.962283 0.000000 16 H 6.607507 5.613279 6.607373 5.812352 1.097093 17 H 5.645859 4.815768 5.645432 5.343627 1.097834 18 O 4.805892 4.303889 5.328047 4.628784 1.453667 19 O 5.328130 3.863952 4.805810 4.003917 1.453659 20 C 3.799211 3.110088 4.193150 3.295217 2.300127 21 H 3.663408 3.403615 4.458828 3.453370 3.244944 22 C 4.192946 2.745032 3.799275 2.765887 2.300133 23 H 4.458460 2.683211 3.663741 2.311569 3.244934 16 17 18 19 20 16 H 0.000000 17 H 1.865296 0.000000 18 O 2.075459 2.083320 0.000000 19 O 2.075449 2.083328 2.329328 0.000000 20 C 3.055015 2.952463 1.410044 2.283637 0.000000 21 H 3.853072 3.919733 2.064195 3.298713 1.073030 22 C 3.055050 2.952440 2.283644 1.410059 1.385279 23 H 3.853076 3.919719 3.298700 2.064193 2.255804 21 22 23 21 H 0.000000 22 C 2.255837 0.000000 23 H 2.842264 1.073035 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491090 1.0783946 0.9917570 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9771537673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= 0.005473 0.000000 -0.004295 Rot= 1.000000 -0.000001 -0.000503 0.000000 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710708557591E-02 A.U. after 18 cycles NFock= 17 Conv=0.61D-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=6.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538135 -0.002526646 -0.000928768 2 6 -0.000536942 0.002527609 -0.000930972 3 6 -0.008160704 0.003138020 0.007015680 4 6 -0.008161707 -0.003138978 0.007013325 5 1 0.000525978 0.000159652 -0.000255174 6 1 0.000527548 -0.000159594 -0.000255588 7 1 -0.000201917 0.000070834 0.000084066 8 1 -0.000201193 -0.000070683 0.000084009 9 6 0.000329557 0.000036855 0.000157796 10 1 0.000264532 -0.000024551 0.000065145 11 1 -0.000121064 0.000066888 -0.000234146 12 6 0.000331238 -0.000038328 0.000158581 13 1 -0.000121861 -0.000065708 -0.000235571 14 1 0.000267761 0.000024095 0.000063878 15 6 0.000644182 0.000000010 0.000359410 16 1 0.000044849 0.000000133 0.000032093 17 1 0.000015964 0.000000027 0.000019877 18 8 0.000230359 -0.000322963 0.000611706 19 8 0.000229164 0.000323642 0.000614952 20 6 0.007920907 0.002522567 -0.007688511 21 1 -0.000605457 -0.000105900 0.000970053 22 6 0.007926710 -0.002523512 -0.007695511 23 1 -0.000609769 0.000106532 0.000973670 ------------------------------------------------------------------- Cartesian Forces: Max 0.008161707 RMS 0.002768126 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 = 0.000019915 at pt 18 Maximum DWI gradient std dev = 0.031379415 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.25779 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640693 -0.714277 1.443273 2 6 0 -0.640511 0.713942 1.443404 3 6 0 -1.053913 1.365416 0.311735 4 6 0 -1.054201 -1.365462 0.311482 5 1 0 -0.155450 -1.244677 2.257565 6 1 0 -0.155102 1.244076 2.257768 7 1 0 -0.879946 2.433303 0.187201 8 1 0 -0.880479 -2.433372 0.186794 9 6 0 -2.117757 -0.770952 -0.578260 10 1 0 -2.047031 -1.157253 -1.611350 11 1 0 -3.096870 -1.134724 -0.195212 12 6 0 -2.117802 0.771294 -0.577866 13 1 0 -3.096763 1.134808 -0.194173 14 1 0 -2.047565 1.158131 -1.610784 15 6 0 2.367998 0.000035 0.325083 16 1 0 3.413537 0.000018 -0.007113 17 1 0 2.200225 0.000074 1.409986 18 8 0 1.711835 -1.165088 -0.246493 19 8 0 1.711849 1.165105 -0.246600 20 6 0 0.610652 -0.687580 -0.983907 21 1 0 0.230348 -1.427054 -1.660586 22 6 0 0.610600 0.687537 -0.983902 23 1 0 0.230264 1.426957 -1.660628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428220 0.000000 3 C 2.403384 1.369670 0.000000 4 C 1.369664 2.403396 2.730878 0.000000 5 H 1.086212 2.175852 3.377288 2.146994 0.000000 6 H 2.175856 1.086210 2.147004 3.377291 2.488753 7 H 3.397385 2.142797 1.089108 3.804790 4.282387 8 H 2.142783 3.397387 3.804796 1.089108 2.495347 9 C 2.504301 2.911064 2.547140 1.508719 3.480943 10 H 3.391863 3.848531 3.323912 2.174016 4.307462 11 H 2.982316 3.483724 3.268236 2.117186 3.831469 12 C 2.910975 2.504239 1.508718 2.547138 3.994325 13 H 3.483191 2.981939 2.117158 3.267888 4.508246 14 H 3.848697 3.391928 2.174026 3.324215 4.931299 15 C 3.288284 3.288074 3.684280 3.684591 3.413442 16 H 4.364702 4.364515 4.682316 4.682598 4.406325 17 H 2.929543 2.929250 3.695907 3.696308 2.795890 18 O 2.931370 3.452541 3.790044 2.828859 3.124644 19 O 3.452854 2.931425 2.828657 3.790284 3.945211 20 C 2.730893 3.069448 2.943510 2.215692 3.377042 21 H 3.301621 3.870015 3.652022 2.354339 3.941321 22 C 3.069527 2.730895 2.215581 2.943533 3.850635 23 H 3.870098 3.301766 2.354382 3.651941 4.758008 6 7 8 9 10 6 H 0.000000 7 H 2.495377 0.000000 8 H 4.282374 4.866675 0.000000 9 C 3.994422 3.519283 2.209028 0.000000 10 H 4.931110 4.181980 2.494523 1.105217 0.000000 11 H 4.508858 4.218033 2.597076 1.112528 1.762985 12 C 3.480881 2.209047 3.519312 1.542246 2.189152 13 H 3.831099 2.597270 4.217695 2.176671 2.892035 14 H 4.307493 2.494423 4.182376 2.189154 2.315384 15 C 3.413054 4.060658 4.061181 4.640307 4.957980 16 H 4.405967 4.938890 4.939389 5.613895 5.807810 17 H 2.795324 4.111358 4.112006 4.815867 5.339200 18 O 3.944724 4.455765 2.918283 3.864090 3.998997 19 O 3.124675 2.917861 4.456122 4.303974 4.624399 20 C 3.850471 3.651477 2.577169 2.759659 2.770840 21 H 4.757836 4.421473 2.378954 2.667489 2.293833 22 C 3.377048 2.576996 3.651563 3.120203 3.295443 23 H 3.941545 2.379027 4.421409 3.393454 3.444799 11 12 13 14 15 11 H 0.000000 12 C 2.176672 0.000000 13 H 2.269531 1.112532 0.000000 14 H 2.891724 1.105213 1.762994 0.000000 15 C 5.605637 4.640319 5.605439 4.958424 0.000000 16 H 6.611234 5.613941 6.611108 5.808324 1.097044 17 H 5.650101 4.815776 5.649693 5.339464 1.097799 18 O 4.809075 4.304127 5.330560 4.625119 1.454221 19 O 5.330631 3.864071 4.808993 3.999280 1.454215 20 C 3.816765 3.120519 4.205912 3.296322 2.296635 21 H 3.647349 3.393939 4.447827 3.445947 3.247925 22 C 4.205710 2.759721 3.816840 2.771333 2.296638 23 H 4.447412 2.667524 3.647596 2.294179 3.247932 16 17 18 19 20 16 H 0.000000 17 H 1.865555 0.000000 18 O 2.076190 2.083279 0.000000 19 O 2.076180 2.083287 2.330192 0.000000 20 C 3.046815 2.954714 1.408687 2.277871 0.000000 21 H 3.860467 3.917337 2.064725 3.303557 1.072077 22 C 3.046843 2.954693 2.277874 1.408699 1.375116 23 H 3.860504 3.917322 3.303563 2.064736 2.252535 21 22 23 21 H 0.000000 22 C 2.252552 0.000000 23 H 2.854012 1.072081 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9431982 1.0746771 0.9887029 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7324393065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000084 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) = -0.943045866262E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000812441 -0.003502212 -0.001260236 2 6 -0.000809444 0.003502161 -0.001259980 3 6 -0.012844782 0.004902339 0.010919160 4 6 -0.012843138 -0.004900597 0.010913489 5 1 0.000811389 0.000217504 -0.000355022 6 1 0.000812222 -0.000217838 -0.000355611 7 1 -0.000468167 0.000197917 0.000241090 8 1 -0.000468178 -0.000197881 0.000240997 9 6 0.000216120 0.000012476 0.000397863 10 1 0.000462297 -0.000024532 0.000099313 11 1 -0.000251141 0.000119015 -0.000450999 12 6 0.000218197 -0.000013368 0.000394139 13 1 -0.000251384 -0.000118411 -0.000452471 14 1 0.000463542 0.000023781 0.000098699 15 6 0.001064622 -0.000000363 0.000590471 16 1 0.000083917 0.000000091 0.000057808 17 1 0.000031876 -0.000000028 0.000033548 18 8 0.000652149 -0.000534992 0.000981901 19 8 0.000649209 0.000535787 0.000983658 20 6 0.012471098 0.003634685 -0.012126151 21 1 -0.000831021 -0.000272420 0.001219091 22 6 0.012474684 -0.003635164 -0.012131439 23 1 -0.000831625 0.000272049 0.001220683 ------------------------------------------------------------------- Cartesian Forces: Max 0.012844782 RMS 0.004324175 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 = 0.000015861 at pt 45 Maximum DWI gradient std dev = 0.019004687 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.51556 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641578 -0.717939 1.441936 2 6 0 -0.641392 0.717604 1.442067 3 6 0 -1.067573 1.370560 0.323410 4 6 0 -1.067860 -1.370604 0.323152 5 1 0 -0.145218 -1.242263 2.253548 6 1 0 -0.144860 1.241659 2.253745 7 1 0 -0.886907 2.436248 0.191051 8 1 0 -0.887441 -2.436316 0.190644 9 6 0 -2.117704 -0.770955 -0.577759 10 1 0 -2.040879 -1.157444 -1.610222 11 1 0 -3.100567 -1.133213 -0.201446 12 6 0 -2.117747 0.771297 -0.577370 13 1 0 -3.100465 1.133304 -0.200422 14 1 0 -2.041401 1.158315 -1.609665 15 6 0 2.369153 0.000035 0.325719 16 1 0 3.414703 0.000020 -0.006336 17 1 0 2.200668 0.000074 1.410461 18 8 0 1.712488 -1.165526 -0.245701 19 8 0 1.712499 1.165543 -0.245806 20 6 0 0.624012 -0.683619 -0.996783 21 1 0 0.220017 -1.432225 -1.647948 22 6 0 0.623964 0.683575 -0.996782 23 1 0 0.219926 1.432130 -1.647982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435544 0.000000 3 C 2.407156 1.363589 0.000000 4 C 1.363586 2.407169 2.741164 0.000000 5 H 1.086279 2.178479 3.376835 2.143401 0.000000 6 H 2.178483 1.086277 2.143410 3.376838 2.483922 7 H 3.402028 2.139873 1.088967 3.813439 4.281990 8 H 2.139860 3.402031 3.813447 1.088968 2.496444 9 C 2.502184 2.911186 2.549700 1.507777 3.482690 10 H 3.386277 3.845886 3.328222 2.174888 4.304583 11 H 2.986601 3.489155 3.267632 2.112690 3.843563 12 C 2.911098 2.502126 1.507775 2.549694 3.994920 13 H 3.488634 2.986237 2.112661 3.267288 4.516500 14 H 3.846050 3.386343 2.174895 3.328512 4.927748 15 C 3.290278 3.290064 3.699923 3.700232 3.403217 16 H 4.366506 4.366315 4.698714 4.698993 4.395836 17 H 2.931705 2.931408 3.706927 3.707327 2.785207 18 O 2.930883 3.454778 3.805832 2.845344 3.114996 19 O 3.455091 2.930933 2.845143 3.806068 3.936421 20 C 2.747771 3.084261 2.970525 2.253132 3.386509 21 H 3.286325 3.861604 3.660566 2.355347 3.923156 22 C 3.084345 2.747776 2.253032 2.970546 3.855533 23 H 3.861681 3.286461 2.355384 3.660476 4.744222 6 7 8 9 10 6 H 0.000000 7 H 2.496473 0.000000 8 H 4.281975 4.872564 0.000000 9 C 3.995015 3.520239 2.208487 0.000000 10 H 4.927557 4.182207 2.491796 1.105104 0.000000 11 H 4.517099 4.218459 2.598026 1.113043 1.763002 12 C 3.482633 2.208506 3.520266 1.542252 2.189231 13 H 3.843211 2.598220 4.218127 2.175869 2.890984 14 H 4.304619 2.491696 4.182596 2.189232 2.315759 15 C 3.402819 4.068808 4.069331 4.641399 4.953383 16 H 4.395466 4.947527 4.948027 5.615020 5.803063 17 H 2.784629 4.117648 4.118297 4.816206 5.334331 18 O 3.935925 4.463225 2.926591 3.864753 3.993713 19 O 3.115017 2.926166 4.463582 4.304727 4.620145 20 C 3.855358 3.664341 2.601234 2.774926 2.775331 21 H 4.744049 4.424057 2.369616 2.654717 2.277845 22 C 3.386513 2.601066 3.664430 3.131769 3.296520 23 H 3.923369 2.369679 4.423989 3.385776 3.437813 11 12 13 14 15 11 H 0.000000 12 C 2.175871 0.000000 13 H 2.266518 1.113047 0.000000 14 H 2.890678 1.105100 1.763011 0.000000 15 C 5.610704 4.641410 5.610512 4.953818 0.000000 16 H 6.615968 5.615064 6.615845 5.803566 1.097012 17 H 5.655588 4.816115 5.655189 5.334588 1.097749 18 O 4.813367 4.304879 5.333965 4.620856 1.454738 19 O 5.334028 3.864731 4.813285 3.993986 1.454733 20 C 3.834995 3.132081 4.219849 3.297388 2.293886 21 H 3.634289 3.386265 4.438792 3.438950 3.250464 22 C 4.219646 2.774992 3.835077 2.775819 2.293888 23 H 4.438371 2.654737 3.634519 2.278167 3.250472 16 17 18 19 20 16 H 0.000000 17 H 1.865796 0.000000 18 O 2.076855 2.083222 0.000000 19 O 2.076846 2.083230 2.331069 0.000000 20 C 3.039128 2.957719 1.407529 2.273361 0.000000 21 H 3.866811 3.915141 2.065162 3.307855 1.071279 22 C 3.039154 2.957700 2.273363 1.407539 1.367194 23 H 3.866851 3.915124 3.307862 2.065173 2.250275 21 22 23 21 H 0.000000 22 C 2.250289 0.000000 23 H 2.864355 1.071281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365064 1.0705292 0.9853553 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4398510954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.124552170823E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000800689 -0.003333696 -0.000939362 2 6 -0.000797895 0.003333328 -0.000938995 3 6 -0.015278147 0.005903304 0.012426044 4 6 -0.015276415 -0.005901066 0.012419603 5 1 0.000915753 0.000234873 -0.000388595 6 1 0.000916547 -0.000235242 -0.000389078 7 1 -0.000777062 0.000312056 0.000450068 8 1 -0.000777182 -0.000312042 0.000449932 9 6 -0.000158183 -0.000043318 0.000698663 10 1 0.000623296 -0.000012590 0.000129646 11 1 -0.000375401 0.000156624 -0.000649969 12 6 -0.000156594 0.000042644 0.000694650 13 1 -0.000375815 -0.000155985 -0.000651280 14 1 0.000624274 0.000011875 0.000128835 15 6 0.001361154 -0.000000332 0.000752778 16 1 0.000114043 0.000000095 0.000078211 17 1 0.000048342 -0.000000018 0.000044234 18 8 0.001161262 -0.000629726 0.001175429 19 8 0.001158076 0.000630490 0.001177212 20 6 0.014683593 0.003234894 -0.014494622 21 1 -0.000759855 -0.000307622 0.001162888 22 6 0.014687228 -0.003236227 -0.014499740 23 1 -0.000760330 0.000307681 0.001163447 ------------------------------------------------------------------- Cartesian Forces: Max 0.015278147 RMS 0.005054251 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 = 0.000010554 at pt 45 Maximum DWI gradient std dev = 0.010370286 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.77334 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642304 -0.720832 1.441139 2 6 0 -0.642116 0.720496 1.441271 3 6 0 -1.081514 1.375874 0.334730 4 6 0 -1.081799 -1.375916 0.334466 5 1 0 -0.135415 -1.239973 2.249702 6 1 0 -0.135049 1.239365 2.249894 7 1 0 -0.896507 2.439967 0.196822 8 1 0 -0.897042 -2.440035 0.196412 9 6 0 -2.118040 -0.771009 -0.577034 10 1 0 -2.033750 -1.157473 -1.608890 11 1 0 -3.105159 -1.131551 -0.209042 12 6 0 -2.118082 0.771350 -0.576648 13 1 0 -3.105062 1.131649 -0.208030 14 1 0 -2.034262 1.158337 -1.608342 15 6 0 2.370430 0.000034 0.326419 16 1 0 3.416039 0.000021 -0.005421 17 1 0 2.201230 0.000074 1.410987 18 8 0 1.713420 -1.165958 -0.244900 19 8 0 1.713429 1.165976 -0.245004 20 6 0 0.637466 -0.680703 -1.010000 21 1 0 0.212338 -1.436631 -1.637679 22 6 0 0.637421 0.680658 -1.010004 23 1 0 0.212243 1.436536 -1.637710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441328 0.000000 3 C 2.411062 1.359052 0.000000 4 C 1.359050 2.411075 2.751790 0.000000 5 H 1.086379 2.180309 3.377111 2.140619 0.000000 6 H 2.180313 1.086377 2.140627 3.377114 2.479339 7 H 3.406405 2.137744 1.088826 3.822858 4.282002 8 H 2.137732 3.406408 3.822868 1.088826 2.497243 9 C 2.500667 2.911442 2.552412 1.506831 3.484417 10 H 3.380747 3.842771 3.332005 2.174985 4.301070 11 H 2.992898 3.495739 3.267722 2.109290 3.857014 12 C 2.911355 2.500611 1.506829 2.552403 3.995578 13 H 3.495228 2.992548 2.109261 3.267381 4.525908 14 H 3.842936 3.380815 2.174990 3.332286 4.923618 15 C 3.292236 3.292020 3.716035 3.716341 3.393508 16 H 4.368331 4.368138 4.715575 4.715853 4.385885 17 H 2.933650 2.933350 3.718542 3.718941 2.775080 18 O 2.930922 3.456940 3.822111 2.862341 3.105915 19 O 3.457253 2.930968 2.862141 3.822342 3.928152 20 C 2.765412 3.099906 2.998783 2.290585 3.396437 21 H 3.274431 3.855285 3.670781 2.359625 3.907856 22 C 3.099995 2.765420 2.290495 2.998802 3.861578 23 H 3.855360 3.274563 2.359662 3.670682 4.732498 6 7 8 9 10 6 H 0.000000 7 H 2.497272 0.000000 8 H 4.281987 4.880003 0.000000 9 C 3.995670 3.521557 2.207873 0.000000 10 H 4.923425 4.182761 2.489213 1.105072 0.000000 11 H 4.526496 4.218840 2.598520 1.113469 1.762999 12 C 3.484365 2.207892 3.521584 1.542358 2.189290 13 H 3.856679 2.598714 4.218513 2.174967 2.889671 14 H 4.301112 2.489112 4.183144 2.189290 2.315810 15 C 3.393100 4.079577 4.080100 4.642962 4.947933 16 H 4.385505 4.959062 4.959564 5.616694 5.797508 17 H 2.774492 4.125924 4.126574 4.816938 5.328660 18 O 3.927648 4.473202 2.938119 3.866055 3.987709 19 O 3.105926 2.937692 4.473558 4.306078 4.615187 20 C 3.861393 3.680771 2.627812 2.790775 2.778736 21 H 4.732321 4.429779 2.366735 2.645502 2.263552 22 C 3.396439 2.627647 3.680862 3.144418 3.297354 23 H 3.908063 2.366792 4.429709 3.380608 3.431356 11 12 13 14 15 11 H 0.000000 12 C 2.174968 0.000000 13 H 2.263201 1.113474 0.000000 14 H 2.889368 1.105069 1.763008 0.000000 15 C 5.616875 4.642973 5.616689 4.948362 0.000000 16 H 6.621778 5.616738 6.621660 5.798003 1.097003 17 H 5.662405 4.816847 5.662015 5.328913 1.097687 18 O 4.818836 4.306231 5.338364 4.615890 1.455200 19 O 5.338419 3.866031 4.818755 3.987974 1.455196 20 C 3.853835 3.144725 4.234889 3.298214 2.291852 21 H 3.624896 3.381098 4.432279 3.432482 3.252545 22 C 4.234684 2.790845 3.853924 2.779222 2.291854 23 H 4.431854 2.645513 3.625114 2.263856 3.252554 16 17 18 19 20 16 H 0.000000 17 H 1.866005 0.000000 18 O 2.077442 2.083159 0.000000 19 O 2.077434 2.083167 2.331933 0.000000 20 C 3.032001 2.961417 1.406601 2.270052 0.000000 21 H 3.871941 3.913333 2.065513 3.311552 1.070580 22 C 3.032024 2.961400 2.270055 1.406610 1.361361 23 H 3.871982 3.913316 3.311559 2.065524 2.248897 21 22 23 21 H 0.000000 22 C 2.248907 0.000000 23 H 2.873167 1.070580 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291673 1.0659585 0.9817278 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1006833731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.157691779432E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711431 -0.002770942 -0.000529655 2 6 -0.000708958 0.002770282 -0.000529264 3 6 -0.016172251 0.006191746 0.012703890 4 6 -0.016170629 -0.006189405 0.012697536 5 1 0.000907650 0.000226806 -0.000383450 6 1 0.000908356 -0.000227192 -0.000383894 7 1 -0.001065723 0.000401226 0.000657052 8 1 -0.001065891 -0.000401167 0.000656858 9 6 -0.000636083 -0.000098778 0.000976646 10 1 0.000739688 0.000006592 0.000156088 11 1 -0.000468840 0.000171584 -0.000806864 12 6 -0.000634963 0.000098411 0.000972590 13 1 -0.000469340 -0.000170910 -0.000808047 14 1 0.000740483 -0.000007274 0.000155201 15 6 0.001548775 -0.000000247 0.000849866 16 1 0.000136471 0.000000096 0.000096753 17 1 0.000060500 -0.000000013 0.000051239 18 8 0.001640003 -0.000633397 0.001208298 19 8 0.001636737 0.000634097 0.001210088 20 6 0.015435069 0.002473528 -0.015410435 21 1 -0.000543872 -0.000282213 0.000937362 22 6 0.015438344 -0.002474991 -0.015415469 23 1 -0.000544093 0.000282161 0.000937611 ------------------------------------------------------------------- Cartesian Forces: Max 0.016172251 RMS 0.005287528 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 = 0.000006428 at pt 34 Maximum DWI gradient std dev = 0.007221593 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.03114 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642919 -0.723095 1.440734 2 6 0 -0.642729 0.722758 1.440867 3 6 0 -1.095595 1.381161 0.345766 4 6 0 -1.095879 -1.381201 0.345496 5 1 0 -0.126220 -1.237848 2.246056 6 1 0 -0.125847 1.237236 2.246244 7 1 0 -0.908741 2.444361 0.204526 8 1 0 -0.909278 -2.444428 0.204114 9 6 0 -2.118789 -0.771102 -0.576095 10 1 0 -2.025714 -1.157307 -1.607336 11 1 0 -3.110512 -1.129880 -0.217894 12 6 0 -2.118830 0.771443 -0.575713 13 1 0 -3.110420 1.129986 -0.216894 14 1 0 -2.026219 1.158164 -1.606798 15 6 0 2.371819 0.000034 0.327176 16 1 0 3.417549 0.000022 -0.004331 17 1 0 2.201878 0.000074 1.411556 18 8 0 1.714628 -1.166362 -0.244132 19 8 0 1.714635 1.166380 -0.244235 20 6 0 0.650954 -0.678593 -1.023404 21 1 0 0.207449 -1.440262 -1.630049 22 6 0 0.650912 0.678546 -1.023413 23 1 0 0.207352 1.440167 -1.630078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445853 0.000000 3 C 2.414904 1.355665 0.000000 4 C 1.355664 2.414918 2.762362 0.000000 5 H 1.086505 2.181533 3.377869 2.138438 0.000000 6 H 2.181538 1.086503 2.138445 3.377872 2.475084 7 H 3.410520 2.136169 1.088695 3.832730 4.282388 8 H 2.136157 3.410524 3.832742 1.088696 2.497708 9 C 2.499620 2.911788 2.555189 1.505954 3.486076 10 H 3.375114 3.839118 3.335198 2.174460 4.296882 11 H 3.000923 3.503385 3.268475 2.106968 3.871525 12 C 2.911703 2.499568 1.505951 2.555177 3.996264 13 H 3.502884 3.000584 2.106939 3.268137 4.536321 14 H 3.839285 3.375186 2.174464 3.335470 4.918877 15 C 3.294173 3.293955 3.732401 3.732704 3.384472 16 H 4.370184 4.369989 4.732714 4.732989 4.376626 17 H 2.935421 2.935119 3.730502 3.730899 2.765661 18 O 2.931431 3.459065 3.838647 2.879717 3.097558 19 O 3.459378 2.931473 2.879518 3.838873 3.920536 20 C 2.783535 3.116092 3.027812 2.327869 3.406778 21 H 3.266062 3.851231 3.682689 2.367473 3.895702 22 C 3.116186 2.783547 2.327790 3.027829 3.868582 23 H 3.851305 3.266193 2.367512 3.682584 4.723077 6 7 8 9 10 6 H 0.000000 7 H 2.497737 0.000000 8 H 4.282372 4.888789 0.000000 9 C 3.996354 3.523178 2.207184 0.000000 10 H 4.918680 4.183597 2.486857 1.105112 0.000000 11 H 4.536898 4.219174 2.598375 1.113797 1.762977 12 C 3.486028 2.207203 3.523204 1.542544 2.189290 13 H 3.871205 2.598570 4.218851 2.174049 2.888187 14 H 4.296929 2.486755 4.183973 2.189288 2.315472 15 C 3.384055 4.092903 4.093427 4.645009 4.941667 16 H 4.376236 4.973450 4.973954 5.618949 5.791213 17 H 2.765064 4.136111 4.136762 4.818054 5.322197 18 O 3.920026 4.485608 2.952840 3.868012 3.981026 19 O 3.097560 2.952410 4.485964 4.308028 4.609531 20 C 3.868387 3.700446 2.656935 2.807155 2.781132 21 H 4.722894 4.438675 2.370566 2.640071 2.251132 22 C 3.406779 2.656775 3.700538 3.157976 3.297825 23 H 3.895906 2.370620 4.438604 3.378094 3.425489 11 12 13 14 15 11 H 0.000000 12 C 2.174050 0.000000 13 H 2.259866 1.113802 0.000000 14 H 2.887887 1.105109 1.762985 0.000000 15 C 5.624034 4.645020 5.623855 4.942091 0.000000 16 H 6.628564 5.618991 6.628452 5.791701 1.097017 17 H 5.670396 4.817964 5.670014 5.322447 1.097616 18 O 4.825349 4.308182 5.343692 4.610230 1.455600 19 O 5.343739 3.867985 4.825269 3.981286 1.455597 20 C 3.873130 3.158280 4.250806 3.298679 2.290410 21 H 3.619306 3.378585 4.428479 3.426607 3.254179 22 C 4.250597 2.807229 3.873227 2.781619 2.290412 23 H 4.428050 2.640076 3.619518 2.251424 3.254189 16 17 18 19 20 16 H 0.000000 17 H 1.866170 0.000000 18 O 2.077954 2.083096 0.000000 19 O 2.077947 2.083104 2.332742 0.000000 20 C 3.025405 2.965635 1.405912 2.267696 0.000000 21 H 3.875838 3.911992 2.065763 3.314615 1.069979 22 C 3.025426 2.965619 2.267699 1.405919 1.357139 23 H 3.875879 3.911975 3.314623 2.065774 2.248106 21 22 23 21 H 0.000000 22 C 2.248114 0.000000 23 H 2.880429 1.069979 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214396 1.0610216 0.9778738 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7239885469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.191353764387E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619170 -0.002159004 -0.000197256 2 6 -0.000617095 0.002158126 -0.000196973 3 6 -0.016120124 0.005982117 0.012356195 4 6 -0.016118733 -0.005979928 0.012350348 5 1 0.000835477 0.000204984 -0.000356781 6 1 0.000836086 -0.000205354 -0.000357182 7 1 -0.001303750 0.000457442 0.000833861 8 1 -0.001303927 -0.000457344 0.000833611 9 6 -0.001110988 -0.000137208 0.001198084 10 1 0.000813691 0.000028139 0.000179096 11 1 -0.000525196 0.000164631 -0.000913875 12 6 -0.001110261 0.000137157 0.001194138 13 1 -0.000525747 -0.000163924 -0.000914936 14 1 0.000814358 -0.000028771 0.000178170 15 6 0.001653505 -0.000000151 0.000899127 16 1 0.000152425 0.000000096 0.000114489 17 1 0.000066019 -0.000000010 0.000054869 18 8 0.002035702 -0.000570570 0.001114393 19 8 0.002032475 0.000571201 0.001116175 20 6 0.015339640 0.001756807 -0.015388576 21 1 -0.000283408 -0.000232011 0.000648119 22 6 0.015342508 -0.001758330 -0.015393265 23 1 -0.000283488 0.000231905 0.000648169 ------------------------------------------------------------------- Cartesian Forces: Max 0.016120124 RMS 0.005232715 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 = 0.000003883 at pt 34 Maximum DWI gradient std dev = 0.005230592 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.28895 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643462 -0.724859 1.440604 2 6 0 -0.643271 0.724522 1.440737 3 6 0 -1.109723 1.386264 0.356574 4 6 0 -1.110005 -1.386303 0.356299 5 1 0 -0.117766 -1.235917 2.242642 6 1 0 -0.117387 1.235301 2.242827 7 1 0 -0.923495 2.449290 0.214080 8 1 0 -0.924034 -2.449356 0.213666 9 6 0 -2.119954 -0.771220 -0.574961 10 1 0 -2.016877 -1.156930 -1.605542 11 1 0 -3.116458 -1.128340 -0.227836 12 6 0 -2.119994 0.771561 -0.574582 13 1 0 -3.116372 1.128453 -0.226847 14 1 0 -2.017376 1.157781 -1.605014 15 6 0 2.373311 0.000034 0.327982 16 1 0 3.419234 0.000023 -0.003026 17 1 0 2.202564 0.000074 1.412160 18 8 0 1.716100 -1.166719 -0.243438 19 8 0 1.716105 1.166738 -0.243540 20 6 0 0.664446 -0.677074 -1.036861 21 1 0 0.205305 -1.443161 -1.625136 22 6 0 0.664406 0.677026 -1.036874 23 1 0 0.205208 1.443065 -1.625166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449381 0.000000 3 C 2.418545 1.353104 0.000000 4 C 1.353103 2.418559 2.772567 0.000000 5 H 1.086647 2.182321 3.378915 2.136690 0.000000 6 H 2.182325 1.086645 2.136696 3.378918 2.471218 7 H 3.414381 2.134956 1.088581 3.842758 4.283108 8 H 2.134945 3.414386 3.842771 1.088583 2.497849 9 C 2.498936 2.912194 2.557941 1.505181 3.487633 10 H 3.369267 3.834902 3.337764 2.173442 4.292014 11 H 3.010349 3.511964 3.269826 2.105614 3.886771 12 C 2.912112 2.498887 1.505178 2.557928 3.996953 13 H 3.511473 3.010021 2.105585 3.269490 4.547555 14 H 3.835071 3.369344 2.173446 3.338029 4.913529 15 C 3.296107 3.295887 3.748863 3.749164 3.376235 16 H 4.372073 4.371876 4.749993 4.750266 4.368174 17 H 2.937040 2.936736 3.742596 3.742993 2.757047 18 O 2.932367 3.461195 3.855258 2.897374 3.090057 19 O 3.461508 2.932405 2.897176 3.855480 3.913686 20 C 2.801918 3.132584 3.057237 2.364864 3.417500 21 H 3.261154 3.849481 3.696230 2.378941 3.886777 22 C 3.132682 2.801933 2.364793 3.057252 3.876386 23 H 3.849556 3.261285 2.378983 3.696121 4.716057 6 7 8 9 10 6 H 0.000000 7 H 2.497877 0.000000 8 H 4.283091 4.898646 0.000000 9 C 3.997040 3.525023 2.206422 0.000000 10 H 4.913327 4.184655 2.484792 1.105213 0.000000 11 H 4.548121 4.219457 2.597447 1.114025 1.762943 12 C 3.487590 2.206439 3.525048 1.542781 2.189199 13 H 3.886466 2.597641 4.219137 2.173199 2.886636 14 H 4.292068 2.484689 4.185025 2.189196 2.314712 15 C 3.375810 4.108620 4.109144 4.647534 4.934657 16 H 4.367775 4.990525 4.991031 5.621791 5.784281 17 H 2.756441 4.148047 4.148700 4.819513 5.314967 18 O 3.913169 4.500257 2.970591 3.870612 3.973732 19 O 3.090051 2.970159 4.500612 4.310553 4.603221 20 C 3.876183 3.722978 2.688507 2.824021 2.782653 21 H 4.715869 4.450627 2.380972 2.638409 2.240627 22 C 3.417500 2.688352 3.723071 3.172292 3.297887 23 H 3.886978 2.381026 4.450554 3.378219 3.420237 11 12 13 14 15 11 H 0.000000 12 C 2.173200 0.000000 13 H 2.256794 1.114029 0.000000 14 H 2.886339 1.105209 1.762952 0.000000 15 C 5.632027 4.647545 5.631855 4.935078 0.000000 16 H 6.636190 5.621833 6.636084 5.784765 1.097051 17 H 5.679340 4.819424 5.678967 5.315216 1.097541 18 O 4.832736 4.310709 5.349849 4.603916 1.455940 19 O 5.349888 3.870583 4.832658 3.973987 1.455938 20 C 3.892737 3.172594 4.267392 3.298736 2.289431 21 H 3.617412 3.378709 4.427409 3.421347 3.255416 22 C 4.267180 2.824099 3.892842 2.783140 2.289433 23 H 4.426976 2.638411 3.617620 2.240909 3.255425 16 17 18 19 20 16 H 0.000000 17 H 1.866290 0.000000 18 O 2.078401 2.083040 0.000000 19 O 2.078394 2.083048 2.333457 0.000000 20 C 3.019294 2.970192 1.405436 2.266051 0.000000 21 H 3.878577 3.911155 2.065916 3.317061 1.069470 22 C 3.019313 2.970178 2.266053 1.405442 1.354099 23 H 3.878617 3.911138 3.317068 2.065927 2.247663 21 22 23 21 H 0.000000 22 C 2.247669 0.000000 23 H 2.886225 1.069470 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135410 1.0557728 0.9738413 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3184758872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.224213414017E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000549234 -0.001629235 0.000029156 2 6 -0.000547572 0.001628206 0.000029288 3 6 -0.015520524 0.005468661 0.011697252 4 6 -0.015519394 -0.005466765 0.011692113 5 1 0.000731684 0.000176629 -0.000318701 6 1 0.000732190 -0.000176965 -0.000319063 7 1 -0.001478230 0.000481148 0.000967005 8 1 -0.001478399 -0.000481015 0.000966714 9 6 -0.001524507 -0.000153691 0.001351954 10 1 0.000849630 0.000048376 0.000198776 11 1 -0.000547126 0.000141780 -0.000972197 12 6 -0.001524083 0.000153936 0.001348184 13 1 -0.000547695 -0.000141052 -0.000973144 14 1 0.000850199 -0.000048947 0.000197847 15 6 0.001696699 -0.000000048 0.000915515 16 1 0.000163091 0.000000095 0.000131747 17 1 0.000063947 -0.000000008 0.000055705 18 8 0.002336175 -0.000467384 0.000929245 19 8 0.002333062 0.000467937 0.000930997 20 6 0.014774687 0.001204737 -0.014786934 21 1 -0.000035869 -0.000177888 0.000359872 22 6 0.014777125 -0.001206258 -0.014791126 23 1 -0.000035859 0.000177752 0.000359796 ------------------------------------------------------------------- Cartesian Forces: Max 0.015520524 RMS 0.005015286 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 = 0.000002342 at pt 34 Maximum DWI gradient std dev = 0.003921562 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54677 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643969 -0.726236 1.440664 2 6 0 -0.643776 0.725898 1.440796 3 6 0 -1.123837 1.391069 0.367191 4 6 0 -1.124119 -1.391106 0.366912 5 1 0 -0.110143 -1.234201 2.239491 6 1 0 -0.109759 1.233581 2.239672 7 1 0 -0.940563 2.454596 0.225327 8 1 0 -0.941104 -2.454661 0.224910 9 6 0 -2.121521 -0.771349 -0.573654 10 1 0 -2.007375 -1.156346 -1.603494 11 1 0 -3.122830 -1.127040 -0.238669 12 6 0 -2.121562 0.771690 -0.573278 13 1 0 -3.122751 1.127161 -0.237689 14 1 0 -2.007868 1.157191 -1.602977 15 6 0 2.374898 0.000034 0.328835 16 1 0 3.421096 0.000024 -0.001466 17 1 0 2.203220 0.000074 1.412786 18 8 0 1.717827 -1.167014 -0.242863 19 8 0 1.717829 1.167033 -0.242963 20 6 0 0.677929 -0.675977 -1.050259 21 1 0 0.205730 -1.445407 -1.622851 22 6 0 0.677891 0.675928 -1.050274 23 1 0 0.205633 1.445310 -1.622883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452135 0.000000 3 C 2.421900 1.351125 0.000000 4 C 1.351124 2.421913 2.782175 0.000000 5 H 1.086795 2.182811 3.380107 2.135256 0.000000 6 H 2.182815 1.086793 2.135261 3.380109 2.467782 7 H 3.417997 2.133974 1.088488 3.852683 4.284119 8 H 2.133963 3.418002 3.852697 1.088489 2.497710 9 C 2.498534 2.912643 2.560589 1.504519 3.489077 10 H 3.363148 3.830137 3.339695 2.172040 4.286501 11 H 3.020853 3.521319 3.271683 2.105067 3.902441 12 C 2.912563 2.498488 1.504516 2.560573 3.997633 13 H 3.520839 3.020536 2.105038 3.271352 4.559414 14 H 3.830309 3.363230 2.172043 3.339954 4.907614 15 C 3.298058 3.297837 3.765314 3.765612 3.368882 16 H 4.374008 4.373809 4.767319 4.767591 4.360602 17 H 2.938502 2.938196 3.754657 3.755052 2.749277 18 O 2.933705 3.463379 3.871822 2.915252 3.083515 19 O 3.463692 2.933739 2.915055 3.872040 3.907683 20 C 2.820396 3.149208 3.086779 2.401490 3.428574 21 H 3.259497 3.849956 3.711282 2.393868 3.880989 22 C 3.149310 2.820414 2.401428 3.086792 3.884861 23 H 3.850033 3.259628 2.393914 3.711169 4.711414 6 7 8 9 10 6 H 0.000000 7 H 2.497738 0.000000 8 H 4.284102 4.909257 0.000000 9 C 3.997717 3.527004 2.205590 0.000000 10 H 4.907406 4.185879 2.483066 1.105361 0.000000 11 H 4.559968 4.219680 2.595653 1.114159 1.762909 12 C 3.489038 2.205607 3.527027 1.543038 2.188997 13 H 3.902149 2.595846 4.219363 2.172480 2.885116 14 H 4.286561 2.482961 4.186243 2.188993 2.313538 15 C 3.368450 4.126483 4.127008 4.650516 4.927010 16 H 4.360195 5.010033 5.010540 5.625213 5.776849 17 H 2.748664 4.161504 4.162156 4.821248 5.307011 18 O 3.907161 4.516890 2.991113 3.873831 3.965925 19 O 3.083502 2.990679 4.517244 4.313617 4.596334 20 C 3.884650 3.747949 2.722322 2.841332 2.783465 21 H 4.711221 4.465398 2.397507 2.640316 2.231987 22 C 3.428574 2.722171 3.748042 3.187238 3.297565 23 H 3.881189 2.397562 4.465323 3.380844 3.415611 11 12 13 14 15 11 H 0.000000 12 C 2.172481 0.000000 13 H 2.254201 1.114163 0.000000 14 H 2.884820 1.105358 1.762917 0.000000 15 C 5.640688 4.650527 5.640523 4.927428 0.000000 16 H 6.644510 5.625255 6.644409 5.777328 1.097101 17 H 5.688981 4.821160 5.688617 5.307260 1.097463 18 O 4.840824 4.313775 5.356721 4.597025 1.456222 19 O 5.356750 3.873800 4.840747 3.966176 1.456221 20 C 3.912531 3.187538 4.284477 3.298410 2.288797 21 H 3.618927 3.381333 4.428946 3.416714 3.256327 22 C 4.284259 2.841413 3.912644 2.783953 2.288800 23 H 4.428510 2.640316 3.619133 2.232263 3.256337 16 17 18 19 20 16 H 0.000000 17 H 1.866369 0.000000 18 O 2.078792 2.082997 0.000000 19 O 2.078786 2.083004 2.334048 0.000000 20 C 3.013621 2.974920 1.405131 2.264908 0.000000 21 H 3.880301 3.910816 2.065988 3.318943 1.069045 22 C 3.013639 2.974908 2.264910 1.405136 1.351905 23 H 3.880341 3.910799 3.318949 2.065999 2.247403 21 22 23 21 H 0.000000 22 C 2.247408 0.000000 23 H 2.890717 1.069044 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056404 1.0502600 0.9696690 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8917484808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.255544546762E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 -0.000505970 -0.001210092 0.000171092 2 6 -0.000504703 0.001208964 0.000171067 3 6 -0.014629167 0.004803325 0.010890212 4 6 -0.014628294 -0.004801774 0.010885848 5 1 0.000617290 0.000146320 -0.000275721 6 1 0.000617696 -0.000146612 -0.000276043 7 1 -0.001587761 0.000476426 0.001053328 8 1 -0.001587915 -0.000476269 0.001053012 9 6 -0.001851993 -0.000150622 0.001440162 10 1 0.000852980 0.000064897 0.000214953 11 1 -0.000541887 0.000110818 -0.000988261 12 6 -0.001851791 0.000151124 0.001436592 13 1 -0.000542449 -0.000110087 -0.000989104 14 1 0.000853470 -0.000065402 0.000214046 15 6 0.001694439 0.000000044 0.000910268 16 1 0.000169531 0.000000095 0.000148586 17 1 0.000054606 -0.000000009 0.000054386 18 8 0.002551977 -0.000348435 0.000686557 19 8 0.002549023 0.000348913 0.000688260 20 6 0.013962478 0.000813841 -0.013850185 21 1 0.000171942 -0.000129934 0.000107451 22 6 0.013964484 -0.000815319 -0.013853802 23 1 0.000172012 0.000129785 0.000107295 ------------------------------------------------------------------- Cartesian Forces: Max 0.014629167 RMS 0.004711490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001394 at pt 34 Maximum DWI gradient std dev = 0.003065810 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80461 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644471 -0.727316 1.440858 2 6 0 -0.644277 0.726976 1.440990 3 6 0 -1.137909 1.395499 0.377641 4 6 0 -1.138190 -1.395535 0.377359 5 1 0 -0.103392 -1.232711 2.236626 6 1 0 -0.103003 1.232089 2.236803 7 1 0 -0.959683 2.460113 0.238061 8 1 0 -0.960225 -2.460175 0.237640 9 6 0 -2.123471 -0.771473 -0.572200 10 1 0 -1.997362 -1.155574 -1.601180 11 1 0 -3.129480 -1.126043 -0.250184 12 6 0 -2.123511 0.771815 -0.571828 13 1 0 -3.129407 1.126173 -0.249213 14 1 0 -1.997849 1.156414 -1.600673 15 6 0 2.376569 0.000034 0.329732 16 1 0 3.423134 0.000025 0.000393 17 1 0 2.203772 0.000074 1.413426 18 8 0 1.719801 -1.167240 -0.242443 19 8 0 1.719802 1.167260 -0.242542 20 6 0 0.691400 -0.675179 -1.063509 21 1 0 0.208472 -1.447103 -1.622990 22 6 0 0.691364 0.675128 -1.063529 23 1 0 0.208376 1.447004 -1.623023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454292 0.000000 3 C 2.424924 1.349558 0.000000 4 C 1.349558 2.424937 2.791034 0.000000 5 H 1.086940 2.183110 3.381352 2.134056 0.000000 6 H 2.183113 1.086938 2.134061 3.381354 2.464801 7 H 3.421371 2.133139 1.088416 3.862290 4.285376 8 H 2.133129 3.421376 3.862305 1.088417 2.497354 9 C 2.498358 2.913126 2.563065 1.503959 3.490410 10 H 3.356741 3.824870 3.341013 2.170339 4.280400 11 H 3.032140 3.531287 3.273941 2.105153 3.918266 12 C 2.913049 2.498316 1.503957 2.563048 3.998302 13 H 3.530817 3.031835 2.105125 3.273614 4.571707 14 H 3.825047 3.356828 2.170343 3.341267 4.901199 15 C 3.300049 3.299826 3.781689 3.781985 3.362456 16 H 4.376000 4.375798 4.784640 4.784910 4.353936 17 H 2.939784 2.939477 3.766549 3.766944 2.742338 18 O 2.935442 3.465670 3.888270 2.933323 3.078003 19 O 3.465983 2.935472 2.933126 3.888484 3.902585 20 C 2.838860 3.165848 3.116247 2.437707 3.439975 21 H 3.260793 3.852503 3.727688 2.411960 3.878126 22 C 3.165953 2.838880 2.437652 3.116259 3.893907 23 H 3.852581 3.260926 2.412011 3.727572 4.709030 6 7 8 9 10 6 H 0.000000 7 H 2.497381 0.000000 8 H 4.285359 4.920288 0.000000 9 C 3.998381 3.529033 2.204699 0.000000 10 H 4.900984 4.187216 2.481712 1.105548 0.000000 11 H 4.572248 4.219824 2.592980 1.114212 1.762882 12 C 3.490374 2.204715 3.529055 1.543288 2.188677 13 H 3.917987 2.593171 4.219510 2.171932 2.883697 14 H 4.280467 2.481606 4.187574 2.188672 2.311987 15 C 3.362017 4.146199 4.146723 4.653930 4.918854 16 H 4.353522 5.031660 5.032168 5.629201 5.769075 17 H 2.741719 4.176209 4.176862 4.823175 5.298386 18 O 3.902058 4.535219 3.014084 3.877643 3.957727 19 O 3.077982 3.013650 4.535571 4.317187 4.588982 20 C 3.893689 3.774946 2.758092 2.859048 2.783758 21 H 4.708831 4.482682 2.419527 2.645485 2.225122 22 C 3.439973 2.757945 3.775039 3.202711 3.296936 23 H 3.878326 2.419584 4.482605 3.385761 3.411622 11 12 13 14 15 11 H 0.000000 12 C 2.171932 0.000000 13 H 2.252215 1.114216 0.000000 14 H 2.883403 1.105545 1.762890 0.000000 15 C 5.649861 4.653942 5.649703 4.919270 0.000000 16 H 6.653388 5.629242 6.653293 5.769550 1.097161 17 H 5.699062 4.823089 5.698707 5.298635 1.097384 18 O 4.849462 4.317346 5.364197 4.589671 1.456454 19 O 5.364217 3.877610 4.849388 3.957975 1.456453 20 C 3.932416 3.203009 4.301920 3.297778 2.288412 21 H 3.623478 3.386249 4.432882 3.412719 3.256989 22 C 4.301697 2.859133 3.932537 2.784247 2.288415 23 H 4.432441 2.645485 3.623684 2.225393 3.256998 16 17 18 19 20 16 H 0.000000 17 H 1.866415 0.000000 18 O 2.079139 2.082966 0.000000 19 O 2.079134 2.082974 2.334500 0.000000 20 C 3.008348 2.979671 1.404950 2.264106 0.000000 21 H 3.881186 3.910929 2.065999 3.320338 1.068693 22 C 3.008365 2.979661 2.264108 1.404954 1.350307 23 H 3.881224 3.910912 3.320344 2.066009 2.247227 21 22 23 21 H 0.000000 22 C 2.247231 0.000000 23 H 2.894107 1.068693 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978584 1.0445217 0.9653847 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4498710697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.284968286825E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488115 -0.000892284 0.000256894 2 6 -0.000487207 0.000891101 0.000256736 3 6 -0.013602897 0.004091468 0.010025285 4 6 -0.013602255 -0.004090257 0.010021682 5 1 0.000505232 0.000116982 -0.000232272 6 1 0.000505543 -0.000117228 -0.000232555 7 1 -0.001637490 0.000449254 0.001095894 8 1 -0.001637630 -0.000449081 0.001095569 9 6 -0.002089771 -0.000133812 0.001471308 10 1 0.000829755 0.000076469 0.000227435 11 1 -0.000517800 0.000078660 -0.000970636 12 6 -0.002089722 0.000134520 0.001467950 13 1 -0.000518337 -0.000077941 -0.000971384 14 1 0.000830181 -0.000076907 0.000226569 15 6 0.001658461 0.000000125 0.000891127 16 1 0.000172606 0.000000093 0.000164986 17 1 0.000039123 -0.000000008 0.000051455 18 8 0.002701923 -0.000233196 0.000415050 19 8 0.002699148 0.000233599 0.000416690 20 6 0.013031837 0.000547501 -0.012742806 21 1 0.000331927 -0.000091713 -0.000094463 22 6 0.013033454 -0.000548911 -0.012745847 23 1 0.000332035 0.000091565 -0.000094667 ------------------------------------------------------------------- Cartesian Forces: Max 0.013602897 RMS 0.004368096 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 = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548400 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06246 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644997 -0.728165 1.441155 2 6 0 -0.644803 0.727824 1.441287 3 6 0 -1.151929 1.399513 0.387941 4 6 0 -1.152210 -1.399548 0.387655 5 1 0 -0.097515 -1.231452 2.234060 6 1 0 -0.097123 1.230827 2.234234 7 1 0 -0.980559 2.465679 0.252057 8 1 0 -0.981103 -2.465739 0.251631 9 6 0 -2.125778 -0.771583 -0.570623 10 1 0 -1.987002 -1.154644 -1.598591 11 1 0 -3.136290 -1.125368 -0.262182 12 6 0 -2.125818 0.771925 -0.570254 13 1 0 -3.136224 1.125507 -0.261220 14 1 0 -1.987484 1.155479 -1.598095 15 6 0 2.378317 0.000034 0.330674 16 1 0 3.425350 0.000026 0.002601 17 1 0 2.204137 0.000074 1.414068 18 8 0 1.722028 -1.167396 -0.242213 19 8 0 1.722027 1.167416 -0.242311 20 6 0 0.704864 -0.674592 -1.076552 21 1 0 0.213254 -1.448354 -1.625280 22 6 0 0.704829 0.674539 -1.076574 23 1 0 0.213160 1.448253 -1.625316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455989 0.000000 3 C 2.427603 1.348288 0.000000 4 C 1.348289 2.427615 2.799061 0.000000 5 H 1.087075 2.183294 3.382591 2.133037 0.000000 6 H 2.183298 1.087073 2.133042 3.382592 2.462278 7 H 3.424499 2.132402 1.088366 3.871411 4.286826 8 H 2.132393 3.424504 3.871426 1.088368 2.496842 9 C 2.498369 2.913639 2.565323 1.503486 3.491644 10 H 3.350062 3.819169 3.341763 2.168416 4.273789 11 H 3.043955 3.541700 3.276488 2.105715 3.934034 12 C 2.913566 2.498330 1.503484 2.565307 3.998964 13 H 3.541242 3.043660 2.105687 3.276165 4.584259 14 H 3.819350 3.350154 2.168420 3.342013 4.894368 15 C 3.302102 3.301877 3.797955 3.798249 3.356960 16 H 4.378062 4.377859 4.801931 4.802200 4.348163 17 H 2.940856 2.940547 3.778167 3.778561 2.736173 18 O 2.937595 3.468130 3.904581 2.951588 3.073559 19 O 3.468442 2.937622 2.951391 3.904791 3.898424 20 C 2.857244 3.182434 3.145525 2.473496 3.451674 21 H 3.264704 3.856922 3.745281 2.432854 3.877902 22 C 3.182542 2.857267 2.473448 3.145536 3.903441 23 H 3.857003 3.264839 2.432909 3.745164 4.708727 6 7 8 9 10 6 H 0.000000 7 H 2.496867 0.000000 8 H 4.286809 4.931418 0.000000 9 C 3.999038 3.531032 2.203757 0.000000 10 H 4.894146 4.188623 2.480750 1.105764 0.000000 11 H 4.584788 4.219862 2.589484 1.114197 1.762870 12 C 3.491611 2.203773 3.531053 1.543508 2.188245 13 H 3.933767 2.589673 4.219551 2.171562 2.882424 14 H 4.273862 2.480642 4.188975 2.188240 2.310124 15 C 3.356515 4.167449 4.167972 4.657746 4.910331 16 H 4.347743 5.055067 5.055576 5.633737 5.761131 17 H 2.735548 4.191869 4.192523 4.825206 5.289152 18 O 3.897893 4.554944 3.039161 3.882027 3.949282 19 O 3.073532 3.038726 4.555294 4.321239 4.581304 20 C 3.903217 3.803570 2.795490 2.877135 2.783723 21 H 4.708523 4.502136 2.446294 2.653562 2.219933 22 C 3.451671 2.795349 3.803662 3.218632 3.296114 23 H 3.878102 2.446354 4.502058 3.392739 3.408299 11 12 13 14 15 11 H 0.000000 12 C 2.171563 0.000000 13 H 2.250876 1.114201 0.000000 14 H 2.882132 1.105761 1.762878 0.000000 15 C 5.659408 4.657759 5.659257 4.910746 0.000000 16 H 6.662713 5.633779 6.662625 5.761604 1.097228 17 H 5.709342 4.825122 5.708997 5.289402 1.097306 18 O 4.858541 4.321400 5.372186 4.581992 1.456643 19 O 5.372196 3.881993 4.858468 3.949527 1.456643 20 C 3.952323 3.218930 4.319616 3.296954 2.288198 21 H 3.630675 3.393225 4.438967 3.409389 3.257465 22 C 4.319386 2.877222 3.952451 2.784213 2.288201 23 H 4.438521 2.653562 3.630881 2.220201 3.257474 16 17 18 19 20 16 H 0.000000 17 H 1.866440 0.000000 18 O 2.079450 2.082950 0.000000 19 O 2.079445 2.082957 2.334812 0.000000 20 C 3.003453 2.984322 1.404849 2.263530 0.000000 21 H 3.881412 3.911417 2.065964 3.321332 1.068405 22 C 3.003468 2.984313 2.263532 1.404853 1.349131 23 H 3.881448 3.911402 3.321336 2.065974 2.247083 21 22 23 21 H 0.000000 22 C 2.247087 0.000000 23 H 2.896607 1.068405 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902754 1.0385868 0.9610055 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9973722040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.312309886686E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-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 -0.000493769 -0.000656397 0.000308853 2 6 -0.000493176 0.000655194 0.000308589 3 6 -0.012534121 0.003399710 0.009154547 4 6 -0.012533679 -0.003398797 0.009151641 5 1 0.000402737 0.000090433 -0.000191318 6 1 0.000402964 -0.000090635 -0.000191562 7 1 -0.001635926 0.000406200 0.001101015 8 1 -0.001636051 -0.000406023 0.001100693 9 6 -0.002245512 -0.000109804 0.001457458 10 1 0.000786134 0.000082789 0.000236110 11 1 -0.000482305 0.000050036 -0.000928067 12 6 -0.002245558 0.000110665 0.001454318 13 1 -0.000482805 -0.000049345 -0.000928732 14 1 0.000786504 -0.000083166 0.000235299 15 6 0.001597625 0.000000184 0.000863401 16 1 0.000173012 0.000000090 0.000180875 17 1 0.000019055 -0.000000006 0.000047367 18 8 0.002804722 -0.000134165 0.000136977 19 8 0.002802132 0.000134499 0.000138536 20 6 0.012057347 0.000368856 -0.011572688 21 1 0.000445957 -0.000063299 -0.000243948 22 6 0.012058624 -0.000370178 -0.011575190 23 1 0.000446088 0.000063159 -0.000244176 ------------------------------------------------------------------- Cartesian Forces: Max 0.012534121 RMS 0.004013535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002304101 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.32031 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645583 -0.728836 1.441539 2 6 0 -0.645387 0.728494 1.441671 3 6 0 -1.165901 1.403094 0.398103 4 6 0 -1.166181 -1.403127 0.397813 5 1 0 -0.092486 -1.230414 2.231793 6 1 0 -0.092091 1.229786 2.231964 7 1 0 -1.002883 2.471147 0.267084 8 1 0 -1.003429 -2.471205 0.266654 9 6 0 -2.128420 -0.771671 -0.568945 10 1 0 -1.976458 -1.153598 -1.595724 11 1 0 -3.143176 -1.125000 -0.274481 12 6 0 -2.128460 0.772014 -0.568580 13 1 0 -3.143117 1.125148 -0.273527 14 1 0 -1.976936 1.154428 -1.595239 15 6 0 2.380133 0.000035 0.331661 16 1 0 3.427747 0.000027 0.005213 17 1 0 2.204233 0.000073 1.414702 18 8 0 1.724519 -1.167488 -0.242204 19 8 0 1.724515 1.167508 -0.242300 20 6 0 0.718324 -0.674154 -1.089344 21 1 0 0.219809 -1.449259 -1.629423 22 6 0 0.718291 0.674100 -1.089369 23 1 0 0.219716 1.449156 -1.629462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457330 0.000000 3 C 2.429941 1.347239 0.000000 4 C 1.347239 2.429953 2.806221 0.000000 5 H 1.087197 2.183417 3.383785 2.132165 0.000000 6 H 2.183420 1.087195 2.132170 3.383786 2.460200 7 H 3.427375 2.131736 1.088337 3.879917 4.288409 8 H 2.131727 3.427380 3.879932 1.088339 2.496227 9 C 2.498537 2.914181 2.567338 1.503084 3.492793 10 H 3.343145 3.813107 3.342008 2.166335 4.266748 11 H 3.056082 3.552402 3.279214 2.106619 3.949585 12 C 2.914113 2.498501 1.503083 2.567321 3.999624 13 H 3.551955 3.055796 2.106591 3.278895 4.596917 14 H 3.813293 3.343242 2.166340 3.342256 4.887207 15 C 3.304245 3.304020 3.814098 3.814391 3.352365 16 H 4.380215 4.380011 4.819186 4.819455 4.343234 17 H 2.941680 2.941371 3.789425 3.789819 2.730688 18 O 2.940202 3.470827 3.920767 2.970067 3.070200 19 O 3.471138 2.940226 2.969869 3.920974 3.895210 20 C 2.875518 3.198932 3.174549 2.508864 3.463638 21 H 3.270889 3.863002 3.763903 2.456172 3.880001 22 C 3.199043 2.875542 2.508821 3.174559 3.913394 23 H 3.863086 3.271026 2.456232 3.763785 4.710292 6 7 8 9 10 6 H 0.000000 7 H 2.496252 0.000000 8 H 4.288393 4.942353 0.000000 9 C 3.999694 3.532937 2.202782 0.000000 10 H 4.886978 4.190069 2.480187 1.106000 0.000000 11 H 4.597434 4.219765 2.585268 1.114128 1.762876 12 C 3.492763 2.202796 3.532957 1.543685 2.187718 13 H 3.949328 2.585455 4.219457 2.171360 2.881316 14 H 4.266826 2.480076 4.190415 2.187712 2.308025 15 C 3.351915 4.189912 4.190435 4.661938 4.901589 16 H 4.342809 5.079910 5.080419 5.638808 5.753197 17 H 2.730058 4.208186 4.208840 4.827248 5.279375 18 O 3.894676 4.575780 3.065994 3.886975 3.940742 19 O 3.070167 3.065558 4.576129 4.325763 4.573456 20 C 3.913164 3.833454 2.834177 2.895562 2.783548 21 H 4.710082 4.523416 2.477053 2.664191 2.216335 22 C 3.463634 2.834040 3.833545 3.234943 3.295232 23 H 3.880201 2.477116 4.523336 3.401545 3.405678 11 12 13 14 15 11 H 0.000000 12 C 2.171360 0.000000 13 H 2.250148 1.114131 0.000000 14 H 2.881025 1.105997 1.762884 0.000000 15 C 5.669219 4.661952 5.669076 4.902002 0.000000 16 H 6.672401 5.638850 6.672319 5.753667 1.097298 17 H 5.719608 4.827166 5.719272 5.279627 1.097232 18 O 4.867988 4.325927 5.380618 4.574142 1.456798 19 O 5.380618 3.886939 4.867917 3.940985 1.456798 20 C 3.972209 3.235240 4.337485 3.296069 2.288099 21 H 3.640148 3.402030 4.446942 3.406764 3.257806 22 C 4.337249 2.895652 3.972344 2.784039 2.288102 23 H 4.446492 2.664193 3.640356 2.216601 3.257815 16 17 18 19 20 16 H 0.000000 17 H 1.866452 0.000000 18 O 2.079733 2.082945 0.000000 19 O 2.079729 2.082952 2.334997 0.000000 20 C 2.998924 2.988772 1.404797 2.263101 0.000000 21 H 3.881150 3.912186 2.065896 3.322006 1.068171 22 C 2.998938 2.988764 2.263103 1.404800 1.348254 23 H 3.881184 3.912171 3.322009 2.065905 2.246949 21 22 23 21 H 0.000000 22 C 2.246953 0.000000 23 H 2.898414 1.068170 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829406 1.0324753 0.9565396 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5374128593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.337516671619E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521207 -0.000483205 0.000341670 2 6 -0.000520874 0.000482012 0.000341332 3 6 -0.011474727 0.002765951 0.008307935 4 6 -0.011474447 -0.002765278 0.008305642 5 1 0.000313075 0.000067672 -0.000154592 6 1 0.000313230 -0.000067834 -0.000154797 7 1 -0.001592939 0.000353609 0.001076204 8 1 -0.001593049 -0.000353437 0.001075896 9 6 -0.002331878 -0.000084203 0.001411691 10 1 0.000728023 0.000084286 0.000241058 11 1 -0.000441189 0.000027294 -0.000868354 12 6 -0.002331974 0.000085163 0.001408777 13 1 -0.000441645 -0.000026642 -0.000868946 14 1 0.000728347 -0.000084609 0.000240311 15 6 0.001519011 0.000000222 0.000830816 16 1 0.000171318 0.000000088 0.000196118 17 1 -0.000003935 -0.000000007 0.000042508 18 8 0.002875197 -0.000057194 -0.000131903 19 8 0.002872783 0.000057461 -0.000130446 20 6 0.011082463 0.000249452 -0.010408176 21 1 0.000520408 -0.000043160 -0.000346159 22 6 0.011083461 -0.000250674 -0.010410193 23 1 0.000520547 0.000043033 -0.000346393 ------------------------------------------------------------------- Cartesian Forces: Max 0.011474727 RMS 0.003664626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271719 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57818 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646264 -0.729367 1.442003 2 6 0 -0.646069 0.729024 1.442134 3 6 0 -1.179831 1.406243 0.408136 4 6 0 -1.180111 -1.406276 0.407844 5 1 0 -0.088264 -1.229582 2.229816 6 1 0 -0.087867 1.228952 2.229985 7 1 0 -1.026349 2.476394 0.282924 8 1 0 -1.026896 -2.476449 0.282489 9 6 0 -2.131376 -0.771733 -0.567182 10 1 0 -1.965888 -1.152476 -1.592577 11 1 0 -3.150083 -1.124897 -0.286918 12 6 0 -2.131417 0.772078 -0.566820 13 1 0 -3.150031 1.125055 -0.285972 14 1 0 -1.966362 1.153302 -1.592104 15 6 0 2.382008 0.000035 0.332697 16 1 0 3.430327 0.000029 0.008288 17 1 0 2.203979 0.000073 1.415320 18 8 0 1.727295 -1.167526 -0.242441 19 8 0 1.727289 1.167546 -0.242536 20 6 0 0.731788 -0.673825 -1.101861 21 1 0 0.227891 -1.449902 -1.635131 22 6 0 0.731756 0.673769 -1.101889 23 1 0 0.227801 1.449797 -1.635173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458391 0.000000 3 C 2.431955 1.346358 0.000000 4 C 1.346359 2.431967 2.812519 0.000000 5 H 1.087304 2.183512 3.384909 2.131416 0.000000 6 H 2.183515 1.087302 2.131420 3.384911 2.458534 7 H 3.429990 2.131122 1.088327 3.887721 4.290064 8 H 2.131114 3.429995 3.887734 1.088329 2.495554 9 C 2.498835 2.914749 2.569099 1.502740 3.493871 10 H 3.336031 3.806762 3.341823 2.164150 4.259356 11 H 3.068341 3.563247 3.282021 2.107761 3.964801 12 C 2.914685 2.498802 1.502738 2.569082 4.000287 13 H 3.562811 3.068064 2.107734 3.281707 4.609547 14 H 3.806955 3.336133 2.164156 3.342068 4.879801 15 C 3.306512 3.306285 3.830119 3.830411 3.348621 16 H 4.382483 4.382277 4.836412 4.836681 4.339079 17 H 2.942224 2.941914 3.800250 3.800643 2.725771 18 O 2.943317 3.473838 3.936867 2.988793 3.067924 19 O 3.474148 2.943339 2.988594 3.937071 3.892940 20 C 2.893676 3.215336 3.203289 2.543827 3.475835 21 H 3.279035 3.870540 3.783409 2.481556 3.884110 22 C 3.215450 2.893701 2.543788 3.203298 3.923702 23 H 3.870628 3.279174 2.481620 3.783291 4.713503 6 7 8 9 10 6 H 0.000000 7 H 2.495577 0.000000 8 H 4.290048 4.952843 0.000000 9 C 4.000352 3.534699 2.201789 0.000000 10 H 4.879564 4.191531 2.480018 1.106249 0.000000 11 H 4.610051 4.219509 2.580473 1.114017 1.762902 12 C 3.493845 2.201802 3.534717 1.543812 2.187118 13 H 3.964553 2.580656 4.219204 2.171299 2.880374 14 H 4.259440 2.479904 4.191872 2.187111 2.305778 15 C 3.348166 4.213280 4.213802 4.666482 4.892767 16 H 4.338649 5.105856 5.106366 5.644407 5.745449 17 H 2.725138 4.224866 4.225520 4.829213 5.269118 18 O 3.892404 4.597468 3.094253 3.892487 3.932264 19 O 3.067885 3.093818 4.597814 4.330762 4.565597 20 C 3.923467 3.864266 2.873822 2.914306 2.783410 21 H 4.713287 4.546190 2.511087 2.677045 2.214259 22 C 3.475829 2.873690 3.864355 3.251603 3.294425 23 H 3.884310 2.511153 4.546109 3.411967 3.403808 11 12 13 14 15 11 H 0.000000 12 C 2.171299 0.000000 13 H 2.249951 1.114021 0.000000 14 H 2.880086 1.106246 1.762910 0.000000 15 C 5.679210 4.666496 5.679074 4.893180 0.000000 16 H 6.682395 5.644449 6.682319 5.745916 1.097367 17 H 5.729672 4.829133 5.729345 5.269371 1.097162 18 O 4.877767 4.330929 5.389446 4.566283 1.456926 19 O 5.389436 3.892450 4.877699 3.932505 1.456926 20 C 3.992057 3.251899 4.355475 3.295261 2.288071 21 H 3.651577 3.412450 4.456567 3.404889 3.258049 22 C 4.355233 2.914399 3.992199 2.783901 2.288075 23 H 4.456112 2.677048 3.651787 2.214524 3.258057 16 17 18 19 20 16 H 0.000000 17 H 1.866459 0.000000 18 O 2.079992 2.082951 0.000000 19 O 2.079988 2.082957 2.335073 0.000000 20 C 2.994766 2.992939 1.404770 2.262766 0.000000 21 H 3.880557 3.913131 2.065801 3.322431 1.067982 22 C 2.994779 2.992932 2.262768 1.404773 1.347594 23 H 3.880589 3.913117 3.322434 2.065810 2.246819 21 22 23 21 H 0.000000 22 C 2.246822 0.000000 23 H 2.899699 1.067981 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758798 1.0261997 0.9519873 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0720232153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.360610287004E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000568421 -0.000356603 0.000364332 2 6 -0.000568300 0.000355450 0.000363958 3 6 -0.010452025 0.002208525 0.007501466 4 6 -0.010451877 -0.002208037 0.007499688 5 1 0.000236900 0.000049055 -0.000122802 6 1 0.000236995 -0.000049184 -0.000122971 7 1 -0.001518478 0.000297022 0.001028908 8 1 -0.001518574 -0.000296860 0.001028621 9 6 -0.002362785 -0.000060932 0.001346410 10 1 0.000660714 0.000081872 0.000242494 11 1 -0.000398509 0.000010892 -0.000797911 12 6 -0.002362901 0.000061939 0.001343724 13 1 -0.000398916 -0.000010288 -0.000798438 14 1 0.000661000 -0.000082149 0.000241814 15 6 0.001428530 0.000000243 0.000796055 16 1 0.000167951 0.000000086 0.000210516 17 1 -0.000028279 -0.000000008 0.000037168 18 8 0.002923324 -0.000002969 -0.000381398 19 8 0.002921088 0.000003181 -0.000380046 20 6 0.010132866 0.000169333 -0.009290544 21 1 0.000562967 -0.000029316 -0.000409333 22 6 0.010133626 -0.000170452 -0.009292150 23 1 0.000563106 0.000029201 -0.000409560 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452025 RMS 0.003330867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387775 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.83605 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647086 -0.729789 1.442548 2 6 0 -0.646890 0.729443 1.442679 3 6 0 -1.193727 1.408977 0.418047 4 6 0 -1.194007 -1.409009 0.417753 5 1 0 -0.084799 -1.228934 2.228116 6 1 0 -0.084401 1.228302 2.228282 7 1 0 -1.050663 2.481319 0.299371 8 1 0 -1.051212 -2.481372 0.298932 9 6 0 -2.134633 -0.771772 -0.565344 10 1 0 -1.955437 -1.151319 -1.589152 11 1 0 -3.156979 -1.125009 -0.299348 12 6 0 -2.134674 0.772118 -0.564986 13 1 0 -3.156934 1.125176 -0.298410 14 1 0 -1.955907 1.152141 -1.588689 15 6 0 2.383935 0.000035 0.333786 16 1 0 3.433098 0.000030 0.011892 17 1 0 2.203293 0.000073 1.415912 18 8 0 1.730382 -1.167522 -0.242949 19 8 0 1.730374 1.167542 -0.243043 20 6 0 0.745261 -0.673574 -1.114089 21 1 0 0.237291 -1.450352 -1.642142 22 6 0 0.745230 0.673517 -1.114118 23 1 0 0.237203 1.450245 -1.642189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459232 0.000000 3 C 2.433667 1.345610 0.000000 4 C 1.345611 2.433678 2.817986 0.000000 5 H 1.087395 2.183598 3.385948 2.130770 0.000000 6 H 2.183601 1.087394 2.130774 3.385949 2.457236 7 H 3.432337 2.130552 1.088333 3.894767 4.291728 8 H 2.130545 3.432342 3.894780 1.088334 2.494856 9 C 2.499238 2.915336 2.570608 1.502441 3.494887 10 H 3.328765 3.800206 3.341282 2.161909 4.251687 11 H 3.080579 3.574101 3.284828 2.109064 3.979593 12 C 2.915276 2.499208 1.502439 2.570592 4.000951 13 H 3.573677 3.080311 2.109037 3.284520 4.622032 14 H 3.800405 3.328873 2.161915 3.341526 4.872224 15 C 3.308940 3.308713 3.846022 3.846313 3.345669 16 H 4.384897 4.384690 4.853618 4.853887 4.335621 17 H 2.942459 2.942149 3.810576 3.810968 2.721305 18 O 2.947010 3.477246 3.952933 3.007806 3.066727 19 O 3.477556 2.947028 3.007607 3.953134 3.891603 20 C 2.911733 3.231657 3.231739 2.578404 3.488232 21 H 3.288867 3.879356 3.803676 2.508683 3.889944 22 C 3.231773 2.911759 2.578370 3.231747 3.934310 23 H 3.879448 3.289010 2.508752 3.803558 4.718150 6 7 8 9 10 6 H 0.000000 7 H 2.494877 0.000000 8 H 4.291713 4.962691 0.000000 9 C 4.001011 3.536286 2.200797 0.000000 10 H 4.871979 4.192993 2.480226 1.106504 0.000000 11 H 4.622523 4.219079 2.575250 1.113877 1.762949 12 C 3.494863 2.200809 3.536303 1.543889 2.186470 13 H 3.979355 2.575431 4.218776 2.171351 2.879591 14 H 4.251777 2.480111 4.193329 2.186463 2.303461 15 C 3.345211 4.237265 4.237786 4.671357 4.884000 16 H 4.335187 5.132597 5.133107 5.650532 5.738054 17 H 2.720668 4.241635 4.242289 4.831016 5.258436 18 O 3.891066 4.619779 3.123637 3.898577 3.924002 19 O 3.066683 3.123201 4.620122 4.336254 4.557887 20 C 3.934071 3.895710 2.914117 2.933353 2.783469 21 H 4.717929 4.570156 2.547746 2.691837 2.213659 22 C 3.488225 2.913989 3.895798 3.268582 3.293826 23 H 3.890145 2.547816 4.570073 3.423822 3.402737 11 12 13 14 15 11 H 0.000000 12 C 2.171350 0.000000 13 H 2.250185 1.113880 0.000000 14 H 2.879304 1.106501 1.762956 0.000000 15 C 5.689315 4.671373 5.689187 4.884412 0.000000 16 H 6.692660 5.650575 6.692591 5.738519 1.097434 17 H 5.739376 4.830938 5.739058 5.258691 1.097100 18 O 4.887872 4.336423 5.398648 4.558572 1.457032 19 O 5.398627 3.898538 4.887805 3.924241 1.457033 20 C 4.011867 3.268878 4.373553 3.294661 2.288087 21 H 3.664698 3.424303 4.467631 3.403813 3.258220 22 C 4.373304 2.933448 4.012015 2.783961 2.288090 23 H 4.467171 2.691843 3.664911 2.213923 3.258227 16 17 18 19 20 16 H 0.000000 17 H 1.866466 0.000000 18 O 2.080231 2.082964 0.000000 19 O 2.080228 2.082970 2.335064 0.000000 20 C 2.990993 2.996758 1.404754 2.262493 0.000000 21 H 3.879771 3.914153 2.065686 3.322671 1.067829 22 C 2.991006 2.996752 2.262495 1.404757 1.347091 23 H 3.879801 3.914139 3.322673 2.065694 2.246690 21 22 23 21 H 0.000000 22 C 2.246693 0.000000 23 H 2.900596 1.067828 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691033 1.0197671 0.9473440 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6023484817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.381658472646E-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=1.18D-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 -0.000632675 -0.000264184 0.000382079 2 6 -0.000632713 0.000263095 0.000381697 3 6 -0.009479099 0.001733155 0.006742571 4 6 -0.009479048 -0.001732800 0.006741210 5 1 0.000173268 0.000034484 -0.000095870 6 1 0.000173315 -0.000034586 -0.000096006 7 1 -0.001421760 0.000240848 0.000965775 8 1 -0.001421845 -0.000240701 0.000965514 9 6 -0.002351285 -0.000042072 0.001272070 10 1 0.000588623 0.000076695 0.000240740 11 1 -0.000356888 0.000000111 -0.000721698 12 6 -0.002351393 0.000043082 0.001269618 13 1 -0.000357247 0.000000441 -0.000722168 14 1 0.000588875 -0.000076934 0.000240129 15 6 0.001331133 0.000000251 0.000760948 16 1 0.000163233 0.000000083 0.000223807 17 1 -0.000052625 -0.000000009 0.000031553 18 8 0.002954869 0.000031043 -0.000605451 19 8 0.002952803 -0.000030884 -0.000604210 20 6 0.009223896 0.000115203 -0.008243218 21 1 0.000580985 -0.000019935 -0.000442196 22 6 0.009224464 -0.000116217 -0.008244483 23 1 0.000581117 0.000019832 -0.000442410 ------------------------------------------------------------------- Cartesian Forces: Max 0.009479099 RMS 0.003017260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593808 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.09392 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648097 -0.730122 1.443183 2 6 0 -0.647901 0.729776 1.443313 3 6 0 -1.207592 1.411319 0.427838 4 6 0 -1.207872 -1.411350 0.427542 5 1 0 -0.082054 -1.228444 2.226678 6 1 0 -0.081655 1.227811 2.226842 7 1 0 -1.075551 2.485851 0.316235 8 1 0 -1.076102 -2.485901 0.315791 9 6 0 -2.138181 -0.771787 -0.563431 10 1 0 -1.945240 -1.150163 -1.585451 11 1 0 -3.163851 -1.125286 -0.311639 12 6 0 -2.138221 0.772135 -0.563077 13 1 0 -3.163812 1.125463 -0.310709 14 1 0 -1.945705 1.150981 -1.584999 15 6 0 2.385906 0.000036 0.334933 16 1 0 3.436066 0.000031 0.016091 17 1 0 2.202099 0.000073 1.416470 18 8 0 1.733813 -1.167487 -0.243751 19 8 0 1.733802 1.167507 -0.243843 20 6 0 0.758749 -0.673381 -1.126021 21 1 0 0.247830 -1.450659 -1.650232 22 6 0 0.758718 0.673323 -1.126052 23 1 0 0.247744 1.450550 -1.650282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459898 0.000000 3 C 2.435104 1.344970 0.000000 4 C 1.344970 2.435114 2.822669 0.000000 5 H 1.087472 2.183683 3.386889 2.130214 0.000000 6 H 2.183686 1.087471 2.130218 3.386889 2.456256 7 H 3.434416 2.130021 1.088351 3.901035 4.293346 8 H 2.130014 3.434420 3.901047 1.088353 2.494157 9 C 2.499717 2.915930 2.571879 1.502180 3.495841 10 H 3.321390 3.793503 3.340456 2.159646 4.243810 11 H 3.092664 3.584845 3.287573 2.110468 3.993892 12 C 2.915875 2.499690 1.502178 2.571864 4.001610 13 H 3.584433 3.092405 2.110441 3.287270 4.634269 14 H 3.793708 3.321503 2.159653 3.340698 4.864540 15 C 3.311574 3.311347 3.861811 3.862102 3.343455 16 H 4.387494 4.387286 4.870814 4.871083 4.332783 17 H 2.942366 2.942055 3.820340 3.820732 2.717176 18 O 2.951360 3.481142 3.969022 3.027146 3.066612 19 O 3.481451 2.951376 3.026946 3.969221 3.891195 20 C 2.929717 3.247921 3.259900 2.612614 3.500805 21 H 3.300162 3.889299 3.824597 2.537274 3.897260 22 C 3.248039 2.929745 2.612583 3.259907 3.945177 23 H 3.889394 3.300307 2.537346 3.824480 4.724045 6 7 8 9 10 6 H 0.000000 7 H 2.494176 0.000000 8 H 4.293332 4.971752 0.000000 9 C 4.001665 3.537683 2.199825 0.000000 10 H 4.864287 4.194444 2.480790 1.106760 0.000000 11 H 4.634748 4.218475 2.569754 1.113714 1.763016 12 C 3.495820 2.199836 3.537698 1.543923 2.185799 13 H 3.993662 2.569931 4.218174 2.171485 2.878951 14 H 4.243904 2.480672 4.194774 2.185792 2.301144 15 C 3.342994 4.261609 4.262130 4.676552 4.875414 16 H 4.332346 5.159852 5.160363 5.657188 5.731172 17 H 2.716537 4.258239 4.258892 4.832577 5.247379 18 O 3.890656 4.642519 3.153875 3.905267 3.916106 19 O 3.066563 3.153440 4.642860 4.342264 4.550479 20 C 3.944934 3.927532 2.954781 2.952692 2.783873 21 H 4.723819 4.595045 2.586459 2.708330 2.214509 22 C 3.500798 2.954656 3.927617 3.285865 3.293560 23 H 3.897462 2.586532 4.594961 3.436956 3.402512 11 12 13 14 15 11 H 0.000000 12 C 2.171484 0.000000 13 H 2.250749 1.113718 0.000000 14 H 2.878666 1.106758 1.763024 0.000000 15 C 5.699492 4.676568 5.699370 4.875825 0.000000 16 H 6.703182 5.657231 6.703118 5.731635 1.097495 17 H 5.748583 4.832501 5.748274 5.247636 1.097045 18 O 4.898316 4.342436 5.408219 4.551164 1.457124 19 O 5.408188 3.905227 4.898251 3.916343 1.457125 20 C 4.031652 3.286162 4.391704 3.294394 2.288126 21 H 3.679302 3.437435 4.479959 3.403584 3.258338 22 C 4.391447 2.952790 4.031806 2.784366 2.288129 23 H 4.479495 2.708338 3.679519 2.214774 3.258344 16 17 18 19 20 16 H 0.000000 17 H 1.866477 0.000000 18 O 2.080452 2.082983 0.000000 19 O 2.080449 2.082989 2.334994 0.000000 20 C 2.987630 3.000177 1.404739 2.262264 0.000000 21 H 3.878915 3.915156 2.065556 3.322775 1.067706 22 C 2.987642 3.000172 2.262266 1.404742 1.346704 23 H 3.878943 3.915144 3.322777 2.065563 2.246566 21 22 23 21 H 0.000000 22 C 2.246569 0.000000 23 H 2.901209 1.067705 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626104 1.0131804 0.9426009 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1288762203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.400757884476E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710360 -0.000196716 0.000397942 2 6 -0.000710512 0.000195714 0.000397582 3 6 -0.008561329 0.001337921 0.006033671 4 6 -0.008561351 -0.001337661 0.006032640 5 1 0.000120469 0.000023510 -0.000073206 6 1 0.000120479 -0.000023590 -0.000073311 7 1 -0.001310788 0.000188277 0.000892371 8 1 -0.001310861 -0.000188144 0.000892138 9 6 -0.002308656 -0.000028221 0.001196555 10 1 0.000515194 0.000069887 0.000236141 11 1 -0.000317846 -0.000006271 -0.000643396 12 6 -0.002308743 0.000029196 0.001194342 13 1 -0.000318157 0.000006767 -0.000643815 14 1 0.000515419 -0.000070094 0.000235599 15 6 0.001230879 0.000000248 0.000726569 16 1 0.000157376 0.000000079 0.000235684 17 1 -0.000075868 -0.000000009 0.000025778 18 8 0.002972480 0.000048939 -0.000800802 19 8 0.002970577 -0.000048827 -0.000799672 20 6 0.008364754 0.000078363 -0.007278231 21 1 0.000580777 -0.000013576 -0.000452582 22 6 0.008365169 -0.000079273 -0.007279220 23 1 0.000580898 0.000013483 -0.000452777 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561351 RMS 0.002726133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002846751 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.35179 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649353 -0.730386 1.443917 2 6 0 -0.649157 0.730038 1.444047 3 6 0 -1.221421 1.413300 0.437503 4 6 0 -1.221701 -1.413331 0.437205 5 1 0 -0.080000 -1.228086 2.225496 6 1 0 -0.079601 1.227451 2.225659 7 1 0 -1.100758 2.489942 0.333339 8 1 0 -1.101311 -2.489990 0.332891 9 6 0 -2.142015 -0.771785 -0.561440 10 1 0 -1.935423 -1.149032 -1.581479 11 1 0 -3.170695 -1.125683 -0.323668 12 6 0 -2.142056 0.772134 -0.561089 13 1 0 -3.170663 1.125870 -0.322745 14 1 0 -1.935884 1.149847 -1.581039 15 6 0 2.387917 0.000036 0.336145 16 1 0 3.439236 0.000033 0.020957 17 1 0 2.200324 0.000073 1.416986 18 8 0 1.737622 -1.167433 -0.244868 19 8 0 1.737609 1.167454 -0.244959 20 6 0 0.772254 -0.673233 -1.137657 21 1 0 0.259361 -1.450861 -1.659209 22 6 0 0.772225 0.673173 -1.137690 23 1 0 0.259278 1.450751 -1.659263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460424 0.000000 3 C 2.436292 1.344419 0.000000 4 C 1.344420 2.436301 2.826630 0.000000 5 H 1.087536 2.183770 3.387725 2.129737 0.000000 6 H 2.183773 1.087534 2.129740 3.387726 2.455537 7 H 3.436228 2.129525 1.088379 3.906527 4.294874 8 H 2.129519 3.436232 3.906538 1.088380 2.493478 9 C 2.500242 2.916517 2.572931 1.501949 3.496731 10 H 3.313950 3.786712 3.339406 2.157392 4.235789 11 H 3.104478 3.595368 3.290211 2.111930 4.007633 12 C 2.916467 2.500217 1.501948 2.572917 4.002251 13 H 3.594967 3.104228 2.111904 3.289912 4.646164 14 H 3.786924 3.314068 2.157400 3.339648 4.856807 15 C 3.314466 3.314237 3.877487 3.877778 3.341938 16 H 4.390317 4.390109 4.888002 4.888271 4.330508 17 H 2.941930 2.941620 3.829483 3.829874 2.713290 18 O 2.956459 3.485619 3.985191 3.046847 3.067593 19 O 3.485926 2.956472 3.046646 3.985387 3.891717 20 C 2.947670 3.264165 3.287779 2.646468 3.513546 21 H 3.312738 3.900246 3.846080 2.567081 3.905858 22 C 3.264284 2.947698 2.646439 3.287785 3.956273 23 H 3.900345 3.312886 2.567157 3.845964 4.731028 6 7 8 9 10 6 H 0.000000 7 H 2.493495 0.000000 8 H 4.294861 4.979933 0.000000 9 C 4.002301 3.538885 2.198891 0.000000 10 H 4.856547 4.195870 2.481678 1.107013 0.000000 11 H 4.646630 4.217706 2.564128 1.113536 1.763104 12 C 3.496712 2.198901 3.538899 1.543919 2.185126 13 H 4.007411 2.564302 4.217408 2.171679 2.878439 14 H 4.235888 2.481558 4.196195 2.185118 2.298879 15 C 3.341475 4.286082 4.286602 4.682056 4.867125 16 H 4.330067 5.187368 5.187879 5.664385 5.724955 17 H 2.712650 4.274446 4.275099 4.833823 5.235994 18 O 3.891179 4.665524 3.184730 3.912587 3.908724 19 O 3.067541 3.184295 4.665862 4.348826 4.543517 20 C 3.956027 3.959505 2.995558 2.972323 2.784758 21 H 4.730798 4.620617 2.626724 2.726325 2.216804 22 C 3.513537 2.995437 3.959589 3.303447 3.293742 23 H 3.906061 2.626800 4.620532 3.451244 3.403180 11 12 13 14 15 11 H 0.000000 12 C 2.171677 0.000000 13 H 2.251554 1.113540 0.000000 14 H 2.878156 1.107010 1.763111 0.000000 15 C 5.709708 4.682074 5.709593 4.867537 0.000000 16 H 6.713956 5.664428 6.713897 5.725415 1.097550 17 H 5.757174 4.833748 5.756873 5.236253 1.096999 18 O 4.909127 4.349001 5.418170 4.544203 1.457204 19 O 5.418129 3.912545 4.909065 3.908959 1.457205 20 C 4.051437 3.303743 4.409927 3.294574 2.288176 21 H 3.695227 3.451721 4.493412 3.404247 3.258419 22 C 4.409664 2.972422 4.051597 2.785252 2.288179 23 H 4.492944 2.726336 3.695447 2.217069 3.258424 16 17 18 19 20 16 H 0.000000 17 H 1.866493 0.000000 18 O 2.080657 2.083008 0.000000 19 O 2.080654 2.083013 2.334886 0.000000 20 C 2.984706 3.003152 1.404721 2.262066 0.000000 21 H 3.878100 3.916059 2.065417 3.322783 1.067606 22 C 2.984716 3.003148 2.262068 1.404723 1.346406 23 H 3.878125 3.916048 3.322785 2.065423 2.246447 21 22 23 21 H 0.000000 22 C 2.246449 0.000000 23 H 2.901612 1.067605 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563939 1.0064401 0.9377472 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6516299512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.418023190938E-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=3.83D-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 -0.000797078 -0.000147420 0.000413788 2 6 -0.000797302 0.000146521 0.000413466 3 6 -0.007700322 0.001016563 0.005374613 4 6 -0.007700390 -0.001016365 0.005373838 5 1 0.000076582 0.000015576 -0.000054000 6 1 0.000076565 -0.000015640 -0.000054077 7 1 -0.001192156 0.000141369 0.000813144 8 1 -0.001192218 -0.000141253 0.000812939 9 6 -0.002244098 -0.000018946 0.001124944 10 1 0.000442962 0.000062398 0.000229047 11 1 -0.000282221 -0.000009532 -0.000565631 12 6 -0.002244152 0.000019860 0.001122968 13 1 -0.000282487 0.000009972 -0.000566003 14 1 0.000443162 -0.000062579 0.000228571 15 6 0.001130986 0.000000237 0.000693296 16 1 0.000150519 0.000000075 0.000245817 17 1 -0.000097136 -0.000000010 0.000019885 18 8 0.002976811 0.000055148 -0.000965941 19 8 0.002975065 -0.000055076 -0.000964921 20 6 0.007560825 0.000053165 -0.006400509 21 1 0.000567428 -0.000009217 -0.000446890 22 6 0.007561120 -0.000053980 -0.006401279 23 1 0.000567535 0.000009132 -0.000447064 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700390 RMS 0.002458260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003115060 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.60967 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650912 -0.730593 1.444767 2 6 0 -0.650717 0.730243 1.444896 3 6 0 -1.235200 1.414953 0.447029 4 6 0 -1.235480 -1.414984 0.446731 5 1 0 -0.078632 -1.227832 2.224572 6 1 0 -0.078234 1.227196 2.224733 7 1 0 -1.126045 2.493569 0.350514 8 1 0 -1.126600 -2.493615 0.350062 9 6 0 -2.146136 -0.771768 -0.559357 10 1 0 -1.926107 -1.147945 -1.577247 11 1 0 -3.177520 -1.126165 -0.335313 12 6 0 -2.146177 0.772119 -0.559010 13 1 0 -3.177494 1.126361 -0.334397 14 1 0 -1.926564 1.148757 -1.576817 15 6 0 2.389963 0.000037 0.337429 16 1 0 3.442615 0.000035 0.026557 17 1 0 2.197903 0.000073 1.417449 18 8 0 1.741845 -1.167370 -0.246321 19 8 0 1.741829 1.167390 -0.246411 20 6 0 0.785782 -0.673117 -1.149000 21 1 0 0.271759 -1.450987 -1.668911 22 6 0 0.785753 0.673056 -1.149034 23 1 0 0.271678 1.450874 -1.668969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460836 0.000000 3 C 2.437261 1.343944 0.000000 4 C 1.343945 2.437269 2.829938 0.000000 5 H 1.087587 2.183857 3.388454 2.129329 0.000000 6 H 2.183860 1.087586 2.129331 3.388455 2.455028 7 H 3.437785 2.129067 1.088413 3.911269 4.296277 8 H 2.129062 3.437788 3.911279 1.088414 2.492836 9 C 2.500781 2.917079 2.573785 1.501744 3.497546 10 H 3.306490 3.779889 3.338187 2.155171 4.227691 11 H 3.115912 3.605569 3.292711 2.113416 4.020752 12 C 2.917034 2.500759 1.501743 2.573773 4.002858 13 H 3.605180 3.115670 2.113391 3.292418 4.657627 14 H 3.780107 3.306613 2.155179 3.338429 4.849080 15 C 3.317670 3.317441 3.893046 3.893336 3.341097 16 H 4.393415 4.393206 4.905176 4.905446 4.328754 17 H 2.941150 2.940839 3.837941 3.838332 2.709577 18 O 2.962404 3.490774 4.001490 3.066936 3.069708 19 O 3.491079 2.962414 3.066733 4.001684 3.893190 20 C 2.965640 3.280434 3.315376 2.679967 3.526458 21 H 3.326452 3.912099 3.868041 2.597885 3.915582 22 C 3.280554 2.965668 2.679940 3.315382 3.967588 23 H 3.912202 3.326601 2.597965 3.867926 4.738971 6 7 8 9 10 6 H 0.000000 7 H 2.492851 0.000000 8 H 4.296265 4.987184 0.000000 9 C 4.002903 3.539899 2.198011 0.000000 10 H 4.848812 4.197260 2.482853 1.107258 0.000000 11 H 4.658080 4.216797 2.558502 1.113349 1.763210 12 C 3.497529 2.198020 3.539911 1.543888 2.184464 13 H 4.020538 2.558672 4.216500 2.171912 2.878040 14 H 4.227795 2.482731 4.197580 2.184457 2.296702 15 C 3.340633 4.310474 4.310994 4.687868 4.859249 16 H 4.328312 5.214914 5.215426 5.672136 5.719548 17 H 2.708937 4.290047 4.290700 4.834685 5.224328 18 O 3.892652 4.688654 3.215987 3.920573 3.902001 19 O 3.069651 3.215552 4.688990 4.355979 4.537142 20 C 3.967340 3.991432 3.036215 2.992249 2.786252 21 H 4.738736 4.646661 2.668095 2.745663 2.220552 22 C 3.526449 3.036097 3.991514 3.321327 3.294479 23 H 3.915786 2.668174 4.646575 3.466584 3.404781 11 12 13 14 15 11 H 0.000000 12 C 2.171909 0.000000 13 H 2.252525 1.113352 0.000000 14 H 2.877758 1.107256 1.763217 0.000000 15 C 5.719945 4.687886 5.719837 4.859660 0.000000 16 H 6.724988 5.672178 6.724935 5.720005 1.097597 17 H 5.765046 4.834612 5.764753 5.224588 1.096964 18 O 4.920342 4.356157 5.428522 4.537828 1.457278 19 O 5.428471 3.920530 4.920281 3.902235 1.457279 20 C 4.071253 3.321623 4.428234 3.295311 2.288231 21 H 3.712347 3.467059 4.507882 3.405844 3.258474 22 C 4.427964 2.992349 4.071418 2.786745 2.288234 23 H 4.507409 2.745677 3.712571 2.220819 3.258480 16 17 18 19 20 16 H 0.000000 17 H 1.866518 0.000000 18 O 2.080845 2.083036 0.000000 19 O 2.080842 2.083042 2.334760 0.000000 20 C 2.982253 3.005650 1.404696 2.261894 0.000000 21 H 3.877423 3.916787 2.065273 3.322727 1.067524 22 C 2.982263 3.005646 2.261895 1.404698 1.346174 23 H 3.877446 3.916777 3.322727 2.065279 2.246333 21 22 23 21 H 0.000000 22 C 2.246335 0.000000 23 H 2.901861 1.067523 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504419 0.9995455 0.9327712 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1703275633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.433579797838E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000887979 -0.000111376 0.000430801 2 6 -0.000888242 0.000110588 0.000430533 3 6 -0.006896114 0.000760577 0.004764194 4 6 -0.006896211 -0.000760418 0.004763610 5 1 0.000039860 0.000010074 -0.000037430 6 1 0.000039826 -0.000010124 -0.000037485 7 1 -0.001071054 0.000101240 0.000731542 8 1 -0.001071106 -0.000101139 0.000731366 9 6 -0.002164821 -0.000013312 0.001059802 10 1 0.000373695 0.000054900 0.000219765 11 1 -0.000250385 -0.000010748 -0.000490252 12 6 -0.002164843 0.000014145 0.001058063 13 1 -0.000250609 0.000011134 -0.000490581 14 1 0.000373874 -0.000055057 0.000219353 15 6 0.001033938 0.000000221 0.000660924 16 1 0.000142738 0.000000070 0.000253870 17 1 -0.000115765 -0.000000010 0.000013854 18 8 0.002967389 0.000053730 -0.001100446 19 8 0.002965792 -0.000053691 -0.001099531 20 6 0.006814982 0.000035896 -0.005610526 21 1 0.000544880 -0.000006177 -0.000430075 22 6 0.006815180 -0.000036623 -0.005611125 23 1 0.000544972 0.000006100 -0.000430227 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896211 RMS 0.002213531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003375296 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.86754 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652836 -0.730754 1.445753 2 6 0 -0.652641 0.730403 1.445881 3 6 0 -1.248906 1.416316 0.456398 4 6 0 -1.249186 -1.416347 0.456098 5 1 0 -0.077962 -1.227657 2.223920 6 1 0 -0.077565 1.227020 2.224079 7 1 0 -1.151187 2.496727 0.367597 8 1 0 -1.151743 -2.496770 0.367140 9 6 0 -2.150549 -0.771742 -0.557169 10 1 0 -1.917412 -1.146911 -1.572767 11 1 0 -3.184337 -1.126700 -0.346453 12 6 0 -2.150590 0.772095 -0.556825 13 1 0 -3.184317 1.126906 -0.345545 14 1 0 -1.917865 1.147720 -1.572347 15 6 0 2.392040 0.000037 0.338790 16 1 0 3.446206 0.000036 0.032953 17 1 0 2.194775 0.000072 1.417848 18 8 0 1.746517 -1.167305 -0.248127 19 8 0 1.746499 1.167326 -0.248215 20 6 0 0.799334 -0.673028 -1.160055 21 1 0 0.284914 -1.451056 -1.679198 22 6 0 0.799305 0.672965 -1.160090 23 1 0 0.284835 1.450942 -1.679259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461157 0.000000 3 C 2.438039 1.343535 0.000000 4 C 1.343535 2.438046 2.832663 0.000000 5 H 1.087629 2.183941 3.389076 2.128981 0.000000 6 H 2.183943 1.087628 2.128983 3.389077 2.454678 7 H 3.439100 2.128649 1.088449 3.915301 4.297532 8 H 2.128644 3.439103 3.915310 1.088450 2.492245 9 C 2.501304 2.917598 2.574467 1.501560 3.498275 10 H 3.299061 3.773088 3.336847 2.153002 4.219589 11 H 3.126864 3.615353 3.295057 2.114899 4.033185 12 C 2.917557 2.501284 1.501558 2.574455 4.003416 13 H 3.614975 3.126628 2.114873 3.294768 4.668571 14 H 3.773313 3.299189 2.153011 3.337088 4.841415 15 C 3.321248 3.321019 3.908473 3.908763 3.340937 16 H 4.396840 4.396630 4.922319 4.922590 4.327509 17 H 2.940030 2.939719 3.845656 3.846046 2.705995 18 O 2.969292 3.496701 4.017961 3.087424 3.073009 19 O 3.497005 2.969300 3.087220 4.018152 3.895646 20 C 2.983683 3.296779 3.342688 2.713099 3.539569 21 H 3.341186 3.924779 3.890398 2.629478 3.926311 22 C 3.296901 2.983711 2.713074 3.342694 3.979131 23 H 3.924885 3.341338 2.629561 3.890284 4.747770 6 7 8 9 10 6 H 0.000000 7 H 2.492258 0.000000 8 H 4.297522 4.993497 0.000000 9 C 4.003456 3.540735 2.197199 0.000000 10 H 4.841140 4.198596 2.484272 1.107495 0.000000 11 H 4.669012 4.215779 2.552988 1.113155 1.763336 12 C 3.498260 2.197207 3.540746 1.543837 2.183825 13 H 4.032977 2.553154 4.215484 2.172170 2.877736 14 H 4.219698 2.484149 4.198911 2.183818 2.294631 15 C 3.340472 4.334599 4.335117 4.693985 4.851898 16 H 4.327065 5.242278 5.242791 5.680454 5.715088 17 H 2.705354 4.304855 4.305507 4.835104 5.212431 18 O 3.895109 4.711787 3.247451 3.929262 3.896083 19 O 3.072949 3.247017 4.712119 4.363762 4.531487 20 C 3.978882 4.023132 3.076534 3.012478 2.788477 21 H 4.747532 4.672980 2.710166 2.766206 2.225774 22 C 3.539559 3.076419 4.023212 3.339510 3.295877 23 H 3.926516 2.710248 4.672893 3.482887 3.407355 11 12 13 14 15 11 H 0.000000 12 C 2.172168 0.000000 13 H 2.253606 1.113159 0.000000 14 H 2.877456 1.107492 1.763343 0.000000 15 C 5.730190 4.694005 5.730087 4.852309 0.000000 16 H 6.736289 5.680496 6.736240 5.715543 1.097635 17 H 5.772108 4.835034 5.771823 5.212693 1.096941 18 O 4.932002 4.363944 5.439303 4.532173 1.457346 19 O 5.439242 3.929217 4.931943 3.896316 1.457347 20 C 4.091137 3.339807 4.446646 3.296707 2.288288 21 H 3.730565 3.483360 4.523282 3.408414 3.258516 22 C 4.446370 3.012579 4.091307 2.788971 2.288291 23 H 4.522805 2.766222 3.730792 2.226042 3.258521 16 17 18 19 20 16 H 0.000000 17 H 1.866551 0.000000 18 O 2.081018 2.083069 0.000000 19 O 2.081015 2.083074 2.334631 0.000000 20 C 2.980305 3.007641 1.404663 2.261742 0.000000 21 H 3.876970 3.917274 2.065130 3.322629 1.067457 22 C 2.980314 3.007638 2.261743 1.404665 1.345993 23 H 3.876992 3.917265 3.322630 2.065136 2.246225 21 22 23 21 H 0.000000 22 C 2.246227 0.000000 23 H 2.901997 1.067456 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447401 0.9924957 0.9276618 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6845137650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.447558750080E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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 -0.000978111 -0.000084890 0.000449719 2 6 -0.000978388 0.000084219 0.000449505 3 6 -0.006148322 0.000560578 0.004200991 4 6 -0.006148438 -0.000560445 0.004200554 5 1 0.000008928 0.000006420 -0.000022825 6 1 0.000008886 -0.000006459 -0.000022862 7 1 -0.000951410 0.000068261 0.000650195 8 1 -0.000951454 -0.000068176 0.000650047 9 6 -0.002076218 -0.000010273 0.001001658 10 1 0.000308570 0.000047791 0.000208604 11 1 -0.000222451 -0.000010725 -0.000418558 12 6 -0.002076212 0.000011017 0.001000149 13 1 -0.000222636 0.000011057 -0.000418847 14 1 0.000308730 -0.000047928 0.000208253 15 6 0.000941609 0.000000202 0.000628817 16 1 0.000134076 0.000000066 0.000259524 17 1 -0.000131258 -0.000000011 0.000007631 18 8 0.002943252 0.000048005 -0.001204621 19 8 0.002941799 -0.000047995 -0.001203810 20 6 0.006128293 0.000024079 -0.004905884 21 1 0.000516135 -0.000004019 -0.000405883 22 6 0.006128412 -0.000024724 -0.004906343 23 1 0.000516210 0.000003949 -0.000406011 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148438 RMS 0.001991307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003607505 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.12540 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655186 -0.730879 1.446899 2 6 0 -0.654993 0.730525 1.447027 3 6 0 -1.262505 1.417424 0.465582 4 6 0 -1.262786 -1.417454 0.465281 5 1 0 -0.078018 -1.227540 2.223566 6 1 0 -0.077622 1.226902 2.223725 7 1 0 -1.175968 2.499425 0.384423 8 1 0 -1.176525 -2.499466 0.383962 9 6 0 -2.155260 -0.771710 -0.554858 10 1 0 -1.909459 -1.145935 -1.568060 11 1 0 -3.191165 -1.127268 -0.356968 12 6 0 -2.155301 0.772064 -0.554517 13 1 0 -3.191150 1.127482 -0.356066 14 1 0 -1.909908 1.146741 -1.567649 15 6 0 2.394146 0.000037 0.340232 16 1 0 3.450008 0.000038 0.040195 17 1 0 2.190896 0.000072 1.418168 18 8 0 1.751670 -1.167244 -0.250299 19 8 0 1.751649 1.167265 -0.250386 20 6 0 0.812910 -0.672958 -1.170830 21 1 0 0.298724 -1.451084 -1.689943 22 6 0 0.812882 0.672894 -1.170865 23 1 0 0.298647 1.450967 -1.690008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461404 0.000000 3 C 2.438652 1.343182 0.000000 4 C 1.343182 2.438659 2.834879 0.000000 5 H 1.087661 2.184017 3.389595 2.128687 0.000000 6 H 2.184020 1.087660 2.128688 3.389595 2.454442 7 H 3.440193 2.128273 1.088485 3.918676 4.298628 8 H 2.128269 3.440196 3.918684 1.088486 2.491717 9 C 2.501783 2.918057 2.574998 1.501392 3.498908 10 H 3.291725 3.766370 3.335425 2.150903 4.211563 11 H 3.137236 3.624633 3.297237 2.116353 4.044860 12 C 2.918021 2.501765 1.501391 2.574988 4.003906 13 H 3.624265 3.137007 2.116328 3.296953 4.678912 14 H 3.766601 3.291857 2.150913 3.335667 4.833875 15 C 3.325264 3.325035 3.923748 3.924038 3.341480 16 H 4.400644 4.400434 4.939404 4.939677 4.326780 17 H 2.938588 2.938278 3.852569 3.852959 2.702530 18 O 2.977222 3.503494 4.034631 3.108311 3.077564 19 O 3.503796 2.977227 3.108105 4.034820 3.899130 20 C 3.001860 3.313258 3.369702 2.745842 3.552919 21 H 3.356847 3.938220 3.913063 2.661660 3.937952 22 C 3.313380 3.001889 2.745818 3.369707 3.990929 23 H 3.938329 3.357000 2.661745 3.912951 4.757345 6 7 8 9 10 6 H 0.000000 7 H 2.491728 0.000000 8 H 4.298619 4.998891 0.000000 9 C 4.003942 3.541410 2.196462 0.000000 10 H 4.833592 4.199863 2.485886 1.107719 0.000000 11 H 4.679342 4.214686 2.547681 1.112960 1.763480 12 C 3.498893 2.196469 3.541420 1.543774 2.183216 13 H 4.044659 2.547845 4.214393 2.172445 2.877514 14 H 4.211676 2.485761 4.200174 2.183208 2.292677 15 C 3.341015 4.358280 4.358798 4.700412 4.845188 16 H 4.326334 5.269258 5.269772 5.689351 5.711710 17 H 2.701890 4.318700 4.319351 4.835034 5.200366 18 O 3.898594 4.734807 3.278936 3.938693 3.891120 19 O 3.077501 3.278502 4.735137 4.372216 4.526685 20 C 3.990678 4.054437 3.116306 3.033020 2.791558 21 H 4.757104 4.699386 2.752553 2.787832 2.232497 22 C 3.552909 3.116193 4.054515 3.358007 3.298036 23 H 3.938157 2.752638 4.699298 3.500075 3.410940 11 12 13 14 15 11 H 0.000000 12 C 2.172441 0.000000 13 H 2.254750 1.112964 0.000000 14 H 2.877235 1.107717 1.763487 0.000000 15 C 5.740436 4.700433 5.740339 4.845598 0.000000 16 H 6.747869 5.689393 6.747824 5.712162 1.097664 17 H 5.778286 4.834965 5.778009 5.200630 1.096931 18 O 4.944147 4.372400 5.450543 4.527372 1.457412 19 O 5.450473 3.938647 4.944089 3.891350 1.457413 20 C 4.111130 3.358304 4.465190 3.298865 2.288348 21 H 3.749801 3.500545 4.539543 3.411994 3.258551 22 C 4.464908 3.033122 4.111304 2.792052 2.288350 23 H 4.539062 2.787850 3.750030 2.232766 3.258556 16 17 18 19 20 16 H 0.000000 17 H 1.866593 0.000000 18 O 2.081175 2.083106 0.000000 19 O 2.081172 2.083111 2.334510 0.000000 20 C 2.978890 3.009107 1.404623 2.261607 0.000000 21 H 3.876819 3.917464 2.064992 3.322509 1.067402 22 C 2.978899 3.009104 2.261609 1.404624 1.345852 23 H 3.876838 3.917456 3.322509 2.064997 2.246124 21 22 23 21 H 0.000000 22 C 2.246126 0.000000 23 H 2.902051 1.067401 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392724 0.9852907 0.9224092 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1936748763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.460092981396E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001062783 -0.000065220 0.000470813 2 6 -0.001063049 0.000064660 0.000470652 3 6 -0.005456521 0.000407146 0.003683727 4 6 -0.005456638 -0.000407025 0.003683391 5 1 -0.000017190 0.000004112 -0.000009720 6 1 -0.000017239 -0.000004142 -0.000009741 7 1 -0.000836137 0.000042296 0.000571101 8 1 -0.000836173 -0.000042224 0.000570976 9 6 -0.001982234 -0.000008833 0.000949709 10 1 0.000248384 0.000041248 0.000195835 11 1 -0.000198329 -0.000010017 -0.000351484 12 6 -0.001982200 0.000009483 0.000948416 13 1 -0.000198481 0.000010302 -0.000351732 14 1 0.000248524 -0.000041366 0.000195537 15 6 0.000855370 0.000000184 0.000596079 16 1 0.000124571 0.000000059 0.000262482 17 1 -0.000143250 -0.000000010 0.000001154 18 8 0.002903395 0.000040456 -0.001279301 19 8 0.002902073 -0.000040470 -0.001278584 20 6 0.005500425 0.000016030 -0.004282285 21 1 0.000483464 -0.000002459 -0.000377135 22 6 0.005500495 -0.000016605 -0.004282646 23 1 0.000483524 0.000002396 -0.000377242 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500495 RMS 0.001790607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003793174 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.38327 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658022 -0.730973 1.448234 2 6 0 -0.657829 0.730619 1.448362 3 6 0 -1.275958 1.418313 0.474547 4 6 0 -1.276238 -1.418343 0.474246 5 1 0 -0.078838 -1.227461 2.223546 6 1 0 -0.078443 1.226822 2.223704 7 1 0 -1.200178 2.501686 0.400832 8 1 0 -1.200736 -2.501725 0.400368 9 6 0 -2.160278 -0.771675 -0.552407 10 1 0 -1.902367 -1.145020 -1.563152 11 1 0 -3.198023 -1.127849 -0.366735 12 6 0 -2.160318 0.772031 -0.552069 13 1 0 -3.198013 1.128071 -0.365839 14 1 0 -1.902812 1.145823 -1.562750 15 6 0 2.396282 0.000038 0.341754 16 1 0 3.454015 0.000040 0.048316 17 1 0 2.186238 0.000072 1.418390 18 8 0 1.757328 -1.167192 -0.252846 19 8 0 1.757305 1.167213 -0.252932 20 6 0 0.826511 -0.672904 -1.181332 21 1 0 0.313093 -1.451082 -1.701031 22 6 0 0.826482 0.672838 -1.181369 23 1 0 0.313018 1.450964 -1.701098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461592 0.000000 3 C 2.439127 1.342877 0.000000 4 C 1.342878 2.439133 2.836655 0.000000 5 H 1.087687 2.184083 3.390016 2.128440 0.000000 6 H 2.184085 1.087686 2.128440 3.390016 2.454282 7 H 3.441086 2.127943 1.088520 3.921454 4.299561 8 H 2.127939 3.441088 3.921461 1.088520 2.491261 9 C 2.502197 2.918444 2.575404 1.501239 3.499435 10 H 3.284551 3.759802 3.333959 2.148891 4.203705 11 H 3.146939 3.633327 3.299247 2.117757 4.055711 12 C 2.918412 2.502181 1.501238 2.575394 4.004318 13 H 3.632969 3.146717 2.117732 3.298967 4.688571 14 H 3.760039 3.284687 2.148902 3.334200 4.826530 15 C 3.329782 3.329553 3.938842 3.939132 3.342770 16 H 4.404884 4.404672 4.956391 4.956664 4.326596 17 H 2.936857 2.936548 3.858632 3.859022 2.699200 18 O 2.986281 3.511236 4.051513 3.129579 3.083448 19 O 3.511535 2.986283 3.129371 4.051700 3.903694 20 C 3.020236 3.329929 3.396395 2.778160 3.566565 21 H 3.373350 3.952364 3.935943 2.694230 3.950433 22 C 3.330052 3.020265 2.778137 3.396400 4.003022 23 H 3.952475 3.373505 2.694317 3.935832 4.767635 6 7 8 9 10 6 H 0.000000 7 H 2.491271 0.000000 8 H 4.299553 5.003411 0.000000 9 C 4.004349 3.541942 2.195808 0.000000 10 H 4.826242 4.201044 2.487638 1.107931 0.000000 11 H 4.688990 4.213558 2.542664 1.112767 1.763643 12 C 3.499422 2.195814 3.541950 1.543706 2.182639 13 H 4.055515 2.542824 4.213266 2.172726 2.877360 14 H 4.203822 2.487512 4.201351 2.182632 2.290843 15 C 3.342305 4.381353 4.381871 4.707154 4.839236 16 H 4.326149 5.295660 5.296176 5.698833 5.709538 17 H 2.698560 4.331433 4.332084 4.834442 5.188209 18 O 3.903160 4.757605 3.310258 3.948899 3.887256 19 O 3.083383 3.309824 4.757932 4.381373 4.522864 20 C 4.002770 4.085184 3.155328 3.053884 2.795614 21 H 4.767391 4.725695 2.794890 2.810426 2.240747 22 C 3.566554 3.155217 4.085261 3.376825 3.301058 23 H 3.950640 2.794976 4.725607 3.518069 3.415566 11 12 13 14 15 11 H 0.000000 12 C 2.172723 0.000000 13 H 2.255920 1.112770 0.000000 14 H 2.877083 1.107928 1.763648 0.000000 15 C 5.750681 4.707175 5.750590 4.839645 0.000000 16 H 6.759735 5.698874 6.759694 5.709987 1.097682 17 H 5.783523 4.834375 5.783253 5.188475 1.096934 18 O 4.956816 4.381560 5.462271 4.523551 1.457476 19 O 5.462192 3.948851 4.956759 3.887486 1.457477 20 C 4.131273 3.377122 4.483897 3.301886 2.288410 21 H 3.769982 3.518537 4.556603 3.416617 3.258588 22 C 4.483609 3.053986 4.131451 2.796107 2.288413 23 H 4.556118 2.810446 3.770214 2.241016 3.258592 16 17 18 19 20 16 H 0.000000 17 H 1.866644 0.000000 18 O 2.081316 2.083146 0.000000 19 O 2.081314 2.083151 2.334404 0.000000 20 C 2.978031 3.010035 1.404574 2.261489 0.000000 21 H 3.877030 3.917309 2.064861 3.322380 1.067355 22 C 2.978038 3.010032 2.261490 1.404576 1.345742 23 H 3.877048 3.917301 3.322380 2.064865 2.246029 21 22 23 21 H 0.000000 22 C 2.246031 0.000000 23 H 2.902046 1.067354 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340221 0.9779328 0.9170068 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6973452820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.471314406415E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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 -0.001137787 -0.000050338 0.000493783 2 6 -0.001138033 0.000049886 0.000493671 3 6 -0.004820394 0.000291433 0.003211402 4 6 -0.004820507 -0.000291324 0.003211142 5 1 -0.000039144 0.000002726 0.000002138 6 1 -0.000039191 -0.000002749 0.000002127 7 1 -0.000727326 0.000022837 0.000495770 8 1 -0.000727355 -0.000022777 0.000495667 9 6 -0.001885550 -0.000008202 0.000902406 10 1 0.000193671 0.000035312 0.000181749 11 1 -0.000177800 -0.000008986 -0.000289729 12 6 -0.001885500 0.000008766 0.000901323 13 1 -0.000177923 0.000009226 -0.000289942 14 1 0.000193793 -0.000035412 0.000181500 15 6 0.000776241 0.000000164 0.000561725 16 1 0.000114294 0.000000055 0.000262509 17 1 -0.000151519 -0.000000011 -0.000005608 18 8 0.002847068 0.000032779 -0.001325793 19 8 0.002845874 -0.000032815 -0.001325168 20 6 0.004929893 0.000010601 -0.003734176 21 1 0.000448617 -0.000001314 -0.000345977 22 6 0.004929916 -0.000011113 -0.003734452 23 1 0.000448662 0.000001256 -0.000346065 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929916 RMS 0.001610204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003915945 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.64113 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661396 -0.731045 1.449789 2 6 0 -0.661204 0.730689 1.449916 3 6 0 -1.289215 1.419015 0.483258 4 6 0 -1.289496 -1.419044 0.482955 5 1 0 -0.080464 -1.227405 2.223902 6 1 0 -0.080072 1.226765 2.224060 7 1 0 -1.223617 2.503544 0.416665 8 1 0 -1.224176 -2.503580 0.416197 9 6 0 -2.165608 -0.771640 -0.549802 10 1 0 -1.896250 -1.144165 -1.558078 11 1 0 -3.204934 -1.128428 -0.375637 12 6 0 -2.165648 0.771997 -0.549468 13 1 0 -3.204929 1.128658 -0.374748 14 1 0 -1.896692 1.144965 -1.557684 15 6 0 2.398448 0.000038 0.343351 16 1 0 3.458217 0.000042 0.057324 17 1 0 2.180794 0.000072 1.418492 18 8 0 1.763509 -1.167149 -0.255769 19 8 0 1.763484 1.167170 -0.255853 20 6 0 0.840132 -0.672861 -1.191571 21 1 0 0.327925 -1.451059 -1.712353 22 6 0 0.840103 0.672794 -1.191609 23 1 0 0.327851 1.450939 -1.712423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461734 0.000000 3 C 2.439486 1.342616 0.000000 4 C 1.342617 2.439491 2.838059 0.000000 5 H 1.087707 2.184134 3.390347 2.128233 0.000000 6 H 2.184136 1.087706 2.128234 3.390348 2.454170 7 H 3.441802 2.127658 1.088550 3.923701 4.300335 8 H 2.127655 3.441804 3.923707 1.088550 2.490883 9 C 2.502532 2.918750 2.575703 1.501097 3.499854 10 H 3.277620 3.753458 3.332481 2.146981 4.196114 11 H 3.155896 3.641363 3.301082 2.119090 4.065675 12 C 2.918722 2.502518 1.501096 2.575695 4.004645 13 H 3.641015 3.155680 2.119066 3.300807 4.697477 14 H 3.753700 3.277761 2.146992 3.332722 4.819462 15 C 3.334866 3.334637 3.953723 3.954012 3.344861 16 H 4.409610 4.409398 4.973229 4.973504 4.327003 17 H 2.934885 2.934576 3.863809 3.864198 2.696048 18 O 2.996544 3.519997 4.068602 3.151190 3.090734 19 O 3.520294 2.996544 3.150980 4.068786 3.909388 20 C 3.038874 3.346852 3.422735 2.810007 3.580569 21 H 3.390622 3.967159 3.958936 2.726986 3.963699 22 C 3.346975 3.038902 2.809985 3.422739 4.015459 23 H 3.967272 3.390779 2.727074 3.958826 4.778588 6 7 8 9 10 6 H 0.000000 7 H 2.490891 0.000000 8 H 4.300328 5.007124 0.000000 9 C 4.004672 3.542349 2.195237 0.000000 10 H 4.819168 4.202121 2.489469 1.108128 0.000000 11 H 4.697885 4.212432 2.538000 1.112578 1.763822 12 C 3.499843 2.195242 3.542356 1.543637 2.182097 13 H 4.065484 2.538157 4.212141 2.173008 2.877261 14 H 4.196235 2.489341 4.202424 2.182090 2.289130 15 C 3.344396 4.403665 4.404182 4.714214 4.834156 16 H 4.326555 5.321298 5.321816 5.708897 5.708682 17 H 2.695409 4.342930 4.343580 4.833314 5.176054 18 O 3.908857 4.780070 3.341235 3.959904 3.884633 19 O 3.090666 3.340800 4.780394 4.391258 4.520145 20 C 4.015207 4.115219 3.193402 3.075076 2.800757 21 H 4.778342 4.751724 2.836820 2.833874 2.250542 22 C 3.580558 3.193294 4.115294 3.395969 3.305037 23 H 3.963906 2.836908 4.751635 3.536790 3.421259 11 12 13 14 15 11 H 0.000000 12 C 2.173005 0.000000 13 H 2.257087 1.112582 0.000000 14 H 2.876986 1.108125 1.763827 0.000000 15 C 5.760926 4.714236 5.760840 4.834565 0.000000 16 H 6.771889 5.708938 6.771851 5.709129 1.097689 17 H 5.787787 4.833249 5.787523 5.176320 1.096951 18 O 4.970039 4.391449 5.474510 4.520832 1.457538 19 O 5.474422 3.959854 4.969984 3.884861 1.457539 20 C 4.151608 3.396266 4.502797 3.305864 2.288478 21 H 3.791041 3.537257 4.574405 3.422307 3.258630 22 C 4.502504 3.075179 4.151789 2.801250 2.288480 23 H 4.573916 2.833896 3.791276 2.250812 3.258634 16 17 18 19 20 16 H 0.000000 17 H 1.866705 0.000000 18 O 2.081441 2.083190 0.000000 19 O 2.081439 2.083194 2.334319 0.000000 20 C 2.977736 3.010422 1.404519 2.261385 0.000000 21 H 3.877652 3.916771 2.064739 3.322250 1.067315 22 C 2.977743 3.010420 2.261386 1.404520 1.345656 23 H 3.877667 3.916764 3.322250 2.064743 2.245940 21 22 23 21 H 0.000000 22 C 2.245942 0.000000 23 H 2.901999 1.067314 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289722 0.9704272 0.9114517 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1952048309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.481351525403E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-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 -0.001199672 -0.000038788 0.000517729 2 6 -0.001199884 0.000038430 0.000517656 3 6 -0.004239639 0.000205562 0.002783195 4 6 -0.004239742 -0.000205457 0.002782991 5 1 -0.000057322 0.000001942 0.000012826 6 1 -0.000057370 -0.000001960 0.000012825 7 1 -0.000626476 0.000009143 0.000425364 8 1 -0.000626496 -0.000009092 0.000425277 9 6 -0.001787829 -0.000007806 0.000857947 10 1 0.000144806 0.000029957 0.000166706 11 1 -0.000160536 -0.000007860 -0.000233807 12 6 -0.001787773 0.000008289 0.000857051 13 1 -0.000160636 0.000008060 -0.000233983 14 1 0.000144907 -0.000030041 0.000166500 15 6 0.000704905 0.000000144 0.000524904 16 1 0.000103364 0.000000049 0.000259438 17 1 -0.000155947 -0.000000009 -0.000012636 18 8 0.002773966 0.000026009 -0.001345889 19 8 0.002772888 -0.000026057 -0.001345345 20 6 0.004414283 0.000006975 -0.003255179 21 1 0.000412947 -0.000000463 -0.000314052 22 6 0.004414277 -0.000007436 -0.003255398 23 1 0.000412978 0.000000409 -0.000314122 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414283 RMS 0.001448670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003965697 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.89898 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665351 -0.731097 1.451596 2 6 0 -0.665159 0.730741 1.451723 3 6 0 -1.302225 1.419560 0.491674 4 6 0 -1.302507 -1.419589 0.491371 5 1 0 -0.082936 -1.227360 2.224677 6 1 0 -0.082545 1.226720 2.224835 7 1 0 -1.246100 2.505037 0.431772 8 1 0 -1.246661 -2.505071 0.431301 9 6 0 -2.171255 -0.771606 -0.547037 10 1 0 -1.891212 -1.143370 -1.552878 11 1 0 -3.211919 -1.128994 -0.383571 12 6 0 -2.171295 0.771965 -0.546705 13 1 0 -3.211917 1.129231 -0.382687 14 1 0 -1.891650 1.144168 -1.552492 15 6 0 2.400649 0.000039 0.345009 16 1 0 3.462596 0.000044 0.067193 17 1 0 2.174589 0.000071 1.418446 18 8 0 1.770216 -1.167117 -0.259060 19 8 0 1.770188 1.167137 -0.259143 20 6 0 0.853765 -0.672828 -1.201556 21 1 0 0.343124 -1.451022 -1.723809 22 6 0 0.853737 0.672760 -1.201594 23 1 0 0.343051 1.450901 -1.723882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461838 0.000000 3 C 2.439751 1.342393 0.000000 4 C 1.342394 2.439755 2.839149 0.000000 5 H 1.087722 2.184170 3.390598 2.128063 0.000000 6 H 2.184172 1.087721 2.128063 3.390598 2.454080 7 H 3.442364 2.127421 1.088576 3.925484 4.300959 8 H 2.127418 3.442366 3.925489 1.088576 2.490581 9 C 2.502783 2.918975 2.575916 1.500965 3.500169 10 H 3.271019 3.747416 3.331023 2.145187 4.188894 11 H 3.164043 3.648685 3.302743 2.120336 4.074698 12 C 2.918950 2.502770 1.500964 2.575909 4.004885 13 H 3.648345 3.163832 2.120312 3.302471 4.705571 14 H 3.747663 3.271164 2.145199 3.331264 4.812754 15 C 3.340576 3.340347 3.968353 3.968643 3.347813 16 H 4.414871 4.414658 4.989863 4.990139 4.328054 17 H 2.932740 2.932431 3.868086 3.868475 2.693142 18 O 3.008062 3.529829 4.085877 3.173092 3.099475 19 O 3.530123 3.008059 3.172880 4.086059 3.916254 20 C 3.057829 3.364079 3.448683 2.841331 3.594994 21 H 3.408594 3.982553 3.981932 2.759731 3.977699 22 C 3.364202 3.057858 2.841309 3.448687 4.028292 23 H 3.982668 3.408751 2.759820 3.981823 4.790163 6 7 8 9 10 6 H 0.000000 7 H 2.490588 0.000000 8 H 4.300953 5.010108 0.000000 9 C 4.004908 3.542650 2.194748 0.000000 10 H 4.812454 4.203080 2.491313 1.108309 0.000000 11 H 4.705969 4.211342 2.533741 1.112398 1.764016 12 C 3.500159 2.194753 3.542656 1.543571 2.181591 13 H 4.074512 2.533895 4.211053 2.173286 2.877208 14 H 4.189018 2.491185 4.203379 2.181585 2.287539 15 C 3.347348 4.425078 4.425595 4.721598 4.830055 16 H 4.327606 5.346001 5.346520 5.719528 5.709228 17 H 2.692504 4.353101 4.353750 4.831663 5.164006 18 O 3.915726 4.802095 3.371685 3.971719 3.883372 19 O 3.099405 3.371251 4.802416 4.401884 4.518633 20 C 4.028040 4.144396 3.230344 3.096595 2.807087 21 H 4.789915 4.777297 2.878009 2.858059 2.261885 22 C 3.594983 3.230237 4.144469 3.415437 3.310056 23 H 3.977908 2.878098 4.777207 3.556155 3.428033 11 12 13 14 15 11 H 0.000000 12 C 2.173282 0.000000 13 H 2.258225 1.112401 0.000000 14 H 2.876934 1.108307 1.764021 0.000000 15 C 5.771175 4.721620 5.771093 4.830463 0.000000 16 H 6.784325 5.719569 6.784290 5.709672 1.097686 17 H 5.791072 4.831598 5.790814 5.164274 1.096982 18 O 4.983836 4.402077 5.487271 4.519321 1.457600 19 O 5.487175 3.971667 4.983781 3.883598 1.457601 20 C 4.172166 3.415735 4.521917 3.310882 2.288550 21 H 3.812908 3.556620 4.592889 3.429078 3.258680 22 C 4.521618 3.096698 4.172351 2.807580 2.288552 23 H 4.592396 2.858082 3.813145 2.262156 3.258684 16 17 18 19 20 16 H 0.000000 17 H 1.866775 0.000000 18 O 2.081552 2.083236 0.000000 19 O 2.081550 2.083240 2.334254 0.000000 20 C 2.977999 3.010279 1.404457 2.261293 0.000000 21 H 3.878710 3.915827 2.064627 3.322126 1.067281 22 C 2.978005 3.010277 2.261294 1.404459 1.345588 23 H 3.878724 3.915822 3.322125 2.064631 2.245858 21 22 23 21 H 0.000000 22 C 2.245860 0.000000 23 H 2.901923 1.067280 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241063 0.9627834 0.9057456 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6871624769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490327329562E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 -0.001245815 -0.000029552 0.000541140 2 6 -0.001245998 0.000029277 0.000541095 3 6 -0.003713811 0.000142837 0.002398399 4 6 -0.003713903 -0.000142734 0.002398236 5 1 -0.000071999 0.000001517 0.000022307 6 1 -0.000072036 -0.000001530 0.000022309 7 1 -0.000534592 0.000000309 0.000360752 8 1 -0.000534610 -0.000000269 0.000360685 9 6 -0.001689989 -0.000007296 0.000814711 10 1 0.000102027 0.000025141 0.000151074 11 1 -0.000146106 -0.000006771 -0.000184100 12 6 -0.001689945 0.000007709 0.000813992 13 1 -0.000146185 0.000006935 -0.000184246 14 1 0.000102110 -0.000025208 0.000150909 15 6 0.000641817 0.000000125 0.000484991 16 1 0.000091991 0.000000047 0.000253218 17 1 -0.000156576 -0.000000012 -0.000019825 18 8 0.002684350 0.000020665 -0.001341811 19 8 0.002683384 -0.000020726 -0.001341350 20 6 0.003950439 0.000004604 -0.002838543 21 1 0.000377515 0.000000173 -0.000282596 22 6 0.003950398 -0.000005018 -0.002838698 23 1 0.000377534 -0.000000222 -0.000282649 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950439 RMS 0.001304426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003943533 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.15683 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669915 -0.731135 1.453684 2 6 0 -0.669724 0.730778 1.453811 3 6 0 -1.314939 1.419977 0.499761 4 6 0 -1.315221 -1.420005 0.499458 5 1 0 -0.086279 -1.227320 2.225909 6 1 0 -0.085889 1.226679 2.226068 7 1 0 -1.267466 2.506210 0.446021 8 1 0 -1.268027 -2.506242 0.445547 9 6 0 -2.177216 -0.771575 -0.544107 10 1 0 -1.887332 -1.142637 -1.547599 11 1 0 -3.218996 -1.129535 -0.390453 12 6 0 -2.177256 0.771935 -0.543778 13 1 0 -3.218998 1.129779 -0.389575 14 1 0 -1.887768 1.143433 -1.547220 15 6 0 2.402892 0.000039 0.346709 16 1 0 3.467130 0.000046 0.077860 17 1 0 2.167680 0.000071 1.418223 18 8 0 1.777439 -1.167094 -0.262702 19 8 0 1.777409 1.167115 -0.262784 20 6 0 0.867401 -0.672803 -1.211292 21 1 0 0.358596 -1.450976 -1.735308 22 6 0 0.867372 0.672733 -1.211331 23 1 0 0.358523 1.450852 -1.735382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461913 0.000000 3 C 2.439940 1.342203 0.000000 4 C 1.342203 2.439944 2.839982 0.000000 5 H 1.087733 2.184191 3.390778 2.127924 0.000000 6 H 2.184193 1.087732 2.127924 3.390778 2.453998 7 H 3.442797 2.127227 1.088597 3.926869 4.301447 8 H 2.127224 3.442799 3.926873 1.088597 2.490354 9 C 2.502951 2.919122 2.576059 1.500842 3.500388 10 H 3.264834 3.741753 3.329611 2.143522 4.182145 11 H 3.171337 3.655251 3.304228 2.121479 4.082748 12 C 2.919101 2.502940 1.500841 2.576053 4.005044 13 H 3.654918 3.171131 2.121456 3.303959 4.712813 14 H 3.742004 3.264982 2.143535 3.329852 4.806489 15 C 3.346962 3.346734 3.982702 3.982992 3.351683 16 H 4.420708 4.420495 5.006236 5.006513 4.329810 17 H 2.930507 2.930199 3.871478 3.871866 2.690572 18 O 3.020859 3.540755 4.103303 3.195215 3.109704 19 O 3.541047 3.020853 3.195001 4.103482 3.924315 20 C 3.077149 3.381652 3.474196 2.872076 3.609896 21 H 3.427196 3.998496 4.004824 2.792275 3.992390 22 C 3.381775 3.077177 2.872054 3.474200 4.041568 23 H 3.998612 3.427354 2.792364 4.004716 4.802320 6 7 8 9 10 6 H 0.000000 7 H 2.490359 0.000000 8 H 4.301442 5.012452 0.000000 9 C 4.005064 3.542862 2.194336 0.000000 10 H 4.806185 4.203908 2.493109 1.108475 0.000000 11 H 4.713203 4.210321 2.529921 1.112228 1.764225 12 C 3.500379 2.194340 3.542867 1.543510 2.181124 13 H 4.082566 2.530072 4.210032 2.173554 2.877191 14 H 4.182272 2.492979 4.204204 2.181117 2.286070 15 C 3.351218 4.445479 4.445994 4.729306 4.827022 16 H 4.329362 5.369618 5.370139 5.730697 5.711227 17 H 2.689936 4.361896 4.362544 4.829524 5.152185 18 O 3.923789 4.823577 3.401441 3.984335 3.883569 19 O 3.109632 3.401006 4.823896 4.413244 4.518411 20 C 4.041316 4.172585 3.265987 3.118427 2.814676 21 H 4.802072 4.802248 2.918153 2.882861 2.274753 22 C 3.609885 3.265882 4.172656 3.435220 3.316179 23 H 3.992598 2.918243 4.802157 3.576072 3.435886 11 12 13 14 15 11 H 0.000000 12 C 2.173550 0.000000 13 H 2.259314 1.112231 0.000000 14 H 2.876919 1.108472 1.764229 0.000000 15 C 5.781434 4.729329 5.781356 4.827430 0.000000 16 H 6.797026 5.730737 6.796993 5.711668 1.097671 17 H 5.793410 4.829461 5.793158 5.152455 1.097026 18 O 4.998210 4.413441 5.500556 4.519100 1.457660 19 O 5.500452 3.984282 4.998156 3.883795 1.457661 20 C 4.192973 3.435518 4.541275 3.317004 2.288628 21 H 3.835508 3.576537 4.611992 3.436929 3.258740 22 C 4.540971 3.118530 4.193161 2.815169 2.288630 23 H 4.611494 2.882885 3.835746 2.275024 3.258743 16 17 18 19 20 16 H 0.000000 17 H 1.866854 0.000000 18 O 2.081647 2.083284 0.000000 19 O 2.081645 2.083288 2.334209 0.000000 20 C 2.978797 3.009624 1.404392 2.261212 0.000000 21 H 3.880209 3.914470 2.064527 3.322010 1.067252 22 C 2.978802 3.009623 2.261213 1.404394 1.345536 23 H 3.880222 3.914465 3.322010 2.064531 2.245782 21 22 23 21 H 0.000000 22 C 2.245783 0.000000 23 H 2.901827 1.067251 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194093 0.9550156 0.8998957 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1734104284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.498357404853E-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=3.90D-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 -0.001274625 -0.000022006 0.000562106 2 6 -0.001274765 0.000021802 0.000562077 3 6 -0.003242070 0.000097749 0.002056132 4 6 -0.003242150 -0.000097651 0.002056001 5 1 -0.000083365 0.000001289 0.000030473 6 1 -0.000083397 -0.000001300 0.000030477 7 1 -0.000452330 -0.000004654 0.000302577 8 1 -0.000452344 0.000004688 0.000302522 9 6 -0.001592402 -0.000006542 0.000771434 10 1 0.000065440 0.000020834 0.000135312 11 1 -0.000133997 -0.000005785 -0.000140838 12 6 -0.001592375 0.000006895 0.000770869 13 1 -0.000134062 0.000005918 -0.000140949 14 1 0.000065502 -0.000020885 0.000135179 15 6 0.000587124 0.000000108 0.000441782 16 1 0.000080446 0.000000040 0.000243903 17 1 -0.000153559 -0.000000010 -0.000026976 18 8 0.002579090 0.000016889 -0.001316225 19 8 0.002578224 -0.000016955 -0.001315826 20 6 0.003534697 0.000003082 -0.002477417 21 1 0.000343138 0.000000643 -0.000252519 22 6 0.003534634 -0.000003460 -0.002477535 23 1 0.000343146 -0.000000688 -0.000252559 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534697 RMS 0.001175781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003872403 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.41467 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675103 -0.731162 1.456077 2 6 0 -0.674912 0.730803 1.456204 3 6 0 -1.327313 1.420288 0.507489 4 6 0 -1.327595 -1.420317 0.507185 5 1 0 -0.090504 -1.227278 2.227630 6 1 0 -0.090116 1.226636 2.227788 7 1 0 -1.287590 2.507111 0.459309 8 1 0 -1.288153 -2.507142 0.458832 9 6 0 -2.183483 -0.771547 -0.541020 10 1 0 -1.884661 -1.141965 -1.542290 11 1 0 -3.226180 -1.130044 -0.396232 12 6 0 -2.183523 0.771908 -0.540692 13 1 0 -3.226186 1.130293 -0.395358 14 1 0 -1.885095 1.142759 -1.541918 15 6 0 2.405189 0.000040 0.348422 16 1 0 3.471793 0.000047 0.089223 17 1 0 2.160163 0.000070 1.417793 18 8 0 1.785156 -1.167080 -0.266667 19 8 0 1.785123 1.167100 -0.266748 20 6 0 0.881026 -0.672783 -1.220789 21 1 0 0.374251 -1.450922 -1.746768 22 6 0 0.880997 0.672712 -1.220828 23 1 0 0.374179 1.450796 -1.746844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461965 0.000000 3 C 2.440068 1.342042 0.000000 4 C 1.342042 2.440072 2.840605 0.000000 5 H 1.087741 2.184196 3.390898 2.127813 0.000000 6 H 2.184198 1.087741 2.127813 3.390898 2.453914 7 H 3.443123 2.127074 1.088615 3.927923 4.301817 8 H 2.127072 3.443124 3.927927 1.088615 2.490193 9 C 2.503045 2.919202 2.576148 1.500726 3.500525 10 H 3.259141 3.736539 3.328269 2.141997 4.175953 11 H 3.177759 3.661044 3.305541 2.122510 4.089813 12 C 2.919184 2.503036 1.500725 2.576142 4.005131 13 H 3.660717 3.177557 2.122486 3.305275 4.719185 14 H 3.736794 3.259292 2.142011 3.328511 4.800742 15 C 3.354065 3.353837 3.996746 3.997036 3.356518 16 H 4.427155 4.426941 5.022295 5.022574 4.332329 17 H 2.928293 2.927985 3.874037 3.874424 2.688443 18 O 3.034921 3.552771 4.120832 3.217482 3.121417 19 O 3.553060 3.034912 3.217267 4.121009 3.933566 20 C 3.096862 3.399602 3.499236 2.902190 3.625318 21 H 3.446362 4.014934 4.027510 2.824450 4.007724 22 C 3.399724 3.096890 2.902168 3.499239 4.055322 23 H 4.015051 3.446520 2.824539 4.027402 4.815024 6 7 8 9 10 6 H 0.000000 7 H 2.490197 0.000000 8 H 4.301813 5.014252 0.000000 9 C 4.005149 3.543003 2.193994 0.000000 10 H 4.800434 4.204599 2.494799 1.108624 0.000000 11 H 4.719568 4.209391 2.526556 1.112071 1.764444 12 C 3.500516 2.193998 3.543007 1.543454 2.180694 13 H 4.089635 2.526704 4.209103 2.173808 2.877204 14 H 4.176083 2.494669 4.204892 2.180688 2.284725 15 C 3.356055 4.464787 4.465302 4.737337 4.825121 16 H 4.331879 5.392037 5.392559 5.742361 5.714686 17 H 2.687808 4.369319 4.369966 4.826966 5.140714 18 O 3.933043 4.844428 3.430356 3.997725 3.885281 19 O 3.121342 3.429921 4.844744 4.425315 4.519526 20 C 4.055070 4.199685 3.300203 3.140550 2.823566 21 H 4.814774 4.826439 2.957002 2.908158 2.289094 22 C 3.625306 3.300098 4.199754 3.455294 3.323441 23 H 4.007932 2.957091 4.826347 3.596450 3.444795 11 12 13 14 15 11 H 0.000000 12 C 2.173804 0.000000 13 H 2.260337 1.112074 0.000000 14 H 2.876932 1.108622 1.764449 0.000000 15 C 5.791711 4.737360 5.791638 4.825529 0.000000 16 H 6.809965 5.742400 6.809934 5.715125 1.097646 17 H 5.794872 4.826904 5.794625 5.140986 1.097083 18 O 5.013147 4.425514 5.514348 4.520217 1.457719 19 O 5.514236 3.997671 5.013094 3.885505 1.457720 20 C 4.214039 3.455593 4.560878 3.324266 2.288709 21 H 3.858758 3.596915 4.631644 3.445837 3.258807 22 C 4.560569 3.140654 4.214230 2.824059 2.288710 23 H 4.631142 2.908183 3.858997 2.289366 3.258809 16 17 18 19 20 16 H 0.000000 17 H 1.866941 0.000000 18 O 2.081728 2.083333 0.000000 19 O 2.081726 2.083337 2.334180 0.000000 20 C 2.980085 3.008494 1.404325 2.261140 0.000000 21 H 3.882131 3.912710 2.064441 3.321906 1.067228 22 C 2.980090 3.008493 2.261141 1.404326 1.345495 23 H 3.882142 3.912706 3.321905 2.064445 2.245711 21 22 23 21 H 0.000000 22 C 2.245712 0.000000 23 H 2.901718 1.067227 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148674 0.9471425 0.8939139 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6544370184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.505548252823E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-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 -0.001285453 -0.000015793 0.000578553 2 6 -0.001285557 0.000015648 0.000578534 3 6 -0.002823071 0.000065917 0.001755254 4 6 -0.002823143 -0.000065821 0.001755151 5 1 -0.000091627 0.000001163 0.000037206 6 1 -0.000091651 -0.000001170 0.000037210 7 1 -0.000379955 -0.000006766 0.000251206 8 1 -0.000379966 0.000006794 0.000251163 9 6 -0.001495135 -0.000005548 0.000727295 10 1 0.000035006 0.000017023 0.000119883 11 1 -0.000123671 -0.000004926 -0.000104074 12 6 -0.001495141 0.000005851 0.000726874 13 1 -0.000123726 0.000005029 -0.000104155 14 1 0.000035047 -0.000017058 0.000119777 15 6 0.000540716 0.000000091 0.000395485 16 1 0.000069088 0.000000036 0.000231705 17 1 -0.000147223 -0.000000010 -0.000033811 18 8 0.002459668 0.000014572 -0.001272170 19 8 0.002458889 -0.000014645 -0.001271831 20 6 0.003163070 0.000002129 -0.002165138 21 1 0.000310426 0.000000983 -0.000224433 22 6 0.003162986 -0.000002474 -0.002165221 23 1 0.000310425 -0.000001024 -0.000224462 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163070 RMS 0.001060991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003796991 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.67252 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680907 -0.731179 1.458789 2 6 0 -0.680717 0.730820 1.458916 3 6 0 -1.339314 1.420517 0.514839 4 6 0 -1.339596 -1.420545 0.514535 5 1 0 -0.095601 -1.227232 2.229854 6 1 0 -0.095213 1.226590 2.230013 7 1 0 -1.306399 2.507788 0.471570 8 1 0 -1.306963 -2.507817 0.471091 9 6 0 -2.190036 -0.771521 -0.537785 10 1 0 -1.883210 -1.141355 -1.536997 11 1 0 -3.233478 -1.130514 -0.400895 12 6 0 -2.190076 0.771884 -0.537459 13 1 0 -3.233487 1.130769 -0.400023 14 1 0 -1.883642 1.142148 -1.536630 15 6 0 2.407557 0.000040 0.350114 16 1 0 3.476558 0.000049 0.101143 17 1 0 2.152166 0.000070 1.417125 18 8 0 1.793326 -1.167072 -0.270918 19 8 0 1.793291 1.167092 -0.270998 20 6 0 0.894626 -0.672768 -1.230053 21 1 0 0.390008 -1.450863 -1.758124 22 6 0 0.894596 0.672695 -1.230092 23 1 0 0.389935 1.450736 -1.758201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461999 0.000000 3 C 2.440151 1.341906 0.000000 4 C 1.341906 2.440153 2.841062 0.000000 5 H 1.087747 2.184188 3.390969 2.127725 0.000000 6 H 2.184189 1.087747 2.127725 3.390970 2.453822 7 H 3.443363 2.126956 1.088629 3.928708 4.302089 8 H 2.126954 3.443364 3.928711 1.088629 2.490089 9 C 2.503079 2.919227 2.576194 1.500619 3.500594 10 H 3.253999 3.731825 3.327017 2.140618 4.170383 11 H 3.183317 3.666067 3.306688 2.123421 4.095909 12 C 2.919211 2.503071 1.500618 2.576189 4.005161 13 H 3.665746 3.183119 2.123398 3.306424 4.724696 14 H 3.732084 3.254152 2.140632 3.327259 4.795566 15 C 3.361911 3.361683 4.010477 4.010767 3.362352 16 H 4.434232 4.434017 5.038005 5.038285 4.335660 17 H 2.926221 2.925914 3.875851 3.876238 2.686867 18 O 3.050199 3.565839 4.138413 3.239812 3.134569 19 O 3.566125 3.050188 3.239595 4.138587 3.943977 20 C 3.116983 3.417940 3.523773 2.931638 3.641282 21 H 3.466025 4.031816 4.049906 2.856121 4.023654 22 C 3.418062 3.117010 2.931617 3.523775 4.069575 23 H 4.031932 3.466182 2.856209 4.049798 4.828234 6 7 8 9 10 6 H 0.000000 7 H 2.490093 0.000000 8 H 4.302085 5.015605 0.000000 9 C 4.005176 3.543089 2.193712 0.000000 10 H 4.795254 4.205151 2.496337 1.108758 0.000000 11 H 4.725074 4.208571 2.523645 1.111929 1.764673 12 C 3.500587 2.193715 3.543092 1.543405 2.180304 13 H 4.095734 2.523791 4.208283 2.174046 2.877239 14 H 4.170516 2.496206 4.205442 2.180298 2.283503 15 C 3.361889 4.482970 4.483485 4.745686 4.824381 16 H 4.335209 5.413192 5.413716 5.754463 5.719564 17 H 2.686234 4.375431 4.376077 4.824080 5.129713 18 O 3.943456 4.864584 3.458318 4.011839 3.888513 19 O 3.134492 3.457882 4.864897 4.438050 4.521984 20 C 4.069323 4.225632 3.332910 3.162930 2.833754 21 H 4.827984 4.849768 2.994371 2.933830 2.304824 22 C 3.641270 3.332806 4.225700 3.475630 3.331842 23 H 4.023861 2.994460 4.849675 3.617194 3.454715 11 12 13 14 15 11 H 0.000000 12 C 2.174041 0.000000 13 H 2.261284 1.111932 0.000000 14 H 2.876968 1.108756 1.764677 0.000000 15 C 5.802020 4.745709 5.801950 4.824790 0.000000 16 H 6.823108 5.754501 6.823078 5.720002 1.097611 17 H 5.795566 4.824020 5.795323 5.129986 1.097150 18 O 5.028617 4.438252 5.528615 4.522678 1.457776 19 O 5.528496 4.011783 5.028565 3.888737 1.457776 20 C 4.235360 3.475930 4.580721 3.332668 2.288790 21 H 3.882570 3.617659 4.651772 3.455756 3.258879 22 C 4.580407 3.163034 4.235554 2.834247 2.288791 23 H 4.651264 2.933856 3.882810 2.305097 3.258881 16 17 18 19 20 16 H 0.000000 17 H 1.867036 0.000000 18 O 2.081795 2.083381 0.000000 19 O 2.081794 2.083384 2.334163 0.000000 20 C 2.981801 3.006937 1.404257 2.261077 0.000000 21 H 3.884432 3.910578 2.064369 3.321812 1.067207 22 C 2.981805 3.006936 2.261078 1.404258 1.345463 23 H 3.884442 3.910574 3.321812 2.064373 2.245645 21 22 23 21 H 0.000000 22 C 2.245646 0.000000 23 H 2.901599 1.067206 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104689 0.9391862 0.8878161 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1309911304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.511995959303E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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 -0.001278632 -0.000010750 0.000588627 2 6 -0.001278697 0.000010651 0.000588610 3 6 -0.002454731 0.000043878 0.001494087 4 6 -0.002454797 -0.000043783 0.001494007 5 1 -0.000097004 0.000001077 0.000042417 6 1 -0.000097020 -0.000001082 0.000042419 7 1 -0.000317399 -0.000006987 0.000206764 8 1 -0.000317409 0.000007011 0.000206730 9 6 -0.001398200 -0.000004433 0.000681933 10 1 0.000010525 0.000013694 0.000105227 11 1 -0.000114603 -0.000004185 -0.000073673 12 6 -0.001398243 0.000004694 0.000681638 13 1 -0.000114652 0.000004264 -0.000073724 14 1 0.000010545 -0.000013713 0.000105144 15 6 0.000502147 0.000000075 0.000346760 16 1 0.000058300 0.000000033 0.000216971 17 1 -0.000138018 -0.000000010 -0.000040003 18 8 0.002328135 0.000013434 -0.001212978 19 8 0.002327433 -0.000013512 -0.001212692 20 6 0.002831414 0.000001546 -0.001895396 21 1 0.000279799 0.000001215 -0.000198700 22 6 0.002831317 -0.000001862 -0.001895450 23 1 0.000279791 -0.000001253 -0.000198719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831414 RMS 0.000958329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003777235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.93037 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687306 -0.731190 1.461822 2 6 0 -0.687116 0.730830 1.461949 3 6 0 -1.350927 1.420681 0.521808 4 6 0 -1.351210 -1.420708 0.521503 5 1 0 -0.101535 -1.227180 2.232581 6 1 0 -0.101149 1.226538 2.232739 7 1 0 -1.323874 2.508286 0.482784 8 1 0 -1.324438 -2.508314 0.482304 9 6 0 -2.196851 -0.771499 -0.534422 10 1 0 -1.882944 -1.140805 -1.531760 11 1 0 -3.240891 -1.130943 -0.404470 12 6 0 -2.196892 0.771862 -0.534097 13 1 0 -3.240903 1.131202 -0.403600 14 1 0 -1.883376 1.141597 -1.531397 15 6 0 2.410015 0.000040 0.351745 16 1 0 3.481401 0.000051 0.113448 17 1 0 2.143847 0.000069 1.416197 18 8 0 1.801899 -1.167067 -0.275410 19 8 0 1.801861 1.167086 -0.275488 20 6 0 0.908186 -0.672756 -1.239093 21 1 0 0.405798 -1.450801 -1.769326 22 6 0 0.908155 0.672682 -1.239132 23 1 0 0.405724 1.450671 -1.769405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462020 0.000000 3 C 2.440198 1.341791 0.000000 4 C 1.341791 2.440200 2.841389 0.000000 5 H 1.087752 2.184167 3.391002 2.127658 0.000000 6 H 2.184169 1.087751 2.127657 3.391002 2.453719 7 H 3.443536 2.126869 1.088642 3.929280 4.302280 8 H 2.126867 3.443536 3.929283 1.088642 2.490034 9 C 2.503066 2.919210 2.576210 1.500519 3.500614 10 H 3.249440 3.727641 3.325866 2.139386 4.165470 11 H 3.188047 3.670352 3.307678 2.124214 4.101080 12 C 2.919196 2.503059 1.500518 2.576205 4.005146 13 H 3.670035 3.187851 2.124190 3.307416 4.729382 14 H 3.727904 3.249597 2.139401 3.326110 4.790991 15 C 3.370514 3.370286 4.023907 4.024196 3.369198 16 H 4.441953 4.441737 5.053350 5.053632 4.339845 17 H 2.924423 2.924117 3.877050 3.877436 2.685958 18 O 3.066611 3.579892 4.155997 3.262131 3.149078 19 O 3.580175 3.066597 3.261912 4.156168 3.955483 20 C 3.137507 3.436665 3.547794 2.960405 3.657792 21 H 3.486120 4.049088 4.071951 2.887192 4.040130 22 C 3.436787 3.137533 2.960383 3.547795 4.084329 23 H 4.049205 3.486275 2.887279 4.071842 4.841910 6 7 8 9 10 6 H 0.000000 7 H 2.490036 0.000000 8 H 4.302277 5.016601 0.000000 9 C 4.005159 3.543132 2.193482 0.000000 10 H 4.790674 4.205569 2.497691 1.108877 0.000000 11 H 4.729754 4.207869 2.521172 1.111803 1.764908 12 C 3.500607 2.193485 3.543135 1.543361 2.179952 13 H 4.100906 2.521317 4.207582 2.174265 2.877292 14 H 4.165605 2.497560 4.205860 2.179946 2.282402 15 C 3.368735 4.500044 4.500559 4.754343 4.824791 16 H 4.339393 5.433076 5.433603 5.766938 5.725771 17 H 2.685326 4.380354 4.380999 4.820984 5.119286 18 O 3.954965 4.884008 3.485263 4.026607 3.893221 19 O 3.148998 3.484827 4.884319 4.451389 4.525745 20 C 4.084078 4.250410 3.364088 3.185524 2.845194 21 H 4.841660 4.872180 3.030163 2.959767 2.321825 22 C 3.657779 3.363985 4.250477 3.496190 3.341347 23 H 4.040336 3.030250 4.872086 3.638217 3.465577 11 12 13 14 15 11 H 0.000000 12 C 2.174260 0.000000 13 H 2.262146 1.111807 0.000000 14 H 2.877022 1.108875 1.764911 0.000000 15 C 5.812376 4.754367 5.812310 4.825202 0.000000 16 H 6.836417 5.766976 6.836389 5.726209 1.097567 17 H 5.795638 4.820925 5.795400 5.119562 1.097225 18 O 5.044571 4.451594 5.543313 4.526443 1.457830 19 O 5.543188 4.026550 5.044519 3.893447 1.457830 20 C 4.256920 3.496490 4.600788 3.342175 2.288867 21 H 3.906850 3.638683 4.672298 3.466620 3.258952 22 C 4.600469 3.185628 4.257116 2.845689 2.288868 23 H 4.671786 2.959793 3.907092 2.322101 3.258955 16 17 18 19 20 16 H 0.000000 17 H 1.867138 0.000000 18 O 2.081850 2.083427 0.000000 19 O 2.081849 2.083430 2.334153 0.000000 20 C 2.983869 3.005015 1.404191 2.261020 0.000000 21 H 3.887048 3.908119 2.064314 3.321728 1.067190 22 C 2.983873 3.005015 2.261021 1.404192 1.345438 23 H 3.887058 3.908116 3.321728 2.064317 2.245583 21 22 23 21 H 0.000000 22 C 2.245584 0.000000 23 H 2.901472 1.067189 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062037 0.9311710 0.8816207 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6039964172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.517785398025E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-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 -0.001255313 -0.000006775 0.000591003 2 6 -0.001255345 0.000006718 0.000590980 3 6 -0.002134132 0.000028935 0.001270309 4 6 -0.002134198 -0.000028844 0.001270247 5 1 -0.000099759 0.000001010 0.000046070 6 1 -0.000099766 -0.000001012 0.000046069 7 1 -0.000264279 -0.000006143 0.000169103 8 1 -0.000264288 0.000006163 0.000169078 9 6 -0.001301695 -0.000003324 0.000635372 10 1 -0.000008376 0.000010869 0.000091706 11 1 -0.000106343 -0.000003536 -0.000049301 12 6 -0.001301786 0.000003551 0.000635191 13 1 -0.000106389 0.000003593 -0.000049325 14 1 -0.000008377 -0.000010876 0.000091641 15 6 0.000470693 0.000000063 0.000296610 16 1 0.000048444 0.000000029 0.000200174 17 1 -0.000126517 -0.000000010 -0.000045227 18 8 0.002186956 0.000013133 -0.001142111 19 8 0.002186325 -0.000013214 -0.001141866 20 6 0.002535630 0.000001188 -0.001662369 21 1 0.000251508 0.000001360 -0.000175473 22 6 0.002535511 -0.000001482 -0.001662395 23 1 0.000251494 -0.000001395 -0.000175485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535630 RMS 0.000866154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003863548 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.18822 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694262 -0.731195 1.465168 2 6 0 -0.694072 0.730836 1.465295 3 6 0 -1.362158 1.420795 0.528406 4 6 0 -1.362441 -1.420822 0.528101 5 1 0 -0.108255 -1.227124 2.235793 6 1 0 -0.107868 1.226481 2.235951 7 1 0 -1.340056 2.508647 0.492980 8 1 0 -1.340622 -2.508674 0.492498 9 6 0 -2.203896 -0.771479 -0.530951 10 1 0 -1.883788 -1.140313 -1.526608 11 1 0 -3.248412 -1.131329 -0.407028 12 6 0 -2.203937 0.771843 -0.530627 13 1 0 -3.248427 1.131591 -0.406159 14 1 0 -1.884221 1.141106 -1.526249 15 6 0 2.412589 0.000041 0.353274 16 1 0 3.486304 0.000053 0.125949 17 1 0 2.135383 0.000069 1.414988 18 8 0 1.810817 -1.167063 -0.280094 19 8 0 1.810777 1.167083 -0.280172 20 6 0 0.921695 -0.672748 -1.247921 21 1 0 0.421568 -1.450736 -1.780342 22 6 0 0.921665 0.672672 -1.247960 23 1 0 0.421493 1.450604 -1.780422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462031 0.000000 3 C 2.440220 1.341695 0.000000 4 C 1.341695 2.440222 2.841618 0.000000 5 H 1.087755 2.184137 3.391006 2.127608 0.000000 6 H 2.184138 1.087755 2.127607 3.391006 2.453605 7 H 3.443658 2.126807 1.088653 3.929691 4.302408 8 H 2.126805 3.443659 3.929693 1.088653 2.490016 9 C 2.503020 2.919163 2.576203 1.500428 3.500599 10 H 3.245470 3.723990 3.324824 2.138297 4.161216 11 H 3.192007 3.673949 3.308524 2.124890 4.105395 12 C 2.919151 2.503014 1.500427 2.576199 4.005101 13 H 3.673636 3.191814 2.124867 3.308262 4.733300 14 H 3.724257 3.245629 2.138313 3.325069 4.787016 15 C 3.379872 3.379644 4.037069 4.037359 3.377050 16 H 4.450321 4.450105 5.068339 5.068623 4.344911 17 H 2.923039 2.922733 3.877794 3.878179 2.685821 18 O 3.084046 3.594839 4.173542 3.284378 3.164827 19 O 3.595120 3.084029 3.284156 4.173712 3.967995 20 C 3.158415 3.455762 3.571308 2.988502 3.674832 21 H 3.506587 4.066702 4.093615 2.917617 4.057100 22 C 3.455882 3.158439 2.988479 3.571309 4.099572 23 H 4.066818 3.506740 2.917702 4.093505 4.856010 6 7 8 9 10 6 H 0.000000 7 H 2.490017 0.000000 8 H 4.302406 5.017322 0.000000 9 C 4.005112 3.543145 2.193294 0.000000 10 H 4.786696 4.205864 2.498846 1.108982 0.000000 11 H 4.733669 4.207287 2.519105 1.111694 1.765146 12 C 3.500593 2.193296 3.543147 1.543322 2.179637 13 H 4.105223 2.519248 4.206999 2.174464 2.877359 14 H 4.161354 2.498714 4.206154 2.179631 2.281419 15 C 3.376586 4.516079 4.516594 4.763300 4.826305 16 H 4.344457 5.451744 5.452273 5.779719 5.733173 17 H 2.685190 4.384261 4.384905 4.817811 5.109520 18 O 3.967480 4.902703 3.511180 4.041947 3.899310 19 O 3.164744 3.510742 4.903011 4.465256 4.530727 20 C 4.099321 4.274053 3.393783 3.208288 2.857800 21 H 4.855760 4.893672 3.064367 2.985871 2.339959 22 C 3.674817 3.393680 4.274119 3.516930 3.351883 23 H 4.057303 3.064452 4.893577 3.659439 3.477297 11 12 13 14 15 11 H 0.000000 12 C 2.174459 0.000000 13 H 2.262921 1.111697 0.000000 14 H 2.877088 1.108980 1.765149 0.000000 15 C 5.822799 4.763325 5.822735 4.826718 0.000000 16 H 6.849853 5.779757 6.849826 5.733611 1.097516 17 H 5.795262 4.817754 5.795027 5.109800 1.097306 18 O 5.060947 4.465465 5.558386 4.531429 1.457881 19 O 5.558254 4.041889 5.060897 3.899537 1.457881 20 C 4.278691 3.517233 4.621052 3.352715 2.288937 21 H 3.931509 3.659907 4.693149 3.478342 3.259024 22 C 4.620728 3.208393 4.278890 2.858298 2.288938 23 H 4.692632 2.985898 3.931753 2.340237 3.259026 16 17 18 19 20 16 H 0.000000 17 H 1.867246 0.000000 18 O 2.081895 2.083469 0.000000 19 O 2.081894 2.083473 2.334146 0.000000 20 C 2.986201 3.002799 1.404128 2.260969 0.000000 21 H 3.889903 3.905398 2.064275 3.321654 1.067177 22 C 2.986205 3.002799 2.260969 1.404129 1.345419 23 H 3.889912 3.905395 3.321654 2.064278 2.245524 21 22 23 21 H 0.000000 22 C 2.245526 0.000000 23 H 2.901339 1.067176 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020634 0.9231207 0.8753468 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0744435191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.522990126603E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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 -0.001217316 -0.000003794 0.000585057 2 6 -0.001217310 0.000003768 0.000585025 3 6 -0.001857561 0.000019009 0.001080909 4 6 -0.001857625 -0.000018920 0.001080865 5 1 -0.000100196 0.000000947 0.000048206 6 1 -0.000100194 -0.000000949 0.000048201 7 1 -0.000219919 -0.000004863 0.000137835 8 1 -0.000219931 0.000004881 0.000137818 9 6 -0.001205922 -0.000002344 0.000587962 10 1 -0.000022220 0.000008524 0.000079557 11 1 -0.000098553 -0.000002982 -0.000030447 12 6 -0.001206063 0.000002542 0.000587881 13 1 -0.000098599 0.000003020 -0.000030445 14 1 -0.000022241 -0.000008517 0.000079506 15 6 0.000445331 0.000000052 0.000246296 16 1 0.000039813 0.000000026 0.000181887 17 1 -0.000113358 -0.000000010 -0.000049217 18 8 0.002038921 0.000013298 -0.001063012 19 8 0.002038347 -0.000013379 -0.001062797 20 6 0.002271713 0.000000958 -0.001460794 21 1 0.000225657 0.000001437 -0.000154741 22 6 0.002271588 -0.000001232 -0.001460805 23 1 0.000225638 -0.000001469 -0.000154746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271713 RMS 0.000782980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004067015 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.44608 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701724 -0.731196 1.468808 2 6 0 -0.701534 0.730837 1.468935 3 6 0 -1.373028 1.420874 0.534659 4 6 0 -1.373312 -1.420900 0.534354 5 1 0 -0.115690 -1.227062 2.239457 6 1 0 -0.115303 1.226419 2.239614 7 1 0 -1.355040 2.508906 0.502227 8 1 0 -1.355607 -2.508932 0.501743 9 6 0 -2.211134 -0.771461 -0.527396 10 1 0 -1.885631 -1.139876 -1.521562 11 1 0 -3.256030 -1.131673 -0.408675 12 6 0 -2.211176 0.771827 -0.527073 13 1 0 -3.256048 1.131938 -0.407805 14 1 0 -1.886067 1.140670 -1.521206 15 6 0 2.415307 0.000041 0.354659 16 1 0 3.491257 0.000055 0.138452 17 1 0 2.126961 0.000068 1.413490 18 8 0 1.820018 -1.167059 -0.284921 19 8 0 1.819976 1.167078 -0.284998 20 6 0 0.935149 -0.672741 -1.256551 21 1 0 0.437283 -1.450668 -1.791157 22 6 0 0.935118 0.672664 -1.256590 23 1 0 0.437207 1.450534 -1.791237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462033 0.000000 3 C 2.440224 1.341614 0.000000 4 C 1.341614 2.440226 2.841774 0.000000 5 H 1.087758 2.184098 3.390988 2.127572 0.000000 6 H 2.184100 1.087757 2.127571 3.390988 2.453481 7 H 3.443743 2.126764 1.088664 3.929981 4.302489 8 H 2.126763 3.443744 3.929982 1.088664 2.490027 9 C 2.502953 2.919098 2.576182 1.500344 3.500562 10 H 3.242063 3.720850 3.323891 2.137343 4.157590 11 H 3.195279 3.676930 3.309240 2.125461 4.108946 12 C 2.919087 2.502948 1.500343 2.576179 4.005035 13 H 3.676618 3.195086 2.125438 3.308979 4.736530 14 H 3.721121 3.242225 2.137359 3.324137 4.783615 15 C 3.389973 3.389745 4.050019 4.050308 3.385881 16 H 4.459335 4.459117 5.083009 5.083295 4.350874 17 H 2.922202 2.921896 3.878267 3.878652 2.686550 18 O 3.102374 3.610574 4.191021 3.306509 3.181674 19 O 3.610852 3.102353 3.306285 4.191188 3.981404 20 C 3.179678 3.475203 3.594348 3.015970 3.692371 21 H 3.527372 4.084613 4.114900 2.947395 4.074509 22 C 3.475323 3.179701 3.015946 3.594348 4.115276 23 H 4.084728 3.527522 2.947477 4.114788 4.870493 6 7 8 9 10 6 H 0.000000 7 H 2.490028 0.000000 8 H 4.302487 5.017838 0.000000 9 C 4.005045 3.543138 2.193140 0.000000 10 H 4.783290 4.206051 2.499801 1.109075 0.000000 11 H 4.736898 4.206819 2.517402 1.111600 1.765383 12 C 3.500557 2.193142 3.543140 1.543288 2.179357 13 H 4.108775 2.517544 4.206529 2.174643 2.877436 14 H 4.157731 2.499668 4.206341 2.179351 2.280546 15 C 3.385417 4.531192 4.531707 4.772547 4.828840 16 H 4.350418 5.469302 5.469834 5.792742 5.741604 17 H 2.685920 4.387368 4.388011 4.814703 5.100480 18 O 3.980891 4.920703 3.536108 4.057768 3.906643 19 O 3.181587 3.535668 4.921010 4.479569 4.536811 20 C 4.115025 4.296644 3.422098 3.231178 2.871454 21 H 4.870243 4.914292 3.097058 3.012064 2.359069 22 C 3.692354 3.421994 4.296709 3.537813 3.363352 23 H 4.074709 3.097140 4.914195 3.680797 3.489775 11 12 13 14 15 11 H 0.000000 12 C 2.174638 0.000000 13 H 2.263611 1.111603 0.000000 14 H 2.877163 1.109073 1.765386 0.000000 15 C 5.833311 4.772573 5.833251 4.829257 0.000000 16 H 6.863384 5.792780 6.863358 5.742045 1.097458 17 H 5.794628 4.814647 5.794396 5.100765 1.097391 18 O 5.077680 4.479782 5.573772 4.537519 1.457929 19 O 5.573633 4.057710 5.077630 3.906873 1.457929 20 C 4.300639 3.538118 4.641483 3.364188 2.288996 21 H 3.956460 3.681268 4.714256 3.490825 3.259090 22 C 4.641154 3.231284 4.300841 2.871956 2.288997 23 H 4.713732 3.012090 3.956706 2.359350 3.259092 16 17 18 19 20 16 H 0.000000 17 H 1.867359 0.000000 18 O 2.081932 2.083507 0.000000 19 O 2.081931 2.083510 2.334137 0.000000 20 C 2.988708 3.000368 1.404068 2.260922 0.000000 21 H 3.892909 3.902488 2.064252 3.321588 1.067166 22 C 2.988711 3.000367 2.260923 1.404069 1.345405 23 H 3.892917 3.902485 3.321588 2.064255 2.245469 21 22 23 21 H 0.000000 22 C 2.245471 0.000000 23 H 2.901202 1.067166 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980409 0.9150570 0.8690124 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5432810313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.527673007257E-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=4.08D-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 -0.001166916 -0.000001687 0.000570943 2 6 -0.001166878 0.000001684 0.000570897 3 6 -0.001620613 0.000012536 0.000922282 4 6 -0.001620686 -0.000012447 0.000922259 5 1 -0.000098652 0.000000888 0.000048938 6 1 -0.000098644 -0.000000888 0.000048931 7 1 -0.000183430 -0.000003565 0.000112366 8 1 -0.000183444 0.000003580 0.000112356 9 6 -0.001111400 -0.000001557 0.000540254 10 1 -0.000031644 0.000006625 0.000068884 11 1 -0.000091026 -0.000002497 -0.000016454 12 6 -0.001111596 0.000001731 0.000540261 13 1 -0.000091073 0.000002518 -0.000016426 14 1 -0.000031688 -0.000006607 0.000068846 15 6 0.000424856 0.000000041 0.000197177 16 1 0.000032578 0.000000023 0.000162733 17 1 -0.000099212 -0.000000010 -0.000051808 18 8 0.001886908 0.000013607 -0.000978942 19 8 0.001886385 -0.000013691 -0.000978754 20 6 0.002035940 0.000000794 -0.001286000 21 1 0.000202225 0.000001459 -0.000136375 22 6 0.002035807 -0.000001049 -0.001285995 23 1 0.000202203 -0.000001488 -0.000136376 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035940 RMS 0.000707526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004356139 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.70395 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709637 -0.731195 1.472716 2 6 0 -0.709447 0.730836 1.472842 3 6 0 -1.383578 1.420926 0.540605 4 6 0 -1.383862 -1.420952 0.540300 5 1 0 -0.123761 -1.226995 2.243528 6 1 0 -0.123373 1.226353 2.243685 7 1 0 -1.368962 2.509091 0.510627 8 1 0 -1.369529 -2.509115 0.510143 9 6 0 -2.218531 -0.771445 -0.523783 10 1 0 -1.888338 -1.139489 -1.516631 11 1 0 -3.263729 -1.131979 -0.409541 12 6 0 -2.218574 0.771812 -0.523459 13 1 0 -3.263751 1.132244 -0.408667 14 1 0 -1.888778 1.140285 -1.516277 15 6 0 2.418200 0.000041 0.355865 16 1 0 3.496259 0.000057 0.150764 17 1 0 2.118761 0.000067 1.411702 18 8 0 1.829441 -1.167053 -0.289844 19 8 0 1.829396 1.167072 -0.289920 20 6 0 0.948547 -0.672737 -1.265000 21 1 0 0.452927 -1.450599 -1.801769 22 6 0 0.948514 0.672658 -1.265040 23 1 0 0.452849 1.450462 -1.801849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462031 0.000000 3 C 2.440216 1.341546 0.000000 4 C 1.341546 2.440218 2.841879 0.000000 5 H 1.087759 2.184053 3.390955 2.127548 0.000000 6 H 2.184054 1.087759 2.127547 3.390956 2.453348 7 H 3.443803 2.126737 1.088675 3.930183 4.302535 8 H 2.126736 3.443803 3.930185 1.088675 2.490059 9 C 2.502876 2.919023 2.576153 1.500267 3.500514 10 H 3.239172 3.718178 3.323061 2.136511 4.154538 11 H 3.197954 3.679375 3.309845 2.125936 4.111837 12 C 2.919013 2.502871 1.500266 2.576149 4.004959 13 H 3.679064 3.197761 2.125913 3.309582 4.739166 14 H 3.718453 3.239337 2.136528 3.323310 4.780737 15 C 3.400798 3.400569 4.062827 4.063116 3.395653 16 H 4.468988 4.468768 5.097417 5.097704 4.357737 17 H 2.922038 2.921732 3.878664 3.879047 2.688220 18 O 3.121459 3.626981 4.208417 3.328501 3.199463 19 O 3.627256 3.121434 3.328275 4.208581 3.995590 20 C 3.201262 3.494959 3.616966 3.042871 3.710367 21 H 3.548429 4.102785 4.135834 2.976568 4.092310 22 C 3.495079 3.201283 3.042846 3.616964 4.131405 23 H 4.102898 3.548576 2.976646 4.135721 4.885318 6 7 8 9 10 6 H 0.000000 7 H 2.490060 0.000000 8 H 4.302534 5.018206 0.000000 9 C 4.004967 3.543118 2.193012 0.000000 10 H 4.780407 4.206146 2.500570 1.109158 0.000000 11 H 4.739533 4.206452 2.516012 1.111520 1.765618 12 C 3.500509 2.193014 3.543120 1.543258 2.179110 13 H 4.111667 2.516155 4.206160 2.174804 2.877519 14 H 4.154682 2.500435 4.206438 2.179105 2.279775 15 C 3.395188 4.545534 4.546049 4.782075 4.832292 16 H 4.357277 5.485903 5.486438 5.805950 5.750884 17 H 2.687590 4.389914 4.390556 4.811802 5.092207 18 O 3.995078 4.938073 3.560130 4.073980 3.915054 19 O 3.199371 3.559688 4.938378 4.494246 4.543852 20 C 4.131154 4.318301 3.449188 3.254155 2.886016 21 H 4.885069 4.934126 3.128377 3.038286 2.378994 22 C 3.710347 3.449083 4.318365 3.558802 3.375634 23 H 4.092505 3.128455 4.934027 3.702242 3.502907 11 12 13 14 15 11 H 0.000000 12 C 2.174798 0.000000 13 H 2.264223 1.111523 0.000000 14 H 2.877245 1.109155 1.765620 0.000000 15 C 5.843940 4.782104 5.843883 4.832715 0.000000 16 H 6.876983 5.805989 6.876958 5.751328 1.097396 17 H 5.793933 4.811748 5.793705 5.092498 1.097477 18 O 5.094698 4.494464 5.589409 4.544569 1.457973 19 O 5.589264 4.073921 5.094650 3.915289 1.457974 20 C 4.322729 3.559110 4.662051 3.376478 2.289043 21 H 3.981627 3.702716 4.735558 3.503965 3.259147 22 C 4.661715 3.254262 4.322936 2.886525 2.289044 23 H 4.735027 3.038313 3.981876 2.379281 3.259149 16 17 18 19 20 16 H 0.000000 17 H 1.867476 0.000000 18 O 2.081961 2.083539 0.000000 19 O 2.081960 2.083542 2.334125 0.000000 20 C 2.991301 2.997800 1.404014 2.260879 0.000000 21 H 3.895980 3.899466 2.064245 3.321529 1.067159 22 C 2.991304 2.997800 2.260880 1.404015 1.345395 23 H 3.895987 3.899464 3.321529 2.064248 2.245417 21 22 23 21 H 0.000000 22 C 2.245419 0.000000 23 H 2.901062 1.067159 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941303 0.9069986 0.8626335 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0113387720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.531887420664E-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=3.92D-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=7.18D-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 -0.001106650 -0.000000316 0.000549474 2 6 -0.001106579 0.000000332 0.000549412 3 6 -0.001418463 0.000008361 0.000790421 4 6 -0.001418546 -0.000008273 0.000790417 5 1 -0.000095488 0.000000830 0.000048451 6 1 -0.000095469 -0.000000829 0.000048437 7 1 -0.000153780 -0.000002467 0.000091967 8 1 -0.000153797 0.000002481 0.000091963 9 6 -0.001018818 -0.000000991 0.000492920 10 1 -0.000037367 0.000005129 0.000059671 11 1 -0.000083666 -0.000002074 -0.000006569 12 6 -0.001019075 0.000001143 0.000493009 13 1 -0.000083718 0.000002081 -0.000006516 14 1 -0.000037432 -0.000005099 0.000059641 15 6 0.000407947 0.000000031 0.000150551 16 1 0.000026792 0.000000020 0.000143356 17 1 -0.000084731 -0.000000010 -0.000052955 18 8 0.001733788 0.000013817 -0.000892809 19 8 0.001733304 -0.000013900 -0.000892642 20 6 0.001824843 0.000000669 -0.001133920 21 1 0.000181112 0.000001447 -0.000120188 22 6 0.001824707 -0.000000909 -0.001133904 23 1 0.000181087 -0.000001473 -0.000120186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824843 RMS 0.000638741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004678094 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 6.96182 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717943 -0.731192 1.476860 2 6 0 -0.717752 0.730832 1.476985 3 6 0 -1.393857 1.420961 0.546289 4 6 0 -1.394141 -1.420986 0.545984 5 1 0 -0.132384 -1.226925 2.247957 6 1 0 -0.131994 1.226283 2.248112 7 1 0 -1.381982 2.509222 0.518304 8 1 0 -1.382551 -2.509246 0.517820 9 6 0 -2.226050 -0.771432 -0.520132 10 1 0 -1.891762 -1.139147 -1.511813 11 1 0 -3.271495 -1.132249 -0.409767 12 6 0 -2.226096 0.771800 -0.519807 13 1 0 -3.271521 1.132514 -0.408887 14 1 0 -1.892209 1.139946 -1.511461 15 6 0 2.421297 0.000042 0.356858 16 1 0 3.501318 0.000059 0.162712 17 1 0 2.110955 0.000067 1.409633 18 8 0 1.839029 -1.167045 -0.294818 19 8 0 1.838981 1.167062 -0.294893 20 6 0 0.961893 -0.672735 -1.273288 21 1 0 0.468495 -1.450529 -1.812189 22 6 0 0.961859 0.672653 -1.273327 23 1 0 0.468415 1.450390 -1.812268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462024 0.000000 3 C 2.440201 1.341488 0.000000 4 C 1.341488 2.440202 2.841946 0.000000 5 H 1.087760 2.184002 3.390912 2.127535 0.000000 6 H 2.184004 1.087759 2.127534 3.390913 2.453208 7 H 3.443844 2.126721 1.088686 3.930324 4.302556 8 H 2.126720 3.443844 3.930326 1.088686 2.490108 9 C 2.502795 2.918944 2.576118 1.500198 3.500461 10 H 3.236733 3.715916 3.322325 2.135787 4.151985 11 H 3.200130 3.681373 3.310355 2.126331 4.114180 12 C 2.918936 2.502790 1.500197 2.576115 4.004878 13 H 3.681060 3.199937 2.126308 3.310090 4.741303 14 H 3.716196 3.236902 2.135804 3.322577 4.778314 15 C 3.412321 3.412091 4.075572 4.075862 3.406316 16 H 4.479271 4.479050 5.111636 5.111925 4.365492 17 H 2.922657 2.922351 3.879176 3.879559 2.690886 18 O 3.141164 3.643947 4.225728 3.350347 3.218036 19 O 3.644219 3.141135 3.350118 4.225890 4.010429 20 C 3.223132 3.514998 3.639227 3.069287 3.728771 21 H 3.569723 4.121188 4.156468 3.005206 4.110455 22 C 3.515116 3.223150 3.069261 3.639224 4.147916 23 H 4.121299 3.569866 3.005281 4.156353 4.900449 6 7 8 9 10 6 H 0.000000 7 H 2.490108 0.000000 8 H 4.302555 5.018468 0.000000 9 C 4.004886 3.543091 2.192905 0.000000 10 H 4.777978 4.206168 2.501175 1.109231 0.000000 11 H 4.741673 4.206173 2.514885 1.111451 1.765847 12 C 3.500456 2.192907 3.543092 1.543231 2.178893 13 H 4.114009 2.515029 4.205878 2.174947 2.877608 14 H 4.152132 2.501038 4.206463 2.178887 2.279094 15 C 3.405848 4.559274 4.559791 4.791880 4.836544 16 H 4.365028 5.501723 5.502262 5.819297 5.760827 17 H 2.690255 4.392145 4.392785 4.809243 5.084721 18 O 4.009918 4.954898 3.583359 4.090494 3.924367 19 O 3.217938 3.582915 4.955201 4.509209 4.551696 20 C 4.147664 4.339170 3.475235 3.277189 2.901341 21 H 4.900200 4.953291 3.158512 3.064500 2.399583 22 C 3.728747 3.475128 4.339234 3.579867 3.388606 23 H 4.110645 3.158585 4.953192 3.723742 3.516591 11 12 13 14 15 11 H 0.000000 12 C 2.174941 0.000000 13 H 2.264763 1.111455 0.000000 14 H 2.877330 1.109229 1.765849 0.000000 15 C 5.854714 4.791911 5.854659 4.836976 0.000000 16 H 6.890634 5.819337 6.890611 5.761279 1.097332 17 H 5.793369 4.809191 5.793143 5.085021 1.097564 18 O 5.111935 4.509432 5.605239 4.552424 1.458015 19 O 5.605086 4.090436 5.111890 3.924609 1.458015 20 C 4.344927 3.580179 4.682724 3.389460 2.289075 21 H 4.006946 3.724221 4.757005 3.517659 3.259196 22 C 4.682381 3.277298 4.345139 2.901857 2.289076 23 H 4.756465 3.064528 4.007199 2.399877 3.259198 16 17 18 19 20 16 H 0.000000 17 H 1.867597 0.000000 18 O 2.081986 2.083565 0.000000 19 O 2.081985 2.083568 2.334107 0.000000 20 C 2.993898 2.995175 1.403964 2.260839 0.000000 21 H 3.899032 3.896414 2.064253 3.321477 1.067155 22 C 2.993901 2.995174 2.260840 1.403965 1.345388 23 H 3.899039 3.896411 3.321476 2.064256 2.245368 21 22 23 21 H 0.000000 22 C 2.245370 0.000000 23 H 2.900920 1.067155 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903261 0.8989602 0.8562232 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4792908649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.535678819655E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=7.78D-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 -0.001039129 0.000000497 0.000521936 2 6 -0.001039019 -0.000000467 0.000521852 3 6 -0.001246118 0.000005683 0.000681188 4 6 -0.001246213 -0.000005599 0.000681204 5 1 -0.000091063 0.000000772 0.000046961 6 1 -0.000091037 -0.000000769 0.000046942 7 1 -0.000129879 -0.000001642 0.000075833 8 1 -0.000129902 0.000001655 0.000075837 9 6 -0.000928961 -0.000000618 0.000446662 10 1 -0.000040126 0.000003974 0.000051804 11 1 -0.000076471 -0.000001709 -0.000000008 12 6 -0.000929284 0.000000753 0.000446827 13 1 -0.000076528 0.000001704 0.000000067 14 1 -0.000040212 -0.000003934 0.000051780 15 6 0.000393261 0.000000023 0.000107590 16 1 0.000022378 0.000000019 0.000124350 17 1 -0.000070503 -0.000000011 -0.000052729 18 8 0.001582216 0.000013779 -0.000807144 19 8 0.001581768 -0.000013861 -0.000806995 20 6 0.001635350 0.000000554 -0.001001050 21 1 0.000162143 0.000001412 -0.000105944 22 6 0.001635212 -0.000000779 -0.001001024 23 1 0.000162116 -0.000001437 -0.000105939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635350 RMS 0.000575795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004982828 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.21971 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726585 -0.731187 1.481205 2 6 0 -0.726393 0.730828 1.481330 3 6 0 -1.403920 1.420982 0.551758 4 6 0 -1.404205 -1.421006 0.551453 5 1 0 -0.141476 -1.226851 2.252689 6 1 0 -0.141083 1.226209 2.252842 7 1 0 -1.394270 2.509317 0.525388 8 1 0 -1.394842 -2.509339 0.524905 9 6 0 -2.233661 -0.771419 -0.516464 10 1 0 -1.895755 -1.138844 -1.507100 11 1 0 -3.279310 -1.132489 -0.409496 12 6 0 -2.233710 0.771789 -0.516138 13 1 0 -3.279341 1.132753 -0.408607 14 1 0 -1.896213 1.139647 -1.506749 15 6 0 2.424624 0.000042 0.357614 16 1 0 3.506445 0.000061 0.174148 17 1 0 2.103689 0.000066 1.407297 18 8 0 1.848730 -1.167033 -0.299806 19 8 0 1.848679 1.167050 -0.299880 20 6 0 0.975195 -0.672734 -1.281434 21 1 0 0.483996 -1.450460 -1.822435 22 6 0 0.975160 0.672650 -1.281473 23 1 0 0.483913 1.450318 -1.822514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462015 0.000000 3 C 2.440181 1.341439 0.000000 4 C 1.341439 2.440183 2.841988 0.000000 5 H 1.087760 2.183948 3.390862 2.127530 0.000000 6 H 2.183950 1.087760 2.127529 3.390863 2.453060 7 H 3.443872 2.126713 1.088697 3.930422 4.302559 8 H 2.126712 3.443872 3.930423 1.088697 2.490168 9 C 2.502715 2.918867 2.576081 1.500136 3.500409 10 H 3.234674 3.714000 3.321672 2.135153 4.149850 11 H 3.201906 3.683010 3.310788 2.126660 4.116082 12 C 2.918859 2.502710 1.500135 2.576078 4.004798 13 H 3.682693 3.201711 2.126637 3.310520 4.743040 14 H 3.714286 3.234846 2.135171 3.321930 4.776274 15 C 3.424511 3.424280 4.088338 4.088629 3.417813 16 H 4.490174 4.489951 5.125747 5.126039 4.374125 17 H 2.924149 2.923844 3.879983 3.880365 2.694584 18 O 3.161363 3.661364 4.242961 3.372052 3.237241 19 O 3.661634 3.161329 3.371820 4.243120 4.025804 20 C 3.245250 3.535287 3.661205 3.095308 3.747536 21 H 3.591226 4.139798 4.176865 3.033400 4.128905 22 C 3.535405 3.245266 3.095280 3.661201 4.164767 23 H 4.139907 3.591364 3.033470 4.176747 4.915854 6 7 8 9 10 6 H 0.000000 7 H 2.490168 0.000000 8 H 4.302557 5.018656 0.000000 9 C 4.004805 3.543059 2.192814 0.000000 10 H 4.775931 4.206135 2.501643 1.109298 0.000000 11 H 4.743413 4.205965 2.513969 1.111393 1.766069 12 C 3.500405 2.192816 3.543059 1.543208 2.178701 13 H 4.115910 2.514114 4.205665 2.175075 2.877699 14 H 4.150000 2.501505 4.206435 2.178695 2.278491 15 C 3.417342 4.572588 4.573106 4.801957 4.841477 16 H 4.373656 5.516950 5.517493 5.832748 5.771262 17 H 2.693952 4.394294 4.394935 4.807146 5.078029 18 O 4.025292 4.971272 3.605925 4.107234 3.934403 19 O 3.237135 3.605477 4.971574 4.524387 4.560188 20 C 4.164513 4.359405 3.500437 3.300254 2.917283 21 H 4.915604 4.971920 3.187674 3.090683 2.420694 22 C 3.747507 3.500327 4.359469 3.600988 3.402143 23 H 4.129088 3.187741 4.971819 3.745276 3.530732 11 12 13 14 15 11 H 0.000000 12 C 2.175069 0.000000 13 H 2.265243 1.111397 0.000000 14 H 2.877417 1.109295 1.766071 0.000000 15 C 5.865659 4.801991 5.865608 4.841920 0.000000 16 H 6.904330 5.832790 6.904309 5.771723 1.097267 17 H 5.793108 4.807098 5.792884 5.078339 1.097648 18 O 5.129330 4.524616 5.621207 4.560930 1.458053 19 O 5.621048 4.107177 5.129288 3.934654 1.458054 20 C 4.367203 3.601305 4.703476 3.403010 2.289094 21 H 4.032366 3.745762 4.778557 3.531814 3.259234 22 C 4.703126 3.300366 4.367422 2.917811 2.289095 23 H 4.778009 3.090712 4.032625 2.420997 3.259236 16 17 18 19 20 16 H 0.000000 17 H 1.867720 0.000000 18 O 2.082008 2.083585 0.000000 19 O 2.082007 2.083588 2.334084 0.000000 20 C 2.996430 2.992563 1.403919 2.260802 0.000000 21 H 3.901993 3.893404 2.064274 3.321429 1.067153 22 C 2.996433 2.992562 2.260803 1.403920 1.345384 23 H 3.901999 3.893402 3.321429 2.064277 2.245322 21 22 23 21 H 0.000000 22 C 2.245324 0.000000 23 H 2.900778 1.067153 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866238 0.8909534 0.8497922 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9476611427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.539086337891E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000966870 0.000000908 0.000489859 2 6 -0.000966726 -0.000000866 0.000489754 3 6 -0.001098708 0.000003960 0.000590557 4 6 -0.001098823 -0.000003877 0.000590593 5 1 -0.000085728 0.000000712 0.000044708 6 1 -0.000085693 -0.000000709 0.000044684 7 1 -0.000110662 -0.000001075 0.000063164 8 1 -0.000110690 0.000001088 0.000063174 9 6 -0.000842627 -0.000000405 0.000402146 10 1 -0.000040637 0.000003102 0.000045118 11 1 -0.000069483 -0.000001400 0.000003992 12 6 -0.000843013 0.000000526 0.000402379 13 1 -0.000069547 0.000001382 0.000004090 14 1 -0.000040744 -0.000003052 0.000045098 15 6 0.000379541 0.000000017 0.000069222 16 1 0.000019163 0.000000016 0.000106239 17 1 -0.000057025 -0.000000010 -0.000051296 18 8 0.001434566 0.000013425 -0.000724005 19 8 0.001434148 -0.000013508 -0.000723866 20 6 0.001464747 0.000000444 -0.000884424 21 1 0.000145115 0.000001365 -0.000093399 22 6 0.001464607 -0.000000655 -0.000884393 23 1 0.000145088 -0.000001388 -0.000093393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464747 RMS 0.000518053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005236157 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.47759 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735512 -0.731181 1.485721 2 6 0 -0.735318 0.730823 1.485845 3 6 0 -1.413821 1.420994 0.557059 4 6 0 -1.414107 -1.421018 0.556755 5 1 0 -0.150961 -1.226775 2.257672 6 1 0 -0.150563 1.226133 2.257822 7 1 0 -1.405990 2.509386 0.532005 8 1 0 -1.406566 -2.509407 0.531524 9 6 0 -2.241338 -0.771408 -0.512796 10 1 0 -1.900183 -1.138573 -1.502482 11 1 0 -3.287161 -1.132705 -0.408858 12 6 0 -2.241391 0.771779 -0.512467 13 1 0 -3.287198 1.132965 -0.407957 14 1 0 -1.900655 1.139382 -1.502132 15 6 0 2.428205 0.000042 0.358116 16 1 0 3.511658 0.000063 0.184950 17 1 0 2.097084 0.000065 1.404716 18 8 0 1.858501 -1.167019 -0.304779 19 8 0 1.858447 1.167036 -0.304852 20 6 0 0.988464 -0.672734 -1.289457 21 1 0 0.499444 -1.450391 -1.832529 22 6 0 0.988428 0.672649 -1.289496 23 1 0 0.499358 1.450246 -1.832607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462004 0.000000 3 C 2.440159 1.341397 0.000000 4 C 1.341397 2.440160 2.842013 0.000000 5 H 1.087760 2.183891 3.390809 2.127532 0.000000 6 H 2.183892 1.087759 2.127531 3.390809 2.452908 7 H 3.443892 2.126710 1.088708 3.930490 4.302548 8 H 2.126709 3.443892 3.930491 1.088708 2.490237 9 C 2.502639 2.918794 2.576044 1.500080 3.500361 10 H 3.232922 3.712364 3.321091 2.134596 4.148050 11 H 3.203368 3.684364 3.311160 2.126937 4.117643 12 C 2.918787 2.502635 1.500079 2.576042 4.004720 13 H 3.684042 3.203170 2.126913 3.310886 4.744464 14 H 3.712659 3.233100 2.134615 3.321354 4.774543 15 C 3.437336 3.437104 4.101200 4.101491 3.430085 16 H 4.501685 4.501459 5.139830 5.140124 4.383615 17 H 2.926582 2.926276 3.881239 3.881621 2.699329 18 O 3.181940 3.679135 4.260125 3.393629 3.256941 19 O 3.679402 3.181901 3.393394 4.260282 4.041606 20 C 3.267586 3.555797 3.682973 3.121022 3.766613 21 H 3.612916 4.158597 4.197090 3.061244 4.147623 22 C 3.555915 3.267598 3.120991 3.682968 4.181915 23 H 4.158705 3.613048 3.061309 4.196970 4.931505 6 7 8 9 10 6 H 0.000000 7 H 2.490237 0.000000 8 H 4.302547 5.018793 0.000000 9 C 4.004727 3.543025 2.192735 0.000000 10 H 4.774191 4.206063 2.502004 1.109358 0.000000 11 H 4.744844 4.205812 2.513218 1.111343 1.766283 12 C 3.500357 2.192737 3.543026 1.543187 2.178531 13 H 4.117468 2.513366 4.205506 2.175191 2.877791 14 H 4.148205 2.501863 4.206369 2.178525 2.277955 15 C 3.429610 4.585640 4.586160 4.812302 4.846980 16 H 4.383139 5.531763 5.532311 5.846279 5.782036 17 H 2.698694 4.396571 4.397212 4.805614 5.072124 18 O 4.041094 4.987290 3.627956 4.124131 3.944998 19 O 3.256826 3.627503 4.987591 4.539718 4.569185 20 C 4.181659 4.379157 3.524983 3.323335 2.933712 21 H 4.931254 4.990143 3.216074 3.116825 2.442206 22 C 3.766578 3.524869 4.379222 3.622147 3.416132 23 H 4.147799 3.216133 4.990041 3.766837 3.545245 11 12 13 14 15 11 H 0.000000 12 C 2.175185 0.000000 13 H 2.265670 1.111347 0.000000 14 H 2.877503 1.109356 1.766284 0.000000 15 C 5.876799 4.812340 5.876752 4.847437 0.000000 16 H 6.918071 5.846324 6.918052 5.782510 1.097204 17 H 5.793298 4.805569 5.793077 5.072448 1.097730 18 O 5.146828 4.539954 5.637268 4.569945 1.458089 19 O 5.637101 4.124076 5.146791 3.945262 1.458090 20 C 4.389532 3.622470 4.724286 3.417017 2.289100 21 H 4.057849 3.767330 4.800186 3.546345 3.259264 22 C 4.723926 3.323451 4.389758 2.934255 2.289101 23 H 4.799627 3.116856 4.058115 2.442522 3.259265 16 17 18 19 20 16 H 0.000000 17 H 1.867845 0.000000 18 O 2.082028 2.083597 0.000000 19 O 2.082027 2.083600 2.334055 0.000000 20 C 2.998840 2.990027 1.403878 2.260768 0.000000 21 H 3.904801 3.890505 2.064305 3.321387 1.067154 22 C 2.998842 2.990027 2.260768 1.403879 1.345382 23 H 3.904807 3.890503 3.321386 2.064308 2.245280 21 22 23 21 H 0.000000 22 C 2.245281 0.000000 23 H 2.900637 1.067154 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830189 0.8829869 0.8433492 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4168535129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.542144224407E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000892188 0.000001061 0.000454821 2 6 -0.000892010 -0.000001011 0.000454692 3 6 -0.000971748 0.000002843 0.000514840 4 6 -0.000971890 -0.000002761 0.000514902 5 1 -0.000079800 0.000000652 0.000041921 6 1 -0.000079756 -0.000000648 0.000041891 7 1 -0.000095141 -0.000000713 0.000053209 8 1 -0.000095174 0.000000725 0.000053225 9 6 -0.000760521 -0.000000310 0.000359934 10 1 -0.000039554 0.000002451 0.000039434 11 1 -0.000062768 -0.000001137 0.000006128 12 6 -0.000760974 0.000000418 0.000360232 13 1 -0.000062840 0.000001109 0.000006247 14 1 -0.000039683 -0.000002391 0.000039417 15 6 0.000365705 0.000000011 0.000036094 16 1 0.000016915 0.000000014 0.000089444 17 1 -0.000044687 -0.000000010 -0.000048890 18 8 0.001292834 0.000012772 -0.000644974 19 8 0.001292439 -0.000012854 -0.000644843 20 6 0.001310692 0.000000336 -0.000781562 21 1 0.000129815 0.000001315 -0.000082325 22 6 0.001310545 -0.000000535 -0.000781518 23 1 0.000129788 -0.000001336 -0.000082318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310692 RMS 0.000465029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005421752 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.73548 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744675 -0.731175 1.490376 2 6 0 -0.744479 0.730817 1.490498 3 6 0 -1.423609 1.421001 0.562232 4 6 0 -1.423897 -1.421024 0.561929 5 1 0 -0.160769 -1.226697 2.262860 6 1 0 -0.160365 1.226055 2.263006 7 1 0 -1.417287 2.509437 0.538267 8 1 0 -1.417867 -2.509457 0.537788 9 6 0 -2.249057 -0.771398 -0.509140 10 1 0 -1.904928 -1.138329 -1.497946 11 1 0 -3.295034 -1.132900 -0.407968 12 6 0 -2.249115 0.771770 -0.508807 13 1 0 -3.295079 1.133155 -0.407050 14 1 0 -1.905419 1.139146 -1.497596 15 6 0 2.432054 0.000042 0.358355 16 1 0 3.516974 0.000064 0.195034 17 1 0 2.091227 0.000064 1.401915 18 8 0 1.868305 -1.167004 -0.309712 19 8 0 1.868248 1.167020 -0.309784 20 6 0 1.001709 -0.672735 -1.297375 21 1 0 0.514853 -1.450323 -1.842492 22 6 0 1.001671 0.672648 -1.297413 23 1 0 0.514764 1.450176 -1.842569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461992 0.000000 3 C 2.440136 1.341361 0.000000 4 C 1.341361 2.440137 2.842025 0.000000 5 H 1.087759 2.183832 3.390752 2.127539 0.000000 6 H 2.183833 1.087758 2.127538 3.390753 2.452752 7 H 3.443906 2.126712 1.088718 3.930537 4.302529 8 H 2.126711 3.443906 3.930538 1.088718 2.490311 9 C 2.502569 2.918726 2.576008 1.500030 3.500319 10 H 3.231413 3.710950 3.320568 2.134102 4.146512 11 H 3.204594 3.685505 3.311485 2.127174 4.118949 12 C 2.918719 2.502565 1.500029 2.576006 4.004648 13 H 3.685175 3.204392 2.127150 3.311204 4.745653 14 H 3.711254 3.231597 2.134121 3.320839 4.773054 15 C 3.450762 3.450528 4.114222 4.114514 3.443074 16 H 4.513787 4.513558 5.153955 5.154251 4.393932 17 H 2.929996 2.929689 3.883066 3.883448 2.705116 18 O 3.202800 3.697177 4.277236 3.415095 3.277015 19 O 3.697443 3.202754 3.414856 4.277391 4.057743 20 C 3.290111 3.576502 3.704596 3.146508 3.785961 21 H 3.634776 4.177573 4.217207 3.088827 4.166580 22 C 3.576620 3.290118 3.146474 3.704591 4.199324 23 H 4.177679 3.634901 3.088885 4.217085 4.947377 6 7 8 9 10 6 H 0.000000 7 H 2.490310 0.000000 8 H 4.302528 5.018894 0.000000 9 C 4.004654 3.542991 2.192666 0.000000 10 H 4.772690 4.205966 2.502285 1.109414 0.000000 11 H 4.746043 4.205700 2.512592 1.111299 1.766486 12 C 3.500315 2.192667 3.542991 1.543169 2.178380 13 H 4.118770 2.512743 4.205386 2.175295 2.877883 14 H 4.146672 2.502140 4.206280 2.178374 2.277475 15 C 3.442592 4.598571 4.599095 4.822911 4.852953 16 H 4.393447 5.546322 5.546876 5.859874 5.793025 17 H 2.704478 4.399149 4.399790 4.804722 5.066990 18 O 4.057229 5.003038 3.649570 4.141129 3.956010 19 O 3.276889 3.649111 5.003340 4.555152 4.578561 20 C 4.199063 4.398561 3.549045 3.346420 2.950516 21 H 4.947124 5.008081 3.243903 3.142924 2.464020 22 C 3.785917 3.548925 4.398627 3.643333 3.430477 23 H 4.166746 3.243953 5.007979 3.788421 3.560061 11 12 13 14 15 11 H 0.000000 12 C 2.175289 0.000000 13 H 2.266055 1.111303 0.000000 14 H 2.877587 1.109411 1.766488 0.000000 15 C 5.888153 4.822954 5.888110 4.853430 0.000000 16 H 6.931859 5.859924 6.931844 5.793517 1.097144 17 H 5.794057 4.804682 5.793837 5.067332 1.097807 18 O 5.164386 4.555396 5.653383 4.579343 1.458123 19 O 5.653207 4.141077 5.164354 3.956291 1.458123 20 C 4.411892 3.643665 4.745135 3.431384 2.289095 21 H 4.083363 3.788923 4.821871 3.561183 3.259286 22 C 4.744764 3.346541 4.412128 2.951079 2.289096 23 H 4.821298 3.142958 4.083640 2.464352 3.259288 16 17 18 19 20 16 H 0.000000 17 H 1.867971 0.000000 18 O 2.082048 2.083604 0.000000 19 O 2.082047 2.083607 2.334023 0.000000 20 C 3.001083 2.987620 1.403841 2.260735 0.000000 21 H 3.907411 3.887770 2.064344 3.321349 1.067157 22 C 3.001085 2.987620 2.260735 1.403841 1.345383 23 H 3.907418 3.887768 3.321348 2.064347 2.245240 21 22 23 21 H 0.000000 22 C 2.245241 0.000000 23 H 2.900499 1.067157 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795077 0.8750675 0.8369013 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8871925446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.544882979214E-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 -0.000817083 0.000001056 0.000418264 2 6 -0.000816862 -0.000001000 0.000418105 3 6 -0.000861313 0.000002105 0.000450850 4 6 -0.000861480 -0.000002025 0.000450935 5 1 -0.000073557 0.000000591 0.000038809 6 1 -0.000073505 -0.000000585 0.000038773 7 1 -0.000082458 -0.000000494 0.000045314 8 1 -0.000082499 0.000000505 0.000045336 9 6 -0.000683215 -0.000000289 0.000320459 10 1 -0.000037436 0.000001969 0.000034577 11 1 -0.000056387 -0.000000919 0.000006994 12 6 -0.000683741 0.000000386 0.000320821 13 1 -0.000056468 0.000000881 0.000007137 14 1 -0.000037587 -0.000001899 0.000034561 15 6 0.000350903 0.000000006 0.000008538 16 1 0.000015373 0.000000013 0.000074272 17 1 -0.000033755 -0.000000010 -0.000045772 18 8 0.001158588 0.000011882 -0.000571171 19 8 0.001158209 -0.000011963 -0.000571042 20 6 0.001171184 0.000000233 -0.000690393 21 1 0.000116037 0.000001265 -0.000072512 22 6 0.001171043 -0.000000421 -0.000690351 23 1 0.000116009 -0.000001284 -0.000072503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171184 RMS 0.000416345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005537401 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.99338 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754035 -0.731169 1.495145 2 6 0 -0.753836 0.730811 1.495265 3 6 0 -1.433323 1.421003 0.567311 4 6 0 -1.433613 -1.421025 0.567009 5 1 0 -0.170841 -1.226617 2.268211 6 1 0 -0.170429 1.225976 2.268351 7 1 0 -1.428280 2.509476 0.544265 8 1 0 -1.428867 -2.509495 0.543790 9 6 0 -2.256803 -0.771390 -0.505505 10 1 0 -1.909897 -1.138107 -1.493478 11 1 0 -3.302920 -1.133078 -0.406915 12 6 0 -2.256868 0.771763 -0.505168 13 1 0 -3.302975 1.133327 -0.405975 14 1 0 -1.910412 1.138934 -1.493127 15 6 0 2.436180 0.000042 0.358329 16 1 0 3.522408 0.000066 0.204346 17 1 0 2.086173 0.000063 1.398923 18 8 0 1.878114 -1.166987 -0.314588 19 8 0 1.878054 1.167002 -0.314659 20 6 0 1.014939 -0.672737 -1.305203 21 1 0 0.530241 -1.450258 -1.852345 22 6 0 1.014899 0.672648 -1.305240 23 1 0 0.530147 1.450108 -1.852420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461980 0.000000 3 C 2.440113 1.341329 0.000000 4 C 1.341329 2.440114 2.842029 0.000000 5 H 1.087757 2.183771 3.390695 2.127552 0.000000 6 H 2.183772 1.087757 2.127551 3.390696 2.452593 7 H 3.443916 2.126716 1.088728 3.930570 4.302503 8 H 2.126715 3.443916 3.930571 1.088727 2.490389 9 C 2.502505 2.918664 2.575974 1.499986 3.500282 10 H 3.230090 3.709706 3.320094 2.133658 4.145173 11 H 3.205648 3.686489 3.311774 2.127381 4.120069 12 C 2.918658 2.502502 1.499985 2.575972 4.004581 13 H 3.686149 3.205439 2.127356 3.311484 4.746669 14 H 3.710022 3.230282 2.133679 3.320375 4.771751 15 C 3.464750 3.464513 4.127452 4.127745 3.456719 16 H 4.526459 4.526226 5.168179 5.168479 4.405040 17 H 2.934406 2.934098 3.885550 3.885932 2.711921 18 O 3.223861 3.715423 4.294305 3.436464 3.297366 19 O 3.715688 3.223807 3.436219 4.294457 4.074138 20 C 3.312798 3.597378 3.726130 3.171832 3.805541 21 H 3.656793 4.196714 4.237270 3.116224 4.185751 22 C 3.597497 3.312799 3.171794 3.726124 4.216959 23 H 4.196818 3.656910 3.116274 4.237145 4.963451 6 7 8 9 10 6 H 0.000000 7 H 2.490388 0.000000 8 H 4.302502 5.018970 0.000000 9 C 4.004586 3.542957 2.192603 0.000000 10 H 4.771373 4.205855 2.502510 1.109467 0.000000 11 H 4.747072 4.205617 2.512058 1.111260 1.766680 12 C 3.500279 2.192605 3.542958 1.543152 2.178245 13 H 4.119885 2.512214 4.205292 2.175391 2.877975 14 H 4.145339 2.502359 4.206180 2.178238 2.277042 15 C 3.456228 4.611495 4.612024 4.833778 4.859317 16 H 4.404545 5.560755 5.561317 5.873527 5.804135 17 H 2.711277 4.402156 4.402799 4.804522 5.062607 18 O 4.073620 5.018591 3.670867 4.158183 3.967322 19 O 3.297226 3.670399 5.018894 4.570649 4.588215 20 C 4.216693 4.417729 3.572764 3.369502 2.967605 21 H 4.963195 5.025837 3.271322 3.168983 2.486060 22 C 3.805487 3.572637 4.417798 3.664541 3.445098 23 H 4.185905 3.271360 5.025735 3.810029 3.575124 11 12 13 14 15 11 H 0.000000 12 C 2.175384 0.000000 13 H 2.266406 1.111263 0.000000 14 H 2.877668 1.109464 1.766681 0.000000 15 C 5.899731 4.833827 5.899694 4.859818 0.000000 16 H 6.945701 5.873582 6.945691 5.804651 1.097088 17 H 5.795462 4.804487 5.795245 5.062971 1.097880 18 O 5.181967 4.570903 5.669522 4.589026 1.458154 19 O 5.669336 4.158136 5.181943 3.967625 1.458154 20 C 4.434268 3.664882 4.766010 3.446033 2.289082 21 H 4.108891 3.810543 4.843597 3.576274 3.259302 22 C 4.765626 3.369630 4.434517 2.968193 2.289082 23 H 4.843009 3.169021 4.109182 2.486413 3.259304 16 17 18 19 20 16 H 0.000000 17 H 1.868096 0.000000 18 O 2.082069 2.083606 0.000000 19 O 2.082068 2.083609 2.333990 0.000000 20 C 3.003132 2.985381 1.403806 2.260705 0.000000 21 H 3.909793 3.885241 2.064389 3.321314 1.067162 22 C 3.003134 2.985380 2.260705 1.403807 1.345384 23 H 3.909800 3.885239 3.321314 2.064391 2.245204 21 22 23 21 H 0.000000 22 C 2.245205 0.000000 23 H 2.900366 1.067162 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760867 0.8672007 0.8304548 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3589595521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.547330166850E-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 -0.000743170 0.000000970 0.000381407 2 6 -0.000742911 -0.000000909 0.000381218 3 6 -0.000764136 0.000001608 0.000395968 4 6 -0.000764340 -0.000001528 0.000396081 5 1 -0.000067223 0.000000528 0.000035539 6 1 -0.000067161 -0.000000522 0.000035498 7 1 -0.000071912 -0.000000367 0.000038942 8 1 -0.000071960 0.000000379 0.000038971 9 6 -0.000611102 -0.000000316 0.000284002 10 1 -0.000034732 0.000001611 0.000030394 11 1 -0.000050389 -0.000000736 0.000007068 12 6 -0.000611707 0.000000401 0.000284429 13 1 -0.000050481 0.000000688 0.000007236 14 1 -0.000034907 -0.000001530 0.000030377 15 6 0.000334562 0.000000002 -0.000013410 16 1 0.000014285 0.000000012 0.000060900 17 1 -0.000024377 -0.000000010 -0.000042210 18 8 0.001032946 0.000010842 -0.000503271 19 8 0.001032582 -0.000010923 -0.000503146 20 6 0.001044561 0.000000135 -0.000609246 21 1 0.000103593 0.000001221 -0.000063780 22 6 0.001044416 -0.000000315 -0.000609197 23 1 0.000103563 -0.000001239 -0.000063770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044561 RMS 0.000371688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005593278 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.25127 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763558 -0.731162 1.500004 2 6 0 -0.763355 0.730806 1.500121 3 6 0 -1.442992 1.421003 0.572322 4 6 0 -1.443285 -1.421024 0.572021 5 1 0 -0.181129 -1.226536 2.273692 6 1 0 -0.180706 1.225896 2.273824 7 1 0 -1.439061 2.509506 0.550071 8 1 0 -1.439656 -2.509524 0.549602 9 6 0 -2.264564 -0.771382 -0.501898 10 1 0 -1.915019 -1.137904 -1.489069 11 1 0 -3.310811 -1.133244 -0.405766 12 6 0 -2.264638 0.771756 -0.501554 13 1 0 -3.310878 1.133483 -0.404797 14 1 0 -1.915566 1.138743 -1.488716 15 6 0 2.440583 0.000042 0.358044 16 1 0 3.527972 0.000069 0.212870 17 1 0 2.081943 0.000061 1.395766 18 8 0 1.887908 -1.166971 -0.319398 19 8 0 1.887844 1.166985 -0.319467 20 6 0 1.028161 -0.672740 -1.312953 21 1 0 0.545618 -1.450195 -1.862103 22 6 0 1.028119 0.672648 -1.312990 23 1 0 0.545520 1.450042 -1.862177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461968 0.000000 3 C 2.440090 1.341302 0.000000 4 C 1.341302 2.440091 2.842028 0.000000 5 H 1.087755 2.183709 3.390638 2.127568 0.000000 6 H 2.183710 1.087755 2.127567 3.390638 2.452432 7 H 3.443923 2.126722 1.088737 3.930593 4.302473 8 H 2.126722 3.443923 3.930594 1.088737 2.490469 9 C 2.502449 2.918608 2.575943 1.499946 3.500252 10 H 3.228910 3.708593 3.319660 2.133256 4.143983 11 H 3.206576 3.687359 3.312036 2.127566 4.121057 12 C 2.918603 2.502445 1.499945 2.575941 4.004519 13 H 3.687005 3.206358 2.127540 3.311734 4.747560 14 H 3.708924 3.229110 2.133278 3.319955 4.770591 15 C 3.479260 3.479020 4.140918 4.141214 3.470961 16 H 4.539674 4.539436 5.182542 5.182846 4.416896 17 H 2.939800 2.939489 3.888740 3.889122 2.719703 18 O 3.245061 3.733819 4.311342 3.457748 3.317917 19 O 3.734082 3.244998 3.457497 4.311492 4.090729 20 C 3.335625 3.618405 3.747615 3.197046 3.825323 21 H 3.678956 4.216009 4.257320 3.143493 4.205114 22 C 3.618525 3.335620 3.197003 3.747609 4.234792 23 H 4.216111 3.679063 3.143534 4.257192 4.979708 6 7 8 9 10 6 H 0.000000 7 H 2.490469 0.000000 8 H 4.302472 5.019030 0.000000 9 C 4.004524 3.542925 2.192547 0.000000 10 H 4.770194 4.205737 2.502696 1.109516 0.000000 11 H 4.747979 4.205555 2.511592 1.111224 1.766862 12 C 3.500249 2.192548 3.542926 1.543138 2.178123 13 H 4.120865 2.511754 4.205216 2.175479 2.878066 14 H 4.144158 2.502539 4.206077 2.178116 2.276647 15 C 3.470459 4.624492 4.625027 4.844895 4.866007 16 H 4.416387 5.575159 5.575730 5.887232 5.815301 17 H 2.719050 4.405676 4.406322 4.805036 5.058946 18 O 4.090205 5.034002 3.691923 4.175263 3.978848 19 O 3.317760 3.691444 5.034308 4.586179 4.598070 20 C 4.234519 4.436748 3.596249 3.392577 2.984912 21 H 4.979448 5.043488 3.298456 3.195007 2.508270 22 C 3.825255 3.596113 4.436821 3.685764 3.459937 23 H 4.205252 3.298479 5.043388 3.831665 3.590393 11 12 13 14 15 11 H 0.000000 12 C 2.175472 0.000000 13 H 2.266727 1.111227 0.000000 14 H 2.877745 1.109513 1.766863 0.000000 15 C 5.911538 4.844952 5.911508 4.866539 0.000000 16 H 6.959602 5.887294 6.959598 5.815847 1.097036 17 H 5.797559 4.805008 5.797343 5.059339 1.097948 18 O 5.199546 4.586445 5.685662 4.598917 1.458183 19 O 5.685465 4.175221 5.199530 3.979179 1.458183 20 C 4.456650 3.686117 4.786903 3.460909 2.289062 21 H 4.134419 3.832193 4.865357 3.591580 3.259315 22 C 4.786504 3.392713 4.456914 2.985533 2.289063 23 H 4.864749 3.195051 4.134727 2.508649 3.259317 16 17 18 19 20 16 H 0.000000 17 H 1.868219 0.000000 18 O 2.082090 2.083603 0.000000 19 O 2.082089 2.083606 2.333956 0.000000 20 C 3.004973 2.983333 1.403774 2.260676 0.000000 21 H 3.911932 3.882943 2.064436 3.321284 1.067169 22 C 3.004975 2.983333 2.260676 1.403774 1.345388 23 H 3.911938 3.882941 3.321284 2.064439 2.245170 21 22 23 21 H 0.000000 22 C 2.245172 0.000000 23 H 2.900237 1.067169 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727528 0.8593915 0.8240153 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8324167316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.549510957168E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-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 -0.000671685 0.000000849 0.000345191 2 6 -0.000671377 -0.000000785 0.000344969 3 6 -0.000677650 0.000001262 0.000348168 4 6 -0.000677896 -0.000001183 0.000348310 5 1 -0.000060975 0.000000469 0.000032248 6 1 -0.000060901 -0.000000462 0.000032198 7 1 -0.000062953 -0.000000295 0.000033676 8 1 -0.000063010 0.000000307 0.000033713 9 6 -0.000544381 -0.000000367 0.000250690 10 1 -0.000031778 0.000001342 0.000026756 11 1 -0.000044805 -0.000000584 0.000006704 12 6 -0.000545072 0.000000442 0.000251188 13 1 -0.000044912 0.000000525 0.000006898 14 1 -0.000031980 -0.000001249 0.000026738 15 6 0.000316413 -0.000000003 -0.000029985 16 1 0.000013427 0.000000011 0.000049388 17 1 -0.000016588 -0.000000010 -0.000038445 18 8 0.000916572 0.000009746 -0.000441572 19 8 0.000916213 -0.000009828 -0.000441448 20 6 0.000929434 0.000000045 -0.000536746 21 1 0.000092322 0.000001184 -0.000055979 22 6 0.000929290 -0.000000216 -0.000536691 23 1 0.000092292 -0.000001200 -0.000055970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929434 RMS 0.000330786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005607545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.50917 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773217 -0.731155 1.504936 2 6 0 -0.773009 0.730800 1.505050 3 6 0 -1.452636 1.421001 0.577280 4 6 0 -1.452933 -1.421021 0.576983 5 1 0 -0.191593 -1.226455 2.279274 6 1 0 -0.191156 1.225816 2.279396 7 1 0 -1.449693 2.509530 0.555735 8 1 0 -1.450299 -2.509547 0.555272 9 6 0 -2.272333 -0.771375 -0.498319 10 1 0 -1.920249 -1.137715 -1.484708 11 1 0 -3.318704 -1.133399 -0.404563 12 6 0 -2.272418 0.771750 -0.497967 13 1 0 -3.318786 1.133625 -0.403556 14 1 0 -1.920837 1.138571 -1.484354 15 6 0 2.445255 0.000042 0.357516 16 1 0 3.533670 0.000071 0.220618 17 1 0 2.078524 0.000060 1.392472 18 8 0 1.897672 -1.166955 -0.324136 19 8 0 1.897605 1.166968 -0.324204 20 6 0 1.041380 -0.672743 -1.320636 21 1 0 0.560995 -1.450136 -1.871780 22 6 0 1.041336 0.672649 -1.320672 23 1 0 0.560892 1.449979 -1.871852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461955 0.000000 3 C 2.440069 1.341278 0.000000 4 C 1.341278 2.440070 2.842023 0.000000 5 H 1.087753 2.183647 3.390581 2.127588 0.000000 6 H 2.183648 1.087753 2.127587 3.390581 2.452271 7 H 3.443929 2.126730 1.088745 3.930610 4.302439 8 H 2.126729 3.443929 3.930610 1.088745 2.490552 9 C 2.502399 2.918559 2.575913 1.499910 3.500228 10 H 3.227839 3.707581 3.319260 2.132889 4.142908 11 H 3.207412 3.688146 3.312278 2.127735 4.121949 12 C 2.918553 2.502395 1.499909 2.575911 4.004464 13 H 3.687773 3.207183 2.127708 3.311960 4.748356 14 H 3.707932 3.228052 2.132912 3.319571 4.769541 15 C 3.494250 3.494004 4.154633 4.154932 3.485745 16 H 4.553398 4.553154 5.197067 5.197375 4.429448 17 H 2.946141 2.945827 3.892648 3.893030 2.728403 18 O 3.266355 3.752323 4.328352 3.478954 3.338609 19 O 3.752587 3.266281 3.478695 4.328502 4.107471 20 C 3.358576 3.639566 3.769080 3.222185 3.845279 21 H 3.701253 4.235449 4.277387 3.170678 4.224651 22 C 3.639688 3.358561 3.222135 3.769075 4.252801 23 H 4.235551 3.701347 3.170707 4.277256 4.996136 6 7 8 9 10 6 H 0.000000 7 H 2.490551 0.000000 8 H 4.302439 5.019076 0.000000 9 C 4.004468 3.542894 2.192495 0.000000 10 H 4.769122 4.205618 2.502857 1.109564 0.000000 11 H 4.748798 4.205508 2.511175 1.111190 1.767033 12 C 3.500225 2.192496 3.542895 1.543125 2.178013 13 H 4.121747 2.511346 4.205150 2.175561 2.878156 14 H 4.143093 2.502691 4.205977 2.178005 2.276287 15 C 3.485227 4.637612 4.638155 4.856251 4.872977 16 H 4.428922 5.589597 5.590181 5.900989 5.826485 17 H 2.727739 4.409749 4.410399 4.806262 5.055975 18 O 4.106937 5.049313 3.712792 4.192346 3.990527 19 O 3.338430 3.712299 5.049624 4.601724 4.608073 20 C 4.252517 4.455679 3.619578 3.415644 3.002393 21 H 4.995870 5.061092 3.325394 3.221003 2.530614 22 C 3.845194 3.619428 4.455758 3.707003 3.474955 23 H 4.224770 3.325399 5.060994 3.853332 3.605843 11 12 13 14 15 11 H 0.000000 12 C 2.175553 0.000000 13 H 2.267024 1.111194 0.000000 14 H 2.877817 1.109561 1.767034 0.000000 15 C 5.923569 4.856318 5.923547 4.873550 0.000000 16 H 6.973566 5.901060 6.973571 5.827071 1.096990 17 H 5.800356 4.806242 5.800141 5.056404 1.098010 18 O 5.217104 4.602005 5.701790 4.608966 1.458210 19 O 5.701580 4.192312 5.217101 3.990895 1.458211 20 C 4.479031 3.707371 4.807811 3.475973 2.289039 21 H 4.159942 3.853878 4.887147 3.607075 3.259327 22 C 4.807391 3.415791 4.479315 3.003055 2.289040 23 H 4.886516 3.221055 4.160273 2.531028 3.259328 16 17 18 19 20 16 H 0.000000 17 H 1.868340 0.000000 18 O 2.082113 2.083596 0.000000 19 O 2.082112 2.083599 2.333923 0.000000 20 C 3.006602 2.981491 1.403743 2.260649 0.000000 21 H 3.913825 3.880890 2.064485 3.321257 1.067178 22 C 3.006603 2.981491 2.260650 1.403743 1.345392 23 H 3.913831 3.880887 3.321257 2.064488 2.245140 21 22 23 21 H 0.000000 22 C 2.245142 0.000000 23 H 2.900115 1.067178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695036 0.8516439 0.8175881 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3078175968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.551448473843E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603472 0.000000714 0.000310287 2 6 -0.000603107 -0.000000647 0.000310023 3 6 -0.000599944 0.000001013 0.000305953 4 6 -0.000600235 -0.000000934 0.000306127 5 1 -0.000054931 0.000000406 0.000029023 6 1 -0.000054845 -0.000000398 0.000028967 7 1 -0.000055183 -0.000000255 0.000029214 8 1 -0.000055251 0.000000268 0.000029259 9 6 -0.000483074 -0.000000422 0.000220521 10 1 -0.000028801 0.000001137 0.000023564 11 1 -0.000039652 -0.000000455 0.000006144 12 6 -0.000483861 0.000000486 0.000221095 13 1 -0.000039775 0.000000386 0.000006369 14 1 -0.000029031 -0.000001031 0.000023541 15 6 0.000296449 -0.000000005 -0.000041645 16 1 0.000012628 0.000000011 0.000039689 17 1 -0.000010328 -0.000000011 -0.000034677 18 8 0.000809716 0.000008682 -0.000386038 19 8 0.000809364 -0.000008762 -0.000385910 20 6 0.000824667 -0.000000032 -0.000471797 21 1 0.000082093 0.000001152 -0.000048990 22 6 0.000824516 -0.000000135 -0.000471738 23 1 0.000082061 -0.000001167 -0.000048979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824667 RMS 0.000293385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005604248 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.76706 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782989 -0.731149 1.509926 2 6 0 -0.782775 0.730794 1.510035 3 6 0 -1.462266 1.420999 0.582198 4 6 0 -1.462568 -1.421017 0.581904 5 1 0 -0.202202 -1.226374 2.284936 6 1 0 -0.201747 1.225736 2.285044 7 1 0 -1.460216 2.509549 0.561287 8 1 0 -1.460836 -2.509564 0.560835 9 6 0 -2.280106 -0.771368 -0.494768 10 1 0 -1.925561 -1.137539 -1.480389 11 1 0 -3.326596 -1.133546 -0.403328 12 6 0 -2.280206 0.771746 -0.494406 13 1 0 -3.326697 1.133754 -0.402272 14 1 0 -1.926201 1.138416 -1.480032 15 6 0 2.450180 0.000042 0.356761 16 1 0 3.539502 0.000073 0.227628 17 1 0 2.075880 0.000058 1.389065 18 8 0 1.907399 -1.166940 -0.328802 19 8 0 1.907327 1.166952 -0.328868 20 6 0 1.054599 -0.672747 -1.328259 21 1 0 0.576379 -1.450079 -1.881386 22 6 0 1.054553 0.672650 -1.328294 23 1 0 0.576269 1.449919 -1.881455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461943 0.000000 3 C 2.440048 1.341258 0.000000 4 C 1.341258 2.440049 2.842015 0.000000 5 H 1.087750 2.183585 3.390525 2.127610 0.000000 6 H 2.183586 1.087750 2.127609 3.390525 2.452110 7 H 3.443933 2.126739 1.088753 3.930621 4.302404 8 H 2.126738 3.443933 3.930621 1.088753 2.490635 9 C 2.502354 2.918515 2.575886 1.499878 3.500210 10 H 3.226857 3.706651 3.318889 2.132551 4.141923 11 H 3.208177 3.688868 3.312504 2.127891 4.122768 12 C 2.918510 2.502351 1.499877 2.575885 4.004413 13 H 3.688471 3.207934 2.127862 3.312164 4.749080 14 H 3.707028 3.227085 2.132576 3.319221 4.768583 15 C 3.509673 3.509420 4.168593 4.168896 3.501012 16 H 4.567593 4.567340 5.211759 5.212074 4.442639 17 H 2.953371 2.953052 3.897254 3.897638 2.737951 18 O 3.287708 3.770909 4.345341 3.500089 3.359401 19 O 3.771174 3.287620 3.499820 4.345490 4.124330 20 C 3.381632 3.660845 3.790545 3.247270 3.865389 21 H 3.723674 4.255026 4.297489 3.197804 4.244346 22 C 3.660971 3.381607 3.247212 3.790541 4.270967 23 H 4.255127 3.723754 3.197819 4.297356 5.012721 6 7 8 9 10 6 H 0.000000 7 H 2.490634 0.000000 8 H 4.302403 5.019113 0.000000 9 C 4.004417 3.542865 2.192448 0.000000 10 H 4.768133 4.205501 2.503002 1.109609 0.000000 11 H 4.749551 4.205472 2.510796 1.111159 1.767194 12 C 3.500206 2.192449 3.542865 1.543114 2.177912 13 H 4.122554 2.510979 4.205090 2.175637 2.878244 14 H 4.142121 2.502825 4.205884 2.177905 2.275955 15 C 3.500474 4.650876 4.651432 4.867831 4.880196 16 H 4.442089 5.604104 5.604703 5.914797 5.837671 17 H 2.737271 4.414379 4.415035 4.808175 5.053655 18 O 4.123783 5.064549 3.733511 4.209421 4.002324 19 O 3.359195 3.733000 5.064866 4.617273 4.618193 20 C 4.270668 4.474560 3.642800 3.438705 3.020021 21 H 5.012446 5.078684 3.352194 3.246979 2.553074 22 C 3.865283 3.642633 4.474649 3.728258 3.490128 23 H 4.244442 3.352175 5.078591 3.875035 3.621456 11 12 13 14 15 11 H 0.000000 12 C 2.175629 0.000000 13 H 2.267300 1.111163 0.000000 14 H 2.877882 1.109606 1.767195 0.000000 15 C 5.935814 4.867911 5.935802 4.880821 0.000000 16 H 6.987596 5.914881 6.987611 5.838308 1.096950 17 H 5.803833 4.808165 5.803620 5.054130 1.098068 18 O 5.234632 4.617571 5.717898 4.619144 1.458236 19 O 5.717673 4.209397 5.234645 4.002741 1.458237 20 C 4.501411 3.728645 4.828732 3.491205 2.289014 21 H 4.185459 3.875603 4.908969 3.622748 3.259338 22 C 4.828288 3.438867 4.501721 3.020738 2.289014 23 H 4.908309 3.247041 4.185820 2.553533 3.259340 16 17 18 19 20 16 H 0.000000 17 H 1.868455 0.000000 18 O 2.082137 2.083588 0.000000 19 O 2.082136 2.083590 2.333892 0.000000 20 C 3.008026 2.979855 1.403713 2.260624 0.000000 21 H 3.915480 3.879079 2.064534 3.321233 1.067188 22 C 3.008027 2.979855 2.260624 1.403714 1.345397 23 H 3.915487 3.879076 3.321233 2.064537 2.245114 21 22 23 21 H 0.000000 22 C 2.245115 0.000000 23 H 2.899998 1.067188 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663366 0.8439618 0.8111780 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7854085379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.553164029141E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-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 -0.000539055 0.000000582 0.000277112 2 6 -0.000538632 -0.000000512 0.000276803 3 6 -0.000529633 0.000000826 0.000268279 4 6 -0.000529985 -0.000000748 0.000268495 5 1 -0.000049171 0.000000348 0.000025928 6 1 -0.000049070 -0.000000339 0.000025862 7 1 -0.000048330 -0.000000230 0.000025350 8 1 -0.000048410 0.000000244 0.000025404 9 6 -0.000427055 -0.000000475 0.000193378 10 1 -0.000025935 0.000000979 0.000020737 11 1 -0.000034931 -0.000000348 0.000005535 12 6 -0.000427956 0.000000529 0.000194041 13 1 -0.000035076 0.000000267 0.000005795 14 1 -0.000026201 -0.000000857 0.000020707 15 6 0.000274905 -0.000000007 -0.000049005 16 1 0.000011770 0.000000010 0.000031675 17 1 -0.000005468 -0.000000010 -0.000031057 18 8 0.000712268 0.000007703 -0.000336391 19 8 0.000711911 -0.000007785 -0.000336256 20 6 0.000729321 -0.000000097 -0.000413516 21 1 0.000072798 0.000001127 -0.000042717 22 6 0.000729170 -0.000000065 -0.000413454 23 1 0.000072765 -0.000001141 -0.000042706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729321 RMS 0.000259246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005609555 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.02496 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792856 -0.731142 1.514962 2 6 0 -0.792632 0.730789 1.515064 3 6 0 -1.471886 1.420995 0.587080 4 6 0 -1.472196 -1.421012 0.586791 5 1 0 -0.212930 -1.226293 2.290659 6 1 0 -0.212451 1.225657 2.290750 7 1 0 -1.470650 2.509565 0.566746 8 1 0 -1.471291 -2.509579 0.566308 9 6 0 -2.287884 -0.771362 -0.491242 10 1 0 -1.930943 -1.137372 -1.476107 11 1 0 -3.334488 -1.133686 -0.402071 12 6 0 -2.288003 0.771741 -0.490866 13 1 0 -3.334615 1.133870 -0.400951 14 1 0 -1.931653 1.138276 -1.475746 15 6 0 2.455336 0.000042 0.355803 16 1 0 3.545463 0.000076 0.233959 17 1 0 2.073954 0.000056 1.385567 18 8 0 1.917086 -1.166927 -0.333398 19 8 0 1.917008 1.166938 -0.333462 20 6 0 1.067822 -0.672751 -1.335830 21 1 0 0.591776 -1.450027 -1.890930 22 6 0 1.067773 0.672651 -1.335864 23 1 0 0.591658 1.449862 -1.890995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461932 0.000000 3 C 2.440029 1.341239 0.000000 4 C 1.341239 2.440030 2.842007 0.000000 5 H 1.087747 2.183524 3.390470 2.127635 0.000000 6 H 2.183525 1.087747 2.127634 3.390470 2.451950 7 H 3.443937 2.126748 1.088760 3.930628 4.302368 8 H 2.126747 3.443937 3.930629 1.088760 2.490718 9 C 2.502315 2.918476 2.575861 1.499849 3.500196 10 H 3.225950 3.705790 3.318541 2.132240 4.141014 11 H 3.208886 3.689540 3.312718 2.128036 4.123529 12 C 2.918471 2.502312 1.499849 2.575860 4.004367 13 H 3.689110 3.208623 2.128005 3.312350 4.749742 14 H 3.706200 3.226198 2.132268 3.318903 4.767704 15 C 3.525483 3.525220 4.182782 4.183091 3.516705 16 H 4.582210 4.581947 5.226614 5.226937 4.456401 17 H 2.961417 2.961091 3.902516 3.902903 2.748265 18 O 3.309097 3.789553 4.362310 3.521155 3.380261 19 O 3.789821 3.308992 3.520873 4.362459 4.141281 20 C 3.404783 3.682230 3.812017 3.272317 3.885635 21 H 3.746211 4.274732 4.317638 3.224891 4.264187 22 C 3.682361 3.404743 3.272247 3.812016 4.289273 23 H 4.274833 3.746273 3.224888 4.317503 5.029453 6 7 8 9 10 6 H 0.000000 7 H 2.490717 0.000000 8 H 4.302367 5.019144 0.000000 9 C 4.004371 3.542837 2.192404 0.000000 10 H 4.767214 4.205385 2.503136 1.109653 0.000000 11 H 4.750253 4.205446 2.510447 1.111129 1.767344 12 C 3.500192 2.192405 3.542838 1.543104 2.177821 13 H 4.123298 2.510645 4.205031 2.175708 2.878332 14 H 4.141230 2.502944 4.205801 2.177813 2.275649 15 C 3.516140 4.664286 4.664858 4.879620 4.887642 16 H 4.455822 5.618689 5.619309 5.928657 5.848857 17 H 2.747563 4.419539 4.420205 4.810731 5.051942 18 O 4.140717 5.079725 3.754102 4.226483 4.014223 19 O 3.380020 3.753565 5.080052 4.632820 4.628414 20 C 4.288956 4.493415 3.665946 3.461766 3.037786 21 H 5.029166 5.096287 3.378892 3.272943 2.575644 22 C 3.885501 3.665756 4.493517 3.749533 3.505446 23 H 4.264252 3.378842 5.096201 3.896782 3.637228 11 12 13 14 15 11 H 0.000000 12 C 2.175699 0.000000 13 H 2.267556 1.111134 0.000000 14 H 2.877939 1.109649 1.767344 0.000000 15 C 5.948258 4.879716 5.948258 4.888335 0.000000 16 H 7.001690 5.928757 7.001719 5.849563 1.096915 17 H 5.807948 4.810735 5.807736 5.052479 1.098120 18 O 5.252128 4.633142 5.733985 4.629439 1.458261 19 O 5.733741 4.226473 5.252161 4.014702 1.458262 20 C 4.523793 3.749945 4.849673 3.506601 2.288988 21 H 4.210975 3.897378 4.930832 3.638596 3.259350 22 C 4.849198 3.461946 4.524136 3.038574 2.288989 23 H 4.930135 3.273019 4.211377 2.576163 3.259352 16 17 18 19 20 16 H 0.000000 17 H 1.868566 0.000000 18 O 2.082162 2.083577 0.000000 19 O 2.082161 2.083580 2.333864 0.000000 20 C 3.009258 2.978418 1.403684 2.260601 0.000000 21 H 3.916914 3.877502 2.064582 3.321212 1.067199 22 C 3.009260 2.978417 2.260601 1.403684 1.345403 23 H 3.916921 3.877499 3.321212 2.064585 2.245090 21 22 23 21 H 0.000000 22 C 2.245091 0.000000 23 H 2.899889 1.067199 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632497 0.8363484 0.8047894 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2654243263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.554677298894E-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=1.03D-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 -0.000478703 0.000000458 0.000245902 2 6 -0.000478205 -0.000000386 0.000245538 3 6 -0.000465775 0.000000681 0.000234444 4 6 -0.000466202 -0.000000602 0.000234708 5 1 -0.000043738 0.000000293 0.000022995 6 1 -0.000043621 -0.000000282 0.000022920 7 1 -0.000042213 -0.000000211 0.000021952 8 1 -0.000042308 0.000000227 0.000022017 9 6 -0.000376087 -0.000000515 0.000169068 10 1 -0.000023253 0.000000853 0.000018216 11 1 -0.000030632 -0.000000261 0.000004956 12 6 -0.000377128 0.000000556 0.000169839 13 1 -0.000030803 0.000000166 0.000005258 14 1 -0.000023560 -0.000000711 0.000018178 15 6 0.000252167 -0.000000010 -0.000052761 16 1 0.000010792 0.000000010 0.000025162 17 1 -0.000001830 -0.000000011 -0.000027681 18 8 0.000623846 0.000006843 -0.000292185 19 8 0.000623480 -0.000006926 -0.000292043 20 6 0.000642628 -0.000000147 -0.000361197 21 1 0.000064355 0.000001108 -0.000037086 22 6 0.000642470 -0.000000012 -0.000361126 23 1 0.000064321 -0.000001121 -0.000037074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642628 RMS 0.000228141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005648984 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.28286 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802800 -0.731136 1.520031 2 6 0 -0.802565 0.730785 1.520125 3 6 0 -1.481496 1.420991 0.591928 4 6 0 -1.481816 -1.421006 0.591647 5 1 0 -0.223755 -1.226214 2.296428 6 1 0 -0.223243 1.225579 2.296495 7 1 0 -1.481007 2.509578 0.572121 8 1 0 -1.481674 -2.509590 0.571703 9 6 0 -2.295670 -0.771357 -0.487737 10 1 0 -1.936396 -1.137213 -1.471857 11 1 0 -3.342382 -1.133821 -0.400790 12 6 0 -2.295814 0.771738 -0.487343 13 1 0 -3.342542 1.133973 -0.399583 14 1 0 -1.937198 1.138153 -1.471491 15 6 0 2.460698 0.000042 0.354666 16 1 0 3.551539 0.000079 0.239681 17 1 0 2.072674 0.000053 1.381996 18 8 0 1.926731 -1.166915 -0.337928 19 8 0 1.926647 1.166924 -0.337990 20 6 0 1.081053 -0.672756 -1.343355 21 1 0 0.607190 -1.449978 -1.900418 22 6 0 1.081000 0.672653 -1.343387 23 1 0 0.607063 1.449809 -1.900479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461921 0.000000 3 C 2.440011 1.341224 0.000000 4 C 1.341224 2.440012 2.841997 0.000000 5 H 1.087744 2.183463 3.390417 2.127661 0.000000 6 H 2.183464 1.087744 2.127660 3.390417 2.451793 7 H 3.443940 2.126758 1.088767 3.930632 4.302331 8 H 2.126757 3.443940 3.930633 1.088767 2.490801 9 C 2.502281 2.918441 2.575839 1.499824 3.500186 10 H 3.225109 3.704989 3.318215 2.131954 4.140172 11 H 3.209546 3.690168 3.312922 2.128171 4.124240 12 C 2.918436 2.502278 1.499823 2.575837 4.004325 13 H 3.689694 3.209256 2.128137 3.312516 4.750347 14 H 3.705442 3.225384 2.131985 3.318615 4.766899 15 C 3.541627 3.541351 4.197176 4.197493 3.532765 16 H 4.597200 4.596922 5.241614 5.241949 4.470665 17 H 2.970192 2.969856 3.908375 3.908767 2.759257 18 O 3.330504 3.808238 4.379258 3.542155 3.401167 19 O 3.808512 3.330377 3.541856 4.379410 4.158305 20 C 3.428016 3.703709 3.833505 3.297333 3.906003 21 H 3.768857 4.294561 4.337841 3.251949 4.284164 22 C 3.703848 3.427958 3.297248 3.833509 4.307706 23 H 4.294663 3.768896 3.251924 4.337705 5.046324 6 7 8 9 10 6 H 0.000000 7 H 2.490801 0.000000 8 H 4.302330 5.019168 0.000000 9 C 4.004330 3.542811 2.192363 0.000000 10 H 4.766357 4.205272 2.503263 1.109694 0.000000 11 H 4.750910 4.205429 2.510123 1.111101 1.767482 12 C 3.500182 2.192364 3.542812 1.543095 2.177738 13 H 4.123986 2.510341 4.204971 2.175775 2.878421 14 H 4.140411 2.503051 4.205731 2.177729 2.275367 15 C 3.532164 4.677830 4.678425 4.891599 4.895300 16 H 4.470047 5.633349 5.633996 5.942568 5.860053 17 H 2.758524 4.425184 4.425864 4.813876 5.050791 18 O 4.157716 5.094847 3.774577 4.243534 4.026217 19 O 3.400879 3.774007 5.095190 4.648368 4.638729 20 C 4.307363 4.512256 3.689035 3.484834 3.055688 21 H 5.046019 5.113913 3.405513 3.298909 2.598330 22 C 3.905832 3.688814 4.512376 3.770836 3.520909 23 H 4.284190 3.405422 5.113839 3.918581 3.653161 11 12 13 14 15 11 H 0.000000 12 C 2.175765 0.000000 13 H 2.267795 1.111106 0.000000 14 H 2.877987 1.109690 1.767483 0.000000 15 C 5.960881 4.891717 5.960897 4.896084 0.000000 16 H 7.015845 5.942690 7.015892 5.860850 1.096885 17 H 5.812644 4.813898 5.812432 5.051409 1.098167 18 O 5.269592 4.648718 5.750055 4.639854 1.458285 19 O 5.749787 4.243543 5.269653 4.026780 1.458285 20 C 4.546184 3.771280 4.870644 3.522166 2.288963 21 H 4.236504 3.919214 4.952747 3.654629 3.259364 22 C 4.870128 3.485040 4.546571 3.056570 2.288964 23 H 4.952003 3.299004 4.236959 2.598928 3.259366 16 17 18 19 20 16 H 0.000000 17 H 1.868670 0.000000 18 O 2.082188 2.083567 0.000000 19 O 2.082188 2.083570 2.333839 0.000000 20 C 3.010318 2.977167 1.403655 2.260579 0.000000 21 H 3.918147 3.876142 2.064628 3.321194 1.067211 22 C 3.010320 2.977167 2.260579 1.403656 1.345409 23 H 3.918155 3.876138 3.321194 2.064631 2.245069 21 22 23 21 H 0.000000 22 C 2.245070 0.000000 23 H 2.899787 1.067211 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602414 0.8288065 0.7984265 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7480843105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.556006471261E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-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 -0.000422523 0.000000350 0.000216780 2 6 -0.000421926 -0.000000275 0.000216343 3 6 -0.000407716 0.000000565 0.000203969 4 6 -0.000408229 -0.000000484 0.000204284 5 1 -0.000038647 0.000000246 0.000020233 6 1 -0.000038506 -0.000000233 0.000020144 7 1 -0.000036705 -0.000000192 0.000018929 8 1 -0.000036820 0.000000211 0.000019008 9 6 -0.000329871 -0.000000544 0.000147370 10 1 -0.000020777 0.000000749 0.000015961 11 1 -0.000026740 -0.000000188 0.000004434 12 6 -0.000331083 0.000000570 0.000148271 13 1 -0.000026947 0.000000077 0.000004789 14 1 -0.000021134 -0.000000582 0.000015908 15 6 0.000228705 -0.000000013 -0.000053633 16 1 0.000009681 0.000000010 0.000019939 17 1 0.000000781 -0.000000012 -0.000024596 18 8 0.000543909 0.000006113 -0.000252880 19 8 0.000543528 -0.000006200 -0.000252728 20 6 0.000563918 -0.000000171 -0.000314282 21 1 0.000056700 0.000001096 -0.000032031 22 6 0.000563738 0.000000012 -0.000314191 23 1 0.000056664 -0.000001107 -0.000032020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563918 RMS 0.000199855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005746863 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.54076 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812808 -0.731130 1.525125 2 6 0 -0.812556 0.730781 1.525206 3 6 0 -1.491094 1.420987 0.596742 4 6 0 -1.491427 -1.421000 0.596471 5 1 0 -0.234654 -1.226136 2.302227 6 1 0 -0.234098 1.225503 2.302262 7 1 0 -1.491287 2.509588 0.577414 8 1 0 -1.491991 -2.509599 0.577023 9 6 0 -2.303469 -0.771352 -0.484246 10 1 0 -1.941926 -1.137060 -1.467635 11 1 0 -3.350284 -1.133954 -0.399475 12 6 0 -2.303646 0.771735 -0.483828 13 1 0 -3.350488 1.134062 -0.398152 14 1 0 -1.942853 1.138047 -1.467261 15 6 0 2.466238 0.000042 0.353376 16 1 0 3.557717 0.000082 0.244870 17 1 0 2.071962 0.000050 1.378369 18 8 0 1.936335 -1.166905 -0.342397 19 8 0 1.936244 1.166913 -0.342455 20 6 0 1.094296 -0.672762 -1.350842 21 1 0 0.622633 -1.449933 -1.909862 22 6 0 1.094238 0.672654 -1.350871 23 1 0 0.622494 1.449758 -1.909917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461910 0.000000 3 C 2.439994 1.341210 0.000000 4 C 1.341210 2.439995 2.841987 0.000000 5 H 1.087741 2.183404 3.390366 2.127688 0.000000 6 H 2.183405 1.087741 2.127686 3.390366 2.451639 7 H 3.443943 2.126768 1.088773 3.930635 4.302295 8 H 2.126767 3.443943 3.930635 1.088773 2.490884 9 C 2.502251 2.918411 2.575818 1.499801 3.500179 10 H 3.224329 3.704241 3.317906 2.131690 4.139392 11 H 3.210161 3.690758 3.313119 2.128298 4.124905 12 C 2.918405 2.502248 1.499800 2.575817 4.004287 13 H 3.690224 3.209835 2.128259 3.312661 4.750895 14 H 3.704753 3.224639 2.131725 3.318357 4.766167 15 C 3.558054 3.557760 4.211745 4.212074 3.549133 16 H 4.612506 4.612209 5.256737 5.257086 4.485355 17 H 2.979607 2.979257 3.914763 3.915161 2.770834 18 O 3.351914 3.826951 4.396185 3.563088 3.422096 19 O 3.827233 3.351757 3.562765 4.396340 4.175383 20 C 3.451324 3.725274 3.855011 3.322326 3.926479 21 H 3.791610 4.314508 4.358106 3.278992 4.304268 22 C 3.725425 3.451241 3.322220 3.855022 4.326255 23 H 4.314612 3.791618 3.278936 4.357969 5.063326 6 7 8 9 10 6 H 0.000000 7 H 2.490883 0.000000 8 H 4.302294 5.019187 0.000000 9 C 4.004292 3.542786 2.192325 0.000000 10 H 4.765553 4.205156 2.503384 1.109734 0.000000 11 H 4.751529 4.205423 2.509820 1.111075 1.767611 12 C 3.500175 2.192327 3.542787 1.543087 2.177663 13 H 4.124619 2.510066 4.204907 2.175837 2.878513 14 H 4.139661 2.503145 4.205674 2.177652 2.275107 15 C 3.548482 4.691484 4.692109 4.903750 4.903161 16 H 4.484683 5.648066 5.648750 5.956528 5.871272 17 H 2.770059 4.431258 4.431958 4.817550 5.050153 18 O 4.174759 5.109917 3.794942 4.260578 4.038311 19 O 3.421746 3.794326 5.110282 4.663920 4.649142 20 C 4.325876 4.531088 3.712077 3.507922 3.073736 21 H 5.062997 5.131570 3.432073 3.324895 2.621147 22 C 3.926258 3.711813 4.531235 3.792177 3.536522 23 H 4.304241 3.431927 5.131513 3.940448 3.669262 11 12 13 14 15 11 H 0.000000 12 C 2.175825 0.000000 13 H 2.268017 1.111080 0.000000 14 H 2.878023 1.109729 1.767611 0.000000 15 C 5.973664 4.903898 5.973701 4.904065 0.000000 16 H 7.030056 5.956679 7.030127 5.872191 1.096859 17 H 5.817855 4.817594 5.817643 5.050879 1.098209 18 O 5.287030 4.664308 5.766113 4.650400 1.458307 19 O 5.765815 4.260613 5.287128 4.038987 1.458308 20 C 4.568598 3.792663 4.891660 3.537916 2.288940 21 H 4.262063 3.941128 4.974735 3.670865 3.259380 22 C 4.891090 3.508162 4.569044 3.074745 2.288941 23 H 4.973929 3.325018 4.262591 2.621853 3.259381 16 17 18 19 20 16 H 0.000000 17 H 1.868766 0.000000 18 O 2.082215 2.083557 0.000000 19 O 2.082214 2.083560 2.333817 0.000000 20 C 3.011222 2.976087 1.403627 2.260558 0.000000 21 H 3.919201 3.874980 2.064671 3.321178 1.067224 22 C 3.011224 2.976086 2.260558 1.403627 1.345415 23 H 3.919209 3.874975 3.321178 2.064674 2.245051 21 22 23 21 H 0.000000 22 C 2.245052 0.000000 23 H 2.899692 1.067224 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573100 0.8213385 0.7920929 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2335881056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.557168377650E-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=1.03D-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 -0.000370454 0.000000256 0.000189728 2 6 -0.000369739 -0.000000176 0.000189204 3 6 -0.000354949 0.000000473 0.000176511 4 6 -0.000355583 -0.000000388 0.000176900 5 1 -0.000033915 0.000000200 0.000017668 6 1 -0.000033746 -0.000000183 0.000017564 7 1 -0.000031760 -0.000000174 0.000016246 8 1 -0.000031899 0.000000196 0.000016341 9 6 -0.000288073 -0.000000558 0.000128024 10 1 -0.000018505 0.000000669 0.000013934 11 1 -0.000023224 -0.000000135 0.000003978 12 6 -0.000289512 0.000000565 0.000129094 13 1 -0.000023478 0.000000005 0.000004401 14 1 -0.000018929 -0.000000468 0.000013863 15 6 0.000205013 -0.000000016 -0.000052284 16 1 0.000008439 0.000000010 0.000015796 17 1 0.000002558 -0.000000013 -0.000021828 18 8 0.000471779 0.000005523 -0.000217994 19 8 0.000471365 -0.000005615 -0.000217820 20 6 0.000492636 -0.000000203 -0.000272203 21 1 0.000049776 0.000001090 -0.000027508 22 6 0.000492467 0.000000041 -0.000272122 23 1 0.000049733 -0.000001099 -0.000027493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492636 RMS 0.000174179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005930358 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.79866 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822863 -0.731123 1.530232 2 6 0 -0.822588 0.730777 1.530296 3 6 0 -1.500677 1.420983 0.601521 4 6 0 -1.501029 -1.420994 0.601264 5 1 0 -0.245606 -1.226059 2.308041 6 1 0 -0.244989 1.225430 2.308030 7 1 0 -1.501489 2.509597 0.582625 8 1 0 -1.502245 -2.509606 0.582273 9 6 0 -2.311287 -0.771347 -0.480763 10 1 0 -1.947541 -1.136907 -1.463437 11 1 0 -3.358197 -1.134087 -0.398117 12 6 0 -2.311510 0.771733 -0.480311 13 1 0 -3.358462 1.134134 -0.396633 14 1 0 -1.948641 1.137960 -1.463054 15 6 0 2.471925 0.000041 0.351961 16 1 0 3.563977 0.000087 0.249607 17 1 0 2.071735 0.000046 1.374700 18 8 0 1.945900 -1.166896 -0.346807 19 8 0 1.945800 1.166902 -0.346862 20 6 0 1.107558 -0.672767 -1.358297 21 1 0 0.638114 -1.449893 -1.919272 22 6 0 1.107495 0.672655 -1.358324 23 1 0 0.637961 1.449712 -1.919319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461901 0.000000 3 C 2.439979 1.341198 0.000000 4 C 1.341198 2.439980 2.841977 0.000000 5 H 1.087738 2.183347 3.390316 2.127715 0.000000 6 H 2.183348 1.087737 2.127714 3.390316 2.451489 7 H 3.443946 2.126779 1.088778 3.930635 4.302258 8 H 2.126778 3.443946 3.930636 1.088778 2.490965 9 C 2.502224 2.918383 2.575799 1.499780 3.500175 10 H 3.223603 3.703539 3.317611 2.131448 4.138668 11 H 3.210737 3.691315 3.313313 2.128415 4.125527 12 C 2.918378 2.502221 1.499779 2.575798 4.004253 13 H 3.690699 3.210360 2.128371 3.312784 4.751384 14 H 3.704134 3.223963 2.131489 3.318133 4.765508 15 C 3.574710 3.574391 4.226455 4.226802 3.565747 16 H 4.628070 4.627745 5.271955 5.272326 4.500390 17 H 2.989565 2.989195 3.921606 3.922015 2.782900 18 O 3.373310 3.845674 4.413087 3.583953 3.443024 19 O 3.845969 3.373114 3.583600 4.413250 4.192497 20 C 3.474698 3.746915 3.876540 3.347304 3.947052 21 H 3.814468 4.334570 4.378442 3.306036 4.324493 22 C 3.747083 3.474582 3.347169 3.876563 4.344908 23 H 4.334680 3.814436 3.305939 4.378306 5.080454 6 7 8 9 10 6 H 0.000000 7 H 2.490964 0.000000 8 H 4.302257 5.019203 0.000000 9 C 4.004257 3.542762 2.192290 0.000000 10 H 4.764797 4.205036 2.503502 1.109772 0.000000 11 H 4.752117 4.205432 2.509537 1.111050 1.767729 12 C 3.500171 2.192291 3.542764 1.543080 2.177594 13 H 4.125198 2.509820 4.204835 2.175894 2.878611 14 H 4.138980 2.503226 4.205635 2.177581 2.274867 15 C 3.565026 4.705220 4.705890 4.916054 4.911212 16 H 4.499644 5.662816 5.663553 5.970534 5.882525 17 H 2.782064 4.437697 4.438426 4.821688 5.049976 18 O 4.191823 5.124933 3.815201 4.277621 4.050511 19 O 3.442591 3.814521 5.125331 4.679479 4.659654 20 C 4.344478 4.549917 3.735085 3.531045 3.091943 21 H 5.080090 5.149267 3.458592 3.350925 2.644118 22 C 3.946761 3.734760 4.550103 3.813571 3.552296 23 H 4.324395 3.458371 5.149237 3.962399 3.685545 11 12 13 14 15 11 H 0.000000 12 C 2.175881 0.000000 13 H 2.268222 1.111056 0.000000 14 H 2.878044 1.109766 1.767729 0.000000 15 C 5.986584 4.916243 5.986650 4.912285 0.000000 16 H 7.044316 5.970726 7.044420 5.883614 1.096838 17 H 5.823513 4.821764 5.823300 5.050853 1.098247 18 O 5.304446 4.679919 5.782169 4.661096 1.458329 19 O 5.781830 4.277693 5.304597 4.051344 1.458330 20 C 4.591049 3.814114 4.912741 3.553879 2.288919 21 H 4.287675 3.963145 4.996824 3.687332 3.259397 22 C 4.912099 3.531334 4.591578 3.093128 2.288920 23 H 4.995934 3.351087 4.288306 2.644972 3.259399 16 17 18 19 20 16 H 0.000000 17 H 1.868855 0.000000 18 O 2.082242 2.083549 0.000000 19 O 2.082241 2.083551 2.333798 0.000000 20 C 3.011989 2.975161 1.403599 2.260538 0.000000 21 H 3.920095 3.873996 2.064712 3.321164 1.067237 22 C 3.011992 2.975160 2.260539 1.403600 1.345422 23 H 3.920105 3.873990 3.321165 2.064715 2.245035 21 22 23 21 H 0.000000 22 C 2.245037 0.000000 23 H 2.899604 1.067237 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544543 0.8139465 0.7857918 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7221197805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.558178612046E-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=3.95D-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 -0.000322431 0.000000173 0.000164750 2 6 -0.000321555 -0.000000086 0.000164105 3 6 -0.000307097 0.000000401 0.000151815 4 6 -0.000307888 -0.000000308 0.000152293 5 1 -0.000029534 0.000000158 0.000015293 6 1 -0.000029325 -0.000000138 0.000015167 7 1 -0.000027313 -0.000000155 0.000013858 8 1 -0.000027485 0.000000182 0.000013975 9 6 -0.000250349 -0.000000557 0.000110791 10 1 -0.000016420 0.000000607 0.000012114 11 1 -0.000020058 -0.000000101 0.000003573 12 6 -0.000252093 0.000000541 0.000112089 13 1 -0.000020377 -0.000000057 0.000004087 14 1 -0.000016932 -0.000000363 0.000012015 15 6 0.000181531 -0.000000021 -0.000049315 16 1 0.000007097 0.000000010 0.000012536 17 1 0.000003677 -0.000000014 -0.000019368 18 8 0.000406808 0.000005058 -0.000187003 19 8 0.000406362 -0.000005156 -0.000186810 20 6 0.000428288 -0.000000228 -0.000234587 21 1 0.000043532 0.000001093 -0.000023462 22 6 0.000428074 0.000000059 -0.000234468 23 1 0.000043489 -0.000001099 -0.000023448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428288 RMS 0.000150926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006223178 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.05656 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832948 -0.731117 1.535340 2 6 0 -0.832640 0.730774 1.535380 3 6 0 -1.510238 1.420980 0.606261 4 6 0 -1.510619 -1.420987 0.606025 5 1 0 -0.256588 -1.225985 2.313853 6 1 0 -0.255883 1.225359 2.313777 7 1 0 -1.511608 2.509605 0.587753 8 1 0 -1.512440 -2.509610 0.587456 9 6 0 -2.319131 -0.771343 -0.477282 10 1 0 -1.953250 -1.136750 -1.459260 11 1 0 -3.366128 -1.134226 -0.396707 12 6 0 -2.319420 0.771731 -0.476782 13 1 0 -3.366480 1.134185 -0.394992 14 1 0 -1.954597 1.137896 -1.458863 15 6 0 2.477727 0.000041 0.350448 16 1 0 3.570296 0.000092 0.253972 17 1 0 2.071909 0.000040 1.371003 18 8 0 1.955423 -1.166890 -0.351162 19 8 0 1.955312 1.166893 -0.351211 20 6 0 1.120849 -0.672774 -1.365731 21 1 0 0.653654 -1.449857 -1.928665 22 6 0 1.120779 0.672655 -1.365754 23 1 0 0.653481 1.449668 -1.928702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461892 0.000000 3 C 2.439965 1.341187 0.000000 4 C 1.341187 2.439966 2.841966 0.000000 5 H 1.087734 2.183291 3.390269 2.127743 0.000000 6 H 2.183293 1.087734 2.127742 3.390269 2.451343 7 H 3.443949 2.126789 1.088784 3.930634 4.302223 8 H 2.126789 3.443949 3.930636 1.088783 2.491045 9 C 2.502200 2.918359 2.575782 1.499762 3.500174 10 H 3.222925 3.702876 3.317322 2.131225 4.137995 11 H 3.211278 3.691849 3.313510 2.128525 4.126111 12 C 2.918354 2.502197 1.499760 2.575780 4.004221 13 H 3.691114 3.210829 2.128472 3.312878 4.751807 14 H 3.703588 3.223356 2.131274 3.317946 4.764929 15 C 3.591537 3.591180 4.241271 4.241644 3.582538 16 H 4.643828 4.643464 5.287236 5.287637 4.515686 17 H 2.999966 2.999567 3.928827 3.929252 2.795354 18 O 3.394673 3.864385 4.429959 3.604750 3.463927 19 O 3.864701 3.394422 3.604352 4.430135 4.209623 20 C 3.498134 3.768623 3.898099 3.372280 3.967709 21 H 3.837435 4.354748 4.398862 3.333102 4.344838 22 C 3.768816 3.497972 3.372104 3.898142 4.363654 23 H 4.354869 3.837347 3.332948 4.398731 5.097706 6 7 8 9 10 6 H 0.000000 7 H 2.491043 0.000000 8 H 4.302222 5.019215 0.000000 9 C 4.004226 3.542740 2.192257 0.000000 10 H 4.764077 4.204904 2.503619 1.109807 0.000000 11 H 4.752682 4.205461 2.509267 1.111027 1.767838 12 C 3.500169 2.192259 3.542742 1.543074 2.177532 13 H 4.125719 2.509605 4.204749 2.175948 2.878721 14 H 4.138369 2.503290 4.205619 2.177517 2.274647 15 C 3.581717 4.719007 4.719741 4.928491 4.919441 16 H 4.514834 5.677571 5.678382 5.984580 5.893822 17 H 2.794431 4.444434 4.445206 4.826223 5.050207 18 O 4.208875 5.139891 3.835359 4.294669 4.062822 19 O 3.463375 3.834588 5.140338 4.695052 4.670268 20 C 4.363150 4.568749 3.758075 3.554226 3.110323 21 H 5.097289 5.167016 3.485098 3.377032 2.667270 22 C 3.967320 3.757663 4.568992 3.835035 3.568242 23 H 4.344639 3.484770 5.167025 3.984461 3.702024 11 12 13 14 15 11 H 0.000000 12 C 2.175932 0.000000 13 H 2.268412 1.111034 0.000000 14 H 2.878044 1.109800 1.767837 0.000000 15 C 5.999621 4.928736 5.999727 4.920754 0.000000 16 H 7.058615 5.984830 7.058767 5.895154 1.096820 17 H 5.829546 4.826344 5.829331 5.051298 1.098281 18 O 5.321847 4.695564 5.798234 4.671969 1.458350 19 O 5.797839 4.294794 5.322073 4.063880 1.458351 20 C 4.613558 3.835659 4.933919 3.570094 2.288901 21 H 4.313371 3.985297 5.019054 3.704072 3.259417 22 C 4.933174 3.554583 4.614204 3.111760 2.288901 23 H 5.018045 3.377250 4.314149 2.668337 3.259420 16 17 18 19 20 16 H 0.000000 17 H 1.868936 0.000000 18 O 2.082270 2.083542 0.000000 19 O 2.082269 2.083545 2.333782 0.000000 20 C 3.012636 2.974375 1.403572 2.260520 0.000000 21 H 3.920849 3.873172 2.064749 3.321153 1.067251 22 C 3.012638 2.974374 2.260521 1.403572 1.345429 23 H 3.920860 3.873165 3.321153 2.064753 2.245022 21 22 23 21 H 0.000000 22 C 2.245024 0.000000 23 H 2.899525 1.067251 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516731 0.8066323 0.7795263 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2138521283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.559051636064E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-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 -0.000278346 0.000000113 0.000141810 2 6 -0.000277242 -0.000000014 0.000140997 3 6 -0.000263809 0.000000348 0.000129645 4 6 -0.000264819 -0.000000245 0.000130252 5 1 -0.000025498 0.000000122 0.000013107 6 1 -0.000025234 -0.000000095 0.000012953 7 1 -0.000023317 -0.000000134 0.000011733 8 1 -0.000023535 0.000000169 0.000011881 9 6 -0.000216354 -0.000000549 0.000095438 10 1 -0.000014502 0.000000565 0.000010483 11 1 -0.000017210 -0.000000082 0.000003203 12 6 -0.000218527 0.000000498 0.000097054 13 1 -0.000017624 -0.000000111 0.000003846 14 1 -0.000015138 -0.000000257 0.000010344 15 6 0.000158632 -0.000000026 -0.000045228 16 1 0.000005686 0.000000011 0.000009990 17 1 0.000004289 -0.000000018 -0.000017208 18 8 0.000348384 0.000004706 -0.000159486 19 8 0.000347879 -0.000004816 -0.000159251 20 6 0.000370351 -0.000000253 -0.000201002 21 1 0.000037932 0.000001107 -0.000019852 22 6 0.000370121 0.000000072 -0.000200875 23 1 0.000037881 -0.000001111 -0.000019835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370351 RMS 0.000129920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006660055 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.31446 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843046 -0.731111 1.540438 2 6 0 -0.842689 0.730773 1.540441 3 6 0 -1.519773 1.420977 0.610960 4 6 0 -1.520196 -1.420980 0.610756 5 1 0 -0.267575 -1.225912 2.319645 6 1 0 -0.266739 1.225291 2.319473 7 1 0 -1.521637 2.509611 0.592791 8 1 0 -1.522582 -2.509613 0.592579 9 6 0 -2.327009 -0.771338 -0.473796 10 1 0 -1.959057 -1.136581 -1.455100 11 1 0 -3.374081 -1.134378 -0.395240 12 6 0 -2.327396 0.771730 -0.473224 13 1 0 -3.374561 1.134207 -0.393184 14 1 0 -1.960769 1.137864 -1.454682 15 6 0 2.483609 0.000040 0.348865 16 1 0 3.576648 0.000099 0.258048 17 1 0 2.072397 0.000033 1.367291 18 8 0 1.964905 -1.166884 -0.355462 19 8 0 1.964778 1.166884 -0.355502 20 6 0 1.134184 -0.672781 -1.373157 21 1 0 0.669277 -1.449825 -1.938062 22 6 0 1.134104 0.672655 -1.373175 23 1 0 0.669078 1.449627 -1.938084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461884 0.000000 3 C 2.439953 1.341179 0.000000 4 C 1.341178 2.439953 2.841956 0.000000 5 H 1.087731 2.183238 3.390224 2.127771 0.000000 6 H 2.183240 1.087730 2.127770 3.390224 2.451203 7 H 3.443951 2.126800 1.088788 3.930633 4.302189 8 H 2.126800 3.443951 3.930634 1.088788 2.491122 9 C 2.502179 2.918338 2.575766 1.499745 3.500174 10 H 3.222287 3.702236 3.317028 2.131019 4.137365 11 H 3.211793 3.692370 3.313719 2.128628 4.126664 12 C 2.918332 2.502175 1.499743 2.575764 4.004192 13 H 3.691459 3.211237 2.128562 3.312936 4.752153 14 H 3.703122 3.222823 2.131081 3.317803 4.764439 15 C 3.608470 3.608058 4.256151 4.256564 3.599436 16 H 4.659709 4.659287 5.302542 5.302989 4.531151 17 H 3.010707 3.010263 3.936344 3.936794 2.808093 18 O 3.415980 3.883057 4.446794 3.625475 3.484773 19 O 3.883407 3.415650 3.625012 4.446992 4.226734 20 C 3.521630 3.790388 3.919698 3.397271 3.988442 21 H 3.860522 4.375047 4.419384 3.360223 4.365306 22 C 3.790622 3.521398 3.397034 3.919770 4.382485 23 H 4.375186 3.860353 3.359988 4.419263 5.115083 6 7 8 9 10 6 H 0.000000 7 H 2.491120 0.000000 8 H 4.302188 5.019225 0.000000 9 C 4.004197 3.542720 2.192227 0.000000 10 H 4.763379 4.204749 2.503741 1.109841 0.000000 11 H 4.753239 4.205522 2.509005 1.111004 1.767937 12 C 3.500169 2.192228 3.542722 1.543069 2.177477 13 H 4.126180 2.509424 4.204638 2.175998 2.878853 14 H 4.137829 2.503332 4.205636 2.177457 2.274445 15 C 3.598465 4.732805 4.733637 4.941036 4.927827 16 H 4.530143 5.692295 5.693217 5.998656 5.905163 17 H 2.807038 4.451395 4.452233 4.831085 5.050782 18 O 4.225874 5.154782 3.855421 4.311726 4.075242 19 O 3.484045 3.854513 5.155305 4.710640 4.680977 20 C 4.381870 4.587588 3.781069 3.577488 3.128893 21 H 5.114585 5.184830 3.511629 3.403255 2.690634 22 C 3.987908 3.780528 4.587919 3.856592 3.584368 23 H 4.364960 3.511143 5.184902 4.006664 3.718714 11 12 13 14 15 11 H 0.000000 12 C 2.175979 0.000000 13 H 2.268587 1.111013 0.000000 14 H 2.878012 1.109833 1.767936 0.000000 15 C 6.012747 4.941366 6.012913 4.929495 0.000000 16 H 7.072939 5.998992 7.073161 5.906856 1.096806 17 H 5.835883 4.831272 5.835664 5.052190 1.098311 18 O 5.339233 4.711257 5.814322 4.683062 1.458370 19 O 5.813846 4.311932 5.339572 4.076636 1.458371 20 C 4.636147 3.857334 4.955233 3.586616 2.288885 21 H 4.339188 4.007631 5.041478 3.721147 3.259440 22 C 4.954338 3.577947 4.636968 3.130703 2.288886 23 H 5.040296 3.403559 4.340187 2.692019 3.259442 16 17 18 19 20 16 H 0.000000 17 H 1.869008 0.000000 18 O 2.082297 2.083537 0.000000 19 O 2.082296 2.083541 2.333768 0.000000 20 C 3.013176 2.973714 1.403545 2.260503 0.000000 21 H 3.921478 3.872492 2.064784 3.321142 1.067265 22 C 3.013178 2.973713 2.260504 1.403545 1.345436 23 H 3.921491 3.872484 3.321143 2.064788 2.245012 21 22 23 21 H 0.000000 22 C 2.245014 0.000000 23 H 2.899452 1.067266 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489656 0.7993975 0.7732994 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7089575702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.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) = -0.559800872682E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-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 -0.000238074 0.000000072 0.000120867 2 6 -0.000236636 0.000000043 0.000119809 3 6 -0.000224755 0.000000317 0.000109798 4 6 -0.000226086 -0.000000197 0.000110584 5 1 -0.000021803 0.000000093 0.000011114 6 1 -0.000021458 -0.000000056 0.000010918 7 1 -0.000019734 -0.000000111 0.000009847 8 1 -0.000020019 0.000000157 0.000010039 9 6 -0.000185740 -0.000000536 0.000081736 10 1 -0.000012723 0.000000548 0.000009026 11 1 -0.000014647 -0.000000083 0.000002846 12 6 -0.000188546 0.000000432 0.000083823 13 1 -0.000015202 -0.000000163 0.000003677 14 1 -0.000013540 -0.000000144 0.000008825 15 6 0.000136600 -0.000000037 -0.000040426 16 1 0.000004229 0.000000012 0.000008017 17 1 0.000004521 -0.000000021 -0.000015333 18 8 0.000295938 0.000004457 -0.000135073 19 8 0.000295340 -0.000004587 -0.000134792 20 6 0.000318405 -0.000000276 -0.000171115 21 1 0.000032932 0.000001136 -0.000016630 22 6 0.000318128 0.000000077 -0.000170942 23 1 0.000032872 -0.000001134 -0.000016614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318405 RMS 0.000111000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007287581 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.57236 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853137 -0.731104 1.545511 2 6 0 -0.852702 0.730773 1.545457 3 6 0 -1.529273 1.420974 0.615612 4 6 0 -1.529762 -1.420972 0.615458 5 1 0 -0.278542 -1.225841 2.325400 6 1 0 -0.277502 1.225228 2.325078 7 1 0 -1.531562 2.509618 0.597730 8 1 0 -1.532684 -2.509615 0.597651 9 6 0 -2.334925 -0.771334 -0.470300 10 1 0 -1.964951 -1.136382 -1.450952 11 1 0 -3.382057 -1.134561 -0.393724 12 6 0 -2.335464 0.771730 -0.469617 13 1 0 -3.382735 1.134186 -0.391137 14 1 0 -1.967232 1.137877 -1.450502 15 6 0 2.489529 0.000038 0.347245 16 1 0 3.582999 0.000109 0.261925 17 1 0 2.073101 0.000021 1.363578 18 8 0 1.974340 -1.166881 -0.359704 19 8 0 1.974191 1.166876 -0.359733 20 6 0 1.147582 -0.672789 -1.380591 21 1 0 0.685018 -1.449799 -1.947491 22 6 0 1.147487 0.672654 -1.380600 23 1 0 0.684781 1.449588 -1.947491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461876 0.000000 3 C 2.439941 1.341171 0.000000 4 C 1.341171 2.439941 2.841947 0.000000 5 H 1.087727 2.183187 3.390182 2.127799 0.000000 6 H 2.183189 1.087727 2.127797 3.390182 2.451069 7 H 3.443955 2.126811 1.088792 3.930630 4.302157 8 H 2.126811 3.443955 3.930632 1.088792 2.491197 9 C 2.502161 2.918319 2.575751 1.499729 3.500175 10 H 3.221673 3.701599 3.316711 2.130829 4.136764 11 H 3.212296 3.692902 3.313960 2.128726 4.127199 12 C 2.918312 2.502155 1.499727 2.575750 4.004165 13 H 3.691717 3.211573 2.128641 3.312940 4.752400 14 H 3.702755 3.222372 2.130910 3.317722 4.764060 15 C 3.625441 3.624941 4.271047 4.271523 3.616364 16 H 4.675636 4.675123 5.317827 5.318345 4.546689 17 H 3.021674 3.021159 3.944066 3.944557 2.821004 18 O 3.437204 3.901653 4.463579 3.646126 3.505529 19 O 3.902059 3.436751 3.645562 4.463815 4.243799 20 C 3.545187 3.812201 3.941347 3.422303 4.009247 21 H 3.883749 4.395471 4.440036 3.387446 4.385910 22 C 3.812500 3.544848 3.421971 3.941470 4.401395 23 H 4.395642 3.883457 3.387085 4.439935 5.132592 6 7 8 9 10 6 H 0.000000 7 H 2.491195 0.000000 8 H 4.302155 5.019233 0.000000 9 C 4.004171 3.542700 2.192198 0.000000 10 H 4.762677 4.204550 2.503877 1.109874 0.000000 11 H 4.753814 4.205633 2.508740 1.110983 1.768028 12 C 3.500169 2.192200 3.542703 1.543064 2.177428 13 H 4.126570 2.509285 4.204482 2.176046 2.879027 14 H 4.137369 2.503345 4.205706 2.177402 2.274260 15 C 3.615159 4.746568 4.747553 4.953660 4.936330 16 H 4.545436 5.706938 5.708033 6.012745 5.916529 17 H 2.819743 4.458497 4.459440 4.836196 5.051619 18 O 4.242762 5.169591 3.875394 4.328793 4.087758 19 O 3.504530 3.874273 5.170236 4.726241 4.691758 20 C 4.400604 4.606439 3.804102 3.600860 3.147655 21 H 5.131965 5.202726 3.538243 3.429645 2.714243 22 C 4.008489 3.803358 4.606911 3.878265 3.600671 23 H 4.385336 3.537512 5.202901 4.029045 3.735622 11 12 13 14 15 11 H 0.000000 12 C 2.176020 0.000000 13 H 2.268748 1.110995 0.000000 14 H 2.877931 1.109862 1.768026 0.000000 15 C 6.025933 4.954122 6.026191 4.938551 0.000000 16 H 7.087268 6.013215 7.087600 5.918783 1.096794 17 H 5.842443 4.836484 5.842217 5.053519 1.098337 18 O 5.356602 4.727018 5.830449 4.694437 1.458389 19 O 5.829850 4.329126 5.357117 4.089674 1.458390 20 C 4.658837 3.879190 4.976740 3.603535 2.288872 21 H 4.365165 4.030213 5.064171 3.738649 3.259464 22 C 4.975612 3.601479 4.659931 3.150046 2.288873 23 H 5.062725 3.430084 4.366509 2.716125 3.259467 16 17 18 19 20 16 H 0.000000 17 H 1.869073 0.000000 18 O 2.082324 2.083535 0.000000 19 O 2.082323 2.083539 2.333757 0.000000 20 C 3.013621 2.973167 1.403519 2.260486 0.000000 21 H 3.921996 3.871942 2.064815 3.321134 1.067280 22 C 3.013624 2.973165 2.260488 1.403519 1.345443 23 H 3.922012 3.871932 3.321135 2.064820 2.245004 21 22 23 21 H 0.000000 22 C 2.245006 0.000000 23 H 2.899387 1.067281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463308 0.7922444 0.7671144 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2076270541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.560438790499E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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 -0.000201513 0.000000052 0.000101898 2 6 -0.000199560 0.000000091 0.000100456 3 6 -0.000189596 0.000000310 0.000092066 4 6 -0.000191421 -0.000000161 0.000093128 5 1 -0.000018447 0.000000070 0.000009313 6 1 -0.000017975 -0.000000018 0.000009053 7 1 -0.000016521 -0.000000085 0.000008171 8 1 -0.000016909 0.000000148 0.000008430 9 6 -0.000158147 -0.000000524 0.000069455 10 1 -0.000011049 0.000000565 0.000007740 11 1 -0.000012321 -0.000000106 0.000002469 12 6 -0.000161942 0.000000339 0.000072271 13 1 -0.000013101 -0.000000221 0.000003594 14 1 -0.000012146 -0.000000015 0.000007438 15 6 0.000115634 -0.000000052 -0.000035231 16 1 0.000002736 0.000000015 0.000006502 17 1 0.000004473 -0.000000028 -0.000013736 18 8 0.000248965 0.000004310 -0.000113482 19 8 0.000248229 -0.000004471 -0.000113119 20 6 0.000272013 -0.000000307 -0.000144567 21 1 0.000028497 0.000001184 -0.000013756 22 6 0.000271679 0.000000077 -0.000144354 23 1 0.000028423 -0.000001174 -0.000013738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272013 RMS 0.000094017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008185328 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.83026 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863202 -0.731095 1.550548 2 6 0 -0.862639 0.730775 1.550399 3 6 0 -1.538721 1.420974 0.620206 4 6 0 -1.539322 -1.420963 0.620137 5 1 0 -0.289471 -1.225771 2.331107 6 1 0 -0.288094 1.225171 2.330535 7 1 0 -1.541353 2.509624 0.602551 8 1 0 -1.542770 -2.509614 0.602693 9 6 0 -2.342877 -0.771328 -0.466794 10 1 0 -1.970887 -1.136122 -1.446814 11 1 0 -3.390044 -1.134805 -0.392201 12 6 0 -2.343666 0.771731 -0.465928 13 1 0 -3.391049 1.134089 -0.388735 14 1 0 -1.974109 1.137966 -1.446312 15 6 0 2.495438 0.000035 0.345625 16 1 0 3.589307 0.000123 0.265703 17 1 0 2.073912 0.000004 1.359879 18 8 0 1.983720 -1.166880 -0.363886 19 8 0 1.983539 1.166867 -0.363895 20 6 0 1.161067 -0.672799 -1.388053 21 1 0 0.700925 -1.449778 -1.956991 22 6 0 1.160951 0.672651 -1.388049 23 1 0 0.700631 1.449550 -1.956956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461870 0.000000 3 C 2.439931 1.341164 0.000000 4 C 1.341164 2.439931 2.841937 0.000000 5 H 1.087724 2.183139 3.390142 2.127826 0.000000 6 H 2.183141 1.087723 2.127824 3.390142 2.450942 7 H 3.443958 2.126822 1.088796 3.930627 4.302126 8 H 2.126822 3.443958 3.930629 1.088796 2.491270 9 C 2.502144 2.918302 2.575737 1.499715 3.500177 10 H 3.221055 3.700919 3.316335 2.130650 4.136167 11 H 3.212816 3.693488 3.314267 2.128823 4.127739 12 C 2.918293 2.502138 1.499713 2.575736 4.004140 13 H 3.691848 3.211816 2.128704 3.312855 4.752501 14 H 3.702523 3.222025 2.130763 3.317736 4.763838 15 C 3.642369 3.641722 4.285895 4.286476 3.633243 16 H 4.691518 4.690855 5.333026 5.333661 4.562196 17 H 3.032737 3.032104 3.951884 3.952445 2.833970 18 O 3.458313 3.920120 4.480292 3.666699 3.526166 19 O 3.920623 3.457662 3.665970 4.480595 4.260789 20 C 3.568814 3.834046 3.963060 3.447415 4.030135 21 H 3.907151 4.416031 4.460849 3.414838 4.406682 22 C 3.834456 3.568301 3.446926 3.963269 4.420390 23 H 4.416262 3.906660 3.414275 4.460789 5.150254 6 7 8 9 10 6 H 0.000000 7 H 2.491266 0.000000 8 H 4.302124 5.019238 0.000000 9 C 4.004147 3.542680 2.192171 0.000000 10 H 4.761918 4.204267 2.504045 1.109905 0.000000 11 H 4.754458 4.205835 2.508453 1.110962 1.768111 12 C 3.500170 2.192173 3.542685 1.543060 2.177385 13 H 4.126870 2.509206 4.204241 2.176092 2.879280 14 H 4.137006 2.503310 4.205867 2.177349 2.274091 15 C 3.631649 4.760223 4.761464 4.966318 4.944870 16 H 4.560539 5.721428 5.722810 6.026815 5.927860 17 H 2.832363 4.465633 4.466755 4.841457 5.052593 18 O 4.259454 5.184286 3.895297 4.345859 4.100316 19 O 3.524722 3.893826 5.185138 4.741841 4.702547 20 C 4.419304 4.625299 3.827230 3.624368 3.166584 21 H 5.149407 5.220721 3.565024 3.456256 2.738108 22 C 4.029004 3.826148 4.626010 3.900076 3.617115 23 H 4.405735 3.563892 5.221075 4.051644 3.752725 11 12 13 14 15 11 H 0.000000 12 C 2.176056 0.000000 13 H 2.268897 1.110979 0.000000 14 H 2.877761 1.109889 1.768108 0.000000 15 C 6.039134 4.966997 6.039544 4.948007 0.000000 16 H 7.101566 6.027507 7.102080 5.931044 1.096786 17 H 5.849135 4.841913 5.848897 5.055308 1.098361 18 O 5.373934 4.742879 5.846642 4.706206 1.458407 19 O 5.845843 4.346406 5.374745 4.103100 1.458409 20 C 4.681643 3.901299 4.998524 3.620993 2.288862 21 H 4.391332 4.053136 5.087244 3.756730 3.259490 22 C 4.997015 3.625254 4.683189 3.169939 2.288863 23 H 5.085367 3.456927 4.393254 2.740816 3.259494 16 17 18 19 20 16 H 0.000000 17 H 1.869129 0.000000 18 O 2.082352 2.083535 0.000000 19 O 2.082350 2.083539 2.333747 0.000000 20 C 3.013981 2.972722 1.403493 2.260471 0.000000 21 H 3.922414 3.871510 2.064844 3.321127 1.067295 22 C 3.013985 2.972720 2.260472 1.403492 1.345450 23 H 3.922436 3.871495 3.321129 2.064849 2.244998 21 22 23 21 H 0.000000 22 C 2.245000 0.000000 23 H 2.899328 1.067296 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437681 0.7851757 0.7609750 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7101023690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000361 0.000000 0.000169 Rot= 1.000000 -0.000001 0.000029 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560976984938E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-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 -0.000168581 0.000000062 0.000084899 2 6 -0.000165783 0.000000125 0.000082821 3 6 -0.000157984 0.000000331 0.000076237 4 6 -0.000160627 -0.000000131 0.000077756 5 1 -0.000015440 0.000000055 0.000007711 6 1 -0.000014756 0.000000022 0.000007346 7 1 -0.000013629 -0.000000057 0.000006674 8 1 -0.000014188 0.000000144 0.000007047 9 6 -0.000133152 -0.000000525 0.000058322 10 1 -0.000009427 0.000000641 0.000006631 11 1 -0.000010170 -0.000000159 0.000002021 12 6 -0.000138591 0.000000209 0.000062348 13 1 -0.000011323 -0.000000303 0.000003634 14 1 -0.000010990 0.000000153 0.000006163 15 6 0.000095863 -0.000000082 -0.000029898 16 1 0.000001202 0.000000015 0.000005355 17 1 0.000004233 -0.000000036 -0.000012424 18 8 0.000207020 0.000004263 -0.000094472 19 8 0.000206050 -0.000004479 -0.000093982 20 6 0.000230800 -0.000000349 -0.000121070 21 1 0.000024596 0.000001262 -0.000011182 22 6 0.000230375 0.000000071 -0.000120771 23 1 0.000024501 -0.000001234 -0.000011165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230800 RMS 0.000078836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009486741 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.08816 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873226 -0.731083 1.555541 2 6 0 -0.872434 0.730781 1.555222 3 6 0 -1.548088 1.420976 0.624722 4 6 0 -1.548887 -1.420952 0.624805 5 1 0 -0.300365 -1.225700 2.336771 6 1 0 -0.298385 1.225122 2.335752 7 1 0 -1.550948 2.509631 0.607208 8 1 0 -1.552891 -2.509611 0.607747 9 6 0 -2.350838 -0.771322 -0.463295 10 1 0 -1.976728 -1.135733 -1.442686 11 1 0 -3.397998 -1.135177 -0.390794 12 6 0 -2.352075 0.771734 -0.462102 13 1 0 -3.399590 1.133852 -0.385757 14 1 0 -1.981633 1.138199 -1.442092 15 6 0 2.501271 0.000030 0.344048 16 1 0 3.595514 0.000144 0.269502 17 1 0 2.074692 -0.000027 1.356210 18 8 0 1.993034 -1.166883 -0.368001 19 8 0 1.992801 1.166857 -0.367979 20 6 0 1.174674 -0.672812 -1.395573 21 1 0 0.717066 -1.449765 -1.966615 22 6 0 1.174523 0.672645 -1.395547 23 1 0 0.716678 1.449511 -1.966521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461864 0.000000 3 C 2.439922 1.341159 0.000000 4 C 1.341159 2.439921 2.841928 0.000000 5 H 1.087720 2.183094 3.390105 2.127853 0.000000 6 H 2.183097 1.087720 2.127849 3.390104 2.450823 7 H 3.443961 2.126833 1.088800 3.930623 4.302097 8 H 2.126834 3.443961 3.930626 1.088800 2.491340 9 C 2.502130 2.918287 2.575724 1.499702 3.500181 10 H 3.220377 3.700107 3.315821 2.130474 4.135527 11 H 3.213407 3.694218 3.314718 2.128924 4.128333 12 C 2.918276 2.502121 1.499699 2.575723 4.004116 13 H 3.691766 3.211912 2.128748 3.312606 4.752351 14 H 3.702510 3.221832 2.130644 3.317918 4.763872 15 C 3.659162 3.658254 4.300601 4.301371 3.650003 16 H 4.707252 4.706322 5.348045 5.348889 4.577572 17 H 3.043747 3.042900 3.959654 3.960342 2.846871 18 O 3.479279 3.938378 4.496894 3.687197 3.546679 19 O 3.939063 3.478281 3.686180 4.497325 4.277687 20 C 3.592542 3.855893 3.984843 3.472668 4.051149 21 H 3.930790 4.436736 4.481864 3.442504 4.427697 22 C 3.856507 3.591720 3.471901 3.985214 4.439505 23 H 4.437082 3.929952 3.441587 4.481887 5.168118 6 7 8 9 10 6 H 0.000000 7 H 2.491333 0.000000 8 H 4.302095 5.019242 0.000000 9 C 4.004125 3.542661 2.192145 0.000000 10 H 4.760995 4.203812 2.504287 1.109937 0.000000 11 H 4.755278 4.206212 2.508101 1.110941 1.768187 12 C 3.500170 2.192148 3.542668 1.543056 2.177351 13 H 4.127035 2.509228 4.203828 2.176138 2.879696 14 H 4.136785 2.503187 4.206206 2.177297 2.273937 15 C 3.647713 4.773660 4.775360 4.978930 4.953267 16 H 4.575195 5.735647 5.737539 6.040799 5.938997 17 H 2.844642 4.472656 4.474100 4.846732 5.053480 18 O 4.275812 5.198807 3.915175 4.362886 4.112777 19 O 3.544445 3.913079 5.200038 4.757396 4.713181 20 C 4.437887 4.644146 3.850549 3.648024 3.185569 21 H 5.166868 5.238823 3.592119 3.483143 2.762181 22 C 4.049356 3.848862 4.645291 3.922028 3.633571 23 H 4.426088 3.590274 5.239508 4.074486 3.769924 11 12 13 14 15 11 H 0.000000 12 C 2.176085 0.000000 13 H 2.269035 1.110966 0.000000 14 H 2.877421 1.109912 1.768181 0.000000 15 C 6.052277 4.979997 6.052960 4.958039 0.000000 16 H 7.115767 6.041888 7.116609 5.943844 1.096779 17 H 5.855845 4.847488 5.855586 5.057650 1.098381 18 O 5.391174 4.758893 5.862942 4.718585 1.458425 19 O 5.861791 4.363820 5.392521 4.117118 1.458427 20 C 4.704539 3.923779 5.020722 3.639258 2.288854 21 H 4.417683 4.076548 5.110874 3.775666 3.259518 22 C 5.018536 3.649388 4.706899 3.190647 2.288855 23 H 5.108237 3.484237 4.420646 2.766374 3.259523 16 17 18 19 20 16 H 0.000000 17 H 1.869180 0.000000 18 O 2.082379 2.083536 0.000000 19 O 2.082376 2.083543 2.333740 0.000000 20 C 3.014267 2.972369 1.403468 2.260456 0.000000 21 H 3.922744 3.871183 2.064869 3.321121 1.067310 22 C 3.014273 2.972365 2.260458 1.403467 1.345457 23 H 3.922774 3.871162 3.321124 2.064877 2.244994 21 22 23 21 H 0.000000 22 C 2.244997 0.000000 23 H 2.899276 1.067311 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412761 0.7781958 0.7548870 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2167455184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000360 0.000000 0.000167 Rot= 1.000000 -0.000001 0.000027 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561426270609E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139323 0.000000114 0.000069936 2 6 -0.000134982 0.000000160 0.000066730 3 6 -0.000129492 0.000000379 0.000062049 4 6 -0.000133592 -0.000000110 0.000064395 5 1 -0.000012812 0.000000060 0.000006330 6 1 -0.000011756 0.000000062 0.000005765 7 1 -0.000010995 -0.000000016 0.000005313 8 1 -0.000011863 0.000000166 0.000005891 9 6 -0.000110184 -0.000000567 0.000047934 10 1 -0.000007759 0.000000841 0.000005756 11 1 -0.000008059 -0.000000251 0.000001396 12 6 -0.000118584 0.000000004 0.000054142 13 1 -0.000009873 -0.000000452 0.000003883 14 1 -0.000010170 0.000000393 0.000004998 15 6 0.000077346 -0.000000130 -0.000024633 16 1 -0.000000397 0.000000017 0.000004503 17 1 0.000003870 -0.000000053 -0.000011416 18 8 0.000169702 0.000004329 -0.000077879 19 8 0.000168346 -0.000004639 -0.000077153 20 6 0.000194437 -0.000000415 -0.000100332 21 1 0.000021211 0.000001381 -0.000008861 22 6 0.000193848 0.000000049 -0.000099899 23 1 0.000021082 -0.000001322 -0.000008849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194437 RMS 0.000065337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011433368 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.34606 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883215 -0.731063 1.560502 2 6 0 -0.881971 0.730795 1.559846 3 6 0 -1.557304 1.420983 0.629114 4 6 0 -1.558495 -1.420935 0.629499 5 1 0 -0.311301 -1.225622 2.342457 6 1 0 -0.308128 1.225088 2.340554 7 1 0 -1.560192 2.509641 0.611591 8 1 0 -1.563176 -2.509603 0.612917 9 6 0 -2.358712 -0.771312 -0.459865 10 1 0 -1.982083 -1.135047 -1.438581 11 1 0 -3.405783 -1.135841 -0.389861 12 6 0 -2.360835 0.771738 -0.458027 13 1 0 -3.408534 1.133308 -0.381723 14 1 0 -1.990313 1.138737 -1.437807 15 6 0 2.506939 0.000019 0.342572 16 1 0 3.601535 0.000179 0.273474 17 1 0 2.075264 -0.000083 1.352591 18 8 0 2.002264 -1.166891 -0.372045 19 8 0 2.001939 1.166843 -0.371963 20 6 0 1.188448 -0.672831 -1.403191 21 1 0 0.733537 -1.449762 -1.976443 22 6 0 1.188237 0.672633 -1.403124 23 1 0 0.732982 1.449468 -1.976237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439914 1.341154 0.000000 4 C 1.341154 2.439913 2.841918 0.000000 5 H 1.087717 2.183051 3.390071 2.127878 0.000000 6 H 2.183056 1.087716 2.127872 3.390069 2.450713 7 H 3.443965 2.126844 1.088803 3.930617 4.302071 8 H 2.126845 3.443965 3.930623 1.088804 2.491407 9 C 2.502119 2.918275 2.575711 1.499691 3.500186 10 H 3.219505 3.698943 3.314980 2.130285 4.134727 11 H 3.214205 3.695310 3.315499 2.129048 4.129097 12 C 2.918258 2.502104 1.499686 2.575709 4.004091 13 H 3.691254 3.211733 2.128756 3.312004 4.751691 14 H 3.702928 3.221919 2.130569 3.318455 4.764417 15 C 3.675727 3.674302 4.315010 4.316155 3.666634 16 H 4.722725 4.721268 5.362721 5.363975 4.592773 17 H 3.054530 3.053256 3.967164 3.968109 2.859627 18 O 3.500096 3.956289 4.513306 3.707646 3.567149 19 O 3.957344 3.498422 3.706069 4.514002 4.294536 20 C 3.616442 3.877678 4.006679 3.498169 4.072432 21 H 3.954794 4.457581 4.503116 3.470616 4.449137 22 C 3.878705 3.615015 3.496858 4.007384 4.458852 23 H 4.458176 3.953283 3.469017 4.503326 5.186304 6 7 8 9 10 6 H 0.000000 7 H 2.491396 0.000000 8 H 4.302069 5.019245 0.000000 9 C 4.004105 3.542641 2.192121 0.000000 10 H 4.759646 4.202969 2.504702 1.109972 0.000000 11 H 4.756535 4.206977 2.507585 1.110918 1.768258 12 C 3.500170 2.192126 3.542651 1.543053 2.177331 13 H 4.126952 2.509449 4.203029 2.176191 2.880476 14 H 4.136813 2.502881 4.206934 2.177240 2.273799 15 C 3.662967 4.786661 4.789272 4.991334 4.961068 16 H 4.588975 5.749360 5.752258 6.054546 5.949509 17 H 2.856164 4.479323 4.481412 4.851797 5.053796 18 O 4.291581 5.213015 3.935148 4.379761 4.124747 19 O 3.563362 3.931827 5.215006 4.772782 4.723219 20 C 4.456172 4.662885 3.874256 3.671772 3.204242 21 H 5.184241 5.256994 3.619798 3.510314 2.786204 22 C 4.069330 3.871374 4.664903 3.944054 3.649643 23 H 4.446228 3.616555 5.258356 4.097539 3.786868 11 12 13 14 15 11 H 0.000000 12 C 2.176103 0.000000 13 H 2.269165 1.110958 0.000000 14 H 2.876709 1.109930 1.768246 0.000000 15 C 6.065222 4.993168 6.066445 4.969074 0.000000 16 H 7.129731 6.056422 7.131222 5.957647 1.096775 17 H 5.862419 4.853145 5.862121 5.060845 1.098400 18 O 5.408166 4.775176 5.879434 4.732065 1.458442 19 O 5.877595 4.381473 5.410585 4.132177 1.458446 20 C 4.727386 3.946838 5.043588 3.658893 2.288850 21 H 4.444070 4.100706 5.135380 3.796026 3.259547 22 C 5.040069 3.674091 4.731361 3.212730 2.288851 23 H 5.131257 3.512262 4.449111 2.793349 3.259555 16 17 18 19 20 16 H 0.000000 17 H 1.869224 0.000000 18 O 2.082406 2.083540 0.000000 19 O 2.082402 2.083550 2.333734 0.000000 20 C 3.014487 2.972098 1.403443 2.260442 0.000000 21 H 3.922992 3.870952 2.064892 3.321117 1.067325 22 C 3.014495 2.972092 2.260445 1.403441 1.345464 23 H 3.923038 3.870919 3.321121 2.064903 2.244991 21 22 23 21 H 0.000000 22 C 2.244995 0.000000 23 H 2.899230 1.067327 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388531 0.7713141 0.7488606 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7282438093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\llt15\Desktop\comlab3\Q2\TS_q2_llt15_pm6_IRc.chk" B after Tr= -0.000360 0.000000 0.000166 Rot= 1.000000 -0.000002 0.000025 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561796841357E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-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 -0.000113992 0.000000253 0.000057300 2 6 -0.000106611 0.000000184 0.000051812 3 6 -0.000103547 0.000000478 0.000049071 4 6 -0.000110527 -0.000000050 0.000053078 5 1 -0.000010670 0.000000107 0.000005199 6 1 -0.000008873 0.000000097 0.000004235 7 1 -0.000008518 0.000000013 0.000004012 8 1 -0.000009990 0.000000236 0.000004998 9 6 -0.000088246 -0.000000685 0.000037488 10 1 -0.000005871 0.000001357 0.000005356 11 1 -0.000005601 -0.000000376 0.000000333 12 6 -0.000102568 -0.000000329 0.000048052 13 1 -0.000008700 -0.000000825 0.000004567 14 1 -0.000009981 0.000000736 0.000004054 15 6 0.000060066 -0.000000240 -0.000019596 16 1 -0.000002124 0.000000024 0.000003880 17 1 0.000003457 -0.000000090 -0.000010756 18 8 0.000136710 0.000004517 -0.000063598 19 8 0.000134630 -0.000005028 -0.000062469 20 6 0.000162690 -0.000000521 -0.000082136 21 1 0.000018335 0.000001575 -0.000006731 22 6 0.000161785 0.000000006 -0.000081407 23 1 0.000018145 -0.000001438 -0.000006742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162690 RMS 0.000053433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014507131 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.60395 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001297 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05003 -11.60395 2 -0.04999 -11.34606 3 -0.04994 -11.08816 4 -0.04989 -10.83026 5 -0.04983 -10.57236 6 -0.04975 -10.31446 7 -0.04966 -10.05656 8 -0.04956 -9.79866 9 -0.04945 -9.54076 10 -0.04931 -9.28286 11 -0.04916 -9.02496 12 -0.04899 -8.76706 13 -0.04880 -8.50917 14 -0.04858 -8.25127 15 -0.04833 -7.99338 16 -0.04806 -7.73548 17 -0.04775 -7.47759 18 -0.04741 -7.21971 19 -0.04703 -6.96182 20 -0.04661 -6.70395 21 -0.04615 -6.44608 22 -0.04562 -6.18822 23 -0.04505 -5.93037 24 -0.04440 -5.67252 25 -0.04368 -5.41467 26 -0.04288 -5.15683 27 -0.04198 -4.89898 28 -0.04098 -4.64113 29 -0.03986 -4.38327 30 -0.03860 -4.12540 31 -0.03720 -3.86754 32 -0.03565 -3.60967 33 -0.03392 -3.35179 34 -0.03201 -3.09392 35 -0.02991 -2.83605 36 -0.02760 -2.57818 37 -0.02508 -2.32031 38 -0.02234 -2.06246 39 -0.01940 -1.80461 40 -0.01627 -1.54677 41 -0.01298 -1.28895 42 -0.00962 -1.03114 43 -0.00630 -0.77334 44 -0.00328 -0.51556 45 -0.00096 -0.25779 46 0.00000 0.00000 47 -0.00122 0.25789 48 -0.00505 0.51573 49 -0.01118 0.77358 50 -0.01889 1.03143 51 -0.02759 1.28927 52 -0.03682 1.54711 53 -0.04627 1.80496 54 -0.05571 2.06281 55 -0.06492 2.32067 56 -0.07370 2.57853 57 -0.08184 2.83639 58 -0.08915 3.09423 59 -0.09540 3.35203 60 -0.10036 3.60971 61 -0.10389 3.86692 62 -0.10601 4.12216 63 -0.10712 4.37535 64 -0.10767 4.63041 65 -0.10785 4.87070 66 -0.10790 5.12178 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883215 -0.731063 1.560502 2 6 0 -0.881971 0.730795 1.559846 3 6 0 -1.557304 1.420983 0.629114 4 6 0 -1.558495 -1.420935 0.629499 5 1 0 -0.311301 -1.225622 2.342457 6 1 0 -0.308128 1.225088 2.340554 7 1 0 -1.560192 2.509641 0.611591 8 1 0 -1.563176 -2.509603 0.612917 9 6 0 -2.358712 -0.771312 -0.459865 10 1 0 -1.982083 -1.135047 -1.438581 11 1 0 -3.405783 -1.135841 -0.389861 12 6 0 -2.360835 0.771738 -0.458027 13 1 0 -3.408534 1.133308 -0.381723 14 1 0 -1.990313 1.138737 -1.437807 15 6 0 2.506939 0.000019 0.342572 16 1 0 3.601535 0.000179 0.273474 17 1 0 2.075264 -0.000083 1.352591 18 8 0 2.002264 -1.166891 -0.372045 19 8 0 2.001939 1.166843 -0.371963 20 6 0 1.188448 -0.672831 -1.403191 21 1 0 0.733537 -1.449762 -1.976443 22 6 0 1.188237 0.672633 -1.403124 23 1 0 0.732982 1.449468 -1.976237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439914 1.341154 0.000000 4 C 1.341154 2.439913 2.841918 0.000000 5 H 1.087717 2.183051 3.390071 2.127878 0.000000 6 H 2.183056 1.087716 2.127872 3.390069 2.450713 7 H 3.443965 2.126844 1.088803 3.930617 4.302071 8 H 2.126845 3.443965 3.930623 1.088804 2.491407 9 C 2.502119 2.918275 2.575711 1.499691 3.500186 10 H 3.219505 3.698943 3.314980 2.130285 4.134727 11 H 3.214205 3.695310 3.315499 2.129048 4.129097 12 C 2.918258 2.502104 1.499686 2.575709 4.004091 13 H 3.691254 3.211733 2.128756 3.312004 4.751691 14 H 3.702928 3.221919 2.130569 3.318455 4.764417 15 C 3.675727 3.674302 4.315010 4.316155 3.666634 16 H 4.722725 4.721268 5.362721 5.363975 4.592773 17 H 3.054530 3.053256 3.967164 3.968109 2.859627 18 O 3.500096 3.956289 4.513306 3.707646 3.567149 19 O 3.957344 3.498422 3.706069 4.514002 4.294536 20 C 3.616442 3.877678 4.006679 3.498169 4.072432 21 H 3.954794 4.457581 4.503116 3.470616 4.449137 22 C 3.878705 3.615015 3.496858 4.007384 4.458852 23 H 4.458176 3.953283 3.469017 4.503326 5.186304 6 7 8 9 10 6 H 0.000000 7 H 2.491396 0.000000 8 H 4.302069 5.019245 0.000000 9 C 4.004105 3.542641 2.192121 0.000000 10 H 4.759646 4.202969 2.504702 1.109972 0.000000 11 H 4.756535 4.206977 2.507585 1.110918 1.768258 12 C 3.500170 2.192126 3.542651 1.543053 2.177331 13 H 4.126952 2.509449 4.203029 2.176191 2.880476 14 H 4.136813 2.502881 4.206934 2.177240 2.273799 15 C 3.662967 4.786661 4.789272 4.991334 4.961068 16 H 4.588975 5.749360 5.752258 6.054546 5.949509 17 H 2.856164 4.479323 4.481412 4.851797 5.053796 18 O 4.291581 5.213015 3.935148 4.379761 4.124747 19 O 3.563362 3.931827 5.215006 4.772782 4.723219 20 C 4.456172 4.662885 3.874256 3.671772 3.204242 21 H 5.184241 5.256994 3.619798 3.510314 2.786204 22 C 4.069330 3.871374 4.664903 3.944054 3.649643 23 H 4.446228 3.616555 5.258356 4.097539 3.786868 11 12 13 14 15 11 H 0.000000 12 C 2.176103 0.000000 13 H 2.269165 1.110958 0.000000 14 H 2.876709 1.109930 1.768246 0.000000 15 C 6.065222 4.993168 6.066445 4.969074 0.000000 16 H 7.129731 6.056422 7.131222 5.957647 1.096775 17 H 5.862419 4.853145 5.862121 5.060845 1.098400 18 O 5.408166 4.775176 5.879434 4.732065 1.458442 19 O 5.877595 4.381473 5.410585 4.132177 1.458446 20 C 4.727386 3.946838 5.043588 3.658893 2.288850 21 H 4.444070 4.100706 5.135380 3.796026 3.259547 22 C 5.040069 3.674091 4.731361 3.212730 2.288851 23 H 5.131257 3.512262 4.449111 2.793349 3.259555 16 17 18 19 20 16 H 0.000000 17 H 1.869224 0.000000 18 O 2.082406 2.083540 0.000000 19 O 2.082402 2.083550 2.333734 0.000000 20 C 3.014487 2.972098 1.403443 2.260442 0.000000 21 H 3.922992 3.870952 2.064892 3.321117 1.067325 22 C 3.014495 2.972092 2.260445 1.403441 1.345464 23 H 3.923038 3.870919 3.321121 2.064903 2.244991 21 22 23 21 H 0.000000 22 C 2.244995 0.000000 23 H 2.899230 1.067327 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388531 0.7713141 0.7488606 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20492 0.20647 0.21213 0.21676 0.21720 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.01107 0.34784 0.00270 -0.07691 0.40377 2 1PX 0.00226 -0.07026 0.00040 -0.00212 0.00957 3 1PY 0.00208 0.04419 -0.00192 -0.01379 0.07109 4 1PZ -0.00342 -0.09683 -0.00130 -0.00299 0.01223 5 2 C 1S 0.01108 0.34784 -0.00276 -0.07706 0.40371 6 1PX 0.00226 -0.07043 -0.00040 -0.00207 0.00946 7 1PY -0.00207 -0.04416 -0.00192 0.01369 -0.07114 8 1PZ -0.00343 -0.09673 0.00131 -0.00296 0.01231 9 3 C 1S 0.00802 0.36478 -0.00434 -0.01911 0.07194 10 1PX 0.00264 0.00136 -0.00133 -0.01911 0.13456 11 1PY -0.00304 -0.11731 -0.00001 0.00815 -0.03223 12 1PZ -0.00023 0.00298 0.00042 -0.03180 0.18307 13 4 C 1S 0.00802 0.36478 0.00429 -0.01883 0.07204 14 1PX 0.00263 0.00157 0.00132 -0.01910 0.13437 15 1PY 0.00304 0.11731 -0.00002 -0.00813 0.03217 16 1PZ -0.00024 0.00287 -0.00043 -0.03183 0.18323 17 5 H 1S 0.00527 0.10446 0.00168 -0.03543 0.17668 18 6 H 1S 0.00529 0.10446 -0.00171 -0.03551 0.17665 19 7 H 1S 0.00271 0.11666 -0.00227 -0.00420 0.01539 20 8 H 1S 0.00271 0.11666 0.00225 -0.00408 0.01544 21 9 C 1S 0.00659 0.37397 0.00218 0.05277 -0.38711 22 1PX 0.00232 0.04796 0.00091 -0.00347 0.04718 23 1PY 0.00091 0.05367 -0.00134 0.00906 -0.07169 24 1PZ 0.00071 0.06488 0.00015 -0.01470 0.06325 25 10 H 1S 0.00407 0.14411 0.00197 0.03247 -0.18343 26 11 H 1S 0.00199 0.14326 0.00079 0.02355 -0.18367 27 12 C 1S 0.00658 0.37396 -0.00220 0.05254 -0.38717 28 1PX 0.00232 0.04824 -0.00092 -0.00352 0.04702 29 1PY -0.00092 -0.05370 -0.00134 -0.00917 0.07163 30 1PZ 0.00071 0.06466 -0.00017 -0.01472 0.06338 31 13 H 1S 0.00199 0.14333 -0.00080 0.02341 -0.18353 32 14 H 1S 0.00403 0.14402 -0.00196 0.03228 -0.18363 33 15 C 1S 0.32723 -0.00994 0.00001 -0.41512 -0.06455 34 1PX -0.11574 0.00001 0.00003 -0.01898 -0.00775 35 1PY -0.00001 -0.00001 -0.24488 0.00000 -0.00002 36 1PZ -0.15866 0.00868 -0.00001 -0.02050 0.00563 37 16 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03226 38 17 H 1S 0.10179 0.00388 0.00000 -0.18798 -0.01637 39 18 O 1S 0.47986 -0.01979 0.62720 -0.14666 -0.03501 40 1PX -0.04679 -0.00367 -0.04448 -0.15839 -0.02930 41 1PY 0.21683 -0.00590 0.09023 -0.05709 -0.00858 42 1PZ -0.05243 0.00033 -0.05108 -0.21036 -0.03305 43 19 O 1S 0.47987 -0.01986 -0.62719 -0.14664 -0.03507 44 1PX -0.04674 -0.00367 0.04446 -0.15840 -0.02933 45 1PY -0.21684 0.00590 0.09023 0.05706 0.00859 46 1PZ -0.05245 0.00034 0.05109 -0.21035 -0.03306 47 20 C 1S 0.30206 0.00783 0.15623 0.46107 0.07843 48 1PX 0.11219 -0.01233 0.09018 -0.03910 -0.00651 49 1PY 0.07658 0.00203 -0.11881 0.12812 0.02539 50 1PZ 0.14332 -0.00382 0.11455 -0.05393 -0.00838 51 21 H 1S 0.06511 0.00897 0.06387 0.19030 0.02877 52 22 C 1S 0.30206 0.00780 -0.15622 0.46105 0.07847 53 1PX 0.11221 -0.01233 -0.09015 -0.03905 -0.00653 54 1PY -0.07655 -0.00206 -0.11883 -0.12814 -0.02536 55 1PZ 0.14332 -0.00383 -0.11456 -0.05393 -0.00839 56 23 H 1S 0.06510 0.00894 -0.06387 0.19028 0.02882 6 7 8 9 10 O O O O O Eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 1 1 C 1S -0.26340 -0.00838 0.05088 0.28164 -0.21205 2 1PX 0.06417 0.01025 -0.00255 0.00131 -0.13953 3 1PY 0.17955 0.00215 -0.03248 -0.17859 -0.24009 4 1PZ 0.08823 0.00485 -0.00044 0.00134 -0.19114 5 2 C 1S 0.26345 -0.00826 -0.05099 -0.28164 -0.21203 6 1PX -0.06408 0.01027 0.00243 -0.00175 -0.13931 7 1PY 0.17957 -0.00208 -0.03241 -0.17859 0.24016 8 1PZ -0.08824 0.00484 0.00040 -0.00108 -0.19121 9 3 C 1S 0.46848 -0.01449 -0.01568 -0.03388 0.36167 10 1PX 0.01534 0.00013 -0.02611 -0.18654 -0.01125 11 1PY -0.00241 0.00154 0.00277 0.01451 0.14443 12 1PZ 0.02193 -0.00548 -0.04366 -0.25365 -0.01590 13 4 C 1S -0.46847 -0.01455 0.01580 0.03388 0.36167 14 1PX -0.01545 0.00007 0.02599 0.18592 -0.01143 15 1PY -0.00239 -0.00154 0.00272 0.01443 -0.14443 16 1PZ -0.02182 -0.00557 0.04369 0.25412 -0.01584 17 5 H 1S -0.11284 0.00229 0.03058 0.17394 -0.15868 18 6 H 1S 0.11286 0.00239 -0.03065 -0.17394 -0.15867 19 7 H 1S 0.21452 -0.00577 -0.00428 -0.00300 0.25140 20 8 H 1S -0.21452 -0.00580 0.00437 0.00299 0.25140 21 9 C 1S -0.23707 0.00265 -0.05153 -0.35241 -0.14035 22 1PX -0.04976 -0.00011 0.00112 0.02102 0.11398 23 1PY 0.14267 0.00205 0.02806 0.19319 -0.16559 24 1PZ -0.06718 -0.00824 0.00961 0.02943 0.15548 25 10 H 1S -0.10922 0.00717 -0.03655 -0.20334 -0.08983 26 11 H 1S -0.10849 0.00065 -0.02824 -0.20242 -0.08885 27 12 C 1S 0.23702 0.00252 0.05157 0.35241 -0.14036 28 1PX 0.04980 -0.00013 -0.00125 -0.02167 0.11411 29 1PY 0.14266 -0.00210 0.02807 0.19320 0.16552 30 1PZ 0.06722 -0.00820 -0.00946 -0.02888 0.15545 31 13 H 1S 0.10842 0.00058 0.02826 0.20239 -0.08872 32 14 H 1S 0.10925 0.00704 0.03646 0.20338 -0.08997 33 15 C 1S -0.00017 0.48699 0.00002 0.00006 0.01463 34 1PX -0.00002 0.07392 0.00005 0.00003 0.01317 35 1PY -0.00580 0.00001 -0.29338 0.04964 0.00006 36 1PZ 0.00000 0.10403 -0.00002 -0.00004 -0.01250 37 16 H 1S -0.00008 0.25439 0.00001 0.00005 0.01472 38 17 H 1S -0.00006 0.25276 0.00000 -0.00002 -0.01193 39 18 O 1S 0.00943 -0.36202 0.13709 -0.02258 -0.00645 40 1PX 0.00439 0.09274 0.23856 -0.04216 0.00987 41 1PY 0.00205 0.17295 0.06401 -0.01062 0.00888 42 1PZ 0.00237 0.13025 0.31317 -0.05251 0.00170 43 19 O 1S -0.00952 -0.36201 -0.13714 0.02239 -0.00642 44 1PX -0.00452 0.09280 -0.23858 0.04222 0.00996 45 1PY 0.00210 -0.17294 0.06393 -0.01076 -0.00890 46 1PZ -0.00253 0.13025 -0.31317 0.05244 0.00182 47 20 C 1S -0.00617 0.20705 -0.35287 0.05658 0.00133 48 1PX 0.00458 -0.10099 0.00767 0.00127 0.00064 49 1PY 0.00507 0.21834 0.25882 -0.04119 0.00591 50 1PZ 0.00105 -0.12491 0.01222 0.00059 -0.00284 51 21 H 1S -0.00834 0.07407 -0.27249 0.03986 -0.00098 52 22 C 1S 0.00648 0.20704 0.35291 -0.05641 0.00122 53 1PX -0.00458 -0.10092 -0.00774 -0.00115 0.00062 54 1PY 0.00499 -0.21837 0.25876 -0.04140 -0.00599 55 1PZ -0.00107 -0.12492 -0.01219 -0.00065 -0.00285 56 23 H 1S 0.00845 0.07406 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0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.48983 47 20 C 1S 0.00000 1.11921 48 1PX 0.00000 0.00000 0.98865 49 1PY 0.00000 0.00000 0.00000 0.97839 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.93528 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 H 1S 0.81485 52 22 C 1S 0.00000 1.11921 53 1PX 0.00000 0.00000 0.98863 54 1PY 0.00000 0.00000 0.00000 0.97836 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.93524 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.81484 Gross orbital populations: 1 1 1 C 1S 1.10235 2 1PX 1.03215 3 1PY 0.99131 4 1PZ 1.03724 5 2 C 1S 1.10235 6 1PX 1.03228 7 1PY 0.99128 8 1PZ 1.03713 9 3 C 1S 1.11203 10 1PX 0.98492 11 1PY 1.05146 12 1PZ 0.97915 13 4 C 1S 1.11203 14 1PX 0.98490 15 1PY 1.05145 16 1PZ 0.97917 17 5 H 1S 0.85998 18 6 H 1S 0.85998 19 7 H 1S 0.86607 20 8 H 1S 0.86607 21 9 C 1S 1.08208 22 1PX 1.10483 23 1PY 0.99709 24 1PZ 1.07086 25 10 H 1S 0.86662 26 11 H 1S 0.86167 27 12 C 1S 1.08208 28 1PX 1.10457 29 1PY 0.99710 30 1PZ 1.07115 31 13 H 1S 0.86158 32 14 H 1S 0.86666 33 15 C 1S 1.12958 34 1PX 1.02293 35 1PY 0.69040 36 1PZ 0.95409 37 16 H 1S 0.86991 38 17 H 1S 0.86752 39 18 O 1S 1.85888 40 1PX 1.65946 41 1PY 1.38850 42 1PZ 1.48980 43 19 O 1S 1.85888 44 1PX 1.65943 45 1PY 1.38851 46 1PZ 1.48983 47 20 C 1S 1.11921 48 1PX 0.98865 49 1PY 0.97839 50 1PZ 0.93528 51 21 H 1S 0.81485 52 22 C 1S 1.11921 53 1PX 0.98863 54 1PY 0.97836 55 1PZ 0.93524 56 23 H 1S 0.81484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163051 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163044 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127556 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859978 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859980 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866066 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866071 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254857 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866624 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861668 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254898 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861584 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866660 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.797009 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.869915 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867523 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.396640 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.396653 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.021523 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.814854 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.021441 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.814843 Mulliken charges: 1 1 C -0.163051 2 C -0.163044 3 C -0.127562 4 C -0.127556 5 H 0.140022 6 H 0.140020 7 H 0.133934 8 H 0.133929 9 C -0.254857 10 H 0.133376 11 H 0.138332 12 C -0.254898 13 H 0.138416 14 H 0.133340 15 C 0.202991 16 H 0.130085 17 H 0.132477 18 O -0.396640 19 O -0.396653 20 C -0.021523 21 H 0.185146 22 C -0.021441 23 H 0.185157 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023029 2 C -0.023023 3 C 0.006372 4 C 0.006373 9 C 0.016851 12 C 0.016858 15 C 0.465553 18 O -0.396640 19 O -0.396653 20 C 0.163623 22 C 0.163716 APT charges: 1 1 C -0.163051 2 C -0.163044 3 C -0.127562 4 C -0.127556 5 H 0.140022 6 H 0.140020 7 H 0.133934 8 H 0.133929 9 C -0.254857 10 H 0.133376 11 H 0.138332 12 C -0.254898 13 H 0.138416 14 H 0.133340 15 C 0.202991 16 H 0.130085 17 H 0.132477 18 O -0.396640 19 O -0.396653 20 C -0.021523 21 H 0.185146 22 C -0.021441 23 H 0.185157 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023029 2 C -0.023023 3 C 0.006372 4 C 0.006373 9 C 0.016851 12 C 0.016858 15 C 0.465553 18 O -0.396640 19 O -0.396653 20 C 0.163623 22 C 0.163716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= 0.0003 Z= -0.8205 Tot= 1.1978 N-N= 3.607282438093D+02 E-N=-6.454695893895D+02 KE=-3.713610933074D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008460 2 O -1.071745 -1.115337 3 O -1.066924 -0.858716 4 O -0.975834 -0.928204 5 O -0.953993 -0.994817 6 O -0.948974 -0.985811 7 O -0.881860 -0.795644 8 O -0.810620 -0.722672 9 O -0.798770 -0.821168 10 O -0.760231 -0.786401 11 O -0.656946 -0.597408 12 O -0.633785 -0.622467 13 O -0.627013 -0.593540 14 O -0.588651 -0.651767 15 O -0.578641 -0.479449 16 O -0.574407 -0.507425 17 O -0.573372 -0.582865 18 O -0.534259 -0.496546 19 O -0.510704 -0.533132 20 O -0.503300 -0.436536 21 O -0.490193 -0.324363 22 O -0.485268 -0.506573 23 O -0.462857 -0.441756 24 O -0.462756 -0.483677 25 O -0.457232 -0.317056 26 O -0.428376 -0.446913 27 O -0.417008 -0.443574 28 O -0.412677 -0.450065 29 O -0.321350 -0.379976 30 O -0.316963 -0.255735 31 V 0.022880 -0.301518 32 V 0.032189 -0.251490 33 V 0.054580 -0.180186 34 V 0.076582 -0.141256 35 V 0.082435 -0.261576 36 V 0.104518 -0.126046 37 V 0.145732 -0.211860 38 V 0.152717 -0.222087 39 V 0.157019 -0.099338 40 V 0.169962 -0.200893 41 V 0.170992 -0.218040 42 V 0.179717 -0.268847 43 V 0.182635 -0.196444 44 V 0.187451 -0.243367 45 V 0.194275 -0.268778 46 V 0.204925 -0.217731 47 V 0.206470 -0.247366 48 V 0.212130 -0.215998 49 V 0.216757 -0.259279 50 V 0.217200 -0.243767 51 V 0.221946 -0.265444 52 V 0.228780 -0.257969 53 V 0.232440 -0.255522 54 V 0.236016 -0.236383 55 V 0.242284 -0.194118 56 V 0.242383 -0.226676 Total kinetic energy from orbitals=-3.713610933074D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.451 0.002 77.951 24.594 -0.003 53.048 This type of calculation cannot be archived. YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 4 minutes 29.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 14:51:17 2017.