Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13896. 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 26-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.74902 -1.16433 -0.24432 C 2.40389 -0.00033 0.32814 H 2.23723 -0.00059 1.41328 H 3.44954 -0.00046 -0.00404 O 1.74952 1.16412 -0.24382 C 0.62227 0.69992 -0.95533 H 0.2956 1.4145 -1.68645 C 0.62223 -0.69942 -0.95586 H 0.29495 -1.41385 -1.68679 C -0.60036 -0.70408 1.45246 C -0.60009 0.70387 1.4525 C -0.99022 1.35668 0.29098 C -0.99075 -1.35673 0.29098 H -0.13904 -1.24964 2.27037 H -0.13844 1.24924 2.27035 H -0.83614 2.43018 0.18936 H -0.83663 -2.43015 0.189 C -2.08104 -0.77112 -0.57433 H -2.01831 -1.15667 -1.60872 H -3.05469 -1.13676 -0.18283 C -2.0809 0.77146 -0.57415 H -3.05438 1.13721 -0.18236 H -2.01829 1.15719 -1.60849 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 = 100 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 8 0 1.749023 -1.164332 -0.244315 2 6 0 2.403889 -0.000325 0.328143 3 1 0 2.237233 -0.000593 1.413282 4 1 0 3.449538 -0.000458 -0.004040 5 8 0 1.749518 1.164119 -0.243824 6 6 0 0.622272 0.699920 -0.955325 7 1 0 0.295602 1.414501 -1.686454 8 6 0 0.622232 -0.699420 -0.955857 9 1 0 0.294946 -1.413850 -1.686790 10 6 0 -0.600359 -0.704079 1.452457 11 6 0 -0.600088 0.703873 1.452501 12 6 0 -0.990218 1.356676 0.290979 13 6 0 -0.990747 -1.356730 0.290983 14 1 0 -0.139037 -1.249639 2.270372 15 1 0 -0.138435 1.249236 2.270349 16 1 0 -0.836140 2.430181 0.189361 17 1 0 -0.836625 -2.430151 0.188996 18 6 0 -2.081037 -0.771120 -0.574325 19 1 0 -2.018306 -1.156669 -1.608723 20 1 0 -3.054685 -1.136763 -0.182833 21 6 0 -2.080903 0.771458 -0.574150 22 1 0 -3.054379 1.137205 -0.182360 23 1 0 -2.018287 1.157194 -1.608489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.453090 0.000000 3 H 2.083330 1.097862 0.000000 4 H 2.074629 1.097145 1.865070 0.000000 5 O 2.328451 1.453024 2.083368 2.074561 0.000000 6 C 2.291405 2.304733 2.951121 3.064132 1.411523 7 H 3.292807 3.241174 3.921834 3.844469 2.063430 8 C 1.411415 2.304711 2.951170 3.064011 2.291406 9 H 2.063331 3.241242 3.921762 3.844577 3.293001 10 C 2.934359 3.284031 2.923757 4.360978 3.448109 11 C 3.447854 3.283893 2.923731 4.360856 2.934279 12 C 3.761045 3.655516 3.676708 4.651912 2.798079 13 C 2.798196 3.655786 3.676754 4.652165 3.761615 14 H 3.145743 3.435042 2.818045 4.428462 3.964095 15 H 3.963754 3.434673 2.817878 4.428107 3.145263 16 H 4.448783 4.052704 4.105151 4.930765 2.911390 17 H 2.911294 4.052696 4.104903 4.930706 4.449072 18 C 3.864309 4.639303 4.815781 5.613057 4.304362 19 H 4.006799 4.964312 5.345899 5.814564 4.630929 20 H 4.804181 5.598984 5.642948 6.605155 5.327114 21 C 4.303999 4.639304 4.815833 5.613079 3.864637 22 H 5.326686 5.598864 5.642855 6.605075 4.804366 23 H 4.630667 4.964477 5.346122 5.814768 4.007332 6 7 8 9 10 6 C 0.000000 7 H 1.073261 0.000000 8 C 1.399340 2.260337 0.000000 9 H 2.260577 2.828351 1.073215 0.000000 10 C 3.043592 3.891515 2.700875 3.340691 0.000000 11 C 2.700334 3.340702 3.043597 3.891142 1.407952 12 C 2.141197 2.359432 2.895190 3.638548 2.397443 13 C 2.895673 3.639323 2.142048 2.359630 1.388300 14 H 3.845191 4.789888 3.360182 3.984274 1.086020 15 H 3.359374 3.983967 3.845033 4.789446 2.167432 16 H 2.535956 2.414773 3.637688 4.424463 3.387416 17 H 3.638021 4.424997 2.536608 2.414931 2.152087 18 C 3.101129 3.414994 2.731002 2.701106 2.510926 19 H 3.293403 3.459932 2.758215 2.328813 3.403856 20 H 4.182124 4.471493 3.782665 3.682213 2.980789 21 C 2.730855 2.701574 3.100987 3.414410 2.911418 22 H 3.782388 3.682603 4.181980 4.470925 3.476373 23 H 2.758310 2.329457 3.293218 3.459400 3.852823 11 12 13 14 15 11 C 0.000000 12 C 1.388339 0.000000 13 C 2.397462 2.713406 0.000000 14 H 2.167416 3.381624 2.157512 0.000000 15 H 1.086011 2.157541 3.381625 2.498875 0.000000 16 H 2.152065 1.089256 3.791428 4.284581 2.492375 17 H 3.387403 3.791312 1.089214 2.492461 4.284552 18 C 2.911501 2.542863 1.510109 3.477448 3.993459 19 H 3.852798 3.314021 2.169052 4.311342 4.936547 20 H 3.476680 3.271660 2.129020 3.812081 4.496177 21 C 2.510915 1.510140 2.542849 3.993367 3.477446 22 H 2.980619 2.129079 3.271443 4.495791 3.811963 23 H 3.403887 2.169031 3.314158 4.936597 4.311345 16 17 18 19 20 16 H 0.000000 17 H 4.860332 0.000000 18 C 3.518709 2.209888 0.000000 19 H 4.182836 2.499984 1.105695 0.000000 20 H 4.217056 2.594398 1.111284 1.762850 0.000000 21 C 2.209920 3.518653 1.542578 2.189049 2.177771 22 H 2.594330 4.216914 2.177782 2.893064 2.273968 23 H 2.500046 4.182860 2.189024 2.313863 2.892897 21 22 23 21 C 0.000000 22 H 1.111272 0.000000 23 H 1.105699 1.762876 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9534303 1.0815141 0.9943400 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1474054067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615377429517E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-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=2.40D-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=8.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-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 -- -1.16557 -1.08679 -1.05740 -0.96429 -0.95368 Alpha occ. eigenvalues -- -0.94495 -0.86780 -0.80106 -0.78773 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63425 -0.62157 -0.60248 -0.58368 Alpha occ. eigenvalues -- -0.56779 -0.55260 -0.52882 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49386 -0.48622 -0.46381 -0.46172 -0.44393 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30848 -0.29895 Alpha virt. eigenvalues -- 0.01634 0.01786 0.06115 0.08347 0.08936 Alpha virt. eigenvalues -- 0.11346 0.14395 0.14880 0.16244 0.16811 Alpha virt. eigenvalues -- 0.17373 0.18490 0.18557 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19975 0.20750 0.20836 0.21216 0.21797 Alpha virt. eigenvalues -- 0.21913 0.22707 0.23003 0.23602 0.23953 Alpha virt. eigenvalues -- 0.24106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.425873 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.786564 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.873683 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871886 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.425942 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993795 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.825384 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.993849 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.825348 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174407 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.174580 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096492 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.096703 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856694 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856674 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867949 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867933 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264538 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870735 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857831 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.264586 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857822 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870729 Mulliken charges: 1 1 O -0.425873 2 C 0.213436 3 H 0.126317 4 H 0.128114 5 O -0.425942 6 C 0.006205 7 H 0.174616 8 C 0.006151 9 H 0.174652 10 C -0.174407 11 C -0.174580 12 C -0.096492 13 C -0.096703 14 H 0.143306 15 H 0.143326 16 H 0.132051 17 H 0.132067 18 C -0.264538 19 H 0.129265 20 H 0.142169 21 C -0.264586 22 H 0.142178 23 H 0.129271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.425873 2 C 0.467867 5 O -0.425942 6 C 0.180821 8 C 0.180803 10 C -0.031101 11 C -0.031254 12 C 0.035559 13 C 0.035363 18 C 0.006895 21 C 0.006862 APT charges: 1 1 O -0.425873 2 C 0.213436 3 H 0.126317 4 H 0.128114 5 O -0.425942 6 C 0.006205 7 H 0.174616 8 C 0.006151 9 H 0.174652 10 C -0.174407 11 C -0.174580 12 C -0.096492 13 C -0.096703 14 H 0.143306 15 H 0.143326 16 H 0.132051 17 H 0.132067 18 C -0.264538 19 H 0.129265 20 H 0.142169 21 C -0.264586 22 H 0.142178 23 H 0.129271 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.425873 2 C 0.467867 5 O -0.425942 6 C 0.180821 8 C 0.180803 10 C -0.031101 11 C -0.031254 12 C 0.035559 13 C 0.035363 18 C 0.006895 21 C 0.006862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1545 Y= 0.0000 Z= -0.8196 Tot= 1.4159 N-N= 3.821474054067D+02 E-N=-6.880869837222D+02 KE=-3.752912489384D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.162 0.001 83.064 -0.895 0.013 68.593 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000028589 0.000000275 0.000018699 2 6 0.000002172 -0.000011867 0.000005927 3 1 0.000003289 0.000001492 0.000000555 4 1 -0.000000647 -0.000000810 -0.000003291 5 8 -0.000018450 0.000006170 0.000013587 6 6 -0.000052819 0.000175428 0.000001825 7 1 -0.000007852 0.000016963 -0.000001624 8 6 -0.000062601 -0.000182614 0.000065936 9 1 -0.000011985 -0.000004455 -0.000019138 10 6 0.000014856 0.000139459 0.000125294 11 6 0.000012599 -0.000150540 0.000122092 12 6 0.000048186 0.000022329 -0.000146701 13 6 0.000046181 -0.000001537 -0.000163204 14 1 0.000010103 0.000003817 -0.000002875 15 1 0.000002297 -0.000004169 0.000001854 16 1 0.000004705 -0.000007258 -0.000017264 17 1 0.000000820 -0.000004979 -0.000007609 18 6 -0.000017054 0.000006353 0.000007091 19 1 -0.000000838 -0.000002683 0.000001414 20 1 -0.000001819 0.000004955 0.000000816 21 6 0.000005706 -0.000005900 -0.000008354 22 1 -0.000000153 -0.000003827 0.000003298 23 1 -0.000005286 0.000003397 0.000001671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182614 RMS 0.000054565 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 8 0 1.711105 -1.163920 -0.249088 2 6 0 2.365185 -0.000322 0.323585 3 1 0 2.199220 -0.000593 1.408853 4 1 0 3.410847 -0.000455 -0.008755 5 8 0 1.711599 1.163710 -0.248596 6 6 0 0.571691 0.706961 -0.947962 7 1 0 0.272422 1.407695 -1.706329 8 6 0 0.571664 -0.706458 -0.948501 9 1 0 0.271759 -1.407055 -1.706665 10 6 0 -0.636827 -0.698449 1.451465 11 6 0 -0.636557 0.698245 1.451511 12 6 0 -1.015661 1.352755 0.274159 13 6 0 -1.016206 -1.352810 0.274174 14 1 0 -0.187550 -1.252191 2.270621 15 1 0 -0.186951 1.251795 2.270602 16 1 0 -0.872472 2.429116 0.185239 17 1 0 -0.872945 -2.429081 0.184865 18 6 0 -2.119612 -0.771230 -0.578416 19 1 0 -2.059981 -1.156262 -1.613508 20 1 0 -3.090976 -1.137616 -0.183775 21 6 0 -2.119475 0.771570 -0.578241 22 1 0 -3.090662 1.138063 -0.183296 23 1 0 -2.059963 1.156790 -1.613273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.452493 0.000000 3 H 2.083352 1.097886 0.000000 4 H 2.073773 1.097205 1.864847 0.000000 5 O 2.327630 1.452424 2.083390 2.073704 0.000000 6 C 2.299323 2.309481 2.950265 3.073004 1.413196 7 H 3.287333 3.237703 3.924307 3.835930 2.062946 8 C 1.413073 2.309448 2.950306 3.072869 2.299314 9 H 2.062853 3.237784 3.924245 3.836053 3.287543 10 C 2.936210 3.282007 2.920955 4.359255 3.445714 11 C 3.445462 3.281869 2.920928 4.359132 2.936129 12 C 3.747358 3.641893 3.668043 4.637369 2.783336 13 C 2.783470 3.642179 3.668099 4.637641 3.747943 14 H 3.156203 3.445952 2.829454 4.439692 3.973637 15 H 3.973303 3.445588 2.829293 4.439341 3.155726 16 H 4.446731 4.050152 4.103171 4.928212 2.909792 17 H 2.909685 4.050136 4.102914 4.928143 4.447011 18 C 3.864848 4.639106 4.816163 5.612894 4.304758 19 H 4.010335 4.966952 5.348928 5.817309 4.633580 20 H 4.802598 5.596477 5.640520 6.602839 5.325883 21 C 4.304394 4.639104 4.816213 5.612914 3.865173 22 H 5.325451 5.596349 5.640420 6.602751 4.802774 23 H 4.633320 4.967118 5.349152 5.817513 4.010869 6 7 8 9 10 6 C 0.000000 7 H 1.075039 0.000000 8 C 1.413419 2.265720 0.000000 9 H 2.265978 2.814750 1.074985 0.000000 10 C 3.031987 3.903106 2.687072 3.361761 0.000000 11 C 2.686523 3.361772 3.032003 3.902742 1.396694 12 C 2.104832 2.363157 2.873127 3.632859 2.395205 13 C 2.873620 3.633640 2.105716 2.363370 1.399332 14 H 3.843696 4.806526 3.352160 4.006713 1.086046 15 H 3.351348 4.006408 3.843550 4.806095 2.162597 16 H 2.517055 2.435593 3.633554 4.427728 3.382384 17 H 3.633873 4.428242 2.517707 2.435728 2.157572 18 C 3.092688 3.426620 2.717374 2.719535 2.514829 19 H 3.292453 3.467361 2.751383 2.347037 3.410134 20 H 4.171520 4.484331 3.766383 3.701321 2.981564 21 C 2.717212 2.720001 3.092554 3.426039 2.911857 22 H 3.766085 3.701711 4.171382 4.483766 3.473691 23 H 2.751470 2.347687 3.292275 3.466836 3.854848 11 12 13 14 15 11 C 0.000000 12 C 1.399379 0.000000 13 C 2.395220 2.705565 0.000000 14 H 2.162579 3.384874 2.163930 0.000000 15 H 1.086036 2.163963 3.384871 2.503986 0.000000 16 H 2.157548 1.089478 3.785701 4.286019 2.490936 17 H 3.382372 3.785582 1.089431 2.491027 4.285993 18 C 2.911943 2.541044 1.510844 3.475802 3.993083 19 H 3.854824 3.308936 2.165973 4.312963 4.938956 20 H 3.474006 3.273926 2.135579 3.803560 4.490725 21 C 2.514819 1.510883 2.541025 3.992989 3.475798 22 H 2.981387 2.135647 3.273698 4.490332 3.803431 23 H 3.410168 2.165957 3.309075 4.939003 4.312967 16 17 18 19 20 16 H 0.000000 17 H 4.858197 0.000000 18 C 3.518627 2.210260 0.000000 19 H 4.183372 2.502652 1.105993 0.000000 20 H 4.216576 2.592959 1.110644 1.762792 0.000000 21 C 2.210289 3.518571 1.542800 2.189030 2.178167 22 H 2.592876 4.216436 2.178178 2.893396 2.275680 23 H 2.502717 4.183394 2.189006 2.313052 2.893226 21 22 23 21 C 0.000000 22 H 1.110632 0.000000 23 H 1.105996 1.762818 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9575578 1.0844984 0.9968413 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3058164715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.071450 0.000002 -0.007979 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.739132421654E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.68D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.58D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.57D-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 8 0.000052993 0.000486750 -0.000675381 2 6 -0.000658436 -0.000010762 -0.000314033 3 1 -0.000004509 0.000001407 -0.000016890 4 1 -0.000063732 -0.000000687 -0.000048697 5 8 0.000003953 -0.000479688 -0.000678868 6 6 -0.010772211 0.007478516 0.009134491 7 1 0.001147717 -0.000714084 -0.000910956 8 6 -0.010773542 -0.007484926 0.009193278 9 1 0.001143602 0.000725637 -0.000929188 10 6 0.001383465 0.005236994 0.003467948 11 6 0.001380413 -0.005248850 0.003465095 12 6 0.010208918 -0.002735607 -0.011467540 13 6 0.010194803 0.002754781 -0.011476418 14 1 -0.000790416 -0.000156999 0.000278067 15 1 -0.000798353 0.000156994 0.000282977 16 1 0.000016302 -0.000083096 0.000048512 17 1 0.000013298 0.000070818 0.000057450 18 6 -0.000712382 -0.000103211 0.000146314 19 1 -0.000227089 0.000027230 -0.000023214 20 1 0.000086052 -0.000045202 0.000178156 21 6 -0.000687474 0.000103975 0.000130823 22 1 0.000088265 0.000046494 0.000180998 23 1 -0.000231637 -0.000026484 -0.000022923 ------------------------------------------------------------------- Cartesian Forces: Max 0.011476418 RMS 0.003976903 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 = 0.000015296 at pt 45 Maximum DWI gradient std dev = 0.024836853 at pt 34 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 0.25781 # 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 8 0 1.711195 -1.163513 -0.249672 2 6 0 2.364389 -0.000329 0.323207 3 1 0 2.199162 -0.000577 1.408620 4 1 0 3.410023 -0.000455 -0.009426 5 8 0 1.711647 1.163304 -0.249178 6 6 0 0.559280 0.715189 -0.937204 7 1 0 0.287759 1.400105 -1.721805 8 6 0 0.559236 -0.714695 -0.937684 9 1 0 0.287101 -1.399329 -1.722270 10 6 0 -0.635291 -0.692542 1.455304 11 6 0 -0.635029 0.692326 1.455350 12 6 0 -1.003723 1.349463 0.261047 13 6 0 -1.004279 -1.349506 0.261053 14 1 0 -0.198451 -1.254873 2.275109 15 1 0 -0.197952 1.254471 2.275147 16 1 0 -0.872576 2.428598 0.186193 17 1 0 -0.873102 -2.428593 0.185895 18 6 0 -2.120500 -0.771353 -0.578227 19 1 0 -2.063139 -1.155775 -1.614023 20 1 0 -3.089999 -1.138286 -0.181442 21 6 0 -2.120339 0.771697 -0.578064 22 1 0 -3.089647 1.138748 -0.180937 23 1 0 -2.063154 1.156311 -1.613794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.451843 0.000000 3 H 2.083378 1.097917 0.000000 4 H 2.072785 1.097267 1.864682 0.000000 5 O 2.326817 1.451805 2.083407 2.072751 0.000000 6 C 2.308491 2.314955 2.950326 3.082151 1.414968 7 H 3.281080 3.233525 3.926186 3.826532 2.062077 8 C 1.414852 2.314895 2.950333 3.082010 2.308456 9 H 2.062086 3.233620 3.926188 3.826660 3.281222 10 C 2.938495 3.280073 2.918067 4.357634 3.443478 11 C 3.443255 3.279943 2.918036 4.357517 2.938388 12 C 3.734524 3.629047 3.660329 4.623483 2.769155 13 C 2.769338 3.629334 3.660403 4.623760 3.735078 14 H 3.166957 3.457159 2.841233 4.451263 3.983476 15 H 3.983240 3.456904 2.841156 4.451022 3.166559 16 H 4.446246 4.049246 4.102534 4.927394 2.910107 17 H 2.910110 4.049280 4.102331 4.927389 4.446565 18 C 3.865699 4.639105 4.816756 5.612887 4.305406 19 H 4.013367 4.968996 5.351454 5.819364 4.635724 20 H 4.801745 5.594637 5.638962 6.601100 5.325195 21 C 4.305059 4.639083 4.816784 5.612884 3.865959 22 H 5.324773 5.594476 5.638816 6.600977 4.801841 23 H 4.635529 4.969198 5.351702 5.819602 4.013894 6 7 8 9 10 6 C 0.000000 7 H 1.076305 0.000000 8 C 1.429885 2.271767 0.000000 9 H 2.271915 2.799434 1.076269 0.000000 10 C 3.022052 3.914743 2.674654 3.383390 0.000000 11 C 2.674175 3.383313 3.022017 3.914411 1.384868 12 C 2.069079 2.366895 2.853165 3.627069 2.394113 13 C 2.853683 3.627872 2.069912 2.367216 1.412086 14 H 3.843730 4.822928 3.344835 4.029351 1.085876 15 H 3.344163 4.028989 3.843596 4.822579 2.157376 16 H 2.499600 2.458582 3.632282 4.431715 3.377641 17 H 3.632690 4.432364 2.500293 2.458973 2.163753 18 C 3.085433 3.438417 2.704331 2.738563 2.519386 19 H 3.291758 3.474314 2.743873 2.365304 3.416738 20 H 4.162185 4.497265 3.750766 3.721168 2.983825 21 C 2.704170 2.738973 3.085257 3.437779 2.912722 22 H 3.750468 3.721485 4.162002 4.496661 3.471998 23 H 2.743998 2.365987 3.291614 3.473724 3.856995 11 12 13 14 15 11 C 0.000000 12 C 1.412135 0.000000 13 C 2.394112 2.698970 0.000000 14 H 2.157357 3.389319 2.171344 0.000000 15 H 1.085868 2.171380 3.389312 2.509344 0.000000 16 H 2.163753 1.089648 3.781140 4.287887 2.489462 17 H 3.377622 3.781061 1.089626 2.489496 4.287863 18 C 2.912803 2.539574 1.511491 3.474133 3.992731 19 H 3.856945 3.303705 2.162089 4.314190 4.941038 20 H 3.472335 3.276772 2.142579 3.795957 4.485984 21 C 2.519369 1.511540 2.539530 3.992648 3.474113 22 H 2.983602 2.142622 3.276511 4.485599 3.795740 23 H 3.416793 2.162112 3.303845 4.941103 4.314218 16 17 18 19 20 16 H 0.000000 17 H 4.857191 0.000000 18 C 3.518713 2.210505 0.000000 19 H 4.184010 2.505186 1.106319 0.000000 20 H 4.216014 2.591228 1.109957 1.762678 0.000000 21 C 2.210503 3.518677 1.543050 2.188979 2.178436 22 H 2.591120 4.215870 2.178433 2.893490 2.277033 23 H 2.505223 4.184094 2.188967 2.312086 2.893306 21 22 23 21 C 0.000000 22 H 1.109952 0.000000 23 H 1.106316 1.762690 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604951 1.0870961 0.9990215 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4183995436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= 0.000037 0.000002 -0.000189 Rot= 1.000000 -0.000001 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112495025090E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=7.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.51D-06 Max=8.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.65D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.63D-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 8 0.000065556 0.000993007 -0.001415824 2 6 -0.001494481 -0.000000119 -0.000692424 3 1 -0.000016542 0.000000487 -0.000032341 4 1 -0.000131524 0.000000555 -0.000099423 5 8 0.000034110 -0.000993163 -0.001410775 6 6 -0.021983111 0.014080808 0.018871429 7 1 0.002291045 -0.001353335 -0.001998112 8 6 -0.021987971 -0.014088958 0.018892146 9 1 0.002293174 0.001357418 -0.001999779 10 6 0.002612797 0.009009171 0.006288546 11 6 0.002605804 -0.009014158 0.006290393 12 6 0.021308596 -0.005942149 -0.022701841 13 6 0.021291797 0.005945276 -0.022698533 14 1 -0.001692253 -0.000394306 0.000635992 15 1 -0.001696183 0.000394286 0.000637925 16 1 0.000000426 -0.000136270 0.000146772 17 1 -0.000000126 0.000136665 0.000147123 18 6 -0.001451785 -0.000195930 0.000267807 19 1 -0.000495107 0.000086676 -0.000079014 20 1 0.000188146 -0.000128647 0.000382241 21 6 -0.001437252 0.000199417 0.000263534 22 1 0.000190373 0.000129641 0.000383325 23 1 -0.000495489 -0.000086373 -0.000079165 ------------------------------------------------------------------- Cartesian Forces: Max 0.022701841 RMS 0.007970490 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 = 0.000013196 at pt 13 Maximum DWI gradient std dev = 0.010863037 at pt 17 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.51558 # 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 8 0 1.711207 -1.163075 -0.250279 2 6 0 2.363493 -0.000329 0.322807 3 1 0 2.199037 -0.000575 1.408394 4 1 0 3.409100 -0.000451 -0.010128 5 8 0 1.711647 1.162866 -0.249783 6 6 0 0.546660 0.723152 -0.926293 7 1 0 0.302926 1.391510 -1.736133 8 6 0 0.546614 -0.722662 -0.926763 9 1 0 0.302279 -1.390719 -1.736613 10 6 0 -0.633813 -0.687525 1.458855 11 6 0 -0.633555 0.687307 1.458902 12 6 0 -0.991403 1.346050 0.248024 13 6 0 -0.991967 -1.346091 0.248033 14 1 0 -0.210162 -1.257809 2.279725 15 1 0 -0.209683 1.257409 2.279774 16 1 0 -0.872604 2.427891 0.187141 17 1 0 -0.873130 -2.427885 0.186841 18 6 0 -2.121305 -0.771455 -0.578070 19 1 0 -2.066584 -1.155147 -1.614595 20 1 0 -3.088627 -1.139248 -0.178723 21 6 0 -2.121137 0.771800 -0.577909 22 1 0 -3.088262 1.139716 -0.178213 23 1 0 -2.066600 1.155686 -1.614368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.451166 0.000000 3 H 2.083406 1.097973 0.000000 4 H 2.071764 1.097333 1.864526 0.000000 5 O 2.325941 1.451132 2.083434 2.071735 0.000000 6 C 2.317545 2.320465 2.950406 3.091362 1.417113 7 H 3.273671 3.228373 3.926982 3.816408 2.060585 8 C 1.416994 2.320397 2.950402 3.091219 2.317503 9 H 2.060605 3.228468 3.926992 3.816535 3.273802 10 C 2.940477 3.278214 2.915388 4.356045 3.441595 11 C 3.441384 3.278086 2.915357 4.355929 2.940363 12 C 3.721306 3.615752 3.652228 4.609137 2.754606 13 C 2.754807 3.616045 3.652309 4.609424 3.721857 14 H 3.178294 3.469076 2.853786 4.463567 3.993924 15 H 3.993711 3.468841 2.853727 4.463346 3.177909 16 H 4.445498 4.048084 4.101693 4.926333 2.910249 17 H 2.910261 4.048116 4.101492 4.926330 4.445808 18 C 3.866389 4.638926 4.817225 5.612699 4.305914 19 H 4.016607 4.971189 5.354160 5.821576 4.637987 20 H 4.800427 5.592342 5.636924 6.598919 5.324229 21 C 4.305571 4.638899 4.817247 5.612688 3.866631 22 H 5.323809 5.592170 5.636765 6.598784 4.800499 23 H 4.637803 4.971392 5.354408 5.821814 4.017125 6 7 8 9 10 6 C 0.000000 7 H 1.077938 0.000000 8 C 1.445814 2.276881 0.000000 9 H 2.277014 2.782229 1.077895 0.000000 10 C 3.012052 3.925279 2.661919 3.403199 0.000000 11 C 2.661456 3.403109 3.012010 3.924958 1.374832 12 C 2.032895 2.369438 2.832877 3.619711 2.393618 13 C 2.833405 3.620514 2.033726 2.369785 1.424105 14 H 3.843896 4.838313 3.337762 4.051078 1.085603 15 H 3.337117 4.050711 3.843767 4.837980 2.153268 16 H 2.481972 2.480916 3.630557 4.434294 3.373439 17 H 3.630964 4.434942 2.482654 2.481325 2.168904 18 C 3.077848 3.449119 2.691052 2.756713 2.523636 19 H 3.291020 3.480633 2.736597 2.383672 3.423097 20 H 4.152434 4.509201 3.734713 3.740120 2.985268 21 C 2.690888 2.757100 3.077663 3.448482 2.913789 22 H 3.734409 3.740411 4.152241 4.508601 3.470319 23 H 2.736724 2.384343 3.290878 3.480044 3.859404 11 12 13 14 15 11 C 0.000000 12 C 1.424157 0.000000 13 C 2.393611 2.692142 0.000000 14 H 2.153251 3.393852 2.178712 0.000000 15 H 1.085594 2.178750 3.393841 2.515218 0.000000 16 H 2.168906 1.090046 3.776361 4.289770 2.487691 17 H 3.373419 3.776284 1.090020 2.487723 4.289746 18 C 2.913871 2.538294 1.512633 3.472176 3.992225 19 H 3.859352 3.298689 2.158852 4.315388 4.943139 20 H 3.470663 3.279812 2.149625 3.787293 4.480680 21 C 2.523616 1.512689 2.538241 3.992144 3.472150 22 H 2.985031 2.149667 3.279539 4.480295 3.787053 23 H 3.423154 2.158886 3.298827 4.943205 4.315417 16 17 18 19 20 16 H 0.000000 17 H 4.855776 0.000000 18 C 3.518610 2.210609 0.000000 19 H 4.184496 2.507861 1.106616 0.000000 20 H 4.215340 2.588948 1.109261 1.762542 0.000000 21 C 2.210605 3.518572 1.543255 2.188794 2.178874 22 H 2.588826 4.215193 2.178868 2.893685 2.278964 23 H 2.507901 4.184579 2.188784 2.310833 2.893498 21 22 23 21 C 0.000000 22 H 1.109257 0.000000 23 H 1.106611 1.762552 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635136 1.0898119 1.0012424 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5444717603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= 0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173910237002E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.89D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.81D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.34D-06 Max=7.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=2.80D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.67D-08 Max=4.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.44D-09 Max=9.67D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000140145 0.001450760 -0.001980318 2 6 -0.002329061 0.000001287 -0.001010753 3 1 -0.000029191 0.000000330 -0.000045000 4 1 -0.000199474 0.000000782 -0.000149357 5 8 -0.000171208 -0.001450802 -0.001974230 6 6 -0.030782817 0.018597567 0.026427467 7 1 0.003040364 -0.001942524 -0.002583308 8 6 -0.030786665 -0.018607488 0.026445269 9 1 0.003042777 0.001943608 -0.002585884 10 6 0.003405947 0.010456899 0.007935613 11 6 0.003399210 -0.010460994 0.007936529 12 6 0.030412723 -0.008606309 -0.031064306 13 6 0.030394635 0.008610319 -0.031060116 14 1 -0.002463326 -0.000606138 0.000907643 15 1 -0.002466137 0.000606642 0.000909299 16 1 0.000033777 -0.000208780 0.000162092 17 1 0.000034664 0.000209010 0.000160865 18 6 -0.001794037 -0.000211379 0.000294728 19 1 -0.000752171 0.000140891 -0.000125095 20 1 0.000339577 -0.000226737 0.000615640 21 6 -0.001779329 0.000215731 0.000291803 22 1 0.000341895 0.000227839 0.000616568 23 1 -0.000752006 -0.000140515 -0.000125149 ------------------------------------------------------------------- Cartesian Forces: Max 0.031064306 RMS 0.011008224 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 = 0.000017645 at pt 28 Maximum DWI gradient std dev = 0.006610814 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.77336 # 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 8 0 1.711112 -1.162607 -0.250899 2 6 0 2.362466 -0.000328 0.322376 3 1 0 2.198873 -0.000573 1.408165 4 1 0 3.408052 -0.000448 -0.010899 5 8 0 1.711543 1.162398 -0.250401 6 6 0 0.533799 0.730663 -0.915192 7 1 0 0.317383 1.382095 -1.748828 8 6 0 0.533750 -0.730178 -0.915655 9 1 0 0.316748 -1.381302 -1.749320 10 6 0 -0.632443 -0.683482 1.461996 11 6 0 -0.632187 0.683262 1.462044 12 6 0 -0.978570 1.342395 0.235158 13 6 0 -0.979141 -1.342434 0.235168 14 1 0 -0.222600 -1.260995 2.284346 15 1 0 -0.222132 1.260598 2.284401 16 1 0 -0.872246 2.426867 0.187731 17 1 0 -0.872766 -2.426859 0.187423 18 6 0 -2.121980 -0.771526 -0.577966 19 1 0 -2.070491 -1.154428 -1.615227 20 1 0 -3.086703 -1.140497 -0.175387 21 6 0 -2.121806 0.771873 -0.577806 22 1 0 -3.086327 1.140970 -0.174872 23 1 0 -2.070505 1.154969 -1.614999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.450448 0.000000 3 H 2.083441 1.098044 0.000000 4 H 2.070705 1.097416 1.864365 0.000000 5 O 2.325004 1.450416 2.083467 2.070680 0.000000 6 C 2.326332 2.325930 2.950452 3.100581 1.419656 7 H 3.265238 3.222320 3.926625 3.805792 2.058454 8 C 1.419533 2.325855 2.950440 3.100435 2.326284 9 H 2.058481 3.222418 3.926642 3.805920 3.265366 10 C 2.942077 3.276418 2.913007 4.354487 3.440035 11 C 3.439833 3.276291 2.912977 4.354371 2.941956 12 C 3.707516 3.601811 3.643577 4.594151 2.739503 13 C 2.739718 3.602109 3.643663 4.594446 3.708063 14 H 3.190045 3.481548 2.867035 4.476468 4.004832 15 H 4.004635 3.481325 2.866986 4.476257 3.189665 16 H 4.444148 4.046328 4.100451 4.924658 2.909778 17 H 2.909791 4.046355 4.100249 4.924653 4.444446 18 C 3.866848 4.638494 4.817557 5.612253 4.306188 19 H 4.020197 4.973668 5.357215 5.824086 4.640497 20 H 4.798460 5.589383 5.634215 6.596106 5.322792 21 C 4.305849 4.638461 4.817574 5.612236 3.867074 22 H 5.322374 5.589201 5.634046 6.595960 4.798512 23 H 4.640318 4.973869 5.357461 5.824321 4.020705 6 7 8 9 10 6 C 0.000000 7 H 1.079884 0.000000 8 C 1.460841 2.280940 0.000000 9 H 2.281069 2.763397 1.079838 0.000000 10 C 3.001824 3.934230 2.648662 3.420595 0.000000 11 C 2.648210 3.420489 3.001778 3.933924 1.366744 12 C 1.996192 2.370079 2.811946 3.610336 2.393556 13 C 2.812480 3.611132 1.997020 2.370449 1.435105 14 H 3.843941 4.852216 3.330741 4.071343 1.085243 15 H 3.330114 4.070968 3.843814 4.851900 2.150384 16 H 2.463840 2.501405 3.627839 4.434864 3.369796 17 H 3.628240 4.435499 2.464507 2.501821 2.172937 18 C 3.069765 3.458250 2.677433 2.773318 2.527433 19 H 3.290280 3.486222 2.729737 2.401742 3.429151 20 H 4.142051 4.519623 3.718070 3.757490 2.985511 21 C 2.677268 2.773681 3.069573 3.457623 2.914971 22 H 3.717760 3.757755 4.141850 4.519034 3.468359 23 H 2.729865 2.402396 3.290138 3.485640 3.862101 11 12 13 14 15 11 C 0.000000 12 C 1.435160 0.000000 13 C 2.393543 2.684829 0.000000 14 H 2.150367 3.398279 2.185890 0.000000 15 H 1.085235 2.185929 3.398264 2.521594 0.000000 16 H 2.172938 1.090704 3.771115 4.291639 2.485731 17 H 3.369776 3.771041 1.090675 2.485767 4.291618 18 C 2.915053 2.537168 1.514333 3.469878 3.991504 19 H 3.862049 3.293986 2.156468 4.316564 4.945289 20 H 3.468707 3.282914 2.156653 3.777286 4.474548 21 C 2.527411 1.514395 2.537106 3.991422 3.469848 22 H 2.985263 2.156696 3.282631 4.474162 3.777030 23 H 3.429207 2.156510 3.294118 4.945354 4.316592 16 17 18 19 20 16 H 0.000000 17 H 4.853726 0.000000 18 C 3.518216 2.210540 0.000000 19 H 4.184749 2.510613 1.106876 0.000000 20 H 4.214470 2.586093 1.108557 1.762391 0.000000 21 C 2.210532 3.518177 1.543400 2.188496 2.179479 22 H 2.585956 4.214323 2.179471 2.894028 2.281468 23 H 2.510655 4.184829 2.188486 2.309397 2.893839 21 22 23 21 C 0.000000 22 H 1.108553 0.000000 23 H 1.106871 1.762401 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668245 1.0927273 1.0035691 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6941415594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000006 0.000000 -0.000112 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.251181238580E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.38D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.61D-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=1.90D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.32D-08 Max=3.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.04D-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 8 -0.000618592 0.001820601 -0.002361693 2 6 -0.003117671 0.000001887 -0.001272067 3 1 -0.000043831 0.000000272 -0.000055172 4 1 -0.000264768 0.000000918 -0.000192236 5 8 -0.000650580 -0.001820276 -0.002355424 6 6 -0.036761210 0.020592795 0.031590450 7 1 0.003345968 -0.002418063 -0.002668335 8 6 -0.036768507 -0.020607086 0.031609202 9 1 0.003349175 0.002418435 -0.002670930 10 6 0.003720457 0.009900442 0.008225276 11 6 0.003714937 -0.009903543 0.008224985 12 6 0.037100820 -0.010735231 -0.036119006 13 6 0.037086341 0.010741137 -0.036118058 14 1 -0.003055388 -0.000771565 0.001065515 15 1 -0.003057461 0.000772331 0.001066805 16 1 0.000142339 -0.000311011 0.000089451 17 1 0.000144024 0.000311306 0.000087466 18 6 -0.001684796 -0.000163305 0.000205477 19 1 -0.000994250 0.000179542 -0.000156193 20 1 0.000536824 -0.000331069 0.000878281 21 6 -0.001669365 0.000168308 0.000203228 22 1 0.000539278 0.000332214 0.000879086 23 1 -0.000993742 -0.000179041 -0.000156109 ------------------------------------------------------------------- Cartesian Forces: Max 0.037100820 RMS 0.012971942 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 = 0.000015416 at pt 45 Maximum DWI gradient std dev = 0.004596552 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 1.03113 # 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 8 0 1.710876 -1.162108 -0.251526 2 6 0 2.361296 -0.000327 0.321913 3 1 0 2.198664 -0.000572 1.407927 4 1 0 3.406865 -0.000444 -0.011743 5 8 0 1.711299 1.161899 -0.251027 6 6 0 0.520745 0.737668 -0.903917 7 1 0 0.330749 1.372015 -1.759644 8 6 0 0.520694 -0.737189 -0.904373 9 1 0 0.330128 -1.371220 -1.760147 10 6 0 -0.631184 -0.680311 1.464699 11 6 0 -0.630929 0.680090 1.464747 12 6 0 -0.965252 1.338498 0.222477 13 6 0 -0.965826 -1.338535 0.222486 14 1 0 -0.235719 -1.264397 2.288877 15 1 0 -0.235258 1.264003 2.288938 16 1 0 -0.871361 2.425491 0.187828 17 1 0 -0.871873 -2.425482 0.187512 18 6 0 -2.122481 -0.771567 -0.577918 19 1 0 -2.074907 -1.153671 -1.615890 20 1 0 -3.084139 -1.142020 -0.171325 21 6 0 -2.122301 0.771916 -0.577759 22 1 0 -3.083753 1.142498 -0.170808 23 1 0 -2.074919 1.154214 -1.615661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.449694 0.000000 3 H 2.083480 1.098124 0.000000 4 H 2.069623 1.097516 1.864192 0.000000 5 O 2.324007 1.449665 2.083505 2.069600 0.000000 6 C 2.334775 2.331292 2.950429 3.109738 1.422552 7 H 3.255909 3.215481 3.925125 3.794903 2.055721 8 C 1.422427 2.331214 2.950410 3.109593 2.334724 9 H 2.055755 3.215581 3.925149 3.795031 3.256036 10 C 2.943264 3.274641 2.910894 4.352923 3.438703 11 C 3.438508 3.274515 2.910864 4.352807 2.943136 12 C 3.693151 3.587236 3.634386 4.578540 2.723842 13 C 2.724068 3.587537 3.634475 4.578840 3.693694 14 H 3.202084 3.494468 2.880894 4.489861 4.016081 15 H 4.015895 3.494254 2.880852 4.489657 3.201707 16 H 4.442055 4.043841 4.098717 4.922216 2.908503 17 H 2.908515 4.043862 4.098512 4.922206 4.442341 18 C 3.866998 4.637754 4.817708 5.611493 4.306160 19 H 4.024141 4.976463 5.360645 5.826925 4.643282 20 H 4.795728 5.585652 5.630715 6.592557 5.320773 21 C 4.305824 4.637716 4.817720 5.611470 3.867212 22 H 5.320357 5.585462 5.630537 6.592401 4.795762 23 H 4.643108 4.976661 5.360888 5.827156 4.024640 6 7 8 9 10 6 C 0.000000 7 H 1.082018 0.000000 8 C 1.474857 2.283923 0.000000 9 H 2.284048 2.743235 1.081971 0.000000 10 C 2.991312 3.941287 2.634874 3.435274 0.000000 11 C 2.634433 3.435153 2.991261 3.940995 1.360401 12 C 1.959068 2.368448 2.790394 3.598802 2.393806 13 C 2.790931 3.599586 1.959890 2.368839 1.445108 14 H 3.843753 4.864368 3.323696 4.089766 1.084813 15 H 3.323084 4.089382 3.843626 4.864067 2.148600 16 H 2.445120 2.519430 3.623985 4.433193 3.366614 17 H 3.624379 4.433813 2.445769 2.519850 2.175951 18 C 3.061162 3.465509 2.663480 2.787927 2.530727 19 H 3.289602 3.490979 2.723391 2.419160 3.434885 20 H 4.130994 4.528200 3.700820 3.772812 2.984417 21 C 2.663315 2.788266 3.060964 3.464893 2.916167 22 H 3.700507 3.773050 4.130785 4.527623 3.465922 23 H 2.723520 2.419795 3.289459 3.490408 3.865032 11 12 13 14 15 11 C 0.000000 12 C 1.445166 0.000000 13 C 2.393787 2.677032 0.000000 14 H 2.148584 3.402542 2.192835 0.000000 15 H 1.084804 2.192875 3.402522 2.528401 0.000000 16 H 2.175949 1.091591 3.765371 4.293451 2.483615 17 H 3.366595 3.765300 1.091561 2.483656 4.293433 18 C 2.916250 2.536175 1.516558 3.467170 3.990491 19 H 3.864980 3.289655 2.154962 4.317647 4.947437 20 H 3.466274 3.285990 2.163552 3.765776 4.467434 21 C 2.530702 1.516626 2.536105 3.990409 3.467136 22 H 2.984159 2.163594 3.285699 4.467046 3.765506 23 H 3.434940 2.155011 3.289782 4.947500 4.317673 16 17 18 19 20 16 H 0.000000 17 H 4.850973 0.000000 18 C 3.517506 2.210280 0.000000 19 H 4.184773 2.513374 1.107091 0.000000 20 H 4.213374 2.582665 1.107854 1.762229 0.000000 21 C 2.210268 3.517466 1.543483 2.188115 2.180246 22 H 2.582513 4.213228 2.180236 2.894551 2.284519 23 H 2.513418 4.184850 2.188105 2.307885 2.894361 21 22 23 21 C 0.000000 22 H 1.107850 0.000000 23 H 1.107085 1.762239 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705066 1.0958719 1.0060276 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8719264435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338158624401E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=8.18D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=2.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.81D-07 Max=9.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.28D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.39D-09 Max=3.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001309663 0.002107240 -0.002594346 2 6 -0.003841165 0.000002207 -0.001480197 3 1 -0.000060456 0.000000261 -0.000063471 4 1 -0.000325336 0.000001005 -0.000227931 5 8 -0.001342667 -0.002106611 -0.002588312 6 6 -0.040443992 0.020804052 0.034867441 7 1 0.003305183 -0.002756372 -0.002426641 8 6 -0.040457350 -0.020823562 0.034889858 9 1 0.003309081 0.002756448 -0.002429070 10 6 0.003712645 0.008395156 0.007616503 11 6 0.003708583 -0.008397244 0.007615311 12 6 0.041739186 -0.012360845 -0.038706492 13 6 0.041731970 0.012369606 -0.038711353 14 1 -0.003492295 -0.000890828 0.001127425 15 1 -0.003493746 0.000891779 0.001128428 16 1 0.000305423 -0.000424773 -0.000044051 17 1 0.000307567 0.000425134 -0.000046453 18 6 -0.001230847 -0.000083795 0.000056385 19 1 -0.001213338 0.000197679 -0.000171098 20 1 0.000758028 -0.000427509 0.001151844 21 6 -0.001214864 0.000089358 0.000054632 22 1 0.000760545 0.000428639 0.001152462 23 1 -0.001212493 -0.000197025 -0.000170873 ------------------------------------------------------------------- Cartesian Forces: Max 0.041739186 RMS 0.014128778 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 = 0.000011391 at pt 45 Maximum DWI gradient std dev = 0.003364259 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 1.28890 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.710471 -1.161579 -0.252159 2 6 0 2.359975 -0.000327 0.321417 3 1 0 2.198401 -0.000571 1.407675 4 1 0 3.405528 -0.000440 -0.012661 5 8 0 1.710886 1.161370 -0.251659 6 6 0 0.507564 0.744148 -0.892491 7 1 0 0.342732 1.361439 -1.768492 8 6 0 0.507507 -0.743676 -0.892939 9 1 0 0.342126 -1.360645 -1.769004 10 6 0 -0.630033 -0.677870 1.466962 11 6 0 -0.629780 0.677649 1.467009 12 6 0 -0.951496 1.334382 0.209996 13 6 0 -0.952071 -1.334415 0.210002 14 1 0 -0.249495 -1.267976 2.293236 15 1 0 -0.249038 1.267586 2.293300 16 1 0 -0.869847 2.423760 0.187352 17 1 0 -0.870350 -2.423749 0.187026 18 6 0 -2.122768 -0.771579 -0.577923 19 1 0 -2.079846 -1.152928 -1.616545 20 1 0 -3.080874 -1.143792 -0.166467 21 6 0 -2.122584 0.771930 -0.577765 22 1 0 -3.080479 1.144274 -0.165948 23 1 0 -2.079854 1.153474 -1.616316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.448914 0.000000 3 H 2.083522 1.098208 0.000000 4 H 2.068532 1.097629 1.864004 0.000000 5 O 2.322949 1.448887 2.083547 2.068511 0.000000 6 C 2.342820 2.336502 2.950304 3.118767 1.425735 7 H 3.245858 3.208020 3.922577 3.783963 2.052475 8 C 1.425609 2.336421 2.950279 3.118624 2.342768 9 H 2.052514 3.208121 3.922607 3.784089 3.245982 10 C 2.944029 3.272840 2.909001 4.351316 3.437493 11 C 3.437305 3.272715 2.908970 4.351199 2.943895 12 C 3.678244 3.572073 3.624691 4.562345 2.707644 13 C 2.707876 3.572374 3.624781 4.562646 3.678779 14 H 3.214316 3.507754 2.895294 4.503666 4.027568 15 H 4.027391 3.507545 2.895257 4.503466 3.213938 16 H 4.439129 4.040534 4.096427 4.918901 2.906293 17 H 2.906302 4.040549 4.096219 4.918886 4.439403 18 C 3.866774 4.636661 4.817630 5.610369 4.305769 19 H 4.028415 4.979578 5.364442 5.830095 4.646347 20 H 4.792144 5.581073 5.626332 6.588195 5.318081 21 C 4.305436 4.636619 4.817638 5.610340 3.866975 22 H 5.317667 5.580875 5.626147 6.588031 4.792161 23 H 4.646176 4.979773 5.364681 5.830321 4.028903 6 7 8 9 10 6 C 0.000000 7 H 1.084249 0.000000 8 C 1.487825 2.285881 0.000000 9 H 2.286001 2.722084 1.084201 0.000000 10 C 2.980483 3.946291 2.620584 3.447137 0.000000 11 C 2.620155 3.447001 2.980426 3.946013 1.355519 12 C 1.921642 2.364355 2.768299 3.585117 2.394255 13 C 2.768836 3.585886 1.922452 2.364762 1.454204 14 H 3.843259 4.874648 3.316573 4.106142 1.084327 15 H 3.315976 4.105747 3.843131 4.874360 2.147741 16 H 2.425782 2.534601 3.618948 4.429213 3.363780 17 H 3.619334 4.429815 2.426409 2.535023 2.178091 18 C 3.052054 3.470722 2.649219 2.800246 2.533495 19 H 3.289050 3.494855 2.717626 2.435640 3.440299 20 H 4.119261 4.534726 3.682979 3.785773 2.981911 21 C 2.649057 2.800559 3.051848 3.470118 2.917282 22 H 3.682664 3.785984 4.119043 4.534162 3.462844 23 H 2.717757 2.436253 3.288904 3.494294 3.868126 11 12 13 14 15 11 C 0.000000 12 C 1.454263 0.000000 13 C 2.394231 2.668797 0.000000 14 H 2.147725 3.406606 2.199521 0.000000 15 H 1.084319 2.199561 3.406582 2.535562 0.000000 16 H 2.178086 1.092668 3.759143 4.295171 2.481362 17 H 3.363762 3.759076 1.092636 2.481410 4.295157 18 C 2.917366 2.535304 1.519257 3.463975 3.989108 19 H 3.868076 3.285747 2.154319 4.318543 4.949509 20 H 3.463200 3.288969 2.170223 3.752635 4.459203 21 C 2.533466 1.519330 2.535225 3.989025 3.463937 22 H 2.981646 2.170263 3.288671 4.458812 3.752354 23 H 3.440351 2.154375 3.285867 4.949569 4.318565 16 17 18 19 20 16 H 0.000000 17 H 4.847508 0.000000 18 C 3.516482 2.209833 0.000000 19 H 4.184596 2.516095 1.107251 0.000000 20 H 4.212036 2.578693 1.107161 1.762063 0.000000 21 C 2.209818 3.516440 1.543509 2.187686 2.181164 22 H 2.578526 4.211893 2.181152 2.895278 2.288066 23 H 2.516140 4.184670 2.187676 2.306402 2.895087 21 22 23 21 C 0.000000 22 H 1.107157 0.000000 23 H 1.107244 1.762073 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746032 1.0992630 1.0086357 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0806478882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000063 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430470192197E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=6.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.03D-08 Max=8.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-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 8 -0.002144094 0.002323043 -0.002714418 2 6 -0.004489981 0.000002384 -0.001638783 3 1 -0.000079068 0.000000282 -0.000070189 4 1 -0.000380806 0.000001049 -0.000257589 5 8 -0.002177776 -0.002322227 -0.002708844 6 6 -0.042358334 0.019958540 0.036722191 7 1 0.003029660 -0.002961677 -0.002015231 8 6 -0.042379302 -0.019983787 0.036749978 9 1 0.003033958 0.002961564 -0.002017220 10 6 0.003522930 0.006695370 0.006544113 11 6 0.003520189 -0.006696476 0.006542567 12 6 0.044710424 -0.013494888 -0.039619966 13 6 0.044713202 0.013507324 -0.039632469 14 1 -0.003807334 -0.000969453 0.001117674 15 1 -0.003808244 0.000970523 0.001118474 16 1 0.000497349 -0.000531646 -0.000208016 17 1 0.000499759 0.000532123 -0.000210655 18 6 -0.000543798 0.000003858 -0.000099867 19 1 -0.001401843 0.000194823 -0.000169424 20 1 0.000984475 -0.000506794 0.001418801 21 6 -0.000527680 0.000002219 -0.000101209 22 1 0.000986950 0.000507853 0.001419144 23 1 -0.001400636 -0.000194005 -0.000169061 ------------------------------------------------------------------- Cartesian Forces: Max 0.044713202 RMS 0.014713727 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 = 0.000008336 at pt 45 Maximum DWI gradient std dev = 0.002536509 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 1.54667 # 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 8 0 1.709870 -1.161020 -0.252795 2 6 0 2.358495 -0.000326 0.320891 3 1 0 2.198071 -0.000570 1.407407 4 1 0 3.404027 -0.000436 -0.013658 5 8 0 1.710277 1.160812 -0.252293 6 6 0 0.494321 0.750113 -0.880941 7 1 0 0.353141 1.350533 -1.775417 8 6 0 0.494257 -0.749650 -0.881380 9 1 0 0.352551 -1.349740 -1.775936 10 6 0 -0.628986 -0.676007 1.468799 11 6 0 -0.628733 0.675786 1.468846 12 6 0 -0.937362 1.330083 0.197720 13 6 0 -0.937934 -1.330112 0.197720 14 1 0 -0.263927 -1.271697 2.297357 15 1 0 -0.263473 1.271311 2.297424 16 1 0 -0.867640 2.421696 0.186266 17 1 0 -0.868134 -2.421683 0.185930 18 6 0 -2.122811 -0.771564 -0.577974 19 1 0 -2.085303 -1.152249 -1.617155 20 1 0 -3.076864 -1.145776 -0.160768 21 6 0 -2.122621 0.771917 -0.577816 22 1 0 -3.076460 1.146262 -0.160248 23 1 0 -2.085306 1.152798 -1.616924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.448116 0.000000 3 H 2.083568 1.098295 0.000000 4 H 2.067441 1.097753 1.863802 0.000000 5 O 2.321832 1.448091 2.083592 2.067422 0.000000 6 C 2.350438 2.341517 2.950055 3.127602 1.429132 7 H 3.235273 3.200121 3.919135 3.773171 2.048834 8 C 1.429007 2.341437 2.950025 3.127463 2.350387 9 H 2.048875 3.200221 3.919168 3.773295 3.235394 10 C 2.944380 3.270976 2.907273 4.349629 3.436308 11 C 3.436127 3.270850 2.907242 4.349512 2.944238 12 C 3.662840 3.556379 3.614543 4.545616 2.690940 13 C 2.691175 3.556676 3.614631 4.545916 3.663364 14 H 3.226670 3.521349 2.910191 4.517830 4.039219 15 H 4.039051 3.521144 2.910156 4.517632 3.226291 16 H 4.435334 4.036368 4.093549 4.914656 2.903071 17 H 2.903077 4.036375 4.093337 4.914635 4.435596 18 C 3.866117 4.635177 4.817281 5.608835 4.304963 19 H 4.032976 4.983000 5.368579 5.833578 4.649680 20 H 4.787643 5.575588 5.620997 6.582963 5.314644 21 C 4.304634 4.635131 4.817284 5.608801 3.866305 22 H 5.314233 5.575383 5.620805 6.582790 4.787644 23 H 4.649512 4.983190 5.368813 5.833797 4.033451 6 7 8 9 10 6 C 0.000000 7 H 1.086518 0.000000 8 C 1.499763 2.286916 0.000000 9 H 2.287028 2.700273 1.086471 0.000000 10 C 2.969330 3.949225 2.605847 3.456246 0.000000 11 C 2.605432 3.456096 2.969265 3.948959 1.351793 12 C 1.884036 2.357771 2.745774 3.569403 2.394815 13 C 2.746308 3.570154 1.884825 2.358189 1.462513 14 H 3.842426 4.883068 3.309342 4.120419 1.083800 15 H 3.308762 4.120015 3.842295 4.882791 2.147619 16 H 2.405839 2.546743 3.612764 4.422989 3.361193 17 H 3.613142 4.423574 2.406440 2.547165 2.179525 18 C 3.042478 3.473831 2.634688 2.810127 2.535730 19 H 3.288686 3.497852 2.712486 2.450989 3.445400 20 H 4.106874 4.539117 3.664574 3.796215 2.977966 21 C 2.634530 2.810417 3.042263 3.473240 2.918230 22 H 3.664262 3.796401 4.106645 4.538566 3.458987 23 H 2.712619 2.451579 3.288537 3.497302 3.871316 11 12 13 14 15 11 C 0.000000 12 C 1.462572 0.000000 13 C 2.394784 2.660195 0.000000 14 H 2.147605 3.410462 2.205941 0.000000 15 H 1.083793 2.205978 3.410433 2.543008 0.000000 16 H 2.179516 1.093898 3.752484 4.296781 2.478990 17 H 3.361175 3.752423 1.093864 2.479044 4.296769 18 C 2.918315 2.534543 1.522370 3.460219 3.987279 19 H 3.871267 3.282302 2.154498 4.319154 4.951428 20 H 3.459346 3.291787 2.176583 3.737761 4.449741 21 C 2.535698 1.522446 2.534455 3.987195 3.460178 22 H 2.977694 2.176619 3.291483 4.449348 3.737471 23 H 3.445449 2.154561 3.282413 4.951484 4.319171 16 17 18 19 20 16 H 0.000000 17 H 4.843379 0.000000 18 C 3.515171 2.209221 0.000000 19 H 4.184270 2.518746 1.107350 0.000000 20 H 4.210459 2.574223 1.106487 1.761901 0.000000 21 C 2.209202 3.515128 1.543480 2.187243 2.182213 22 H 2.574041 4.210318 2.182200 2.896225 2.292039 23 H 2.518791 4.184340 2.187233 2.305046 2.896035 21 22 23 21 C 0.000000 22 H 1.106483 0.000000 23 H 1.107343 1.761912 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791236 1.1029086 1.0114045 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3215870649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524998953679E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.55D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.45D-08 Max=5.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.91D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003061340 0.002476174 -0.002748577 2 6 -0.005060860 0.000002463 -0.001752327 3 1 -0.000099589 0.000000322 -0.000075620 4 1 -0.000431212 0.000001058 -0.000282339 5 8 -0.003095209 -0.002475343 -0.002743615 6 6 -0.042861722 0.018519671 0.037448694 7 1 0.002611740 -0.003050183 -0.001542049 8 6 -0.042891215 -0.018550930 0.037482949 9 1 0.002616091 0.003049841 -0.001543328 10 6 0.003234664 0.005153653 0.005280572 11 6 0.003232915 -0.005153830 0.005279293 12 6 0.046275876 -0.014148336 -0.039350832 13 6 0.046290700 0.014165155 -0.039372322 14 1 -0.004025688 -0.001013362 0.001056172 15 1 -0.004026122 0.001014495 0.001056861 16 1 0.000697561 -0.000619211 -0.000378330 17 1 0.000700132 0.000619867 -0.000381115 18 6 0.000288536 0.000086386 -0.000231008 19 1 -0.001554762 0.000173300 -0.000151881 20 1 0.001203062 -0.000564186 0.001666099 21 6 0.000304234 -0.000079816 -0.000231977 22 1 0.001205364 0.000565126 0.001666073 23 1 -0.001553154 -0.000172316 -0.000151394 ------------------------------------------------------------------- Cartesian Forces: Max 0.046290700 RMS 0.014866651 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 = 0.000006523 at pt 45 Maximum DWI gradient std dev = 0.002012926 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.80445 # 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 8 0 1.709050 -1.160432 -0.253431 2 6 0 2.356847 -0.000325 0.320335 3 1 0 2.197662 -0.000569 1.407121 4 1 0 3.402347 -0.000432 -0.014741 5 8 0 1.709449 1.160223 -0.252928 6 6 0 0.481082 0.755588 -0.869298 7 1 0 0.361882 1.339430 -1.780554 8 6 0 0.481006 -0.755135 -0.869724 9 1 0 0.361307 -1.338639 -1.781076 10 6 0 -0.628036 -0.674587 1.470237 11 6 0 -0.627784 0.674366 1.470283 12 6 0 -0.922907 1.325643 0.185650 13 6 0 -0.923472 -1.325667 0.185642 14 1 0 -0.279043 -1.275535 2.301191 15 1 0 -0.278589 1.275153 2.301260 16 1 0 -0.864698 2.419343 0.184566 17 1 0 -0.865182 -2.419327 0.184219 18 6 0 -2.122581 -0.771525 -0.578059 19 1 0 -2.091268 -1.151677 -1.617679 20 1 0 -3.072072 -1.147935 -0.154191 21 6 0 -2.122387 0.771880 -0.577901 22 1 0 -3.071660 1.148424 -0.153672 23 1 0 -2.091264 1.152230 -1.617446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.447306 0.000000 3 H 2.083616 1.098382 0.000000 4 H 2.066356 1.097883 1.863588 0.000000 5 O 2.320655 1.447283 2.083639 2.066340 0.000000 6 C 2.357611 2.346301 2.949662 3.136180 1.432664 7 H 3.224325 3.191953 3.914965 3.762679 2.044918 8 C 1.432541 2.346222 2.949627 3.136049 2.357564 9 H 2.044961 3.192051 3.915001 3.762799 3.224443 10 C 2.944324 3.269011 2.905659 4.347831 3.435064 11 C 3.434889 3.268885 2.905627 4.347713 2.944176 12 C 3.646993 3.540214 3.603995 4.528405 2.673763 13 C 2.673997 3.540503 3.604077 4.528699 3.647501 14 H 3.239113 3.535232 2.925571 4.532335 4.050993 15 H 4.050831 3.535029 2.925538 4.532138 3.238732 16 H 4.430667 4.031325 4.090069 4.909452 2.898796 17 H 2.898797 4.031324 4.089853 4.909424 4.430915 18 C 3.864974 4.633264 4.816618 5.606848 4.303698 19 H 4.037780 4.986706 5.373024 5.837344 4.653265 20 H 4.782168 5.569142 5.614645 6.576801 5.310394 21 C 4.303372 4.633213 4.816618 5.606808 3.865150 22 H 5.309986 5.568931 5.614447 6.576621 4.782154 23 H 4.653098 4.986889 5.373251 5.837555 4.038241 6 7 8 9 10 6 C 0.000000 7 H 1.088791 0.000000 8 C 1.510724 2.287138 0.000000 9 H 2.287241 2.678068 1.088745 0.000000 10 C 2.957865 3.950170 2.590730 3.462773 0.000000 11 C 2.590331 3.462612 2.957790 3.949914 1.348954 12 C 1.846364 2.348793 2.722944 3.551847 2.395420 13 C 2.723471 3.552576 1.847124 2.349214 1.470159 14 H 3.841256 4.889730 3.301999 4.132667 1.083245 15 H 3.301437 4.132256 3.841120 4.889463 2.148069 16 H 2.385337 2.555857 3.605519 4.414665 3.358775 17 H 3.605886 4.415232 2.385908 2.556276 2.180412 18 C 3.032483 3.474863 2.619925 2.817547 2.537435 19 H 3.288574 3.500012 2.708003 2.465112 3.450201 20 H 4.093859 4.541374 3.645634 3.804105 2.972564 21 C 2.619776 2.817814 3.032259 3.474285 2.918941 22 H 3.645328 3.804265 4.093618 4.540836 3.454236 23 H 2.708138 2.465678 3.288420 3.499472 3.874543 11 12 13 14 15 11 C 0.000000 12 C 1.470218 0.000000 13 C 2.395384 2.651310 0.000000 14 H 2.148056 3.414118 2.212092 0.000000 15 H 1.083239 2.212126 3.414085 2.550688 0.000000 16 H 2.180399 1.095248 3.745471 4.298281 2.476508 17 H 3.358758 3.745416 1.095214 2.476569 4.298272 18 C 2.919028 2.533887 1.525836 3.455828 3.984931 19 H 3.874497 3.279357 2.155455 4.319380 4.953120 20 H 3.454597 3.294389 2.182557 3.721048 4.438935 21 C 2.537401 1.525915 2.533791 3.984846 3.455784 22 H 2.972287 2.182587 3.294081 4.438541 3.720752 23 H 3.450245 2.155524 3.279457 4.953171 4.319393 16 17 18 19 20 16 H 0.000000 17 H 4.838671 0.000000 18 C 3.513617 2.208478 0.000000 19 H 4.183868 2.521321 1.107387 0.000000 20 H 4.208650 2.569303 1.105840 1.761757 0.000000 21 C 2.208455 3.513572 1.543404 2.186819 2.183374 22 H 2.569109 4.208511 2.183360 2.897404 2.296360 23 H 2.521366 4.183933 2.186810 2.303908 2.897216 21 22 23 21 C 0.000000 22 H 1.105837 0.000000 23 H 1.107379 1.761768 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840541 1.1068131 1.0143412 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5950932293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.619322860093E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.93D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.53D-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 8 -0.004008772 0.002569867 -0.002714503 2 6 -0.005552550 0.000002457 -0.001825224 3 1 -0.000121804 0.000000376 -0.000079965 4 1 -0.000476478 0.000001034 -0.000302903 5 8 -0.004042265 -0.002569230 -0.002710284 6 6 -0.042165299 0.016743001 0.037203527 7 1 0.002122008 -0.003041008 -0.001075724 8 6 -0.042203741 -0.016780315 0.037244904 9 1 0.002126075 0.003040317 -0.001076085 10 6 0.002889589 0.003880354 0.003978542 11 6 0.002888400 -0.003879648 0.003978177 12 6 0.046585376 -0.014328063 -0.038158616 13 6 0.046613687 0.014349823 -0.038189987 14 1 -0.004163052 -0.001027606 0.000958141 15 1 -0.004163072 0.001028741 0.000958818 16 1 0.000890364 -0.000679466 -0.000537576 17 1 0.000893052 0.000680376 -0.000540463 18 6 0.001199342 0.000156856 -0.000319358 19 1 -0.001668785 0.000136526 -0.000119899 20 1 0.001404348 -0.000597609 0.001884118 21 6 0.001213987 -0.000149781 -0.000319959 22 1 0.001406335 0.000598382 0.001883623 23 1 -0.001666743 -0.000135383 -0.000119303 ------------------------------------------------------------------- Cartesian Forces: Max 0.046613687 RMS 0.014658648 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= -0.0010366093 Current lowest Hessian eigenvalue = 0.0005784244 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005576 at pt 67 Maximum DWI gradient std dev = 0.001682863 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 2.06224 # 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 8 0 1.707984 -1.159813 -0.254068 2 6 0 2.355014 -0.000324 0.319748 3 1 0 2.197155 -0.000567 1.406814 4 1 0 3.400465 -0.000428 -0.015922 5 8 0 1.708375 1.159605 -0.253564 6 6 0 0.467907 0.760600 -0.857589 7 1 0 0.368938 1.328215 -1.784090 8 6 0 0.467818 -0.760160 -0.858002 9 1 0 0.368378 -1.327427 -1.784613 10 6 0 -0.627180 -0.673500 1.471298 11 6 0 -0.626928 0.673279 1.471345 12 6 0 -0.908180 1.321110 0.173789 13 6 0 -0.908734 -1.321126 0.173770 14 1 0 -0.294915 -1.279477 2.304705 15 1 0 -0.294461 1.279099 2.304776 16 1 0 -0.860987 2.416755 0.182261 17 1 0 -0.861460 -2.416735 0.181903 18 6 0 -2.122049 -0.771465 -0.578167 19 1 0 -2.097736 -1.151256 -1.618075 20 1 0 -3.066450 -1.150230 -0.146689 21 6 0 -2.121851 0.771822 -0.578008 22 1 0 -3.066031 1.150721 -0.146173 23 1 0 -2.097723 1.151813 -1.617839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.446488 0.000000 3 H 2.083667 1.098468 0.000000 4 H 2.065280 1.098017 1.863366 0.000000 5 O 2.319419 1.446467 2.083690 2.065265 0.000000 6 C 2.364322 2.350809 2.949101 3.144434 1.436250 7 H 3.213144 3.183654 3.910231 3.752581 2.040841 8 C 1.436130 2.350735 2.949064 3.144314 2.364281 9 H 2.040884 3.183750 3.910267 3.752699 3.213259 10 C 2.943872 3.266912 2.904112 4.345891 3.433692 11 C 3.433524 3.266786 2.904079 4.345772 2.943716 12 C 3.630751 3.523624 3.593088 4.510750 2.656139 13 C 2.656365 3.523901 3.593162 4.511033 3.631239 14 H 3.251652 3.549423 2.941467 4.547208 4.062884 15 H 4.062728 3.549222 2.941433 4.547010 3.251267 16 H 4.425136 4.025399 4.085976 4.903266 2.893439 17 H 2.893435 4.025388 4.085755 4.903231 4.425369 18 C 3.863290 4.630875 4.815595 5.604353 4.301924 19 H 4.042783 4.990670 5.377744 5.841362 4.657086 20 H 4.775650 5.561665 5.607195 6.569637 5.305253 21 C 4.301602 4.630820 4.815591 5.604309 3.863453 22 H 5.304850 5.561450 5.606992 6.569451 4.775622 23 H 4.656919 4.990845 5.377963 5.841564 4.043228 6 7 8 9 10 6 C 0.000000 7 H 1.091048 0.000000 8 C 1.520760 2.286640 0.000000 9 H 2.286731 2.655642 1.091003 0.000000 10 C 2.946112 3.949261 2.575300 3.466946 0.000000 11 C 2.574922 3.466777 2.946026 3.949014 1.346778 12 C 1.808736 2.337599 2.699935 3.532660 2.396030 13 C 2.700449 3.533365 1.809456 2.338015 1.477251 14 H 3.839780 4.894793 3.294566 4.143039 1.082670 15 H 3.294025 4.142625 3.839637 4.894532 2.148960 16 H 2.364338 2.562064 3.597312 4.404410 3.356479 17 H 3.597668 4.404958 2.364873 2.562475 2.180893 18 C 3.022114 3.473891 2.604966 2.822558 2.538609 19 H 3.288777 3.501402 2.704207 2.478001 3.454709 20 H 4.080236 4.541548 3.626178 3.809492 2.965669 21 C 2.604829 2.822806 3.021878 3.473324 2.919358 22 H 3.625883 3.809631 4.079982 4.541021 3.448477 23 H 2.704345 2.478543 3.288616 3.500871 3.877762 11 12 13 14 15 11 C 0.000000 12 C 1.477308 0.000000 13 C 2.395989 2.642236 0.000000 14 H 2.148948 3.417594 2.217970 0.000000 15 H 1.082664 2.218000 3.417556 2.558576 0.000000 16 H 2.180878 1.096693 3.738195 4.299690 2.473920 17 H 3.356463 3.738146 1.096658 2.473988 4.299682 18 C 2.919446 2.533335 1.529598 3.450717 3.981991 19 H 3.877720 3.276952 2.157149 4.319121 4.954512 20 H 3.448838 3.296720 2.188067 3.702357 4.426652 21 C 2.538573 1.529678 2.533230 3.981904 3.450671 22 H 2.965390 2.188089 3.296411 4.426257 3.702059 23 H 3.454749 2.157222 3.277039 4.954558 4.319129 16 17 18 19 20 16 H 0.000000 17 H 4.833489 0.000000 18 C 3.511876 2.207647 0.000000 19 H 4.183475 2.523834 1.107358 0.000000 20 H 4.206621 2.563979 1.105228 1.761642 0.000000 21 C 2.207621 3.511829 1.543287 2.186446 2.184625 22 H 2.563773 4.206484 2.184610 2.898825 2.300951 23 H 2.523878 4.183533 2.186437 2.303069 2.898641 21 22 23 21 C 0.000000 22 H 1.105226 0.000000 23 H 1.107350 1.761654 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893674 1.1109828 1.0174539 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9011977109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.711346961508E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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=2.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004937876 0.002603433 -0.002623035 2 6 -0.005962412 0.000002345 -0.001860623 3 1 -0.000145445 0.000000443 -0.000083335 4 1 -0.000516198 0.000000978 -0.000319486 5 8 -0.004970446 -0.002603234 -0.002619697 6 6 -0.040376184 0.014756442 0.036048107 7 1 0.001613040 -0.002951995 -0.000658195 8 6 -0.040423484 -0.014799574 0.036096789 9 1 0.001616554 0.002950818 -0.000657521 10 6 0.002504874 0.002874359 0.002722774 11 6 0.002503773 -0.002872816 0.002723941 12 6 0.045704554 -0.014031428 -0.036159711 13 6 0.045747070 0.014058472 -0.036201282 14 1 -0.004227520 -0.001015797 0.000835292 15 1 -0.004227186 0.001016876 0.000836071 16 1 0.001063435 -0.000706996 -0.000673370 17 1 0.001066231 0.000708216 -0.000676348 18 6 0.002136027 0.000211442 -0.000354606 19 1 -0.001741270 0.000088102 -0.000075209 20 1 0.001580393 -0.000606127 0.002064916 21 6 0.002148936 -0.000203830 -0.000354801 22 1 0.001581906 0.000606688 0.002063863 23 1 -0.001738772 -0.000086818 -0.000074537 ------------------------------------------------------------------- Cartesian Forces: Max 0.045747070 RMS 0.014118664 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 = 0.000005269 at pt 29 Maximum DWI gradient std dev = 0.001485466 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 2.32002 # 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 8 0 1.706640 -1.159165 -0.254706 2 6 0 2.352970 -0.000324 0.319127 3 1 0 2.196526 -0.000565 1.406481 4 1 0 3.398345 -0.000425 -0.017217 5 8 0 1.707023 1.158957 -0.254202 6 6 0 0.454859 0.765169 -0.845849 7 1 0 0.374345 1.316920 -1.786244 8 6 0 0.454754 -0.764744 -0.846244 9 1 0 0.373797 -1.316139 -1.786762 10 6 0 -0.626417 -0.672659 1.472005 11 6 0 -0.626165 0.672439 1.472052 12 6 0 -0.893222 1.316535 0.162146 13 6 0 -0.893760 -1.316541 0.162111 14 1 0 -0.311673 -1.283522 2.307877 15 1 0 -0.311217 1.283148 2.307952 16 1 0 -0.856463 2.413993 0.179367 17 1 0 -0.856925 -2.413967 0.178997 18 6 0 -2.121180 -0.771386 -0.578281 19 1 0 -2.104721 -1.151025 -1.618296 20 1 0 -3.059926 -1.152622 -0.138185 21 6 0 -2.120977 0.771746 -0.578122 22 1 0 -3.059502 1.153115 -0.137675 23 1 0 -2.104697 1.151588 -1.618058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.445663 0.000000 3 H 2.083719 1.098550 0.000000 4 H 2.064206 1.098152 1.863139 0.000000 5 O 2.318122 1.445643 2.083740 2.064194 0.000000 6 C 2.370541 2.354988 2.948346 3.152281 1.439801 7 H 3.201814 3.175323 3.905074 3.742918 2.036697 8 C 1.439689 2.354921 2.948306 3.152174 2.370509 9 H 2.036739 3.175415 3.905109 3.743032 3.201926 10 C 2.943022 3.264645 2.902587 4.343777 3.432135 11 C 3.431974 3.264520 2.902555 4.343657 2.942860 12 C 3.614158 3.506640 3.581853 4.492673 2.638077 13 C 2.638292 3.506898 3.581915 4.492938 3.614620 14 H 3.264335 3.563993 2.957965 4.562525 4.074934 15 H 4.074783 3.563792 2.957930 4.562327 3.263947 16 H 4.418753 4.018571 4.081255 4.896065 2.886964 17 H 2.886952 4.018549 4.081028 4.896020 4.418968 18 C 3.860994 4.627947 4.814149 5.601280 4.299580 19 H 4.047952 4.994870 5.382710 5.845603 4.661133 20 H 4.767994 5.553050 5.598528 6.561361 5.299118 21 C 4.299264 4.627888 4.814141 5.601231 3.861145 22 H 5.298721 5.552832 5.598324 6.561171 4.767953 23 H 4.660965 4.995035 5.382919 5.845793 4.048378 6 7 8 9 10 6 C 0.000000 7 H 1.093277 0.000000 8 C 1.529913 2.285473 0.000000 9 H 2.285548 2.633059 1.093236 0.000000 10 C 2.934102 3.946661 2.559626 3.469014 0.000000 11 C 2.559273 3.468842 2.934003 3.946420 1.345098 12 C 1.771265 2.324424 2.676865 3.512057 2.396625 13 C 2.677363 3.512732 1.771933 2.324824 1.483873 14 H 3.838058 4.898443 3.287099 4.151746 1.082081 15 H 3.286584 4.151334 3.837906 4.898185 2.150195 16 H 2.342916 2.565557 3.588250 4.392390 3.354289 17 H 3.588592 4.392917 2.343408 2.565953 2.181091 18 C 3.011407 3.471000 2.589842 2.825259 2.539239 19 H 3.289366 3.502103 2.701146 2.489718 3.458927 20 H 4.066008 4.539708 3.606212 3.812478 2.957202 21 C 2.589721 2.825491 3.011159 3.470442 2.919425 22 H 3.605933 3.812600 4.065741 4.539190 3.441573 23 H 2.701288 2.490235 3.289196 3.501581 3.880938 11 12 13 14 15 11 C 0.000000 12 C 1.483926 0.000000 13 C 2.396579 2.633076 0.000000 14 H 2.150184 3.420915 2.223562 0.000000 15 H 1.082075 2.223585 3.420873 2.566670 0.000000 16 H 2.181074 1.098209 3.730760 4.301043 2.471230 17 H 3.354273 3.730717 1.098175 2.471303 4.301036 18 C 2.919514 2.532889 1.533601 3.444779 3.978369 19 H 3.880902 3.275142 2.159554 4.318265 4.955530 20 H 3.441933 3.298718 2.193017 3.681474 4.412705 21 C 2.539201 1.533680 2.532775 3.978279 3.444734 22 H 2.956924 2.193027 3.298410 4.412311 3.681178 23 H 3.458962 2.159630 3.275214 4.955568 4.318267 16 17 18 19 20 16 H 0.000000 17 H 4.827961 0.000000 18 C 3.510012 2.206781 0.000000 19 H 4.183192 2.526318 1.107261 0.000000 20 H 4.204383 2.558282 1.104658 1.761575 0.000000 21 C 2.206754 3.509962 1.543133 2.186155 2.185947 22 H 2.558068 4.204249 2.185930 2.900501 2.305737 23 H 2.526360 4.183243 2.186146 2.302612 2.900322 21 22 23 21 C 0.000000 22 H 1.104656 0.000000 23 H 1.107253 1.761587 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950298 1.1154302 1.0207543 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2400829246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000198 0.000000 0.000131 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.799078714595E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.14D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.98D-06 Max=9.85D-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=5.21D-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 8 -0.005800300 0.002572697 -0.002479980 2 6 -0.006283592 0.000002118 -0.001859524 3 1 -0.000170273 0.000000516 -0.000085708 4 1 -0.000549457 0.000000892 -0.000331699 5 8 -0.005831405 -0.002573211 -0.002477667 6 6 -0.037530470 0.012615193 0.033979271 7 1 0.001123598 -0.002797483 -0.000314350 8 6 -0.037585700 -0.012663480 0.034034741 9 1 0.001126362 0.002795672 -0.000312609 10 6 0.002083314 0.002094181 0.001563541 11 6 0.002081805 -0.002091819 0.001566832 12 6 0.043637907 -0.013244703 -0.033387162 13 6 0.043694357 0.013276985 -0.033438489 14 1 -0.004221151 -0.000979629 0.000696957 15 1 -0.004220537 0.000980581 0.000697946 16 1 0.001206417 -0.000697904 -0.000776639 17 1 0.001209319 0.000699473 -0.000779701 18 6 0.003053663 0.000247267 -0.000328639 19 1 -0.001769237 0.000031510 -0.000019483 20 1 0.001723328 -0.000588897 0.002200608 21 6 0.003064133 -0.000239061 -0.000328390 22 1 0.001724204 0.000589209 0.002198914 23 1 -0.001766284 -0.000030108 -0.000018772 ------------------------------------------------------------------- Cartesian Forces: Max 0.043694357 RMS 0.013250212 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 = 0.000005378 at pt 29 Maximum DWI gradient std dev = 0.001400647 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 2.57781 # 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 8 0 1.704974 -1.158484 -0.255349 2 6 0 2.350670 -0.000323 0.318466 3 1 0 2.195740 -0.000563 1.406115 4 1 0 3.395937 -0.000421 -0.018654 5 8 0 1.705349 1.158276 -0.254844 6 6 0 0.442014 0.769298 -0.834115 7 1 0 0.378168 1.305519 -1.787244 8 6 0 0.441887 -0.768891 -0.834489 9 1 0 0.377630 -1.304748 -1.787753 10 6 0 -0.625755 -0.672003 1.472371 11 6 0 -0.625504 0.671784 1.472419 12 6 0 -0.878066 1.311979 0.150737 13 6 0 -0.878581 -1.311972 0.150683 14 1 0 -0.329538 -1.287682 2.310700 15 1 0 -0.329079 1.287313 2.310780 16 1 0 -0.851059 2.411132 0.175891 17 1 0 -0.851508 -2.411099 0.175508 18 6 0 -2.119921 -0.771293 -0.578382 19 1 0 -2.112263 -1.151033 -1.618282 20 1 0 -3.052385 -1.155071 -0.128550 21 6 0 -2.119715 0.771656 -0.578223 22 1 0 -3.051960 1.155565 -0.128048 23 1 0 -2.112226 1.151601 -1.618041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.444827 0.000000 3 H 2.083770 1.098629 0.000000 4 H 2.063127 1.098287 1.862911 0.000000 5 O 2.316760 1.444809 2.083789 2.063117 0.000000 6 C 2.376212 2.358755 2.947350 3.159606 1.443217 7 H 3.190366 3.167018 3.899611 3.733674 2.032570 8 C 1.443113 2.358697 2.947310 3.159517 2.376194 9 H 2.032609 3.167107 3.899643 3.733786 3.190475 10 C 2.941764 3.262170 2.901044 4.341450 3.430341 11 C 3.430189 3.262047 2.901011 4.341330 2.941597 12 C 3.597247 3.489269 3.570297 4.474169 2.619571 13 C 2.619766 3.489503 3.570344 4.474410 3.597676 14 H 3.277276 3.579079 2.975228 4.578438 4.087235 15 H 4.087091 3.578879 2.975190 4.578238 3.276885 16 H 4.411512 4.010799 4.075869 4.887782 2.879306 17 H 2.879285 4.010763 4.075635 4.887725 4.411707 18 C 3.857991 4.624383 4.812192 5.597520 4.296581 19 H 4.053263 4.999290 5.387899 5.850042 4.665408 20 H 4.759050 5.543128 5.588462 6.551806 5.291839 21 C 4.296271 4.624321 4.812180 5.597468 3.858130 22 H 5.291451 5.542911 5.588260 6.551614 4.758999 23 H 4.665238 4.999442 5.388096 5.850218 4.053669 6 7 8 9 10 6 C 0.000000 7 H 1.095475 0.000000 8 C 1.538190 2.283634 0.000000 9 H 2.283690 2.610267 1.095438 0.000000 10 C 2.921875 3.942530 2.543786 3.469230 0.000000 11 C 2.543463 3.469061 2.921762 3.942294 1.343787 12 C 1.734084 2.309532 2.653859 3.490240 2.397198 13 C 2.654333 3.490879 1.734686 2.309903 1.490080 14 H 3.836186 4.900887 3.279703 4.159050 1.081481 15 H 3.279220 4.158645 3.836024 4.900631 2.151712 16 H 2.321156 2.566570 3.578425 4.378737 3.352215 17 H 3.578752 4.379241 2.321596 2.566941 2.181117 18 C 3.000389 3.466259 2.574579 2.825760 2.539287 19 H 3.290429 3.502206 2.698897 2.500384 3.462847 20 H 4.051154 4.535909 3.585725 3.813183 2.947005 21 C 2.574479 2.825980 3.000128 3.465711 2.919076 22 H 3.585468 3.813292 4.050871 4.535399 3.433339 23 H 2.699043 2.500876 3.290249 3.501691 3.884040 11 12 13 14 15 11 C 0.000000 12 C 1.490127 0.000000 13 C 2.397148 2.623950 0.000000 14 H 2.151701 3.424114 2.228836 0.000000 15 H 1.081477 2.228851 3.424069 2.574995 0.000000 16 H 2.181099 1.099773 3.723291 4.302397 2.468437 17 H 3.352197 3.723255 1.099741 2.468514 4.302391 18 C 2.919167 2.532556 1.537789 3.437865 3.973943 19 H 3.884012 3.274003 2.162663 4.316675 4.956087 20 H 3.433694 3.300303 2.197274 3.658062 4.396813 21 C 2.539247 1.537864 2.532434 3.973850 3.437821 22 H 2.946732 2.197271 3.300001 4.396422 3.657775 23 H 3.462876 2.162741 3.274058 4.956115 4.316672 16 17 18 19 20 16 H 0.000000 17 H 4.822231 0.000000 18 C 3.508101 2.205943 0.000000 19 H 4.183146 2.528824 1.107093 0.000000 20 H 4.201944 2.552238 1.104139 1.761575 0.000000 21 C 2.205915 3.508046 1.542949 2.185980 2.187317 22 H 2.552018 4.201812 2.187299 2.902450 2.310636 23 H 2.528864 4.183188 2.185972 2.302634 2.902278 21 22 23 21 C 0.000000 22 H 1.104139 0.000000 23 H 1.107084 1.761588 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0010033 1.1201797 1.0242627 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6125255318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880496262708E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=6.02D-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=3.63D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.51D-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 8 -0.006542489 0.002469372 -0.002287012 2 6 -0.006501929 0.000001750 -0.001819782 3 1 -0.000196137 0.000000589 -0.000086877 4 1 -0.000574569 0.000000778 -0.000338405 5 8 -0.006571640 -0.002470893 -0.002285882 6 6 -0.033619847 0.010336905 0.030950229 7 1 0.000682226 -0.002586934 -0.000058512 8 6 -0.033680850 -0.010389072 0.031010937 9 1 0.000684153 0.002584377 -0.000055780 10 6 0.001618109 0.001490282 0.000536135 11 6 0.001615689 -0.001487108 0.000542053 12 6 0.040348282 -0.011945588 -0.029828829 13 6 0.040416921 0.011982477 -0.029888321 14 1 -0.004140407 -0.000918547 0.000550919 15 1 -0.004139604 0.000919303 0.000552230 16 1 0.001309695 -0.000649137 -0.000839997 17 1 0.001312694 0.000651050 -0.000843129 18 6 0.003909398 0.000260988 -0.000232020 19 1 -0.001748546 -0.000029842 0.000045700 20 1 0.001823599 -0.000544550 0.002281802 21 6 0.003916749 -0.000252116 -0.000231267 22 1 0.001823671 0.000544586 0.002279406 23 1 -0.001745169 0.000031331 0.000046402 ------------------------------------------------------------------- Cartesian Forces: Max 0.040416921 RMS 0.012042262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005699 at pt 19 Maximum DWI gradient std dev = 0.001440486 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 2.83559 # 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 8 0 1.702919 -1.157770 -0.255999 2 6 0 2.348042 -0.000322 0.317753 3 1 0 2.194737 -0.000560 1.405706 4 1 0 3.393157 -0.000418 -0.020271 5 8 0 1.703286 1.157561 -0.255494 6 6 0 0.429470 0.772967 -0.822449 7 1 0 0.380483 1.293925 -1.787340 8 6 0 0.429318 -0.772581 -0.822798 9 1 0 0.379952 -1.293167 -1.787834 10 6 0 -0.625216 -0.671487 1.472395 11 6 0 -0.624966 0.671269 1.472446 12 6 0 -0.862732 1.307523 0.139602 13 6 0 -0.863218 -1.307501 0.139522 14 1 0 -0.348873 -1.291983 2.313174 15 1 0 -0.348410 1.291616 2.313261 16 1 0 -0.844654 2.408265 0.171822 17 1 0 -0.845089 -2.408221 0.171423 18 6 0 -2.118193 -0.771188 -0.578438 19 1 0 -2.120447 -1.151343 -1.617947 20 1 0 -3.043644 -1.157526 -0.117563 21 6 0 -2.117984 0.771555 -0.578279 22 1 0 -3.043220 1.158020 -0.117075 23 1 0 -2.120392 1.151919 -1.617702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.443974 0.000000 3 H 2.083814 1.098701 0.000000 4 H 2.062023 1.098419 1.862691 0.000000 5 O 2.315331 1.443958 2.083831 2.062016 0.000000 6 C 2.381236 2.361981 2.946046 3.166237 1.446360 7 H 3.178781 3.158762 3.893937 3.724790 2.028535 8 C 1.446268 2.361936 2.946006 3.166170 2.381234 9 H 2.028569 3.158848 3.893966 3.724901 3.178890 10 C 2.940073 3.259436 2.899435 4.338860 3.428255 11 C 3.428113 3.259314 2.899402 4.338742 2.939900 12 C 3.580047 3.471494 3.558401 4.455206 2.600584 13 C 2.600753 3.471696 3.558427 4.455415 3.580434 14 H 3.290671 3.594919 2.993531 4.595203 4.099961 15 H 4.099822 3.594720 2.993489 4.595002 3.290278 16 H 4.403380 4.001986 4.069742 4.878288 2.870340 17 H 2.870307 4.001934 4.069500 4.878216 4.403552 18 C 3.854128 4.620026 4.809580 5.592907 4.292792 19 H 4.058703 5.003916 5.393291 5.854658 4.669930 20 H 4.748581 5.531627 5.576698 6.540701 5.283180 21 C 4.292489 4.619963 4.809566 5.592852 3.854257 22 H 5.282804 5.531414 5.576501 6.540512 4.748524 23 H 4.669754 5.004054 5.393472 5.854818 4.059083 6 7 8 9 10 6 C 0.000000 7 H 1.097639 0.000000 8 C 1.545548 2.281047 0.000000 9 H 2.281081 2.587092 1.097607 0.000000 10 C 2.909487 3.937022 2.527878 3.467844 0.000000 11 C 2.527592 3.467684 2.909358 3.936788 1.342757 12 C 1.697374 2.293223 2.631053 3.467400 2.397756 13 C 2.631497 3.467997 1.697895 2.293552 1.495897 14 H 3.834315 4.902356 3.272565 4.165268 1.080875 15 H 3.272121 4.164879 3.834142 4.902102 2.153475 16 H 2.299166 2.565351 3.567920 4.363543 3.350301 17 H 3.568227 4.364019 2.299545 2.565689 2.181081 18 C 2.989070 3.459699 2.559204 2.824151 2.538668 19 H 3.292091 3.501810 2.697596 2.510173 3.466438 20 H 4.035615 4.530167 3.564688 3.811721 2.934791 21 C 2.559130 2.824365 2.988795 3.459160 2.918217 22 H 3.564463 3.811824 4.035317 4.529665 3.423486 23 H 2.697745 2.510641 3.291899 3.501302 3.887038 11 12 13 14 15 11 C 0.000000 12 C 1.495936 0.000000 13 C 2.397703 2.615024 0.000000 14 H 2.153465 3.427230 2.233731 0.000000 15 H 1.080872 2.233736 3.427182 2.583600 0.000000 16 H 2.181064 1.101361 3.715952 4.303838 2.465548 17 H 3.350280 3.715923 1.101332 2.465627 4.303831 18 C 2.918310 2.532351 1.542096 3.429744 3.968529 19 H 3.887018 3.273659 2.166497 4.314159 4.956064 20 H 3.423832 3.301360 2.200646 3.631577 4.378527 21 C 2.538629 1.542165 2.532223 3.968432 3.429703 22 H 2.934528 2.200628 3.301067 4.378142 3.631306 23 H 3.466460 2.166573 3.273694 4.956080 4.314153 16 17 18 19 20 16 H 0.000000 17 H 4.816486 0.000000 18 C 3.506239 2.205212 0.000000 19 H 4.183506 2.531428 1.106843 0.000000 20 H 4.199305 2.545859 1.103686 1.761671 0.000000 21 C 2.205185 3.506179 1.542743 2.185967 2.188712 22 H 2.545637 4.199177 2.188693 2.904700 2.315546 23 H 2.531464 4.183535 2.185959 2.303262 2.904539 21 22 23 21 C 0.000000 22 H 1.103687 0.000000 23 H 1.106835 1.761685 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072447 1.1252760 1.0280135 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0203697822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953481815990E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.92D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.007097692 0.002279327 -0.002041953 2 6 -0.006591316 0.000001222 -0.001734648 3 1 -0.000222977 0.000000655 -0.000086395 4 1 -0.000588651 0.000000641 -0.000337376 5 8 -0.007124481 -0.002282165 -0.002042180 6 6 -0.028620833 0.007928587 0.026888878 7 1 0.000310562 -0.002323871 0.000101554 8 6 -0.028683627 -0.007982449 0.026951750 9 1 0.000311687 0.002320526 0.000105071 10 6 0.001094527 0.001017632 -0.000326879 11 6 0.001090703 -0.001013644 -0.000317997 12 6 0.035778656 -0.010110793 -0.025457673 13 6 0.035855614 0.010150752 -0.025522138 14 1 -0.003975343 -0.000829212 0.000404298 15 1 -0.003974466 0.000829704 0.000406030 16 1 0.001363107 -0.000558473 -0.000856355 17 1 0.001366160 0.000560658 -0.000859512 18 6 0.004655660 0.000247515 -0.000050871 19 1 -0.001672871 -0.000092246 0.000118773 20 1 0.001868156 -0.000470650 0.002295456 21 6 0.004659293 -0.000237897 -0.000049572 22 1 0.001867278 0.000470403 0.002292340 23 1 -0.001669145 0.000093779 0.000119400 ------------------------------------------------------------------- Cartesian Forces: Max 0.035855614 RMS 0.010479163 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 = 0.000006137 at pt 19 Maximum DWI gradient std dev = 0.001657417 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 3.09337 # 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 8 0 1.700364 -1.157020 -0.256663 2 6 0 2.344964 -0.000322 0.316972 3 1 0 2.193409 -0.000556 1.405236 4 1 0 3.389867 -0.000414 -0.022126 5 8 0 1.700722 1.156809 -0.256159 6 6 0 0.417388 0.776108 -0.810961 7 1 0 0.381351 1.281974 -1.786813 8 6 0 0.417207 -0.775747 -0.811281 9 1 0 0.380824 -1.281237 -1.787287 10 6 0 -0.624851 -0.671082 1.472059 11 6 0 -0.624603 0.670866 1.472116 12 6 0 -0.847237 1.303297 0.128812 13 6 0 -0.847686 -1.303255 0.128702 14 1 0 -0.370285 -1.296457 2.315320 15 1 0 -0.369817 1.296091 2.315418 16 1 0 -0.837028 2.405524 0.167120 17 1 0 -0.837446 -2.405468 0.166704 18 6 0 -2.115853 -0.771079 -0.578394 19 1 0 -2.129422 -1.152055 -1.617149 20 1 0 -3.033399 -1.159903 -0.104846 21 6 0 -2.115644 0.771451 -0.578234 22 1 0 -3.032983 1.160394 -0.104377 23 1 0 -2.129346 1.152639 -1.616901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.443093 0.000000 3 H 2.083846 1.098766 0.000000 4 H 2.060865 1.098549 1.862492 0.000000 5 O 2.313830 1.443080 2.083859 2.060862 0.000000 6 C 2.385426 2.364451 2.944315 3.171889 1.449029 7 H 3.166993 3.150551 3.888138 3.716155 2.024675 8 C 1.448952 2.364421 2.944276 3.171847 2.385445 9 H 2.024703 3.150634 3.888163 3.716267 3.167105 10 C 2.937897 3.256370 2.897698 4.335936 3.425815 11 C 3.425685 3.256252 2.897667 4.335822 2.937722 12 C 3.562586 3.453256 3.546099 4.435707 2.581038 13 C 2.581172 3.453418 3.546100 4.435876 3.562922 14 H 3.304864 3.611916 3.013327 4.613256 4.113403 15 H 4.113272 3.611718 3.013280 4.613054 3.304472 16 H 4.394277 3.991945 4.062721 4.867340 2.859830 17 H 2.859780 3.991872 4.062468 4.867249 4.394420 18 C 3.849152 4.614611 4.806062 5.587156 4.287987 19 H 4.064260 5.008737 5.398855 5.859431 4.674735 20 H 4.736198 5.518093 5.562729 6.527603 5.272756 21 C 4.287695 4.614548 4.806047 5.587100 3.849270 22 H 5.272397 5.517890 5.562545 6.527422 4.736138 23 H 4.674554 5.008856 5.399017 5.859570 4.064610 6 7 8 9 10 6 C 0.000000 7 H 1.099766 0.000000 8 C 1.551855 2.277535 0.000000 9 H 2.277546 2.563211 1.099741 0.000000 10 C 2.897033 3.930282 2.512067 3.465113 0.000000 11 C 2.511824 3.464969 2.896888 3.930050 1.341948 12 C 1.661439 2.275852 2.608643 3.443746 2.398320 13 C 2.609048 3.444290 1.661862 2.276122 1.501302 14 H 3.832700 4.903137 3.266024 4.170824 1.080271 15 H 3.265627 4.170462 3.832515 4.902884 2.155473 16 H 2.277103 2.562160 3.556805 4.346847 3.348639 17 H 3.557086 4.347289 2.277410 2.562451 2.181111 18 C 2.977446 3.451279 2.543747 2.820475 2.537212 19 H 3.294540 3.501037 2.697471 2.519319 3.469622 20 H 4.019287 4.522421 3.543065 3.808182 2.920048 21 C 2.543705 2.820687 2.977158 3.450752 2.916688 22 H 3.542880 3.808286 4.018976 4.521927 3.411533 23 H 2.697623 2.519761 3.294333 3.500534 3.889876 11 12 13 14 15 11 C 0.000000 12 C 1.501332 0.000000 13 C 2.398266 2.606552 0.000000 14 H 2.155465 3.430309 2.238137 0.000000 15 H 1.080269 2.238130 3.430261 2.592548 0.000000 16 H 2.181095 1.102940 3.708993 4.305493 2.462582 17 H 3.348616 3.708971 1.102915 2.462660 4.305483 18 C 2.916782 2.532304 1.546429 3.420030 3.961815 19 H 3.889868 3.274314 2.171107 4.310421 4.955271 20 H 3.411865 3.301705 2.202825 3.601114 4.357092 21 C 2.537174 1.546489 2.532169 3.961713 3.419997 22 H 2.919805 2.202789 3.301427 4.356720 3.600871 23 H 3.469637 2.171178 3.274324 4.955272 4.310412 16 17 18 19 20 16 H 0.000000 17 H 4.810992 0.000000 18 C 3.504567 2.204704 0.000000 19 H 4.184527 2.534241 1.106499 0.000000 20 H 4.196461 2.539169 1.103323 1.761902 0.000000 21 C 2.204678 3.504502 1.542530 2.186186 2.190091 22 H 2.538952 4.196336 2.190071 2.907288 2.320298 23 H 2.534272 4.184540 2.186178 2.304694 2.907142 21 22 23 21 C 0.000000 22 H 1.103326 0.000000 23 H 1.106490 1.761916 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136939 1.1307989 1.0320661 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4670934384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101583185961 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=4.34D-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 8 -0.007371541 0.001979557 -0.001738367 2 6 -0.006505426 0.000000553 -0.001590250 3 1 -0.000250679 0.000000697 -0.000083367 4 1 -0.000586726 0.000000490 -0.000324502 5 8 -0.007395658 -0.001984025 -0.001740117 6 6 -0.022542928 0.005417994 0.021724363 7 1 0.000026393 -0.002004493 0.000162729 8 6 -0.022601067 -0.005470112 0.021784278 9 1 0.000026887 0.002000420 0.000166671 10 6 0.000489598 0.000639089 -0.000985266 11 6 0.000483938 -0.000634276 -0.000973362 12 6 0.029889357 -0.007734446 -0.020270322 13 6 0.029967898 0.007774644 -0.020334496 14 1 -0.003706958 -0.000704465 0.000264102 15 1 -0.003706170 0.000704632 0.000266306 16 1 0.001354273 -0.000425427 -0.000817495 17 1 0.001357265 0.000427730 -0.000820576 18 6 0.005229437 0.000198796 0.000236235 19 1 -0.001532159 -0.000150770 0.000197828 20 1 0.001837727 -0.000363433 0.002221526 21 6 0.005228967 -0.000188387 0.000238025 22 1 0.001835813 0.000362941 0.002217749 23 1 -0.001528241 0.000152292 0.000198306 ------------------------------------------------------------------- Cartesian Forces: Max 0.029967898 RMS 0.008555863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006557 at pt 19 Maximum DWI gradient std dev = 0.002179644 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 = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 3.35110 # 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 8 0 1.697117 -1.156243 -0.257348 2 6 0 2.341214 -0.000322 0.316101 3 1 0 2.191537 -0.000551 1.404682 4 1 0 3.385825 -0.000412 -0.024306 5 8 0 1.697465 1.156030 -0.256844 6 6 0 0.406069 0.778574 -0.799902 7 1 0 0.380802 1.269425 -1.786052 8 6 0 0.405857 -0.778243 -0.800188 9 1 0 0.380278 -1.268719 -1.786498 10 6 0 -0.624787 -0.670771 1.471315 11 6 0 -0.624543 0.670559 1.471379 12 6 0 -0.831602 1.299534 0.118525 13 6 0 -0.832005 -1.299469 0.118378 14 1 0 -0.394844 -1.301118 2.317195 15 1 0 -0.394372 1.300753 2.317310 16 1 0 -0.827767 2.403138 0.161709 17 1 0 -0.828165 -2.403066 0.161272 18 6 0 -2.112637 -0.770983 -0.578125 19 1 0 -2.139441 -1.153342 -1.615619 20 1 0 -3.021146 -1.162024 -0.089738 21 6 0 -2.112430 0.771361 -0.577965 22 1 0 -3.020745 1.162511 -0.089298 23 1 0 -2.139338 1.153937 -1.615368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.442171 0.000000 3 H 2.083847 1.098823 0.000000 4 H 2.059608 1.098676 1.862345 0.000000 5 O 2.312272 1.442161 2.083856 2.059609 0.000000 6 C 2.388448 2.365782 2.941959 3.176053 1.450892 7 H 3.154914 3.142374 3.882317 3.707612 2.021122 8 C 1.450832 2.365770 2.941924 3.176039 2.388490 9 H 2.021143 3.142455 3.882337 3.707726 3.155032 10 C 2.935165 3.252872 2.895741 4.332582 3.422950 11 C 3.422836 3.252762 2.895712 4.332473 2.934989 12 C 3.544931 3.434446 3.533241 4.415534 2.560795 13 C 2.560887 3.434559 3.533210 4.415654 3.545206 14 H 3.320476 3.630766 3.035379 4.633349 4.128076 15 H 4.127955 3.630573 3.035327 4.633150 3.320090 16 H 4.384044 3.980314 4.054492 4.854484 2.847326 17 H 2.847255 3.980216 4.054226 4.854369 4.384152 18 C 3.842597 4.607640 4.801147 5.579747 4.281761 19 H 4.069901 5.013708 5.404491 5.864307 4.679884 20 H 4.721243 5.501741 5.545663 6.511750 5.259903 21 C 4.281484 4.607580 4.801132 5.579693 3.842706 22 H 5.259571 5.501557 5.545501 6.511586 4.721189 23 H 4.679694 5.013804 5.404630 5.864420 4.070214 6 7 8 9 10 6 C 0.000000 7 H 1.101846 0.000000 8 C 1.556816 2.272773 0.000000 9 H 2.272762 2.538144 1.101829 0.000000 10 C 2.884734 3.922500 2.496698 3.461364 0.000000 11 C 2.496506 3.461245 2.884574 3.922273 1.341330 12 C 1.626879 2.257929 2.586985 3.419603 2.398940 13 C 2.587340 3.420084 1.627189 2.258125 1.506200 14 H 3.831824 4.903668 3.260767 4.176382 1.079688 15 H 3.260427 4.176058 3.831630 4.903418 2.157709 16 H 2.255273 2.557287 3.545174 4.328674 3.347415 17 H 3.545423 4.329072 2.255497 2.557516 2.181380 18 C 2.965500 3.440871 2.528275 2.814699 2.534550 19 H 3.298078 3.500068 2.698920 2.528141 3.472206 20 H 4.002006 4.512502 3.520848 3.802639 2.901853 21 C 2.528269 2.814916 2.965202 3.440360 2.914168 22 H 3.520713 3.802753 4.001686 4.512020 3.396624 23 H 2.699070 2.528553 3.297856 3.499573 3.892433 11 12 13 14 15 11 C 0.000000 12 C 1.506219 0.000000 13 C 2.398887 2.599003 0.000000 14 H 2.157702 3.433409 2.241854 0.000000 15 H 1.079687 2.241836 3.433363 2.601871 0.000000 16 H 2.181368 1.104456 3.702863 4.307559 2.459614 17 H 3.347389 3.702848 1.104437 2.459687 4.307546 18 C 2.914264 2.532472 1.550623 3.408040 3.953236 19 H 3.892440 3.276324 2.176578 4.304938 4.953361 20 H 3.396932 3.301021 2.203302 3.565128 4.331177 21 C 2.534517 1.550672 2.532335 3.953129 3.408019 22 H 2.901640 2.203251 3.300766 4.330824 3.564928 23 H 3.472213 2.176639 3.276308 4.953343 4.304929 16 17 18 19 20 16 H 0.000000 17 H 4.806204 0.000000 18 C 3.503326 2.204602 0.000000 19 H 4.186638 2.537439 1.106034 0.000000 20 H 4.193389 2.532263 1.103097 1.762325 0.000000 21 C 2.204579 3.503255 1.542345 2.186765 2.191371 22 H 2.532057 4.193272 2.191349 2.910245 2.324535 23 H 2.537464 4.186633 2.186756 2.307279 2.910121 21 22 23 21 C 0.000000 22 H 1.103100 0.000000 23 H 1.106026 1.762340 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202324 1.1368895 1.0365221 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9582099371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000379 0.000000 0.000283 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106540559035 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=2.20D-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=1.31D-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 8 -0.007213430 0.001534198 -0.001365035 2 6 -0.006161302 -0.000000194 -0.001360822 3 1 -0.000278554 0.000000692 -0.000076129 4 1 -0.000559882 0.000000342 -0.000292004 5 8 -0.007234774 -0.001540572 -0.001368418 6 6 -0.015536289 0.002910926 0.015450785 7 1 -0.000153180 -0.001615593 0.000127683 8 6 -0.015580753 -0.002956384 0.015500325 9 1 -0.000152966 0.001611079 0.000131470 10 6 -0.000227363 0.000325988 -0.001377712 11 6 -0.000235135 -0.000320435 -0.001363304 12 6 0.022745081 -0.004876333 -0.014365659 13 6 0.022815111 0.004912341 -0.014421896 14 1 -0.003301701 -0.000531758 0.000137183 15 1 -0.003301224 0.000531602 0.000139825 16 1 0.001266186 -0.000254465 -0.000712689 17 1 0.001268886 0.000256604 -0.000715500 18 6 0.005530148 0.000103243 0.000660170 19 1 -0.001310303 -0.000196977 0.000279615 20 1 0.001702583 -0.000218723 0.002027130 21 6 0.005525634 -0.000092109 0.000662219 22 1 0.001699683 0.000218111 0.002022927 23 1 -0.001306457 0.000198417 0.000279836 ------------------------------------------------------------------- Cartesian Forces: Max 0.022815111 RMS 0.006312501 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 = 0.000006683 at pt 19 Maximum DWI gradient std dev = 0.003340209 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 = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 3.60871 # 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 8 0 1.692836 -1.155488 -0.258052 2 6 0 2.336368 -0.000322 0.315117 3 1 0 2.188618 -0.000545 1.404008 4 1 0 3.380580 -0.000409 -0.026895 5 8 0 1.693172 1.155271 -0.257551 6 6 0 0.396171 0.780071 -0.789956 7 1 0 0.378859 1.256049 -1.785746 8 6 0 0.395930 -0.779773 -0.790208 9 1 0 0.378337 -1.255387 -1.786159 10 6 0 -0.625369 -0.670562 1.470064 11 6 0 -0.625132 0.670354 1.470141 12 6 0 -0.815912 1.296739 0.109121 13 6 0 -0.816264 -1.296648 0.108933 14 1 0 -0.424480 -1.305855 2.318984 15 1 0 -0.424006 1.305486 2.319126 16 1 0 -0.816080 2.401574 0.155515 17 1 0 -0.816454 -2.401482 0.155053 18 6 0 -2.108010 -0.770949 -0.577310 19 1 0 -2.150850 -1.155529 -1.612776 20 1 0 -3.006080 -1.163428 -0.071097 21 6 0 -2.107808 0.771336 -0.577148 22 1 0 -3.005710 1.163909 -0.070700 23 1 0 -2.150711 1.156138 -1.612522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.441202 0.000000 3 H 2.083779 1.098869 0.000000 4 H 2.058184 1.098796 1.862326 0.000000 5 O 2.310759 1.441196 2.083784 2.058190 0.000000 6 C 2.389697 2.365283 2.938657 3.177753 1.451358 7 H 3.142594 3.134316 3.876698 3.698997 2.018156 8 C 1.451316 2.365288 2.938624 3.177766 2.389760 9 H 2.018167 3.134395 3.876714 3.699114 3.142722 10 C 2.931828 3.248847 2.893407 4.328697 3.419641 11 C 3.419551 3.248749 2.893384 4.328600 2.931655 12 C 3.527330 3.414919 3.519500 4.394502 2.539678 13 C 2.539722 3.414976 3.519435 4.394564 3.527532 14 H 3.338676 3.652695 3.060931 4.656804 4.144891 15 H 4.144787 3.652512 3.060876 4.656614 3.338303 16 H 4.372458 3.966422 4.044393 4.838879 2.832003 17 H 2.831907 3.966292 4.044113 4.838735 4.372523 18 C 3.833566 4.598128 4.793762 5.569678 4.273353 19 H 4.075439 5.018605 5.409802 5.869075 4.685395 20 H 4.702641 5.481216 5.523868 6.491841 5.243481 21 C 4.273099 4.598075 4.793752 5.569630 3.833666 22 H 5.243190 5.481066 5.523745 6.491707 4.702603 23 H 4.685195 5.018671 5.409911 5.869156 4.075706 6 7 8 9 10 6 C 0.000000 7 H 1.103835 0.000000 8 C 1.559844 2.266265 0.000000 9 H 2.266236 2.511435 1.103827 0.000000 10 C 2.873251 3.914154 2.482702 3.457229 0.000000 11 C 2.482567 3.457143 2.873085 3.913939 1.340916 12 C 1.595127 2.240458 2.566955 3.395830 2.399739 13 C 2.567248 3.396232 1.595315 2.240568 1.510333 14 H 3.832762 4.904846 3.258361 4.183212 1.079175 15 H 3.258089 4.182942 3.832565 4.904608 2.160143 16 H 2.234444 2.551196 3.533317 4.309302 3.347003 17 H 3.533523 4.309641 2.234577 2.551345 2.182168 18 C 2.953269 3.428345 2.512990 2.806762 2.529831 19 H 3.303164 3.499293 2.702572 2.537089 3.473642 20 H 3.983624 4.500189 3.498283 3.795283 2.878521 21 C 2.513021 2.806985 2.952971 3.427860 2.909944 22 H 3.498207 3.795415 3.983308 4.499729 3.377167 23 H 2.702711 2.537461 3.302927 3.498811 3.894334 11 12 13 14 15 11 C 0.000000 12 C 1.510342 0.000000 13 C 2.399691 2.593388 0.000000 14 H 2.160138 3.436599 2.244528 0.000000 15 H 1.079175 2.244502 3.436557 2.611341 0.000000 16 H 2.182161 1.105808 3.698515 4.310334 2.456897 17 H 3.346975 3.698507 1.105796 2.456958 4.310318 18 C 2.910041 2.532990 1.554316 3.392480 3.941674 19 H 3.894360 3.280337 2.182960 4.296706 4.949589 20 H 3.377438 3.298748 2.201239 3.520999 4.298350 21 C 2.529806 1.554351 2.532855 3.941560 3.392478 22 H 2.878356 2.201180 3.298527 4.298031 3.520867 23 H 3.473642 2.183005 3.280292 4.949547 4.296704 16 17 18 19 20 16 H 0.000000 17 H 4.803056 0.000000 18 C 3.503001 2.205247 0.000000 19 H 4.190638 2.541304 1.105408 0.000000 20 H 4.190071 2.525546 1.103097 1.763024 0.000000 21 C 2.205228 3.502926 1.542285 2.187964 2.192326 22 H 2.525364 4.189967 2.192303 2.913517 2.327337 23 H 2.541319 4.190611 2.187955 2.311667 2.913423 21 22 23 21 C 0.000000 22 H 1.103101 0.000000 23 H 1.105401 1.763037 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265212 1.1437843 1.0415433 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4987249658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000464 0.000000 0.000356 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110061393647 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=9.31D-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=2.95D-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 8 -0.006362870 0.000899119 -0.000911056 2 6 -0.005410390 -0.000000774 -0.001002032 3 1 -0.000303338 0.000000593 -0.000061538 4 1 -0.000491557 0.000000245 -0.000224499 5 8 -0.006381555 -0.000907498 -0.000915995 6 6 -0.008181049 0.000721247 0.008336373 7 1 -0.000209263 -0.001134482 0.000013205 8 6 -0.008202265 -0.000754217 0.008367007 9 1 -0.000208817 0.001130194 0.000016024 10 6 -0.001077286 0.000062288 -0.001401872 11 6 -0.001087018 -0.000056305 -0.001386577 12 6 0.014762465 -0.001804755 -0.008154673 13 6 0.014811886 0.001830840 -0.008194197 14 1 -0.002703906 -0.000293897 0.000027544 15 1 -0.002704040 0.000293518 0.000030347 16 1 0.001074964 -0.000065265 -0.000529436 17 1 0.001076963 0.000066859 -0.000531648 18 6 0.005367763 -0.000048995 0.001247965 19 1 -0.000983966 -0.000212890 0.000355668 20 1 0.001418593 -0.000039563 0.001659158 21 6 0.005360266 0.000060465 0.001249620 22 1 0.001415089 0.000039118 0.001655101 23 1 -0.000980668 0.000214156 0.000355510 ------------------------------------------------------------------- Cartesian Forces: Max 0.014811886 RMS 0.003931619 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 = 0.000005892 at pt 28 Maximum DWI gradient std dev = 0.006079700 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 = 0.25713 NET REACTION COORDINATE UP TO THIS POINT = 3.86584 # 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 8 0 1.687101 -1.155000 -0.258723 2 6 0 2.329711 -0.000323 0.314107 3 1 0 2.183377 -0.000537 1.403221 4 1 0 3.373477 -0.000405 -0.029589 5 8 0 1.687417 1.154773 -0.258228 6 6 0 0.389252 0.780176 -0.783296 7 1 0 0.375867 1.242540 -1.787405 8 6 0 0.388999 -0.779914 -0.783521 9 1 0 0.375358 -1.241937 -1.787784 10 6 0 -0.627632 -0.670494 1.468228 11 6 0 -0.627410 0.670295 1.468325 12 6 0 -0.800647 1.296071 0.101612 13 6 0 -0.800948 -1.295953 0.101383 14 1 0 -0.461897 -1.309878 2.321251 15 1 0 -0.461433 1.309502 2.321434 16 1 0 -0.800736 2.401838 0.148888 17 1 0 -0.801086 -2.401726 0.148397 18 6 0 -2.100984 -0.771120 -0.574999 19 1 0 -2.163490 -1.159061 -1.607336 20 1 0 -2.987579 -1.162901 -0.047661 21 6 0 -2.100793 0.771524 -0.574836 22 1 0 -2.987258 1.163377 -0.047326 23 1 0 -2.163305 1.159687 -1.607084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.440264 0.000000 3 H 2.083539 1.098901 0.000000 4 H 2.056565 1.098897 1.862601 0.000000 5 O 2.309773 1.440263 2.083538 2.056577 0.000000 6 C 2.388408 2.361960 2.934153 3.175370 1.449569 7 H 3.131198 3.127071 3.872006 3.690596 2.016495 8 C 1.449542 2.361972 2.934120 3.175399 2.388480 9 H 2.016495 3.127146 3.872017 3.690714 3.131335 10 C 2.928326 3.244534 2.890473 4.324505 3.416387 11 C 3.416337 3.244459 2.890463 4.324428 2.928162 12 C 3.510909 3.394839 3.504251 4.372799 2.517919 13 C 2.517921 3.394839 3.504152 4.372805 3.511031 14 H 3.361315 3.679217 3.091056 4.685217 4.165065 15 H 4.164994 3.679061 3.091009 4.685050 3.360975 16 H 4.359653 3.949351 4.031090 4.819406 2.812796 17 H 2.812676 3.949188 4.030796 4.819233 4.359665 18 C 3.820599 4.584288 4.781516 5.555285 4.261618 19 H 4.079929 5.022297 5.413029 5.872799 4.690779 20 H 4.679448 5.454909 5.494992 6.466433 5.222216 21 C 4.261404 4.584249 4.781516 5.555250 3.820688 22 H 5.221991 5.454814 5.494929 6.466348 4.679438 23 H 4.690573 5.022329 5.413104 5.872841 4.080135 6 7 8 9 10 6 C 0.000000 7 H 1.105529 0.000000 8 C 1.560090 2.257936 0.000000 9 H 2.257904 2.484477 1.105529 0.000000 10 C 2.864936 3.907155 2.473032 3.454584 0.000000 11 C 2.472949 3.454535 2.864787 3.906971 1.340789 12 C 1.570054 2.226081 2.551162 3.375543 2.401032 13 C 2.551380 3.375849 1.570135 2.226109 1.513111 14 H 3.838097 4.908945 3.262590 4.194016 1.078854 15 H 3.262392 4.193819 3.837921 4.908740 2.162398 16 H 2.216941 2.545113 3.522556 4.290803 3.348111 17 H 3.522706 4.291064 2.216991 2.545178 2.183851 18 C 2.941289 3.414607 2.498714 2.797281 2.521046 19 H 3.310011 3.499777 2.708804 2.546601 3.472269 20 H 3.964807 4.486159 3.476988 3.787297 2.847760 21 C 2.498771 2.797503 2.941015 3.414175 2.902367 22 H 3.476970 3.787447 3.964527 4.485746 3.350794 23 H 2.708912 2.546915 3.309767 3.499323 3.894278 11 12 13 14 15 11 C 0.000000 12 C 1.513113 0.000000 13 C 2.400995 2.592023 0.000000 14 H 2.162397 3.439842 2.245654 0.000000 15 H 1.078855 2.245630 3.439810 2.619380 0.000000 16 H 2.183849 1.106778 3.698096 4.314024 2.455255 17 H 3.348087 3.698093 1.106773 2.455295 4.314008 18 C 2.902459 2.534158 1.556610 3.371220 3.925104 19 H 3.894326 3.287174 2.189744 4.283918 4.942270 20 H 3.351003 3.294161 2.195740 3.465893 4.255209 21 C 2.521034 1.556635 2.534034 3.924988 3.371246 22 H 2.847667 2.195691 3.293990 4.254949 3.465857 23 H 3.472264 2.189767 3.287102 4.942201 4.283931 16 17 18 19 20 16 H 0.000000 17 H 4.803565 0.000000 18 C 3.504614 2.207241 0.000000 19 H 4.197788 2.546166 1.104592 0.000000 20 H 4.186679 2.520690 1.103462 1.764008 0.000000 21 C 2.207227 3.504543 1.542644 2.190238 2.192328 22 H 2.520549 4.186599 2.192305 2.916495 2.326278 23 H 2.546169 4.197739 2.190228 2.318747 2.916443 21 22 23 21 C 0.000000 22 H 1.103465 0.000000 23 H 1.104588 1.764017 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313654 1.1516676 1.0472182 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0667120575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000580 0.000000 0.000477 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112177007794 A.U. after 11 cycles NFock= 10 Conv=0.76D-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 8 -0.004463351 0.000119309 -0.000424313 2 6 -0.004057470 -0.000000672 -0.000468053 3 1 -0.000312448 0.000000371 -0.000034800 4 1 -0.000357207 0.000000273 -0.000097196 5 8 -0.004479499 -0.000128964 -0.000430117 6 6 -0.002204386 -0.000425833 0.001680626 7 1 -0.000133947 -0.000563925 -0.000120630 8 6 -0.002201437 0.000408381 0.001689107 9 1 -0.000132821 0.000561044 -0.000119532 10 6 -0.001930337 -0.000131081 -0.000937423 11 6 -0.001940948 0.000136505 -0.000924743 12 6 0.007408590 0.000600277 -0.002912013 13 6 0.007431086 -0.000587976 -0.002930799 14 1 -0.001863882 -0.000002354 -0.000071639 15 1 -0.001864928 0.000002022 -0.000069400 16 1 0.000764330 0.000077126 -0.000275599 17 1 0.000765156 -0.000076381 -0.000276849 18 6 0.004387769 -0.000223185 0.001894266 19 1 -0.000549883 -0.000161057 0.000395107 20 1 0.000953120 0.000122460 0.001073954 21 6 0.004380279 0.000233875 0.001894443 22 1 0.000949996 -0.000122284 0.001071122 23 1 -0.000547783 0.000162067 0.000394479 ------------------------------------------------------------------- Cartesian Forces: Max 0.007431086 RMS 0.001978148 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 = 0.000003516 at pt 33 Maximum DWI gradient std dev = 0.012573258 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 = 0.25516 NET REACTION COORDINATE UP TO THIS POINT = 4.12099 # 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 8 0 1.680842 -1.155364 -0.259288 2 6 0 2.321257 -0.000324 0.313761 3 1 0 2.173624 -0.000529 1.402742 4 1 0 3.365152 -0.000393 -0.029693 5 8 0 1.681130 1.155118 -0.258805 6 6 0 0.387208 0.779360 -0.784211 7 1 0 0.373798 1.233585 -1.792948 8 6 0 0.386973 -0.779131 -0.784430 9 1 0 0.373332 -1.233037 -1.793311 10 6 0 -0.633522 -0.670589 1.466325 11 6 0 -0.633328 0.670401 1.466448 12 6 0 -0.787280 1.298571 0.097508 13 6 0 -0.787543 -1.298434 0.097246 14 1 0 -0.504580 -1.311047 2.324730 15 1 0 -0.504161 1.310665 2.324965 16 1 0 -0.782332 2.404710 0.143953 17 1 0 -0.782674 -2.404583 0.143437 18 6 0 -2.091557 -0.771712 -0.569411 19 1 0 -2.174043 -1.163005 -1.598170 20 1 0 -2.968739 -1.159415 -0.022490 21 6 0 -2.091383 0.772142 -0.569250 22 1 0 -2.968475 1.159902 -0.022223 23 1 0 -2.173816 1.163655 -1.597927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.439665 0.000000 3 H 2.082984 1.098942 0.000000 4 H 2.055132 1.098944 1.863225 0.000000 5 O 2.310482 1.439667 2.082980 2.055147 0.000000 6 C 2.385831 2.356691 2.929551 3.169458 1.446195 7 H 3.125309 3.123036 3.869734 3.685101 2.017144 8 C 1.446175 2.356696 2.929516 3.169481 2.385884 9 H 2.017137 3.123099 3.869739 3.685207 3.125433 10 C 2.927291 3.241662 2.886709 4.321645 3.415683 11 C 3.415694 3.241624 2.886725 4.321601 2.927142 12 C 3.498676 3.375929 3.486868 4.352721 2.498117 13 C 2.498102 3.375886 3.486745 4.352689 3.498720 14 H 3.387840 3.707740 3.120944 4.715500 4.187356 15 H 4.187351 3.707643 3.120938 4.715386 3.387559 16 H 4.347868 3.930049 4.013402 4.797530 2.791476 17 H 2.791353 3.929868 4.013106 4.797349 4.347827 18 C 3.804519 4.565957 4.761920 5.537319 4.247625 19 H 4.080785 5.021457 5.409161 5.873199 4.693608 20 H 4.655609 5.425920 5.460604 6.439064 5.199441 21 C 4.247475 4.565940 4.761938 5.537301 3.804590 22 H 5.199308 5.425888 5.460613 6.439034 4.655622 23 H 4.693420 5.021462 5.409211 5.873205 4.080923 6 7 8 9 10 6 C 0.000000 7 H 1.106368 0.000000 8 C 1.558491 2.251290 0.000000 9 H 2.251271 2.466622 1.106371 0.000000 10 C 2.865162 3.906845 2.473680 3.457648 0.000000 11 C 2.473627 3.457621 2.865067 3.906721 1.340990 12 C 1.557701 2.219493 2.544314 3.366194 2.403101 13 C 2.544452 3.366403 1.557728 2.219485 1.514032 14 H 3.851052 4.919550 3.277908 4.211303 1.078736 15 H 3.277773 4.211171 3.850936 4.919412 2.163184 16 H 2.207051 2.541605 3.516534 4.280392 3.350862 17 H 3.516625 4.280570 2.207059 2.541626 2.186096 18 C 2.931935 3.405325 2.487851 2.790417 2.506056 19 H 3.315919 3.503295 2.714468 2.555798 3.465085 20 H 3.949867 4.475882 3.462076 3.782943 2.812252 21 C 2.487906 2.790607 2.931724 3.404980 2.889706 22 H 3.462087 3.783079 3.949663 4.475554 3.319409 23 H 2.714528 2.556025 3.315696 3.502895 3.889293 11 12 13 14 15 11 C 0.000000 12 C 1.514033 0.000000 13 C 2.403083 2.597006 0.000000 14 H 2.163183 3.442462 2.245421 0.000000 15 H 1.078738 2.245410 3.442447 2.621712 0.000000 16 H 2.186097 1.107124 3.703443 4.317381 2.455835 17 H 3.350849 3.703442 1.107123 2.455850 4.317372 18 C 2.889783 2.536138 1.556381 3.344463 3.903016 19 H 3.889352 3.295117 2.194347 4.265931 4.929355 20 H 3.319534 3.288595 2.188898 3.406540 4.205471 21 C 2.506061 1.556399 2.536041 3.902915 3.344512 22 H 2.812235 2.188875 3.288488 4.205301 3.406591 23 H 3.465082 2.194352 3.295034 4.929273 4.265963 16 17 18 19 20 16 H 0.000000 17 H 4.809293 0.000000 18 C 3.508934 2.210790 0.000000 19 H 4.207190 2.551591 1.103747 0.000000 20 H 4.184623 2.521280 1.104030 1.764743 0.000000 21 C 2.210781 3.508878 1.543855 2.193241 2.190802 22 H 2.521187 4.184581 2.190783 2.917298 2.319317 23 H 2.551586 4.207130 2.193230 2.326660 2.917286 21 22 23 21 C 0.000000 22 H 1.104031 0.000000 23 H 1.103745 1.764749 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0321911 1.1594246 1.0526661 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5256849776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000620 0.000000 0.000615 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113283331622 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 8 -0.001940875 -0.000293564 -0.000232231 2 6 -0.002361939 0.000000161 0.000125030 3 1 -0.000283803 0.000000173 -0.000000385 4 1 -0.000179444 0.000000362 0.000068766 5 8 -0.001953080 0.000285690 -0.000237160 6 6 0.000045458 -0.000204664 -0.001417626 7 1 -0.000016617 -0.000112610 -0.000151206 8 6 0.000054275 0.000196603 -0.001419220 9 1 -0.000015328 0.000111564 -0.000151248 10 6 -0.002078020 -0.000166643 -0.000249041 11 6 -0.002087297 0.000169917 -0.000242221 12 6 0.003185077 0.000954784 -0.000585629 13 6 0.003192400 -0.000951389 -0.000592691 14 1 -0.000983217 0.000159863 -0.000141757 15 1 -0.000984875 -0.000160148 -0.000140942 16 1 0.000420322 0.000071115 -0.000070585 17 1 0.000420198 -0.000070972 -0.000071044 18 6 0.002512173 -0.000244533 0.001960342 19 1 -0.000176726 -0.000043395 0.000315637 20 1 0.000450373 0.000117138 0.000480085 21 6 0.002508164 0.000252833 0.001959219 22 1 0.000448744 -0.000116427 0.000479010 23 1 -0.000175964 0.000044143 0.000314896 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192400 RMS 0.001031505 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 = 0.000000563 at pt 24 Maximum DWI gradient std dev = 0.022158764 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 = 0.25313 NET REACTION COORDINATE UP TO THIS POINT = 4.37413 # 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 8 0 1.677055 -1.156133 -0.260895 2 6 0 2.312249 -0.000321 0.315913 3 1 0 2.156492 -0.000520 1.403867 4 1 0 3.358389 -0.000374 -0.020607 5 8 0 1.677305 1.155865 -0.260427 6 6 0 0.388334 0.779071 -0.791497 7 1 0 0.374257 1.232067 -1.800793 8 6 0 0.388133 -0.778875 -0.791724 9 1 0 0.373853 -1.231559 -1.801159 10 6 0 -0.642770 -0.670694 1.465356 11 6 0 -0.642618 0.670514 1.465500 12 6 0 -0.775957 1.301577 0.095539 13 6 0 -0.776195 -1.301431 0.095253 14 1 0 -0.544533 -1.310083 2.328424 15 1 0 -0.544209 1.309698 2.328702 16 1 0 -0.764355 2.407703 0.141652 17 1 0 -0.764715 -2.407568 0.141117 18 6 0 -2.083060 -0.772485 -0.560704 19 1 0 -2.180311 -1.164654 -1.587222 20 1 0 -2.954254 -1.156422 -0.001098 21 6 0 -2.082900 0.772953 -0.560549 22 1 0 -2.954030 1.156943 -0.000880 23 1 0 -2.180058 1.165338 -1.586992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.439472 0.000000 3 H 2.082483 1.099047 0.000000 4 H 2.054362 1.098933 1.863782 0.000000 5 O 2.311998 1.439475 2.082480 2.054372 0.000000 6 C 2.384817 2.352713 2.924682 3.165917 1.444110 7 H 3.126031 3.123306 3.868524 3.686871 2.019027 8 C 1.444099 2.352706 2.924645 3.165929 2.384839 9 H 2.019019 3.123351 3.868521 3.686955 3.126122 10 C 2.932095 3.240795 2.879025 4.320496 3.420145 11 C 3.420229 3.240804 2.879080 4.320493 2.931968 12 C 3.490652 3.358649 3.465031 4.336056 2.483232 13 C 2.483221 3.358581 3.464895 4.336007 3.490627 14 H 3.415219 3.731873 3.140907 4.739840 4.209467 15 H 4.209554 3.731866 3.140983 4.739811 3.415023 16 H 4.338600 3.910810 3.990497 4.777256 2.773170 17 H 2.773074 3.910639 3.990222 4.777104 4.338520 18 C 3.791508 4.547904 4.735956 5.522429 4.236632 19 H 4.079030 5.016043 5.395339 5.872566 4.693229 20 H 4.638589 5.401214 5.424920 6.417654 5.183171 21 C 4.236558 4.547909 4.735994 5.522426 3.791548 22 H 5.183134 5.401233 5.424986 6.417663 4.638603 23 H 4.693089 5.016037 5.395380 5.872549 4.079107 6 7 8 9 10 6 C 0.000000 7 H 1.106383 0.000000 8 C 1.557946 2.249956 0.000000 9 H 2.249947 2.463626 1.106385 0.000000 10 C 2.873740 3.914406 2.483721 3.466729 0.000000 11 C 2.483683 3.466706 2.873715 3.914353 1.341209 12 C 1.554162 2.218986 2.543742 3.366943 2.404993 13 C 2.543805 3.367067 1.554173 2.218980 1.514204 14 H 3.868941 4.935294 3.299601 4.231200 1.078589 15 H 3.299521 4.231115 3.868909 4.935238 2.162645 16 H 2.202703 2.540010 3.514782 4.279516 3.353133 17 H 3.514820 4.279627 2.202701 2.540033 2.187512 18 C 2.927180 3.405063 2.481976 2.790322 2.487914 19 H 3.318009 3.509373 2.716348 2.563981 3.453442 20 H 3.942557 4.474680 3.455312 3.784463 2.780175 21 C 2.482010 2.790450 2.927049 3.404823 2.874437 22 H 3.455324 3.784551 3.942446 4.474456 3.291205 23 H 2.716368 2.564115 3.317834 3.509052 3.879574 11 12 13 14 15 11 C 0.000000 12 C 1.514204 0.000000 13 C 2.404992 2.603008 0.000000 14 H 2.162642 3.443849 2.245171 0.000000 15 H 1.078590 2.245170 3.443850 2.619781 0.000000 16 H 2.187514 1.107147 3.709442 4.318821 2.457084 17 H 3.353131 3.709442 1.107147 2.457084 4.318821 18 C 2.874478 2.537894 1.554978 3.317097 3.879719 19 H 3.879620 3.299422 2.195671 4.246080 4.912607 20 H 3.291240 3.285737 2.185005 3.355150 4.161493 21 C 2.487927 1.554990 2.537838 3.879662 3.317143 22 H 2.780200 2.184998 3.285697 4.161436 3.355224 23 H 3.453445 2.195671 3.299352 4.912548 4.246116 16 17 18 19 20 16 H 0.000000 17 H 4.815270 0.000000 18 C 3.513671 2.214516 0.000000 19 H 4.213748 2.556541 1.103173 0.000000 20 H 4.185572 2.525801 1.104330 1.764892 0.000000 21 C 2.214510 3.513639 1.545438 2.194964 2.189687 22 H 2.525746 4.185571 2.189677 2.916322 2.313365 23 H 2.556540 4.213694 2.194957 2.329992 2.916335 21 22 23 21 C 0.000000 22 H 1.104330 0.000000 23 H 1.103173 1.764895 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299304 1.1649345 1.0565965 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7808992991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000579 0.000001 0.000714 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113822688042 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=2.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.99D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000212727 -0.000045556 -0.000498698 2 6 -0.001090123 0.000000494 0.000535555 3 1 -0.000227441 0.000000113 0.000009953 4 1 -0.000065252 0.000000211 0.000173442 5 8 -0.000218562 0.000042489 -0.000501544 6 6 0.000223714 -0.000020490 -0.000962030 7 1 0.000011252 0.000005637 -0.000072319 8 6 0.000227763 0.000016401 -0.000962927 9 1 0.000011887 -0.000006046 -0.000072367 10 6 -0.001117909 -0.000106113 0.000066511 11 6 -0.001123487 0.000106896 0.000068950 12 6 0.001175488 0.000243205 -0.000121132 13 6 0.001177678 -0.000242412 -0.000123706 14 1 -0.000393093 0.000115279 -0.000148264 15 1 -0.000394331 -0.000115808 -0.000148546 16 1 0.000162471 0.000002182 -0.000011317 17 1 0.000162168 -0.000002288 -0.000011502 18 6 0.000750821 -0.000105383 0.001068871 19 1 -0.000053653 0.000008718 0.000153426 20 1 0.000148928 0.000027624 0.000168306 21 6 0.000749510 0.000110217 0.001068219 22 1 0.000148380 -0.000027114 0.000168066 23 1 -0.000053482 -0.000008256 0.000153052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177678 RMS 0.000444063 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 = 0.032253749 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 = 0.25500 NET REACTION COORDINATE UP TO THIS POINT = 4.62913 # 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 8 0 1.679380 -1.155064 -0.268243 2 6 0 2.300776 -0.000313 0.326135 3 1 0 2.117795 -0.000499 1.410189 4 1 0 3.354827 -0.000357 0.015138 5 8 0 1.679599 1.154785 -0.267802 6 6 0 0.390419 0.779067 -0.797979 7 1 0 0.374348 1.232953 -1.806723 8 6 0 0.390245 -0.778906 -0.798207 9 1 0 0.374002 -1.232492 -1.807084 10 6 0 -0.650866 -0.670747 1.465503 11 6 0 -0.650757 0.670558 1.465661 12 6 0 -0.768139 1.302465 0.094485 13 6 0 -0.768366 -1.302317 0.094182 14 1 0 -0.574145 -1.309733 2.330780 15 1 0 -0.573925 1.309331 2.331088 16 1 0 -0.751918 2.408540 0.140331 17 1 0 -0.752319 -2.408405 0.139774 18 6 0 -2.079193 -0.772944 -0.552216 19 1 0 -2.186528 -1.164974 -1.577420 20 1 0 -2.945599 -1.155611 0.015899 21 6 0 -2.079041 0.773456 -0.552064 22 1 0 -2.945395 1.156177 0.016093 23 1 0 -2.186261 1.165706 -1.577195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.439745 0.000000 3 H 2.083834 1.099388 0.000000 4 H 2.054453 1.098974 1.864515 0.000000 5 O 2.309849 1.439748 2.083830 2.054458 0.000000 6 C 2.383884 2.349581 2.909907 3.171179 1.443689 7 H 3.126124 3.127484 3.861287 3.704522 2.019423 8 C 1.443685 2.349570 2.909873 3.171185 2.383888 9 H 2.019415 3.127515 3.861278 3.704587 3.126190 10 C 2.944569 3.234166 2.849171 4.312605 3.430449 11 C 3.430576 3.234212 2.849258 4.312638 2.944474 12 C 3.487315 3.342025 3.428907 4.324637 2.478807 13 C 2.478809 3.341953 3.428780 4.324589 3.487250 14 H 3.443432 3.741437 3.131793 4.744838 4.231529 15 H 4.231684 3.741511 3.131943 4.744892 3.443324 16 H 4.333291 3.893075 3.956167 4.762752 2.765998 17 H 2.765954 3.892945 3.955947 4.762654 4.333205 18 C 3.788604 4.533495 4.697064 5.517912 4.233857 19 H 4.081578 5.011571 5.367402 5.882107 4.695031 20 H 4.633699 5.381023 5.377387 6.405465 5.177921 21 C 4.233848 4.533514 4.697113 5.517918 3.788613 22 H 5.177956 5.381069 5.377481 6.405495 4.633699 23 H 4.694945 5.011564 5.367439 5.882082 4.081606 6 7 8 9 10 6 C 0.000000 7 H 1.106271 0.000000 8 C 1.557972 2.250541 0.000000 9 H 2.250541 2.465445 1.106272 0.000000 10 C 2.882635 3.922066 2.493992 3.475017 0.000000 11 C 2.493970 3.475001 2.882660 3.922065 1.341305 12 C 1.553285 2.219167 2.543787 3.368450 2.405619 13 C 2.543795 3.368506 1.553286 2.219165 1.514335 14 H 3.883633 4.948114 3.316985 4.245807 1.078376 15 H 3.316956 4.245767 3.883663 4.948121 2.162374 16 H 2.200123 2.538011 3.513573 4.279864 3.353848 17 H 3.513575 4.279921 2.200120 2.538036 2.187992 18 C 2.927135 3.408413 2.481666 2.793572 2.474217 19 H 3.320765 3.515782 2.719555 2.571695 3.444110 20 H 3.941369 4.477638 3.454349 3.787998 2.757217 21 C 2.481680 2.793641 2.927078 3.408273 2.862862 22 H 3.454357 3.788040 3.941335 4.477512 3.271590 23 H 2.719549 2.571756 3.320651 3.515559 3.871435 11 12 13 14 15 11 C 0.000000 12 C 1.514334 0.000000 13 C 2.405624 2.604782 0.000000 14 H 2.162372 3.444158 2.245028 0.000000 15 H 1.078377 2.245030 3.444164 2.619063 0.000000 16 H 2.187993 1.107144 3.711181 4.319169 2.457510 17 H 3.353850 3.711180 1.107143 2.457506 4.319172 18 C 2.862858 2.538583 1.554456 3.296206 3.862012 19 H 3.871449 3.300810 2.196428 4.230220 4.898888 20 H 3.271545 3.284759 2.183574 3.317563 4.130481 21 C 2.474227 1.554458 2.538570 3.862017 3.296225 22 H 2.757253 2.183573 3.284776 4.130535 3.317609 23 H 3.444114 2.196427 3.300768 4.898876 4.230240 16 17 18 19 20 16 H 0.000000 17 H 4.816945 0.000000 18 C 3.516123 2.216794 0.000000 19 H 4.216489 2.559654 1.102838 0.000000 20 H 4.186990 2.528897 1.104467 1.764919 0.000000 21 C 2.216792 3.516116 1.546400 2.195546 2.189704 22 H 2.528871 4.187019 2.189701 2.915974 2.311788 23 H 2.559663 4.216450 2.195544 2.330681 2.915999 21 22 23 21 C 0.000000 22 H 1.104467 0.000000 23 H 1.102838 1.764920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281710 1.1669017 1.0586731 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8804350086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000820 0.000001 0.001004 Rot= 1.000000 0.000000 0.000157 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114009035625 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.90D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000302406 0.000196925 -0.000390729 2 6 -0.000456092 0.000000384 0.000505585 3 1 -0.000120623 0.000000090 -0.000160597 4 1 -0.000189380 0.000000056 0.000187047 5 8 0.000301798 -0.000196862 -0.000392383 6 6 0.000048583 0.000006392 -0.000127574 7 1 -0.000007305 0.000000404 -0.000007669 8 6 0.000049177 -0.000007179 -0.000127397 9 1 -0.000007172 -0.000000519 -0.000007665 10 6 -0.000101813 -0.000051638 0.000075767 11 6 -0.000102281 0.000051387 0.000076208 12 6 0.000131194 -0.000002190 0.000036227 13 6 0.000130974 0.000002107 0.000035649 14 1 -0.000050880 0.000052202 -0.000090603 15 1 -0.000051079 -0.000052654 -0.000091098 16 1 0.000015860 -0.000010193 0.000003697 17 1 0.000015735 0.000010043 0.000003617 18 6 0.000028542 -0.000020215 0.000178347 19 1 -0.000009878 0.000005709 0.000041761 20 1 0.000026825 0.000005144 0.000015762 21 6 0.000028549 0.000021205 0.000178542 22 1 0.000026729 -0.000005025 0.000015821 23 1 -0.000009869 -0.000005574 0.000041683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505585 RMS 0.000140062 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 = 0.000000238 at pt 15 Maximum DWI gradient std dev = 0.088560655 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 = 0.24015 NET REACTION COORDINATE UP TO THIS POINT = 4.86928 # 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 8 0 1.683190 -1.152451 -0.277320 2 6 0 2.284993 -0.000296 0.342963 3 1 0 2.063660 -0.000448 1.420172 4 1 0 3.349237 -0.000355 0.069162 5 8 0 1.683411 1.152181 -0.276943 6 6 0 0.390711 0.779392 -0.801520 7 1 0 0.372314 1.233780 -1.809832 8 6 0 0.390547 -0.779247 -0.801738 9 1 0 0.372016 -1.233350 -1.810175 10 6 0 -0.649272 -0.670788 1.465525 11 6 0 -0.649154 0.670568 1.465691 12 6 0 -0.765348 1.302444 0.094388 13 6 0 -0.765589 -1.302307 0.094067 14 1 0 -0.575847 -1.309792 2.330839 15 1 0 -0.575617 1.309345 2.331164 16 1 0 -0.748501 2.408501 0.140273 17 1 0 -0.748942 -2.408378 0.139681 18 6 0 -2.078512 -0.773007 -0.548259 19 1 0 -2.189309 -1.165000 -1.573015 20 1 0 -2.943008 -1.155599 0.022779 21 6 0 -2.078358 0.773543 -0.548087 22 1 0 -2.942794 1.156179 0.023013 23 1 0 -2.189052 1.165784 -1.572759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.440271 0.000000 3 H 2.086467 1.099712 0.000000 4 H 2.055015 1.098900 1.864922 0.000000 5 O 2.304632 1.440273 2.086467 2.055019 0.000000 6 C 2.382710 2.346500 2.888395 3.181033 1.444032 7 H 3.124274 3.133020 3.849272 3.730386 2.018758 8 C 1.444030 2.346494 2.888376 3.181036 2.382713 9 H 2.018754 3.133035 3.849265 3.730419 3.124310 10 C 2.951252 3.212415 2.794890 4.288051 3.435232 11 C 3.435305 3.212444 2.794941 4.288072 2.951202 12 C 3.487122 3.326185 3.385043 4.315986 2.481308 13 C 2.481312 3.326144 3.384973 4.315958 3.487085 14 H 3.454056 3.721671 3.083941 4.715516 4.238642 15 H 4.238731 3.721719 3.084031 4.715553 3.454002 16 H 4.332192 3.878850 3.917835 4.753852 2.768865 17 H 2.768846 3.878781 3.917717 4.753800 4.332147 18 C 3.790487 4.520126 4.650715 5.517124 4.234623 19 H 4.083532 5.004687 5.329455 5.893101 4.695433 20 H 4.635923 5.363697 5.324829 6.397585 5.178749 21 C 4.234621 4.520137 4.650744 5.517129 3.790488 22 H 5.178775 5.363727 5.324887 6.397606 4.635922 23 H 4.695385 5.004679 5.329474 5.893083 4.083540 6 7 8 9 10 6 C 0.000000 7 H 1.106119 0.000000 8 C 1.558639 2.251414 0.000000 9 H 2.251414 2.467130 1.106119 0.000000 10 C 2.885148 3.924153 2.496690 3.477027 0.000000 11 C 2.496680 3.477018 2.885165 3.924155 1.341356 12 C 1.553289 2.219244 2.544125 3.369156 2.405646 13 C 2.544126 3.369182 1.553289 2.219243 1.514345 14 H 3.887235 4.951154 3.320908 4.248799 1.078187 15 H 3.320895 4.248780 3.887256 4.951161 2.162333 16 H 2.199721 2.537540 3.513766 4.280524 3.353828 17 H 3.513765 4.280552 2.199720 2.537553 2.187925 18 C 2.927652 3.409590 2.482044 2.794537 2.471538 19 H 3.321501 3.517405 2.720171 2.573190 3.442192 20 H 3.941744 4.478723 3.454571 3.788820 2.752778 21 C 2.482048 2.794568 2.927625 3.409520 2.860597 22 H 3.454573 3.788837 3.941732 4.478660 3.267858 23 H 2.720162 2.573212 3.321438 3.517283 3.869766 11 12 13 14 15 11 C 0.000000 12 C 1.514345 0.000000 13 C 2.405648 2.604751 0.000000 14 H 2.162332 3.444039 2.244818 0.000000 15 H 1.078187 2.244818 3.444041 2.619137 0.000000 16 H 2.187925 1.107136 3.711135 4.319039 2.457241 17 H 3.353829 3.711135 1.107136 2.457240 4.319039 18 C 2.860589 2.538680 1.554511 3.291709 3.858233 19 H 3.869770 3.300936 2.196587 4.226619 4.895814 20 H 3.267820 3.284709 2.183520 3.309739 4.124213 21 C 2.471544 1.554512 2.538676 3.858244 3.291717 22 H 2.752802 2.183520 3.284725 4.124259 3.309765 23 H 3.442195 2.196586 3.300913 4.895814 4.226630 16 17 18 19 20 16 H 0.000000 17 H 4.816879 0.000000 18 C 3.516390 2.217082 0.000000 19 H 4.216775 2.560073 1.102750 0.000000 20 H 4.187180 2.529238 1.104452 1.764854 0.000000 21 C 2.217081 3.516389 1.546551 2.195617 2.189771 22 H 2.529225 4.187203 2.189771 2.915976 2.311779 23 H 2.560080 4.216752 2.195617 2.330784 2.915993 21 22 23 21 C 0.000000 22 H 1.104452 0.000000 23 H 1.102751 1.764854 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267688 1.1685197 1.0611590 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9887156201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000696 0.000000 0.000950 Rot= 1.000000 0.000000 0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056323685 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.10D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000125552 0.000214547 0.000147358 2 6 -0.000047368 0.000000582 0.000032668 3 1 0.000057099 0.000000152 -0.000372844 4 1 -0.000384287 0.000000114 0.000094246 5 8 0.000125779 -0.000215129 0.000146686 6 6 0.000032531 0.000007517 -0.000035244 7 1 -0.000004087 -0.000003688 -0.000000839 8 6 0.000032489 -0.000007510 -0.000035076 9 1 -0.000004032 0.000003642 -0.000000860 10 6 0.000015194 -0.000008181 -0.000003269 11 6 0.000015330 0.000007862 -0.000003184 12 6 0.000013884 0.000001333 -0.000009660 13 6 0.000013693 -0.000001420 -0.000009803 14 1 0.000001729 0.000000698 -0.000002412 15 1 0.000001751 -0.000000732 -0.000002396 16 1 0.000000594 -0.000000621 -0.000000556 17 1 0.000000559 0.000000601 -0.000000581 18 6 -0.000000881 -0.000001520 0.000021186 19 1 -0.000000905 0.000000869 0.000005002 20 1 0.000003559 0.000000732 0.000001518 21 6 -0.000000866 0.000001728 0.000021451 22 1 0.000003600 -0.000000747 0.000001548 23 1 -0.000000918 -0.000000828 0.000005060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384287 RMS 0.000083078 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 = 0.000000804 at pt 23 Maximum DWI gradient std dev = 0.431429282 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 = 0.25098 NET REACTION COORDINATE UP TO THIS POINT = 5.12026 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000313 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 8 0 1.711256 -1.164742 -0.247760 2 6 0 2.366907 -0.000326 0.324484 3 1 0 2.199561 -0.000590 1.409493 4 1 0 3.412543 -0.000459 -0.007543 5 8 0 1.711752 1.164531 -0.247270 6 6 0 0.597168 0.692881 -0.970906 7 1 0 0.243097 1.421310 -1.674797 8 6 0 0.597115 -0.692380 -0.971430 9 1 0 0.242448 -1.420643 -1.675133 10 6 0 -0.639576 -0.709706 1.445231 11 6 0 -0.639305 0.709504 1.445274 12 6 0 -1.040460 1.360599 0.299581 13 6 0 -1.040973 -1.360648 0.299574 14 1 0 -0.166209 -1.247084 2.261906 15 1 0 -0.165604 1.246679 2.261878 16 1 0 -0.875493 2.431248 0.185265 17 1 0 -0.875990 -2.431218 0.184910 18 6 0 -2.118148 -0.771008 -0.578451 19 1 0 -2.052317 -1.157074 -1.612156 20 1 0 -3.094079 -1.135907 -0.190109 21 6 0 -2.118016 0.771348 -0.578276 22 1 0 -3.093781 1.136349 -0.189642 23 1 0 -2.052296 1.157600 -1.611923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.453687 0.000000 3 H 2.083309 1.097839 0.000000 4 H 2.075485 1.097085 1.865293 0.000000 5 O 2.329273 1.453624 2.083345 2.075418 0.000000 6 C 2.283615 2.300119 2.952095 3.055344 1.410106 7 H 3.298422 3.244802 3.919489 3.853122 2.064150 8 C 1.410012 2.300108 2.952152 3.055237 2.283625 9 H 2.064043 3.244857 3.919407 3.853217 3.298601 10 C 2.932522 3.286068 2.926572 4.362712 3.450517 11 C 3.450260 3.285931 2.926546 4.362590 2.932443 12 C 3.774767 3.669181 3.685441 4.666481 2.812856 13 C 2.812955 3.669435 3.685477 4.666717 3.775323 14 H 3.135295 3.424134 2.806639 4.417232 3.954565 15 H 3.954218 3.423760 2.806465 4.416873 3.134811 16 H 4.450834 4.055256 4.107132 4.933319 2.912988 17 H 2.912903 4.055256 4.106893 4.933270 4.451134 18 C 3.863769 4.639500 4.815400 5.613219 4.303966 19 H 4.003263 4.961671 5.342872 5.811819 4.628280 20 H 4.805767 5.601493 5.645378 6.607474 5.328348 21 C 4.303604 4.639504 4.815453 5.613244 3.864102 22 H 5.327924 5.601381 5.645293 6.607401 4.805961 23 H 4.628016 4.961837 5.343093 5.812023 4.003796 6 7 8 9 10 6 C 0.000000 7 H 1.073050 0.000000 8 C 1.385261 2.255601 0.000000 9 H 2.255825 2.841953 1.073011 0.000000 10 C 3.055242 3.880066 2.714767 3.319649 0.000000 11 C 2.714233 3.319660 3.055236 3.879684 1.419210 12 C 2.177570 2.355710 2.917507 3.644263 2.399872 13 C 2.917980 3.645033 2.178386 2.355894 1.377452 14 H 3.846723 4.773414 3.368207 3.961994 1.086190 15 H 3.367404 3.961684 3.846554 4.772962 2.172327 16 H 2.554874 2.393961 3.641919 4.421305 3.392458 17 H 3.642266 4.421859 2.555527 2.394144 2.146603 18 C 3.109651 3.403484 2.744679 2.682750 2.507034 19 H 3.294435 3.452667 2.765132 2.310710 3.397586 20 H 4.192781 4.458744 3.798959 3.663166 2.980028 21 C 2.744547 2.683219 3.109503 3.402897 2.910994 22 H 3.798702 3.663556 4.192631 4.458174 3.479059 23 H 2.765235 2.311347 3.294243 3.452127 3.850818 11 12 13 14 15 11 C 0.000000 12 C 1.377484 0.000000 13 C 2.399895 2.721247 0.000000 14 H 2.172313 3.378616 2.151477 0.000000 15 H 1.086183 2.151502 3.378619 2.493764 0.000000 16 H 2.146581 1.089299 3.797226 4.283182 2.493887 17 H 3.392443 3.797114 1.089260 2.493967 4.283150 18 C 2.911075 2.544818 1.509605 3.479129 3.993866 19 H 3.850791 3.319227 2.172319 4.309740 4.934152 20 H 3.479359 3.269509 2.122626 3.820623 4.501658 21 C 2.507024 1.509628 2.544808 3.993777 3.479128 22 H 2.979866 2.122676 3.269303 4.501279 3.820516 23 H 3.397615 2.172295 3.319362 4.934205 4.309742 16 17 18 19 20 16 H 0.000000 17 H 4.862467 0.000000 18 C 3.518792 2.209519 0.000000 19 H 4.182307 2.497325 1.105408 0.000000 20 H 4.217538 2.595841 1.111937 1.762933 0.000000 21 C 2.209554 3.518737 1.542356 2.189071 2.177383 22 H 2.595789 4.217395 2.177394 2.892747 2.272257 23 H 2.497384 4.182334 2.189047 2.314674 2.892584 21 22 23 21 C 0.000000 22 H 1.111926 0.000000 23 H 1.105411 1.762959 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9492009 1.0784715 0.9918001 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9830399526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= 0.005468 -0.000005 -0.004294 Rot= 1.000000 0.000000 -0.000499 0.000000 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708799730080E-02 A.U. after 18 cycles NFock= 17 Conv=0.41D-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=2.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.41D-05 Max=5.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=1.14D-07 Max=9.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000256557 -0.000325647 0.000634233 2 6 0.000648636 -0.000013333 0.000363665 3 1 0.000018940 0.000001587 0.000020541 4 1 0.000044301 -0.000000908 0.000029125 5 8 0.000210399 0.000331611 0.000627586 6 6 0.007898157 -0.002384672 -0.007713981 7 1 -0.000612041 0.000123785 0.000969962 8 6 0.007878700 0.002376682 -0.007644901 9 1 -0.000615399 -0.000110607 0.000951904 10 6 -0.000533966 -0.002425494 -0.000824951 11 6 -0.000536092 0.002415120 -0.000829510 12 6 -0.008139637 0.003160186 0.006916838 13 6 -0.008131023 -0.003136936 0.006892253 14 1 0.000539583 0.000163435 -0.000259390 15 1 0.000531996 -0.000164011 -0.000254987 16 1 -0.000195212 0.000063159 0.000065854 17 1 -0.000199621 -0.000075643 0.000075984 18 6 0.000318299 0.000043841 0.000162550 19 1 0.000263109 -0.000028936 0.000065815 20 1 -0.000122448 0.000072414 -0.000231898 21 6 0.000339272 -0.000043777 0.000147007 22 1 -0.000121246 -0.000071426 -0.000229750 23 1 0.000258736 0.000029572 0.000066050 ------------------------------------------------------------------- Cartesian Forces: Max 0.008139637 RMS 0.002746970 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 = 0.000031698 at pt 13 Maximum DWI gradient std dev = 0.039992319 at pt 18 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.25769 # 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 8 0 1.711688 -1.165185 -0.246977 2 6 0 2.367946 -0.000337 0.325054 3 1 0 2.199945 -0.000567 1.409926 4 1 0 3.413551 -0.000461 -0.006920 5 8 0 1.712134 1.164973 -0.246488 6 6 0 0.610416 0.687866 -0.983445 7 1 0 0.230544 1.427365 -1.660376 8 6 0 0.610313 -0.687378 -0.983877 9 1 0 0.229921 -1.426517 -1.660869 10 6 0 -0.640645 -0.714169 1.443356 11 6 0 -0.640383 0.713954 1.443400 12 6 0 -1.053737 1.365436 0.311606 13 6 0 -1.054233 -1.365466 0.311566 14 1 0 -0.155564 -1.244607 2.257724 15 1 0 -0.155079 1.244184 2.257763 16 1 0 -0.880085 2.433410 0.187309 17 1 0 -0.880677 -2.433420 0.187064 18 6 0 -2.117803 -0.770954 -0.578153 19 1 0 -2.047121 -1.157390 -1.611203 20 1 0 -3.096957 -1.134565 -0.195076 21 6 0 -2.117646 0.771297 -0.577992 22 1 0 -3.096629 1.135023 -0.194590 23 1 0 -2.047133 1.157924 -1.610980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.454223 0.000000 3 H 2.083280 1.097803 0.000000 4 H 2.076186 1.097040 1.865554 0.000000 5 O 2.330157 1.454200 2.083303 2.076162 0.000000 6 C 2.277934 2.296674 2.954449 3.047124 1.408730 7 H 3.303452 3.247885 3.917178 3.860588 2.064712 8 C 1.408669 2.296650 2.954477 3.047039 2.277928 9 H 2.064707 3.247927 3.917155 3.860658 3.303520 10 C 2.931571 3.288126 2.929044 4.364537 3.452870 11 C 3.452647 3.288001 2.929015 4.364424 2.931463 12 C 3.789938 3.684214 3.695771 4.682286 2.828727 13 C 2.828851 3.684436 3.695811 4.682496 3.790425 14 H 3.125134 3.413433 2.795500 4.406257 3.945307 15 H 3.945073 3.413188 2.795420 4.406025 3.124745 16 H 4.455982 4.061011 4.111646 4.939309 2.918341 17 H 2.918419 4.061095 4.111496 4.939364 4.456351 18 C 3.863948 4.640214 4.815486 5.613898 4.304211 19 H 3.998727 4.957891 5.338823 5.807853 4.624696 20 H 4.809022 5.605549 5.649704 6.611226 5.330841 21 C 4.303874 4.640200 4.815516 5.613901 3.864206 22 H 5.330441 5.605413 5.649578 6.611126 4.809136 23 H 4.624508 4.958097 5.339068 5.808093 3.999247 6 7 8 9 10 6 C 0.000000 7 H 1.072099 0.000000 8 C 1.375244 2.252557 0.000000 9 H 2.252620 2.853883 1.072074 0.000000 10 C 3.069238 3.870180 2.730765 3.301748 0.000000 11 C 2.730340 3.301650 3.069145 3.869823 1.428123 12 C 2.214873 2.354130 2.943023 3.651498 2.403385 13 C 2.943515 3.652275 2.215556 2.354417 1.369741 14 H 3.850501 4.758154 3.377137 3.941708 1.086215 15 H 3.376523 3.941330 3.850324 4.757788 2.175817 16 H 2.576661 2.378984 3.651340 4.421189 3.397387 17 H 3.651832 4.421935 2.577367 2.379524 2.142828 18 C 3.120192 3.393900 2.759387 2.667180 2.504340 19 H 3.295687 3.445452 2.770633 2.293429 3.391895 20 H 4.205638 4.447792 3.816548 3.647178 2.982392 21 C 2.759289 2.667579 3.119974 3.393241 2.911012 22 H 3.816336 3.647476 4.205418 4.447179 3.483422 23 H 2.770798 2.294091 3.295515 3.444823 3.848624 11 12 13 14 15 11 C 0.000000 12 C 1.369762 0.000000 13 C 2.403395 2.730902 0.000000 14 H 2.175807 3.377338 2.147031 0.000000 15 H 1.086210 2.147049 3.377341 2.488791 0.000000 16 H 2.142837 1.089116 3.804895 4.282448 2.495331 17 H 3.397365 3.804835 1.089105 2.495336 4.282414 18 C 2.911082 2.547169 1.508717 3.480938 3.994433 19 H 3.848564 3.323952 2.173974 4.307458 4.931155 20 H 3.483731 3.268253 2.117245 3.831466 4.508827 21 C 2.504321 1.508738 2.547139 3.994361 3.480920 22 H 2.982189 2.117246 3.268030 4.508474 3.831275 23 H 3.391945 2.173990 3.324083 4.931233 4.307492 16 17 18 19 20 16 H 0.000000 17 H 4.866830 0.000000 18 C 3.519350 2.209034 0.000000 19 H 4.182160 2.494515 1.105225 0.000000 20 H 4.217960 2.597105 1.112521 1.762979 0.000000 21 C 2.209041 3.519320 1.542251 2.189140 2.176691 22 H 2.597060 4.217806 2.176687 2.891957 2.269588 23 H 2.494535 4.182264 2.189132 2.315314 2.891785 21 22 23 21 C 0.000000 22 H 1.112520 0.000000 23 H 1.105222 1.762988 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432317 1.0747281 0.9887356 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7353890574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000081 0.000002 0.000197 Rot= 1.000000 -0.000001 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940101089589E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-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=5.66D-04 Max=7.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.96D-05 Max=4.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.21D-06 Max=9.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.88D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.46D-07 Max=5.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.52D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.36D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.36D-09 Max=9.72D-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 8 0.000652498 -0.000539286 0.000988704 2 6 0.001062252 -0.000002163 0.000584471 3 1 0.000033311 0.000000558 0.000033344 4 1 0.000083439 0.000000245 0.000056167 5 8 0.000632342 0.000536222 0.000990252 6 6 0.012456181 -0.003657688 -0.012122046 7 1 -0.000829250 0.000272223 0.001219695 8 6 0.012428837 0.003655840 -0.012086653 9 1 -0.000828253 -0.000272545 0.001215589 10 6 -0.000821664 -0.003512747 -0.001264537 11 6 -0.000827840 0.003510118 -0.001261626 12 6 -0.012799152 0.004866589 0.010904842 13 6 -0.012784166 -0.004858772 0.010888745 14 1 0.000812057 0.000217207 -0.000356691 15 1 0.000809752 -0.000217624 -0.000354919 16 1 -0.000460848 0.000194019 0.000236376 17 1 -0.000463334 -0.000194846 0.000237468 18 6 0.000211050 0.000015283 0.000394775 19 1 0.000457767 -0.000025115 0.000099158 20 1 -0.000249666 0.000119250 -0.000446732 21 6 0.000216056 -0.000013148 0.000392092 22 1 -0.000249673 -0.000118710 -0.000447210 23 1 0.000458303 0.000025090 0.000098736 ------------------------------------------------------------------- Cartesian Forces: Max 0.012799152 RMS 0.004313188 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 = 0.000015790 at pt 45 Maximum DWI gradient std dev = 0.019618431 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 0.51540 # 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 8 0 1.712338 -1.165626 -0.246179 2 6 0 2.369102 -0.000339 0.325685 3 1 0 2.200403 -0.000562 1.410398 4 1 0 3.414714 -0.000458 -0.006160 5 8 0 1.712772 1.165412 -0.245689 6 6 0 0.623789 0.683879 -0.996339 7 1 0 0.220188 1.432551 -1.647704 8 6 0 0.623661 -0.683394 -0.996742 9 1 0 0.219584 -1.431692 -1.648216 10 6 0 -0.641538 -0.717846 1.442012 11 6 0 -0.641281 0.717630 1.442059 12 6 0 -1.067386 1.370561 0.323288 13 6 0 -1.067866 -1.370584 0.323232 14 1 0 -0.145309 -1.242194 2.253689 15 1 0 -0.144844 1.241765 2.253742 16 1 0 -0.886968 2.436321 0.191108 17 1 0 -0.887583 -2.436336 0.190871 18 6 0 -2.117750 -0.770955 -0.577654 19 1 0 -2.041008 -1.157589 -1.610074 20 1 0 -3.100637 -1.133054 -0.201266 21 6 0 -2.117590 0.771300 -0.577496 22 1 0 -3.100312 1.133517 -0.200788 23 1 0 -2.041012 1.158122 -1.609854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.454738 0.000000 3 H 2.083225 1.097753 0.000000 4 H 2.076850 1.097007 1.865794 0.000000 5 O 2.331038 1.454720 2.083244 2.076832 0.000000 6 C 2.273400 2.293910 2.957458 3.039414 1.407564 7 H 3.307765 3.250426 3.914978 3.866934 2.065144 8 C 1.407519 2.293893 2.957482 3.039347 2.273396 9 H 2.065143 3.250459 3.914958 3.866993 3.307815 10 C 2.931079 3.290130 2.931232 4.366351 3.455108 11 C 3.454898 3.290011 2.931207 4.366244 2.930967 12 C 3.805706 3.699840 3.706782 4.698664 2.845189 13 C 2.845306 3.700044 3.706814 4.698857 3.806165 14 H 3.115454 3.403185 2.784808 4.395746 3.936486 15 H 3.936274 3.402961 2.784742 4.395535 3.115080 16 H 4.463365 4.069080 4.117879 4.947855 2.926542 17 H 2.926655 4.069184 4.117754 4.947937 4.463745 18 C 3.864611 4.641305 4.815839 5.615018 4.304953 19 H 3.993480 4.953329 5.333998 5.803136 4.620471 20 H 4.813294 5.610594 5.655177 6.615937 5.334213 21 C 4.304626 4.641290 4.815866 5.615018 3.864855 22 H 5.333827 5.610463 5.655054 6.615840 4.813399 23 H 4.620287 4.953529 5.334236 5.803369 3.993983 6 7 8 9 10 6 C 0.000000 7 H 1.071298 0.000000 8 C 1.367273 2.250281 0.000000 9 H 2.250326 2.864243 1.071282 0.000000 10 C 3.084062 3.861751 2.747624 3.286429 0.000000 11 C 2.747240 3.286316 3.083942 3.861408 1.435476 12 C 2.252336 2.355100 2.969991 3.660019 2.407142 13 C 2.970485 3.660770 2.252959 2.355391 1.363631 14 H 3.855380 4.744335 3.386573 3.923509 1.086280 15 H 3.386009 3.923127 3.855189 4.743991 2.178459 16 H 2.600667 2.369510 3.664097 4.423697 3.402023 17 H 3.664622 4.424455 2.601363 2.370099 2.139883 18 C 3.131753 3.386207 2.774642 2.654394 2.502214 19 H 3.296789 3.438495 2.775157 2.277469 3.386314 20 H 4.219565 4.438737 3.834758 3.634104 2.986625 21 C 2.774569 2.654770 3.131511 3.385557 2.911134 22 H 3.834579 3.634378 4.219322 4.438136 3.488826 23 H 2.775332 2.278107 3.296600 3.437863 3.845994 11 12 13 14 15 11 C 0.000000 12 C 1.363646 0.000000 13 C 2.407152 2.741145 0.000000 14 H 2.178450 3.376857 2.143423 0.000000 15 H 1.086277 2.143437 3.376863 2.483959 0.000000 16 H 2.139892 1.088975 3.813489 4.282029 2.496431 17 H 3.402005 3.813440 1.088967 2.496431 4.282000 18 C 2.911200 2.549716 1.507783 3.482686 3.995023 19 H 3.845932 3.328269 2.174867 4.304591 4.927617 20 H 3.489122 3.267622 2.112741 3.843525 4.517028 21 C 2.502193 1.507799 2.549686 3.994955 3.482668 22 H 2.986426 2.112732 3.267408 4.516692 3.843335 23 H 3.386363 2.174883 3.328391 4.927695 4.304628 16 17 18 19 20 16 H 0.000000 17 H 4.872657 0.000000 18 C 3.520289 2.208492 0.000000 19 H 4.182374 2.491784 1.105109 0.000000 20 H 4.218379 2.598061 1.113036 1.762996 0.000000 21 C 2.208501 3.520260 1.542255 2.189222 2.175889 22 H 2.598032 4.218224 2.175883 2.890913 2.266571 23 H 2.491801 4.182480 2.189215 2.315711 2.890746 21 22 23 21 C 0.000000 22 H 1.113037 0.000000 23 H 1.105106 1.763005 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365601 1.0705857 0.9853947 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4437555869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000085 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124198528072E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=5.31D-04 Max=7.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.41D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.66D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.55D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=7.39D-08 Max=5.85D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.01D-08 Max=7.46D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.07D-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 8 0.001158953 -0.000633599 0.001184072 2 6 0.001361742 -0.000002078 0.000748489 3 1 0.000049655 0.000000428 0.000044062 4 1 0.000113717 0.000000194 0.000076685 5 8 0.001144079 0.000631064 0.001185579 6 6 0.014689738 -0.003244985 -0.014508620 7 1 -0.000761407 0.000308384 0.001165114 8 6 0.014663550 0.003240944 -0.014478781 9 1 -0.000759978 -0.000307768 0.001163447 10 6 -0.000805211 -0.003338701 -0.000937791 11 6 -0.000811116 0.003336753 -0.000934419 12 6 -0.015263307 0.005888236 0.012418221 13 6 -0.015246054 -0.005880616 0.012400796 14 1 0.000916986 0.000234656 -0.000389511 15 1 0.000915335 -0.000235252 -0.000388499 16 1 -0.000771030 0.000309415 0.000445949 17 1 -0.000772814 -0.000309797 0.000446575 18 6 -0.000158588 -0.000040596 0.000697593 19 1 0.000619987 -0.000013228 0.000129644 20 1 -0.000374118 0.000156699 -0.000646211 21 6 -0.000156396 0.000042949 0.000695468 22 1 -0.000374543 -0.000156217 -0.000647213 23 1 0.000620820 0.000013115 0.000129350 ------------------------------------------------------------------- Cartesian Forces: Max 0.015263307 RMS 0.005049887 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 = 0.000010619 at pt 45 Maximum DWI gradient std dev = 0.010441301 at pt 35 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 = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 0.77311 # 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 8 0 1.713269 -1.166060 -0.245372 2 6 0 2.370380 -0.000340 0.326382 3 1 0 2.200979 -0.000558 1.410923 4 1 0 3.416047 -0.000457 -0.005260 5 8 0 1.713695 1.165845 -0.244881 6 6 0 0.637256 0.680951 -1.009575 7 1 0 0.212483 1.436971 -1.637409 8 6 0 0.637106 -0.680470 -1.009954 9 1 0 0.211894 -1.436105 -1.637933 10 6 0 -0.642268 -0.720745 1.441214 11 6 0 -0.642017 0.720528 1.441264 12 6 0 -1.081322 1.375866 0.334609 13 6 0 -1.081787 -1.375882 0.334538 14 1 0 -0.135491 -1.239906 2.249835 15 1 0 -0.135041 1.239471 2.249896 16 1 0 -0.896511 2.440018 0.196839 17 1 0 -0.897143 -2.440036 0.196607 18 6 0 -2.118086 -0.771006 -0.576930 19 1 0 -2.033910 -1.157624 -1.608741 20 1 0 -3.105216 -1.131390 -0.208827 21 6 0 -2.117925 0.771353 -0.576773 22 1 0 -3.104898 1.131859 -0.208362 23 1 0 -2.033904 1.158155 -1.608525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.455198 0.000000 3 H 2.083163 1.097691 0.000000 4 H 2.077436 1.096999 1.866003 0.000000 5 O 2.331905 1.455186 2.083177 2.077421 0.000000 6 C 2.270080 2.291869 2.961165 3.032268 1.406627 7 H 3.311480 3.252516 3.913174 3.872070 2.065497 8 C 1.406595 2.291857 2.961186 3.032217 2.270079 9 H 2.065497 3.252540 3.913154 3.872119 3.311517 10 C 2.931114 3.292094 2.933196 4.368184 3.457268 11 C 3.457069 3.291982 2.933174 4.368081 2.931002 12 C 3.821976 3.715947 3.718399 4.715517 2.862173 13 C 2.862281 3.716132 3.718423 4.715694 3.822410 14 H 3.106352 3.393462 2.774679 4.385785 3.928197 15 H 3.928001 3.393254 2.774623 4.385587 3.105987 16 H 4.473287 4.079793 4.126118 4.959326 2.937994 17 H 2.938130 4.079910 4.126011 4.959426 4.473674 18 C 3.865912 4.642869 4.816583 5.616688 4.306297 19 H 3.987504 4.947906 5.328363 5.797604 4.615534 20 H 4.818748 5.616750 5.661985 6.621731 5.338585 21 C 4.305978 4.642853 4.816608 5.616686 3.866146 22 H 5.338214 5.616626 5.661870 6.621639 4.818851 23 H 4.615351 4.948100 5.328594 5.797827 3.987992 6 7 8 9 10 6 C 0.000000 7 H 1.070595 0.000000 8 C 1.361422 2.248903 0.000000 9 H 2.248932 2.873077 1.070583 0.000000 10 C 3.099726 3.855420 2.765257 3.274520 0.000000 11 C 2.764908 3.274399 3.099584 3.855085 1.441273 12 C 2.289814 2.359348 2.998226 3.670219 2.411041 13 C 2.998718 3.670947 2.290381 2.359635 1.359085 14 H 3.861423 4.732592 3.396483 3.908185 1.086379 15 H 3.395959 3.907803 3.861218 4.732260 2.180297 16 H 2.627202 2.366524 3.680459 4.429366 3.406396 17 H 3.681008 4.430132 2.627885 2.367145 2.137748 18 C 3.144403 3.381026 2.790482 2.645164 2.500694 19 H 3.297648 3.432059 2.778587 2.263192 3.380792 20 H 4.234605 4.432207 3.853584 3.624695 2.992888 21 C 2.790432 2.645524 3.144143 3.380383 2.911390 22 H 3.853436 3.624953 4.234345 4.431616 3.495395 23 H 2.778769 2.263808 3.297442 3.431422 3.842892 11 12 13 14 15 11 C 0.000000 12 C 1.359096 0.000000 13 C 2.411052 2.751748 0.000000 14 H 2.180288 3.377121 2.140637 0.000000 15 H 1.086376 2.140649 3.377128 2.479377 0.000000 16 H 2.137757 1.088832 3.822876 4.282030 2.497237 17 H 3.406380 3.822836 1.088826 2.497232 4.282005 18 C 2.911453 2.552419 1.506839 3.484415 3.995677 19 H 3.842831 3.332057 2.174973 4.301090 4.923500 20 H 3.495676 3.267691 2.109333 3.856950 4.526394 21 C 2.500673 1.506851 2.552389 3.995613 3.484398 22 H 2.992698 2.109316 3.267488 4.526077 3.856768 23 H 3.380840 2.174989 3.332171 4.923577 4.301128 16 17 18 19 20 16 H 0.000000 17 H 4.880054 0.000000 18 C 3.521596 2.207878 0.000000 19 H 4.182920 2.489197 1.105076 0.000000 20 H 4.218756 2.598561 1.113464 1.762993 0.000000 21 C 2.207888 3.521569 1.542360 2.189285 2.174985 22 H 2.598546 4.218604 2.174979 2.889604 2.263249 23 H 2.489211 4.183026 2.189278 2.315779 2.889443 21 22 23 21 C 0.000000 22 H 1.113466 0.000000 23 H 1.105073 1.763002 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9292291 1.0660176 0.9817706 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1050267308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000090 0.000000 0.000152 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157313225259E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=7.00D-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=4.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.44D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.22D-08 Max=5.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.88D-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 8 0.001636298 -0.000637712 0.001217832 2 6 0.001550420 -0.000001807 0.000846172 3 1 0.000061752 0.000000325 0.000051094 4 1 0.000136242 0.000000114 0.000095320 5 8 0.001625247 0.000635174 0.001219102 6 6 0.015451093 -0.002485993 -0.015433220 7 1 -0.000546443 0.000283049 0.000940452 8 6 0.015428109 0.002482327 -0.015407415 9 1 -0.000545387 -0.000282955 0.000939361 10 6 -0.000715329 -0.002778525 -0.000531101 11 6 -0.000721006 0.002776692 -0.000527339 12 6 -0.016171185 0.006184990 0.012706365 13 6 -0.016153769 -0.006177619 0.012689603 14 1 0.000908913 0.000226727 -0.000384264 15 1 0.000907786 -0.000227302 -0.000383539 16 1 -0.001060693 0.000399264 0.000653567 17 1 -0.001061888 -0.000399464 0.000653777 18 6 -0.000634542 -0.000096399 0.000976353 19 1 0.000736978 0.000006117 0.000156040 20 1 -0.000467752 0.000171631 -0.000803618 21 6 -0.000634343 0.000098830 0.000974616 22 1 -0.000468469 -0.000171193 -0.000804915 23 1 0.000737969 -0.000006272 0.000155759 ------------------------------------------------------------------- Cartesian Forces: Max 0.016171185 RMS 0.005287324 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 = 0.000006458 at pt 34 Maximum DWI gradient std dev = 0.007243744 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 = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 1.03084 # 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 8 0 1.714473 -1.166467 -0.244597 2 6 0 2.371770 -0.000342 0.327135 3 1 0 2.201640 -0.000555 1.411491 4 1 0 3.417554 -0.000456 -0.004185 5 8 0 1.714893 1.166250 -0.244106 6 6 0 0.650755 0.678831 -1.022997 7 1 0 0.207566 1.440613 -1.629752 8 6 0 0.650587 -0.678353 -1.023354 9 1 0 0.206987 -1.439745 -1.630283 10 6 0 -0.642886 -0.723014 1.440808 11 6 0 -0.642639 0.722795 1.440861 12 6 0 -1.095401 1.381148 0.345645 13 6 0 -1.095851 -1.381158 0.345560 14 1 0 -0.126285 -1.237782 2.246183 15 1 0 -0.125845 1.237341 2.246251 16 1 0 -0.908694 2.444393 0.204508 17 1 0 -0.909335 -2.444412 0.204276 18 6 0 -2.118833 -0.771097 -0.575991 19 1 0 -2.025902 -1.157462 -1.607188 20 1 0 -3.110556 -1.129719 -0.217646 21 6 0 -2.118673 0.771447 -0.575836 22 1 0 -3.110246 1.130192 -0.217194 23 1 0 -2.025886 1.157992 -1.606974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.455598 0.000000 3 H 2.083101 1.097620 0.000000 4 H 2.077947 1.097013 1.866168 0.000000 5 O 2.332717 1.455589 2.083112 2.077936 0.000000 6 C 2.267714 2.290420 2.965390 3.025655 1.405930 7 H 3.314558 3.254157 3.911835 3.875974 2.065751 8 C 1.405906 2.290413 2.965408 3.025617 2.267716 9 H 2.065750 3.254175 3.911815 3.876015 3.314586 10 C 2.931618 3.294036 2.934985 4.370042 3.459389 11 C 3.459200 3.293931 2.934966 4.369945 2.931506 12 C 3.838505 3.732310 3.730363 4.732650 2.879539 13 C 2.879636 3.732478 3.730378 4.732810 3.838916 14 H 3.097977 3.384417 2.765262 4.376520 3.920567 15 H 3.920381 3.384220 2.765212 4.376331 3.097619 16 H 4.485645 4.093069 4.136273 4.973657 2.952645 17 H 2.952796 4.093193 4.136178 4.973767 4.486035 18 C 3.867865 4.644914 4.817708 5.618936 4.308239 19 H 3.980847 4.941666 5.321933 5.791330 4.609900 20 H 4.825244 5.623894 5.669966 6.628501 5.343887 21 C 4.307928 4.644900 4.817734 5.618935 3.868093 22 H 5.343530 5.623780 5.669862 6.628417 4.825349 23 H 4.609715 4.941852 5.322156 5.791544 3.981320 6 7 8 9 10 6 C 0.000000 7 H 1.069991 0.000000 8 C 1.357183 2.248111 0.000000 9 H 2.248130 2.880358 1.069982 0.000000 10 C 3.115928 3.851349 2.783372 3.266127 0.000000 11 C 2.783056 3.266003 3.115767 3.851022 1.445809 12 C 2.327121 2.367161 3.027239 3.682111 2.414880 13 C 3.027727 3.682817 2.327640 2.367441 1.355691 14 H 3.868427 4.723148 3.406811 3.896004 1.086504 15 H 3.406321 3.895623 3.868209 4.722825 2.181527 16 H 2.656286 2.370256 3.700073 4.438212 3.410507 17 H 3.700639 4.438981 2.656953 2.370895 2.136169 18 C 3.157962 3.378492 2.806853 2.639708 2.499642 19 H 3.298143 3.426206 2.781007 2.250780 3.375168 20 H 4.250518 4.428384 3.872866 3.619081 3.000878 21 C 2.806824 2.640058 3.157687 3.377857 2.911737 22 H 3.872747 3.619331 4.250246 4.427802 3.503028 23 H 2.781193 2.251378 3.297921 3.425566 3.839251 11 12 13 14 15 11 C 0.000000 12 C 1.355699 0.000000 13 C 2.414892 2.762305 0.000000 14 H 2.181519 3.377872 2.138453 0.000000 15 H 1.086502 2.138462 3.377880 2.475123 0.000000 16 H 2.136177 1.088701 3.832722 4.282407 2.497707 17 H 3.410494 3.832690 1.088696 2.497700 4.282385 18 C 2.911796 2.555188 1.505963 3.486074 3.996358 19 H 3.839190 3.335255 2.174456 4.296913 4.918769 20 H 3.503293 3.268424 2.107002 3.871434 4.536767 21 C 2.499622 1.505971 2.555160 3.996298 3.486057 22 H 3.000700 2.106980 3.268234 4.536469 3.871265 23 H 3.375214 2.174471 3.335361 4.918845 4.296952 16 17 18 19 20 16 H 0.000000 17 H 4.888805 0.000000 18 C 3.523208 2.207190 0.000000 19 H 4.183749 2.486839 1.105115 0.000000 20 H 4.219086 2.598424 1.113793 1.762972 0.000000 21 C 2.207201 3.523184 1.542544 2.189287 2.174066 22 H 2.598420 4.218938 2.174060 2.888121 2.259911 23 H 2.486848 4.183854 2.189281 2.315454 2.887969 21 22 23 21 C 0.000000 22 H 1.113795 0.000000 23 H 1.105112 1.762980 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215079 1.0610838 0.9779197 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7287371975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190969787388E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=6.61D-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=3.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.02D-06 Max=7.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.22D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.47D-08 Max=2.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.29D-09 Max=5.52D-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 8 0.002031689 -0.000575258 0.001124727 2 6 0.001655919 -0.000001566 0.000895991 3 1 0.000067276 0.000000249 0.000054755 4 1 0.000152268 0.000000039 0.000113122 5 8 0.002023413 0.000572652 0.001125611 6 6 0.015360319 -0.001767292 -0.015416446 7 1 -0.000286114 0.000232750 0.000651353 8 6 0.015340985 0.001764188 -0.015394414 9 1 -0.000285345 -0.000232863 0.000650640 10 6 -0.000622186 -0.002166070 -0.000198989 11 6 -0.000627615 0.002164249 -0.000195160 12 6 -0.016127558 0.005981708 0.012363527 13 6 -0.016111134 -0.005974873 0.012348130 14 1 0.000836823 0.000205035 -0.000357544 15 1 0.000835994 -0.000205575 -0.000356993 16 1 -0.001299831 0.000456091 0.000831074 17 1 -0.001300574 -0.000456129 0.000831011 18 6 -0.001108809 -0.000135276 0.001198669 19 1 0.000811576 0.000027770 0.000179009 20 1 -0.000524481 0.000164753 -0.000911254 21 6 -0.001109883 0.000137721 0.001197124 22 1 -0.000525331 -0.000164353 -0.000912682 23 1 0.000812598 -0.000027950 0.000178742 ------------------------------------------------------------------- Cartesian Forces: Max 0.016127558 RMS 0.005234984 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 = 0.000003902 at pt 34 Maximum DWI gradient std dev = 0.005246191 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 = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 1.28857 # 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 8 0 1.715942 -1.166827 -0.243897 2 6 0 2.373264 -0.000343 0.327939 3 1 0 2.202338 -0.000553 1.412092 4 1 0 3.419237 -0.000456 -0.002895 5 8 0 1.716357 1.166608 -0.243405 6 6 0 0.664256 0.677304 -1.036470 7 1 0 0.205395 1.443520 -1.624812 8 6 0 0.664073 -0.676829 -1.036809 9 1 0 0.204824 -1.442651 -1.625349 10 6 0 -0.643431 -0.724783 1.440676 11 6 0 -0.643189 0.724562 1.440732 12 6 0 -1.109527 1.386249 0.356453 13 6 0 -1.109963 -1.386253 0.356355 14 1 0 -0.117823 -1.235851 2.242764 15 1 0 -0.117391 1.235405 2.242837 16 1 0 -0.923400 2.449307 0.214029 17 1 0 -0.924048 -2.449327 0.213797 18 6 0 -2.119995 -0.771214 -0.574857 19 1 0 -2.017092 -1.157089 -1.605396 20 1 0 -3.116491 -1.128178 -0.227557 21 6 0 -2.119836 0.771566 -0.574703 22 1 0 -3.116191 1.128655 -0.227120 23 1 0 -2.017065 1.157617 -1.605186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.455937 0.000000 3 H 2.083045 1.097545 0.000000 4 H 2.078394 1.097047 1.866289 0.000000 5 O 2.333436 1.455931 2.083055 2.078385 0.000000 6 C 2.266061 2.289437 2.969956 3.019529 1.405449 7 H 3.317015 3.255400 3.910999 3.878719 2.065906 8 C 1.405431 2.289433 2.969971 3.019502 2.266065 9 H 2.065905 3.255413 3.910979 3.878755 3.317037 10 C 2.932547 3.295974 2.936619 4.371936 3.461516 11 C 3.461334 3.295874 2.936604 4.371845 2.932437 12 C 3.855113 3.748770 3.742465 4.749925 2.897187 13 C 2.897273 3.748923 3.742470 4.750068 3.855502 14 H 3.090460 3.376174 2.756651 4.368064 3.913702 15 H 3.913525 3.375984 2.756605 4.367883 3.090108 16 H 4.500250 4.108741 4.148181 4.990681 2.970333 17 H 2.970494 4.108870 4.148095 4.990797 4.500640 18 C 3.870460 4.647436 4.819176 5.621771 4.310756 19 H 3.973577 4.934680 5.314734 5.784417 4.603610 20 H 4.832615 5.631873 5.678902 6.636111 5.350020 21 C 4.310452 4.647424 4.819203 5.621772 3.870684 22 H 5.349676 5.631770 5.678810 6.636037 4.832724 23 H 4.603421 4.934858 5.314950 5.784622 3.974037 6 7 8 9 10 6 C 0.000000 7 H 1.069480 0.000000 8 C 1.354132 2.247668 0.000000 9 H 2.247680 2.886171 1.069473 0.000000 10 C 3.132434 3.849579 2.801749 3.261193 0.000000 11 C 2.801460 3.261067 3.132258 3.849259 1.449346 12 C 2.364137 2.378595 3.056652 3.695637 2.418520 13 C 3.057136 3.696323 2.364612 2.378864 1.353124 14 H 3.876233 4.716104 3.417523 3.887050 1.086646 15 H 3.417060 3.886671 3.876003 4.715789 2.182319 16 H 2.687824 2.380572 3.722551 4.450117 3.414365 17 H 3.723129 4.450885 2.688474 2.381219 2.134954 18 C 3.172278 3.378594 2.823711 2.638019 2.498954 19 H 3.298227 3.420964 2.782550 2.240280 3.369330 20 H 4.267101 4.427288 3.892463 3.617160 3.010274 21 C 2.823700 2.638361 3.171992 3.377966 2.912144 22 H 3.892370 3.617404 4.266821 4.426714 3.511597 23 H 2.782737 2.240861 3.297990 3.420320 3.835045 11 12 13 14 15 11 C 0.000000 12 C 1.353130 0.000000 13 C 2.418531 2.772502 0.000000 14 H 2.182312 3.378913 2.136703 0.000000 15 H 1.086644 2.136710 3.378920 2.471256 0.000000 16 H 2.134962 1.088586 3.842731 4.283119 2.497853 17 H 3.414356 3.842706 1.088583 2.497845 4.283100 18 C 2.912199 2.557935 1.505189 3.487631 3.997042 19 H 3.834986 3.337827 2.173446 4.292058 4.913429 20 H 3.511845 3.269757 2.105638 3.886655 4.547963 21 C 2.498935 1.505195 2.557908 3.996986 3.487616 22 H 3.010109 2.105614 3.269580 4.547683 3.886500 23 H 3.369375 2.173460 3.337926 4.913504 4.292097 16 17 18 19 20 16 H 0.000000 17 H 4.898633 0.000000 18 C 3.525044 2.206428 0.000000 19 H 4.184801 2.484771 1.105214 0.000000 20 H 4.219365 2.597505 1.114021 1.762939 0.000000 21 C 2.206439 3.525023 1.542780 2.189198 2.173214 22 H 2.597511 4.219224 2.173207 2.886570 2.256833 23 H 2.484776 4.184904 2.189192 2.314705 2.886426 21 22 23 21 C 0.000000 22 H 1.114024 0.000000 23 H 1.105211 1.762947 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9136135 1.0558380 0.9738898 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3235574363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223835769286E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=6.27D-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=4.47D-06 Max=7.14D-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=2.27D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002332221 -0.000472182 0.000940093 2 6 0.001699614 -0.000001323 0.000912812 3 1 0.000065227 0.000000191 0.000055619 4 1 0.000162988 -0.000000018 0.000130434 5 8 0.002326050 0.000469522 0.000940517 6 6 0.014797007 -0.001212831 -0.014816933 7 1 -0.000038259 0.000178472 0.000362757 8 6 0.014781330 0.001210344 -0.014798538 9 1 -0.000037720 -0.000178677 0.000362312 10 6 -0.000551506 -0.001635097 0.000027627 11 6 -0.000556687 0.001633299 0.000031300 12 6 -0.015532634 0.005472299 0.011707035 13 6 -0.015517790 -0.005466203 0.011693361 14 1 0.000733059 0.000176771 -0.000319431 15 1 0.000732400 -0.000177257 -0.000318989 16 1 -0.001475398 0.000480346 0.000964936 17 1 -0.001475784 -0.000480249 0.000964674 18 6 -0.001522469 -0.000152223 0.001353305 19 1 0.000848059 0.000048101 0.000198660 20 1 -0.000546787 0.000141966 -0.000970202 21 6 -0.001524304 0.000154639 0.001351885 22 1 -0.000547664 -0.000141598 -0.000971648 23 1 0.000849046 -0.000048291 0.000198415 ------------------------------------------------------------------- Cartesian Forces: Max 0.015532634 RMS 0.005018989 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 = 0.000002354 at pt 34 Maximum DWI gradient std dev = 0.003931705 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 = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 1.54633 # 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 8 0 1.717664 -1.167126 -0.243314 2 6 0 2.374851 -0.000344 0.328788 3 1 0 2.203008 -0.000551 1.412717 4 1 0 3.421096 -0.000456 -0.001352 5 8 0 1.718075 1.166905 -0.242822 6 6 0 0.677747 0.676201 -1.049882 7 1 0 0.205794 1.445773 -1.622502 8 6 0 0.677550 -0.675728 -1.050206 9 1 0 0.205228 -1.444905 -1.623042 10 6 0 -0.643940 -0.726164 1.440734 11 6 0 -0.643702 0.725942 1.440794 12 6 0 -1.123640 1.391053 0.367070 13 6 0 -1.124063 -1.391052 0.366960 14 1 0 -0.110192 -1.234135 2.239608 15 1 0 -0.109766 1.233683 2.239686 16 1 0 -0.940426 2.454600 0.225246 17 1 0 -0.941076 -2.454619 0.225010 18 6 0 -2.121560 -0.771341 -0.573550 19 1 0 -2.007614 -1.156507 -1.603350 20 1 0 -3.122853 -1.126876 -0.238360 21 6 0 -2.121402 0.771695 -0.573397 22 1 0 -3.122563 1.127357 -0.237939 23 1 0 -2.007576 1.157033 -1.603143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.456220 0.000000 3 H 2.083002 1.097467 0.000000 4 H 2.078785 1.097097 1.866368 0.000000 5 O 2.334031 1.456216 2.083009 2.078779 0.000000 6 C 2.264913 2.288800 2.974695 3.013843 1.405140 7 H 3.318908 3.256316 3.910662 3.880448 2.065981 8 C 1.405127 2.288798 2.974706 3.013824 2.264919 9 H 2.065980 3.256326 3.910642 3.880479 3.318925 10 C 2.933877 3.297929 2.938097 4.373875 3.463695 11 C 3.463521 3.297835 2.938085 4.373789 2.933770 12 C 3.871673 3.765221 3.754534 4.767249 2.915057 13 C 2.915131 3.765358 3.754531 4.767377 3.872044 14 H 3.083902 3.368815 2.748886 4.360489 3.907687 15 H 3.907515 3.368632 2.748843 4.360314 3.083555 16 H 4.516845 4.126565 4.161614 5.010142 2.990798 17 H 2.990964 4.126695 4.161534 5.010260 4.517232 18 C 3.873673 4.650415 4.820920 5.625186 4.313812 19 H 3.965792 4.927055 5.306811 5.777002 4.596742 20 H 4.840687 5.640522 5.688538 6.644416 5.356868 21 C 4.313515 4.650406 4.820949 5.625188 3.873894 22 H 5.356536 5.640431 5.688458 6.644352 4.840802 23 H 4.596549 4.927226 5.307018 5.777197 3.966239 6 7 8 9 10 6 C 0.000000 7 H 1.069053 0.000000 8 C 1.351929 2.247408 0.000000 9 H 2.247416 2.890678 1.069048 0.000000 10 C 3.149071 3.850036 2.820223 3.259509 0.000000 11 C 2.819959 3.259384 3.148883 3.849721 1.452107 12 C 2.400783 2.393489 3.086185 3.710673 2.421874 13 C 3.086664 3.711341 2.401219 2.393747 1.351141 14 H 3.884710 4.711438 3.428590 3.881234 1.086794 15 H 3.428151 3.880858 3.884470 4.711128 2.182812 16 H 2.721606 2.397025 3.747477 4.464845 3.417979 17 H 3.748062 4.465610 2.722238 2.397672 2.133971 18 C 3.187223 3.381194 2.841014 2.639899 2.498548 19 H 3.297925 3.416344 2.783383 2.231643 3.363220 20 H 4.284182 4.428800 3.912249 3.618648 3.020751 21 C 2.841020 2.640236 3.186929 3.380574 2.912594 22 H 3.912180 3.618890 4.283895 4.428232 3.520946 23 H 2.783570 2.232209 3.297675 3.415697 3.830291 11 12 13 14 15 11 C 0.000000 12 C 1.351145 0.000000 13 C 2.421885 2.782105 0.000000 14 H 2.182806 3.380101 2.135267 0.000000 15 H 1.086792 2.135274 3.380108 2.467818 0.000000 16 H 2.133977 1.088492 3.852642 4.284123 2.497719 17 H 3.417972 3.852623 1.088489 2.497710 4.284107 18 C 2.912645 2.560578 1.504527 3.489074 3.997716 19 H 3.830232 3.339765 2.172049 4.286556 4.907521 20 H 3.521176 3.271600 2.105081 3.902301 4.559785 21 C 2.498531 1.504531 2.560553 3.997664 3.489061 22 H 3.020601 2.105057 3.271436 4.559525 3.902163 23 H 3.363264 2.172061 3.339856 4.907595 4.286594 16 17 18 19 20 16 H 0.000000 17 H 4.909220 0.000000 18 C 3.527018 2.205598 0.000000 19 H 4.186019 2.483042 1.105362 0.000000 20 H 4.219585 2.595720 1.114157 1.762905 0.000000 21 C 2.205608 3.527000 1.543036 2.188998 2.172493 22 H 2.595735 4.219451 2.172487 2.885047 2.254234 23 H 2.483042 4.186120 2.188992 2.313540 2.884912 21 22 23 21 C 0.000000 22 H 1.114160 0.000000 23 H 1.105359 1.762912 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9057153 1.0503281 0.9697198 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8970984770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255180307886E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-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=4.01D-06 Max=6.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.35D-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 8 0.002548156 -0.000353052 0.000697612 2 6 0.001697677 -0.000001098 0.000907900 3 1 0.000055907 0.000000151 0.000054324 4 1 0.000169467 -0.000000056 0.000147324 5 8 0.002543603 0.000350403 0.000697549 6 6 0.013984798 -0.000819862 -0.013880292 7 1 0.000170061 0.000130348 0.000109746 8 6 0.013972500 0.000817929 -0.013865366 9 1 0.000170428 -0.000130577 0.000109495 10 6 -0.000507626 -0.001214694 0.000169838 11 6 -0.000512551 0.001212952 0.000173212 12 6 -0.014643570 0.004809275 0.010901111 13 6 -0.014630517 -0.004803999 0.010889262 14 1 0.000618633 0.000146519 -0.000276415 15 1 0.000618067 -0.000146939 -0.000276042 16 1 -0.001585926 0.000476090 0.001051939 17 1 -0.001586040 -0.000475890 0.001051536 18 6 -0.001850493 -0.000149569 0.001442118 19 1 0.000851893 0.000064708 0.000214816 20 1 -0.000541871 0.000111023 -0.000986838 21 6 -0.001852698 0.000151919 0.001440798 22 1 -0.000542704 -0.000110680 -0.000988225 23 1 0.000852807 -0.000064898 0.000214599 ------------------------------------------------------------------- Cartesian Forces: Max 0.014643570 RMS 0.004715963 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 = 0.000001402 at pt 34 Maximum DWI gradient std dev = 0.003071789 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 1.80409 # 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 8 0 1.719634 -1.167355 -0.242887 2 6 0 2.376524 -0.000345 0.329682 3 1 0 2.203575 -0.000549 1.413356 4 1 0 3.423132 -0.000457 0.000491 5 8 0 1.720042 1.167132 -0.242395 6 6 0 0.691225 0.675398 -1.063147 7 1 0 0.208513 1.447473 -1.622619 8 6 0 0.691017 -0.674927 -1.063457 9 1 0 0.207951 -1.446607 -1.623161 10 6 0 -0.644442 -0.727247 1.440927 11 6 0 -0.644210 0.727023 1.440990 12 6 0 -1.137710 1.395485 0.377520 13 6 0 -1.138121 -1.395479 0.377399 14 1 0 -0.103433 -1.232645 2.236738 15 1 0 -0.103014 1.232189 2.236820 16 1 0 -0.959507 2.460108 0.237953 17 1 0 -0.960158 -2.460124 0.237711 18 6 0 -2.123506 -0.771465 -0.572095 19 1 0 -1.997623 -1.155737 -1.601039 20 1 0 -3.129495 -1.125877 -0.249848 21 6 0 -2.123351 0.771821 -0.571944 22 1 0 -3.129215 1.126363 -0.249443 23 1 0 -1.997575 1.156261 -1.600835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.456452 0.000000 3 H 2.082972 1.097388 0.000000 4 H 2.079132 1.097157 1.866415 0.000000 5 O 2.334486 1.456449 2.082977 2.079127 0.000000 6 C 2.264109 2.288413 2.979458 3.008558 1.404955 7 H 3.320312 3.256982 3.910778 3.881335 2.065994 8 C 1.404946 2.288412 2.979466 3.008545 2.264115 9 H 2.065992 3.256989 3.910758 3.881363 3.320326 10 C 2.935605 3.299922 2.939396 4.375869 3.465981 11 C 3.465813 3.299834 2.939388 4.375789 2.935501 12 C 3.888118 3.781597 3.766438 4.784567 2.933119 13 C 2.933182 3.781720 3.766426 4.784681 3.888472 14 H 3.078372 3.362382 2.741953 4.353820 3.902575 15 H 3.902409 3.362205 2.741913 4.353652 3.078031 16 H 4.535139 4.146245 4.176301 5.031728 3.013719 17 H 3.013886 4.146374 4.176225 5.031845 4.535522 18 C 3.877477 4.653826 4.822857 5.629165 4.317374 19 H 3.957614 4.918920 5.298216 5.769241 4.589408 20 H 4.849311 5.649684 5.698618 6.653281 5.364322 21 C 4.317083 4.653820 4.822888 5.629170 3.877698 22 H 5.364002 5.649604 5.698550 6.653228 4.849434 23 H 4.589210 4.919083 5.298416 5.769428 3.958049 6 7 8 9 10 6 C 0.000000 7 H 1.068700 0.000000 8 C 1.350325 2.247232 0.000000 9 H 2.247237 2.894080 1.068696 0.000000 10 C 3.165723 3.852564 2.838684 3.260780 0.000000 11 C 2.838441 3.260656 3.165525 3.852254 1.454270 12 C 2.437016 2.411550 3.115648 3.727065 2.424899 13 C 3.116121 3.727716 2.437418 2.411796 1.349572 14 H 3.893758 4.709032 3.439985 3.878345 1.086938 15 H 3.439566 3.877972 3.893509 4.708726 2.183112 16 H 2.757347 2.418972 3.774433 4.482089 3.421351 17 H 3.775023 4.482849 2.757961 2.419616 2.133136 18 C 3.202695 3.386089 2.858723 2.645042 2.498368 19 H 3.297315 3.412360 2.783695 2.224781 3.356822 20 H 4.301622 4.432711 3.932128 3.623175 3.032015 21 C 2.858743 2.645375 3.202395 3.385475 2.913078 22 H 3.932079 3.623417 4.301330 4.432150 3.530909 23 H 2.783879 2.225332 3.297052 3.411710 3.825034 11 12 13 14 15 11 C 0.000000 12 C 1.349575 0.000000 13 C 2.424910 2.790963 0.000000 14 H 2.183107 3.381345 2.134066 0.000000 15 H 1.086937 2.134071 3.381351 2.464834 0.000000 16 H 2.133142 1.088420 3.862240 4.285374 2.497366 17 H 3.421346 3.862226 1.088418 2.497357 4.285360 18 C 2.913124 2.563051 1.503966 3.490405 3.998378 19 H 3.824977 3.341089 2.170353 4.280467 4.901112 20 H 3.531121 3.273845 2.105159 3.918107 4.572044 21 C 2.498353 1.503970 2.563029 3.998331 3.490395 22 H 3.031878 2.105137 3.273694 4.571802 3.917984 23 H 3.356864 2.170364 3.341174 4.901185 4.280505 16 17 18 19 20 16 H 0.000000 17 H 4.920232 0.000000 18 C 3.529041 2.204707 0.000000 19 H 4.187351 2.481685 1.105548 0.000000 20 H 4.219726 2.593058 1.114210 1.762879 0.000000 21 C 2.204717 3.529026 1.543286 2.188680 2.171942 22 H 2.593080 4.219599 2.171936 2.883625 2.252241 23 H 2.481681 4.187449 2.188674 2.311998 2.883498 21 22 23 21 C 0.000000 22 H 1.114213 0.000000 23 H 1.105545 1.762885 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979344 1.0445927 0.9654375 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4554371908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284621654442E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.21D-07 Max=8.45D-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 8 0.002698200 -0.000237380 0.000426013 2 6 0.001661887 -0.000000896 0.000889024 3 1 0.000040436 0.000000122 0.000051414 4 1 0.000172574 -0.000000078 0.000163773 5 8 0.002694915 0.000234830 0.000425498 6 6 0.013053318 -0.000551936 -0.012771736 7 1 0.000330594 0.000091975 -0.000092825 8 6 0.013043966 0.000550442 -0.012759982 9 1 0.000330843 -0.000092194 -0.000092949 10 6 -0.000489243 -0.000895790 0.000255858 11 6 -0.000493893 0.000894141 0.000258876 12 6 -0.013618169 0.004098492 0.010036544 13 6 -0.013606900 -0.004094033 0.010026458 14 1 0.000506495 0.000117208 -0.000232920 15 1 0.000505972 -0.000117559 -0.000232597 16 1 -0.001636519 0.000449289 0.001095104 17 1 -0.001636436 -0.000449017 0.001094612 18 6 -0.002088970 -0.000133098 0.001473690 19 1 0.000829091 0.000076360 0.000227286 20 1 -0.000518035 0.000078837 -0.000969710 21 6 -0.002091257 0.000135341 0.001472455 22 1 -0.000518783 -0.000078517 -0.000970989 23 1 0.000829910 -0.000076541 0.000227102 ------------------------------------------------------------------- Cartesian Forces: Max 0.013618169 RMS 0.004372912 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 = 0.000000805 at pt 34 Maximum DWI gradient std dev = 0.002550803 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 2.06187 # 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 8 0 1.721855 -1.167514 -0.242649 2 6 0 2.378274 -0.000346 0.330621 3 1 0 2.203956 -0.000548 1.413996 4 1 0 3.425344 -0.000458 0.002681 5 8 0 1.722261 1.167289 -0.242158 6 6 0 0.704694 0.674807 -1.076203 7 1 0 0.213274 1.448726 -1.624889 8 6 0 0.704477 -0.674337 -1.076502 9 1 0 0.212715 -1.447862 -1.625432 10 6 0 -0.644969 -0.728098 1.441222 11 6 0 -0.644742 0.727873 1.441288 12 6 0 -1.151729 1.399501 0.387819 13 6 0 -1.152129 -1.399491 0.387687 14 1 0 -0.097548 -1.231384 2.234168 15 1 0 -0.097135 1.230924 2.234253 16 1 0 -0.980349 2.465667 0.251924 17 1 0 -0.980998 -2.465680 0.251675 18 6 0 -2.125810 -0.771574 -0.570517 19 1 0 -1.987282 -1.154809 -1.598454 20 1 0 -3.136299 -1.125202 -0.261822 21 6 0 -2.125657 0.771932 -0.570368 22 1 0 -3.136029 1.125692 -0.261431 23 1 0 -1.987225 1.155331 -1.598253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.456641 0.000000 3 H 2.082955 1.097310 0.000000 4 H 2.079443 1.097224 1.866440 0.000000 5 O 2.334802 1.456640 2.082959 2.079440 0.000000 6 C 2.263531 2.288199 2.984122 3.003650 1.404853 7 H 3.321312 3.257461 3.911270 3.881561 2.065961 8 C 1.404845 2.288199 2.984126 3.003642 2.263537 9 H 2.065959 3.257467 3.911251 3.881587 3.321324 10 C 2.937748 3.301978 2.940484 4.377935 3.468435 11 C 3.468272 3.301895 2.940480 4.377860 2.937648 12 C 3.904425 3.797863 3.778069 4.801856 2.951374 13 C 2.951426 3.797974 3.778049 4.801956 3.904763 14 H 3.073910 3.356880 2.735793 4.348044 3.898400 15 H 3.898239 3.356709 2.735757 4.347882 3.073575 16 H 4.554833 4.167465 4.191948 5.055099 3.038750 17 H 3.038915 4.167591 4.191873 5.055212 4.555211 18 C 3.881854 4.657640 4.824899 5.633692 4.321418 19 H 3.949185 4.910417 5.289013 5.761310 4.581745 20 H 4.858375 5.659222 5.708900 6.662595 5.372290 21 C 4.321133 4.657637 4.824933 5.633701 3.882074 22 H 5.371980 5.659153 5.708845 6.662551 4.858506 23 H 4.581544 4.910572 5.289206 5.761488 3.949610 6 7 8 9 10 6 C 0.000000 7 H 1.068410 0.000000 8 C 1.349145 2.247089 0.000000 9 H 2.247092 2.896588 1.068408 0.000000 10 C 3.182320 3.856966 2.857067 3.264667 0.000000 11 C 2.856843 3.264547 3.182115 3.856661 1.455971 12 C 2.472821 2.432417 3.144924 3.744645 2.427580 13 C 3.145389 3.745281 2.473193 2.432651 1.348300 14 H 3.903295 4.708707 3.451678 3.878097 1.087073 15 H 3.451277 3.877728 3.903038 4.708405 2.183298 16 H 2.794721 2.445676 3.803023 4.501508 3.424478 17 H 3.803614 4.502262 2.795316 2.446311 2.132400 18 C 3.218615 3.393044 2.876804 2.653095 2.498375 19 H 3.296510 3.409039 2.783677 2.219594 3.350152 20 H 4.319313 4.438772 3.952030 3.630350 3.043809 21 C 2.876836 2.653425 3.218311 3.392437 2.913592 22 H 3.951999 3.630592 4.319020 4.438216 3.541320 23 H 2.783858 2.220132 3.296236 3.408386 3.819341 11 12 13 14 15 11 C 0.000000 12 C 1.348303 0.000000 13 C 2.427590 2.798992 0.000000 14 H 2.183293 3.382582 2.133047 0.000000 15 H 1.087073 2.133051 3.382587 2.462308 0.000000 16 H 2.132405 1.088369 3.871354 4.286819 2.496856 17 H 3.424475 3.871345 1.088368 2.496847 4.286807 18 C 2.913635 2.565309 1.503493 3.491637 3.999032 19 H 3.819285 3.341845 2.168434 4.273868 4.894285 20 H 3.541515 3.276381 2.105713 3.933859 4.584565 21 C 2.498362 1.503496 2.565288 3.998990 3.491629 22 H 3.043686 2.105693 3.276242 4.584341 3.933750 23 H 3.350193 2.168444 3.341925 4.894357 4.273904 16 17 18 19 20 16 H 0.000000 17 H 4.931347 0.000000 18 C 3.531037 2.203767 0.000000 19 H 4.188754 2.480719 1.105763 0.000000 20 H 4.219762 2.589572 1.114196 1.762867 0.000000 21 C 2.203776 3.531024 1.543506 2.188250 2.171569 22 H 2.589599 4.219643 2.171565 2.882348 2.250893 23 H 2.480712 4.188849 2.188244 2.310141 2.882230 21 22 23 21 C 0.000000 22 H 1.114199 0.000000 23 H 1.105760 1.762873 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8903515 1.0386606 0.9610602 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.0031153982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000123 0.000000 0.000036 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.311983249468E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=9.14D-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=8.45D-07 Max=7.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.76D-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 8 0.002801048 -0.000137766 0.000147593 2 6 0.001601147 -0.000000725 0.000861508 3 1 0.000020359 0.000000104 0.000047342 4 1 0.000173006 -0.000000092 0.000179715 5 8 0.002798754 0.000135399 0.000146706 6 6 0.012077615 -0.000372154 -0.011599711 7 1 0.000445125 0.000063441 -0.000242923 8 6 0.012070708 0.000370979 -0.011590730 9 1 0.000445301 -0.000063634 -0.000242978 10 6 -0.000494421 -0.000659007 0.000307970 11 6 -0.000498774 0.000657485 0.000310622 12 6 -0.012549433 0.003406975 0.009165712 13 6 -0.012539828 -0.003403261 0.009157241 14 1 0.000403890 0.000090661 -0.000191913 15 1 0.000403388 -0.000090945 -0.000191620 16 1 -0.001635684 0.000406515 0.001100731 17 1 -0.001635465 -0.000406203 0.001100194 18 6 -0.002245421 -0.000109346 0.001460084 19 1 0.000785820 0.000082752 0.000235963 20 1 -0.000482714 0.000050157 -0.000927553 21 6 -0.002247600 0.000111441 0.001458934 22 1 -0.000483356 -0.000049857 -0.000928695 23 1 0.000786535 -0.000082919 0.000235810 ------------------------------------------------------------------- Cartesian Forces: Max 0.012549433 RMS 0.004018421 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 = 0.000000423 at pt 34 Maximum DWI gradient std dev = 0.002303314 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 2.31965 # 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 8 0 1.724339 -1.167608 -0.242630 2 6 0 2.380091 -0.000347 0.331605 3 1 0 2.204070 -0.000547 1.414629 4 1 0 3.427737 -0.000459 0.005274 5 8 0 1.724744 1.167382 -0.242140 6 6 0 0.718158 0.674367 -1.089007 7 1 0 0.219810 1.449632 -1.629017 8 6 0 0.717935 -0.673898 -1.089298 9 1 0 0.219254 -1.448770 -1.629561 10 6 0 -0.645554 -0.728771 1.441604 11 6 0 -0.645332 0.728544 1.441673 12 6 0 -1.165699 1.403085 0.397979 13 6 0 -1.166088 -1.403071 0.397839 14 1 0 -0.092512 -1.230345 2.231896 15 1 0 -0.092106 1.229881 2.231986 16 1 0 -1.002643 2.471132 0.266929 17 1 0 -1.003288 -2.471141 0.266674 18 6 0 -2.128448 -0.771661 -0.568839 19 1 0 -1.976756 -1.153764 -1.595591 20 1 0 -3.143180 -1.124832 -0.274099 21 6 0 -2.128298 0.772022 -0.568690 22 1 0 -3.142919 1.125326 -0.273723 23 1 0 -1.976690 1.154284 -1.595393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.456796 0.000000 3 H 2.082951 1.097236 0.000000 4 H 2.079726 1.097294 1.866452 0.000000 5 O 2.334990 1.456795 2.082953 2.079724 0.000000 6 C 2.263101 2.288099 2.988585 2.999110 1.404800 7 H 3.321991 3.257804 3.912044 3.881297 2.065894 8 C 1.404793 2.288099 2.988587 2.999105 2.263106 9 H 2.065892 3.257809 3.912025 3.881321 3.322000 10 C 2.940343 3.304123 2.941326 4.380090 3.471124 11 C 3.470966 3.304045 2.941325 4.380020 2.940248 12 C 3.920608 3.814007 3.789341 4.819109 2.969843 13 C 2.969884 3.814106 3.789315 4.819197 3.920932 14 H 3.070531 3.352278 2.730315 4.343112 3.895172 15 H 3.895016 3.352114 2.730283 4.342957 3.070203 16 H 4.575643 4.189902 4.208256 5.079911 3.065543 17 H 3.065704 4.190023 4.208181 5.080018 4.576013 18 C 3.886793 4.661829 4.826954 5.638755 4.325934 19 H 3.940660 4.901691 5.279266 5.753384 4.573910 20 H 4.867809 5.669027 5.719170 6.672272 5.380701 21 C 4.325655 4.661829 4.826990 5.638766 3.887013 22 H 5.380401 5.668969 5.719128 6.672238 4.867947 23 H 4.573704 4.901840 5.279453 5.753555 3.941075 6 7 8 9 10 6 C 0.000000 7 H 1.068175 0.000000 8 C 1.348265 2.246955 0.000000 9 H 2.246957 2.898403 1.068173 0.000000 10 C 3.198828 3.863031 2.875340 3.270832 0.000000 11 C 2.875132 3.270715 3.198617 3.862730 1.457315 12 C 2.508202 2.455711 3.173945 3.763255 2.429921 13 C 3.174404 3.763877 2.508548 2.455933 1.347250 14 H 3.913248 4.710252 3.463638 3.880175 1.087195 15 H 3.463253 3.879810 3.912987 4.709953 2.183421 16 H 2.833388 2.476382 3.832878 4.522758 3.427353 17 H 3.833467 4.523503 2.833964 2.477005 2.131734 18 C 3.234925 3.401829 2.895226 2.663703 2.498538 19 H 3.295642 3.406419 2.783517 2.215997 3.343243 20 H 4.337179 4.446726 3.971914 3.639804 3.055918 21 C 2.895268 2.664031 3.234619 3.401229 2.914136 22 H 3.971898 3.640047 4.336885 4.446175 3.552021 23 H 2.783694 2.216523 3.295358 3.405764 3.813288 11 12 13 14 15 11 C 0.000000 12 C 1.347251 0.000000 13 C 2.429930 2.806156 0.000000 14 H 2.183416 3.383776 2.132174 0.000000 15 H 1.087195 2.132178 3.383780 2.460226 0.000000 16 H 2.131738 1.088340 3.879858 4.288398 2.496243 17 H 3.427352 3.879851 1.088339 2.496235 4.288388 18 C 2.914174 2.567323 1.503090 3.492785 3.999685 19 H 3.813233 3.342097 2.166356 4.266837 4.887127 20 H 3.552200 3.279098 2.106611 3.949395 4.597194 21 C 2.498527 1.503092 2.567305 3.999647 3.492778 22 H 3.055808 2.106593 3.278971 4.596988 3.949300 23 H 3.343282 2.166365 3.342171 4.887200 4.266872 16 17 18 19 20 16 H 0.000000 17 H 4.942273 0.000000 18 C 3.532938 2.202793 0.000000 19 H 4.190196 2.480152 1.105999 0.000000 20 H 4.219664 2.585366 1.114128 1.762873 0.000000 21 C 2.202801 3.532928 1.543683 2.187725 2.171364 22 H 2.585397 4.219553 2.171361 2.881236 2.250158 23 H 2.480141 4.190287 2.187718 2.308047 2.881126 21 22 23 21 C 0.000000 22 H 1.114130 0.000000 23 H 1.105996 1.762878 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8830160 1.0325519 0.9565962 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5433065131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337211238993E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.80D-07 Max=6.94D-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=3.42D-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 8 0.002871548 -0.000060148 -0.000121833 2 6 0.001522554 -0.000000588 0.000829097 3 1 -0.000002660 0.000000092 0.000042496 4 1 0.000171333 -0.000000098 0.000195015 5 8 0.002870025 0.000058018 -0.000123004 6 6 0.011101372 -0.000251946 -0.010432923 7 1 0.000519998 0.000043219 -0.000345650 8 6 0.011096436 0.000250990 -0.010426297 9 1 0.000520133 -0.000043380 -0.000345678 10 6 -0.000521417 -0.000485117 0.000340886 11 6 -0.000525454 0.000483745 0.000343199 12 6 -0.011489639 0.002772930 0.008318758 13 6 -0.011481524 -0.002769864 0.008311712 14 1 0.000314105 0.000067886 -0.000155129 15 1 0.000313615 -0.000068107 -0.000154856 16 1 -0.001593281 0.000354111 0.001076325 17 1 -0.001592975 -0.000353786 0.001075777 18 6 -0.002332426 -0.000083923 0.001414394 19 1 0.000727991 0.000084309 0.000240919 20 1 -0.000441712 0.000027347 -0.000868170 21 6 -0.002334380 0.000085839 0.001413332 22 1 -0.000442243 -0.000027069 -0.000869166 23 1 0.000728601 -0.000084460 0.000240797 ------------------------------------------------------------------- Cartesian Forces: Max 0.011489639 RMS 0.003669413 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 = 0.000000175 at pt 34 Maximum DWI gradient std dev = 0.002268237 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 2.57745 # 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 8 0 1.727107 -1.167649 -0.242857 2 6 0 2.381968 -0.000348 0.332637 3 1 0 2.203835 -0.000545 1.415246 4 1 0 3.430314 -0.000461 0.008328 5 8 0 1.727511 1.167420 -0.242368 6 6 0 0.731625 0.674035 -1.101536 7 1 0 0.227877 1.450276 -1.634712 8 6 0 0.731397 -0.673567 -1.101819 9 1 0 0.227322 -1.449416 -1.635256 10 6 0 -0.646235 -0.729304 1.442066 11 6 0 -0.646017 0.729075 1.442138 12 6 0 -1.179627 1.406238 0.408011 13 6 0 -1.180007 -1.406220 0.407863 14 1 0 -0.088280 -1.229511 2.229915 15 1 0 -0.087882 1.229044 2.230009 16 1 0 -1.026083 2.476376 0.282750 17 1 0 -1.026723 -2.476381 0.282486 18 6 0 -2.131402 -0.771724 -0.567075 19 1 0 -1.966201 -1.152642 -1.592450 20 1 0 -3.150084 -1.124728 -0.286518 21 6 0 -2.131253 0.772086 -0.566928 22 1 0 -3.149831 1.125227 -0.286155 23 1 0 -1.966126 1.153161 -1.592254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.456924 0.000000 3 H 2.082956 1.097166 0.000000 4 H 2.079985 1.097363 1.866459 0.000000 5 O 2.335069 1.456924 2.082958 2.079985 0.000000 6 C 2.262766 2.288072 2.992766 2.994940 1.404772 7 H 3.322421 3.258049 3.912996 3.880700 2.065800 8 C 1.404767 2.288072 2.992765 2.994938 2.262771 9 H 2.065798 3.258052 3.912977 3.880722 3.322429 10 C 2.943445 3.306391 2.941888 4.382359 3.474126 11 C 3.473973 3.306319 2.941891 4.382295 2.943355 12 C 3.936703 3.830029 3.800181 4.836332 2.988557 13 C 2.988589 3.830118 3.800148 4.836409 3.937014 14 H 3.068234 3.348527 2.725406 4.338954 3.892886 15 H 3.892735 3.348370 2.725380 4.338808 3.067914 16 H 4.597308 4.213248 4.224932 5.105831 3.093767 17 H 3.093921 4.213364 4.224857 5.105931 4.597670 18 C 3.892295 4.666370 4.828932 5.644344 4.330926 19 H 3.932194 4.892884 5.269038 5.745641 4.566061 20 H 4.877575 5.679012 5.729243 6.682256 5.389510 21 C 4.330651 4.666373 4.828971 5.644359 3.892517 22 H 5.389219 5.678963 5.729211 6.682231 4.877720 23 H 4.565851 4.893026 5.269219 5.745805 3.932600 6 7 8 9 10 6 C 0.000000 7 H 1.067985 0.000000 8 C 1.347602 2.246824 0.000000 9 H 2.246825 2.899692 1.067984 0.000000 10 C 3.215240 3.870556 2.893498 3.278960 0.000000 11 C 2.893303 3.278846 3.215026 3.870258 1.458379 12 C 2.543175 2.481073 3.202685 3.782752 2.431937 13 C 3.203136 3.783361 2.543498 2.481285 1.346367 14 H 3.923556 4.713445 3.475830 3.884265 1.087302 15 H 3.475459 3.883905 3.923292 4.713149 2.183515 16 H 2.873016 2.510370 3.863666 4.545505 3.429968 17 H 3.864250 4.546241 2.873574 2.510981 2.131121 18 C 3.251583 3.412232 2.913967 2.676538 2.498833 19 H 3.294847 3.404548 2.783392 2.213922 3.336137 20 H 4.355166 4.456332 3.991761 3.651217 3.068162 21 C 2.914017 2.676863 3.251275 3.411638 2.914706 22 H 3.991757 3.651462 4.354871 4.455785 3.562867 23 H 2.783564 2.214436 3.294555 3.403890 3.806952 11 12 13 14 15 11 C 0.000000 12 C 1.346369 0.000000 13 C 2.431945 2.812459 0.000000 14 H 2.183511 3.384900 2.131424 0.000000 15 H 1.087302 2.131427 3.384904 2.458556 0.000000 16 H 2.131124 1.088329 3.887660 4.290050 2.495571 17 H 3.429968 3.887656 1.088329 2.495564 4.290040 18 C 2.914739 2.569083 1.502745 3.493861 4.000341 19 H 3.806897 3.341917 2.164175 4.259456 4.879724 20 H 3.563030 3.281899 2.107749 3.964600 4.609797 21 C 2.498824 1.502747 2.569067 4.000308 3.493856 22 H 3.068064 2.107733 3.281782 4.609608 3.964516 23 H 3.336176 2.164183 3.341988 4.879795 4.259489 16 17 18 19 20 16 H 0.000000 17 H 4.952758 0.000000 18 C 3.534698 2.201801 0.000000 19 H 4.191655 2.479978 1.106247 0.000000 20 H 4.219407 2.580580 1.114019 1.762900 0.000000 21 C 2.201808 3.534690 1.543810 2.187125 2.171302 22 H 2.580613 4.219303 2.171298 2.880290 2.249955 23 H 2.479964 4.191742 2.187119 2.305803 2.880187 21 22 23 21 C 0.000000 22 H 1.114021 0.000000 23 H 1.106245 1.762904 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8759541 1.0262792 0.9520459 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0780515832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000145 0.000000 0.000028 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360326473850E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=4.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.37D-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 8 0.002919725 -0.000005292 -0.000372009 2 6 0.001432030 -0.000000486 0.000794483 3 1 -0.000027053 0.000000084 0.000037168 4 1 0.000167987 -0.000000099 0.000209475 5 8 0.002918787 0.000003424 -0.000373373 6 6 0.010150391 -0.000171264 -0.009312907 7 1 0.000562887 0.000029323 -0.000409223 8 6 0.010146984 0.000170457 -0.009308204 9 1 0.000563009 -0.000029450 -0.000409256 10 6 -0.000568226 -0.000357976 0.000363621 11 6 -0.000571933 0.000356773 0.000365626 12 6 -0.010466319 0.002214916 0.007511816 13 6 -0.010459507 -0.002212386 0.007505996 14 1 0.000237806 0.000049244 -0.000123282 15 1 0.000237329 -0.000049412 -0.000123019 16 1 -0.001519272 0.000297629 0.001029340 17 1 -0.001518916 -0.000297317 0.001028804 18 6 -0.002363861 -0.000060763 0.001349042 19 1 0.000660897 0.000081938 0.000242370 20 1 -0.000399092 0.000010881 -0.000797986 21 6 -0.002365540 0.000062481 0.001348079 22 1 -0.000399522 -0.000010629 -0.000798837 23 1 0.000661413 -0.000082076 0.000242275 ------------------------------------------------------------------- Cartesian Forces: Max 0.010466319 RMS 0.003335453 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 = 0.000000015 at pt 33 Maximum DWI gradient std dev = 0.002382297 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 2.83525 # 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 8 0 1.730186 -1.167646 -0.243355 2 6 0 2.383896 -0.000348 0.333722 3 1 0 2.203170 -0.000544 1.415837 4 1 0 3.433082 -0.000462 0.011909 5 8 0 1.730588 1.167416 -0.242868 6 6 0 0.745101 0.673782 -1.113773 7 1 0 0.237262 1.450725 -1.641714 8 6 0 0.744869 -0.673315 -1.114051 9 1 0 0.236709 -1.449867 -1.642259 10 6 0 -0.647055 -0.729726 1.442610 11 6 0 -0.646842 0.729496 1.442684 12 6 0 -1.193521 1.408976 0.417921 13 6 0 -1.193892 -1.408955 0.417765 14 1 0 -0.084808 -1.228862 2.228210 15 1 0 -0.084417 1.228392 2.228308 16 1 0 -1.050375 2.481302 0.299181 17 1 0 -1.051010 -2.481302 0.298908 18 6 0 -2.134655 -0.771762 -0.565236 19 1 0 -1.955763 -1.151486 -1.589030 20 1 0 -3.156977 -1.124840 -0.298931 21 6 0 -2.134509 0.772127 -0.565090 22 1 0 -3.156732 1.125343 -0.298581 23 1 0 -1.955679 1.152003 -1.588836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457031 0.000000 3 H 2.082969 1.097103 0.000000 4 H 2.080224 1.097430 1.866466 0.000000 5 O 2.335062 1.457031 2.082970 2.080224 0.000000 6 C 2.262494 2.288088 2.996599 2.991155 1.404755 7 H 3.322665 3.258221 3.914025 3.879907 2.065686 8 C 1.404751 2.288087 2.996598 2.991155 2.262498 9 H 2.065684 3.258223 3.914007 3.879928 3.322671 10 C 2.947122 3.308820 2.942143 4.384774 3.477524 11 C 3.477375 3.308753 2.942150 4.384716 2.947038 12 C 3.952762 3.845933 3.810524 4.853536 3.007558 13 C 3.007580 3.846012 3.810485 4.853602 3.953063 14 H 3.067015 3.345569 2.720948 4.335493 3.891534 15 H 3.891388 3.345419 2.720927 4.335355 3.066704 16 H 4.619598 4.237216 4.241702 5.132549 3.123119 17 H 3.123266 4.237325 4.241624 5.132642 4.619952 18 C 3.898375 4.671243 4.830751 5.650459 4.336409 19 H 3.923942 4.884131 5.258385 5.738249 4.558360 20 H 4.887667 5.689114 5.738959 6.692513 5.398693 21 C 4.336139 4.671249 4.830792 5.650477 3.898597 22 H 5.398409 5.689073 5.738937 6.692495 4.887819 23 H 4.558146 4.884267 5.258560 5.738406 3.924339 6 7 8 9 10 6 C 0.000000 7 H 1.067831 0.000000 8 C 1.347097 2.246696 0.000000 9 H 2.246696 2.900593 1.067830 0.000000 10 C 3.231567 3.879361 2.911555 3.288777 0.000000 11 C 2.911372 3.288666 3.231352 3.879067 1.459222 12 C 2.577761 2.508182 3.231134 3.803010 2.433652 13 C 3.231578 3.803607 2.578065 2.508384 1.345618 14 H 3.934165 4.718074 3.488224 3.890083 1.087394 15 H 3.487865 3.889727 3.933900 4.717784 2.183601 16 H 2.913298 2.546992 3.895091 4.569449 3.432317 17 H 3.895669 4.570175 2.913838 2.547589 2.130552 18 C 3.268560 3.424068 2.933010 2.691315 2.499233 19 H 3.294258 3.403474 2.783462 2.213323 3.328879 20 H 4.373239 4.467378 4.011571 3.664326 3.080388 21 C 2.933066 2.691637 3.268253 3.423481 2.915294 22 H 4.011577 3.664570 4.372946 4.466836 3.573725 23 H 2.783630 2.213825 3.293959 3.402815 3.800404 11 12 13 14 15 11 C 0.000000 12 C 1.345619 0.000000 13 C 2.433659 2.817931 0.000000 14 H 2.183597 3.385939 2.130777 0.000000 15 H 1.087394 2.130780 3.385942 2.457254 0.000000 16 H 2.130555 1.088335 3.894709 4.291711 2.494873 17 H 3.432317 3.894706 1.088334 2.494866 4.291703 18 C 2.915323 2.570593 1.502445 3.494876 4.000998 19 H 3.800349 3.341381 2.161935 4.251797 4.872148 20 H 3.573873 3.284702 2.109047 3.979383 4.622258 21 C 2.499226 1.502447 2.570580 4.000969 3.494872 22 H 3.080300 2.109033 3.284595 4.622086 3.979310 23 H 3.328916 2.161942 3.341448 4.872219 4.251829 16 17 18 19 20 16 H 0.000000 17 H 4.962604 0.000000 18 C 3.536284 2.200809 0.000000 19 H 4.193115 2.480181 1.106502 0.000000 20 H 4.218978 2.575364 1.113879 1.762947 0.000000 21 C 2.200816 3.536278 1.543888 2.186478 2.171351 22 H 2.575399 4.218880 2.171349 2.879503 2.250184 23 H 2.480165 4.193198 2.186472 2.303489 2.879407 21 22 23 21 C 0.000000 22 H 1.113880 0.000000 23 H 1.106500 1.762951 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691762 1.0198495 0.9474047 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6085046676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000157 0.000000 0.000031 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381396140718E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=6.72D-07 Max=5.67D-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 8 0.002951364 0.000029294 -0.000596848 2 6 0.001334536 -0.000000405 0.000759508 3 1 -0.000051466 0.000000078 0.000031565 4 1 0.000163287 -0.000000097 0.000222835 5 8 0.002950871 -0.000030894 -0.000598298 6 6 0.009240061 -0.000116732 -0.008263243 7 1 0.000581154 0.000019912 -0.000442378 8 6 0.009237822 0.000116024 -0.008260043 9 1 0.000581277 -0.000020014 -0.000442432 10 6 -0.000632118 -0.000265144 0.000381411 11 6 -0.000635485 0.000264122 0.000383165 12 6 -0.009492687 0.001738797 0.006752395 13 6 -0.009486991 -0.001736715 0.006747605 14 1 0.000174062 0.000034643 -0.000096296 15 1 0.000173601 -0.000034767 -0.000096044 16 1 -0.001422884 0.000241497 0.000966436 17 1 -0.001422508 -0.000241207 0.000965932 18 6 -0.002352767 -0.000041974 0.001274525 19 1 0.000588964 0.000076790 0.000240636 20 1 -0.000357496 0.000000050 -0.000721970 21 6 -0.002354157 0.000043479 0.001273664 22 1 -0.000357835 0.000000177 -0.000722686 23 1 0.000589394 -0.000076914 0.000240564 ------------------------------------------------------------------- Cartesian Forces: Max 0.009492687 RMS 0.003021587 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 = 0.000000088 at pt 69 Maximum DWI gradient std dev = 0.002586941 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 3.09305 # 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 8 0 1.733607 -1.167613 -0.244146 2 6 0 2.385870 -0.000349 0.334865 3 1 0 2.201999 -0.000543 1.416394 4 1 0 3.436045 -0.000464 0.016085 5 8 0 1.734009 1.167381 -0.243661 6 6 0 0.758590 0.673587 -1.125715 7 1 0 0.247788 1.451032 -1.649796 8 6 0 0.758355 -0.673122 -1.125989 9 1 0 0.247238 -1.450175 -1.650342 10 6 0 -0.648063 -0.730061 1.443242 11 6 0 -0.647855 0.729829 1.443319 12 6 0 -1.207383 1.411322 0.427710 13 6 0 -1.207746 -1.411298 0.427548 14 1 0 -0.082053 -1.228371 2.226768 15 1 0 -0.081670 1.227899 2.226870 16 1 0 -1.075245 2.485835 0.316031 17 1 0 -1.075873 -2.485831 0.315750 18 6 0 -2.138199 -0.771778 -0.563323 19 1 0 -1.945575 -1.150329 -1.585335 20 1 0 -3.163847 -1.125118 -0.311209 21 6 0 -2.138055 0.772144 -0.563179 22 1 0 -3.163608 1.125625 -0.310870 23 1 0 -1.945485 1.150844 -1.585143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457123 0.000000 3 H 2.082988 1.097048 0.000000 4 H 2.080445 1.097492 1.866477 0.000000 5 O 2.334994 1.457123 2.082988 2.080446 0.000000 6 C 2.262265 2.288127 3.000033 2.987778 1.404740 7 H 3.322771 3.258340 3.915038 3.879044 2.065557 8 C 1.404736 2.288126 3.000030 2.987779 2.262268 9 H 2.065555 3.258341 3.915021 3.879063 3.322776 10 C 2.951455 3.311454 2.942069 4.387371 3.481407 11 C 3.481262 3.311392 2.942080 4.387319 2.951377 12 C 3.968844 3.861723 3.820306 4.870729 3.026885 13 C 3.026898 3.861793 3.820263 4.870785 3.969135 14 H 3.066876 3.343348 2.716828 4.332653 3.891108 15 H 3.890968 3.343206 2.716815 4.332524 3.066574 16 H 4.642320 4.261547 4.258310 5.159786 3.153330 17 H 3.153468 4.261649 4.258230 5.159870 4.642665 18 C 3.905054 4.676435 4.832329 5.657105 4.342409 19 H 3.916052 4.875555 5.247357 5.731367 4.550957 20 H 4.898098 5.699287 5.748181 6.703025 5.408245 21 C 4.342143 4.676444 4.832372 5.657125 3.905277 22 H 5.407967 5.699254 5.748168 6.703014 4.898257 23 H 4.550740 4.875686 5.247526 5.731519 3.916443 6 7 8 9 10 6 C 0.000000 7 H 1.067707 0.000000 8 C 1.346709 2.246571 0.000000 9 H 2.246571 2.901207 1.067707 0.000000 10 C 3.247836 3.889293 2.929539 3.300059 0.000000 11 C 2.929366 3.299950 3.247621 3.889004 1.459890 12 C 2.611978 2.536756 3.259296 3.823924 2.435091 13 C 3.259731 3.824509 2.612266 2.536950 1.344977 14 H 3.945030 4.723953 3.500794 3.897385 1.087471 15 H 3.500446 3.897034 3.944767 4.723668 2.183686 16 H 2.953951 2.585674 3.926897 4.594319 3.434397 17 H 3.927467 4.595034 2.954474 2.586257 2.130021 18 C 3.285841 3.437185 2.952347 2.707794 2.499710 19 H 3.293999 3.403245 2.783876 2.214174 3.321512 20 H 4.391386 4.479690 4.031357 3.678919 3.092465 21 C 2.952408 2.708113 3.285535 3.436605 2.915891 22 H 4.031370 3.679163 4.391094 4.479153 3.584473 23 H 2.784038 2.214665 3.293694 3.402585 3.793708 11 12 13 14 15 11 C 0.000000 12 C 1.344978 0.000000 13 C 2.435096 2.822620 0.000000 14 H 2.183683 3.386880 2.130221 0.000000 15 H 1.087471 2.130223 3.386882 2.456270 0.000000 16 H 2.130023 1.088352 3.900980 4.293329 2.494174 17 H 3.434397 3.900979 1.088352 2.494168 4.293322 18 C 2.915915 2.571866 1.502184 3.495830 4.001650 19 H 3.793655 3.340559 2.159674 4.243929 4.864465 20 H 3.584608 3.287443 2.110448 3.993676 4.634474 21 C 2.499704 1.502185 2.571854 4.001625 3.495827 22 H 3.092386 2.110436 3.287345 4.634316 3.993611 23 H 3.321548 2.159681 3.340622 4.864535 4.243959 16 17 18 19 20 16 H 0.000000 17 H 4.971667 0.000000 18 C 3.537680 2.199838 0.000000 19 H 4.194563 2.480740 1.106758 0.000000 20 H 4.218373 2.569874 1.113716 1.763014 0.000000 21 C 2.199843 3.537676 1.543922 2.185808 2.171484 22 H 2.569910 4.218283 2.171482 2.878860 2.250743 23 H 2.480722 4.194642 2.185802 2.301173 2.878770 21 22 23 21 C 0.000000 22 H 1.113718 0.000000 23 H 1.106756 1.763018 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626817 1.0132659 0.9426639 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1351603404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000169 0.000000 0.000039 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400516500833E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.28D-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 8 0.002969141 0.000047675 -0.000793055 2 6 0.001234141 -0.000000345 0.000725258 3 1 -0.000074789 0.000000074 0.000025802 4 1 0.000157450 -0.000000096 0.000234787 5 8 0.002968968 -0.000049019 -0.000794499 6 6 0.008379612 -0.000079601 -0.007296045 7 1 0.000581126 0.000013538 -0.000452965 8 6 0.008378235 0.000078963 -0.007293979 9 1 0.000581257 -0.000013619 -0.000453044 10 6 -0.000709499 -0.000197362 0.000397304 11 6 -0.000712520 0.000196525 0.000398846 12 6 -0.008574192 0.001342762 0.006042953 13 6 -0.008569437 -0.001341042 0.006039017 14 1 0.000121166 0.000023638 -0.000073586 15 1 0.000120728 -0.000023727 -0.000073343 16 1 -0.001312137 0.000188915 0.000893192 17 1 -0.001311762 -0.000188659 0.000892730 18 6 -0.002310427 -0.000028164 0.001198763 19 1 0.000515644 0.000069997 0.000236063 20 1 -0.000318449 -0.000006366 -0.000643813 21 6 -0.002311545 0.000029456 0.001198013 22 1 -0.000318711 0.000006566 -0.000644408 23 1 0.000516001 -0.000070109 0.000236011 ------------------------------------------------------------------- Cartesian Forces: Max 0.008574192 RMS 0.002730169 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 = 0.002838973 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 3.35085 # 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 8 0 1.737405 -1.167561 -0.245253 2 6 0 2.387883 -0.000349 0.336073 3 1 0 2.200248 -0.000541 1.416909 4 1 0 3.439211 -0.000466 0.020926 5 8 0 1.737807 1.167327 -0.244769 6 6 0 0.772096 0.673437 -1.137360 7 1 0 0.259308 1.451233 -1.658767 8 6 0 0.771860 -0.672973 -1.137631 9 1 0 0.258761 -1.450378 -1.659315 10 6 0 -0.649315 -0.730325 1.443974 11 6 0 -0.649112 0.730092 1.444053 12 6 0 -1.221209 1.413307 0.437374 13 6 0 -1.221565 -1.413280 0.437205 14 1 0 -0.079990 -1.228010 2.225580 15 1 0 -0.079615 1.227537 2.225688 16 1 0 -1.100438 2.489930 0.333124 17 1 0 -1.101059 -2.489921 0.332834 18 6 0 -2.142030 -0.771775 -0.561332 19 1 0 -1.935765 -1.149198 -1.581370 20 1 0 -3.170691 -1.125516 -0.323226 21 6 0 -2.141887 0.772144 -0.561188 22 1 0 -3.170457 1.126028 -0.322898 23 1 0 -1.935668 1.149711 -1.581180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457204 0.000000 3 H 2.083012 1.097002 0.000000 4 H 2.080650 1.097547 1.866493 0.000000 5 O 2.334888 1.457204 2.083012 2.080651 0.000000 6 C 2.262067 2.288177 3.003023 2.984840 1.404722 7 H 3.322781 3.258421 3.915951 3.878219 2.065418 8 C 1.404718 2.288177 3.003020 2.984842 2.262070 9 H 2.065417 3.258422 3.915935 3.878236 3.322785 10 C 2.956534 3.314344 2.941654 4.390194 3.485870 11 C 3.485729 3.314287 2.941668 4.390147 2.956463 12 C 3.985004 3.877400 3.829468 4.887914 3.046572 13 C 3.046577 3.877462 3.829420 4.887961 3.985286 14 H 3.067832 3.341823 2.712953 4.330374 3.891613 15 H 3.891479 3.341691 2.712946 4.330255 3.067541 16 H 4.665310 4.286010 4.274525 5.187288 3.184160 17 H 3.184289 4.286104 4.274442 5.187362 4.665646 18 C 3.912361 4.681938 4.833593 5.664291 4.348962 19 H 3.908673 4.867276 5.236000 5.725147 4.543999 20 H 4.908895 5.709502 5.756789 6.713790 5.418177 21 C 4.348699 4.681948 4.833637 5.664313 3.912585 22 H 5.417905 5.709476 5.756784 6.713786 4.909060 23 H 4.543778 4.867401 5.236165 5.725293 3.909057 6 7 8 9 10 6 C 0.000000 7 H 1.067607 0.000000 8 C 1.346409 2.246451 0.000000 9 H 2.246451 2.901612 1.067607 0.000000 10 C 3.264083 3.900230 2.947492 3.312624 0.000000 11 C 2.947327 3.312516 3.263869 3.899946 1.460417 12 C 2.645838 2.566549 3.287176 3.845401 2.436281 13 C 3.287602 3.845975 2.646111 2.566737 1.344426 14 H 3.956124 4.730922 3.513531 3.905971 1.087534 15 H 3.513193 3.905624 3.955864 4.730642 2.183772 16 H 2.994721 2.625915 3.958860 4.619877 3.436211 17 H 3.959421 4.620581 2.995228 2.626483 2.129526 18 C 3.303419 3.451457 2.971975 2.725778 2.500233 19 H 3.294185 3.403907 2.784767 2.216468 3.314078 20 H 4.409605 4.493128 4.051142 3.694835 3.104272 21 C 2.972039 2.726093 3.303115 3.450884 2.916481 22 H 4.051162 3.695077 4.409315 4.492596 3.595003 23 H 2.784924 2.216948 3.293876 3.403247 3.786925 11 12 13 14 15 11 C 0.000000 12 C 1.344426 0.000000 13 C 2.436286 2.826588 0.000000 14 H 2.183770 3.387717 2.129743 0.000000 15 H 1.087534 2.129745 3.387719 2.455548 0.000000 16 H 2.129528 1.088380 3.906476 4.294856 2.493494 17 H 3.436211 3.906476 1.088380 2.493490 4.294850 18 C 2.916501 2.572918 1.501953 3.496719 4.002285 19 H 3.786871 3.339513 2.157422 4.235916 4.856733 20 H 3.595124 3.290078 2.111908 4.007413 4.646350 21 C 2.500228 1.501954 2.572909 4.002264 3.496717 22 H 3.104201 2.111898 3.289989 4.646206 4.007356 23 H 3.314113 2.157428 3.339573 4.856802 4.235945 16 17 18 19 20 16 H 0.000000 17 H 4.979851 0.000000 18 C 3.538882 2.198904 0.000000 19 H 4.195988 2.481623 1.107010 0.000000 20 H 4.217605 2.564252 1.113539 1.763101 0.000000 21 C 2.198909 3.538879 1.543919 2.185134 2.171676 22 H 2.564288 4.217521 2.171674 2.878345 2.251544 23 H 2.481604 4.196063 2.185128 2.298909 2.878261 21 22 23 21 C 0.000000 22 H 1.113540 0.000000 23 H 1.107008 1.763105 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8564635 1.0065290 0.9378127 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6580473790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000182 0.000000 0.000050 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.417801936733E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=8.36D-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=2.30D-06 Max=3.39D-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 8 0.002973715 0.000054272 -0.000959089 2 6 0.001134073 -0.000000299 0.000692117 3 1 -0.000096151 0.000000070 0.000019923 4 1 0.000150614 -0.000000093 0.000245002 5 8 0.002973761 -0.000055388 -0.000960459 6 6 0.007574433 -0.000054186 -0.006416272 7 1 0.000567903 0.000009172 -0.000447406 8 6 0.007573678 0.000053604 -0.006415033 9 1 0.000568041 -0.000009238 -0.000447506 10 6 -0.000795982 -0.000147830 0.000413160 11 6 -0.000798663 0.000147176 0.000414531 12 6 -0.007712456 0.001020612 0.005383360 13 6 -0.007708497 -0.001019189 0.005380126 14 1 0.000077196 0.000015676 -0.000054342 15 1 0.000076786 -0.000015738 -0.000054110 16 1 -0.001193644 0.000141965 0.000814069 17 1 -0.001193283 -0.000141742 0.000813656 18 6 -0.002246054 -0.000018916 0.001126874 19 1 0.000443482 0.000062512 0.000228995 20 1 -0.000282802 -0.000009646 -0.000566150 21 6 -0.002246929 0.000020001 0.001126234 22 1 -0.000283000 0.000009820 -0.000566642 23 1 0.000443777 -0.000062614 0.000228962 ------------------------------------------------------------------- Cartesian Forces: Max 0.007712456 RMS 0.002461993 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 = 0.003106776 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 3.60865 # 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 8 0 1.741617 -1.167499 -0.246694 2 6 0 2.389930 -0.000350 0.337352 3 1 0 2.197852 -0.000540 1.417371 4 1 0 3.442585 -0.000468 0.026499 5 8 0 1.742019 1.167263 -0.246212 6 6 0 0.785624 0.673320 -1.148710 7 1 0 0.271696 1.451358 -1.668464 8 6 0 0.785387 -0.672857 -1.148979 9 1 0 0.271152 -1.450504 -1.669015 10 6 0 -0.650869 -0.730533 1.444821 11 6 0 -0.650671 0.730298 1.444903 12 6 0 -1.234986 1.414965 0.446899 13 6 0 -1.235335 -1.414936 0.446726 14 1 0 -0.078611 -1.227755 2.224651 15 1 0 -0.078246 1.227281 2.224763 16 1 0 -1.125715 2.493561 0.350290 17 1 0 -1.126328 -2.493547 0.349992 18 6 0 -2.146148 -0.771759 -0.559250 19 1 0 -1.926454 -1.148110 -1.577145 20 1 0 -3.177514 -1.125999 -0.334863 21 6 0 -2.146007 0.772129 -0.559107 22 1 0 -3.177286 1.126514 -0.334545 23 1 0 -1.926351 1.148621 -1.576956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457277 0.000000 3 H 2.083040 1.096966 0.000000 4 H 2.080839 1.097594 1.866518 0.000000 5 O 2.334762 1.457277 2.083040 2.080840 0.000000 6 C 2.261895 2.288233 3.005536 2.982373 1.404697 7 H 3.322726 3.258477 3.916690 3.877530 2.065275 8 C 1.404694 2.288232 3.005532 2.982375 2.261897 9 H 2.065274 3.258478 3.916676 3.877546 3.322729 10 C 2.962457 3.317546 2.940893 4.393291 3.491008 11 C 3.490870 3.317494 2.940912 4.393249 2.962393 12 C 4.001294 3.892959 3.837948 4.905085 3.066646 13 C 3.066642 3.893014 3.837895 4.905125 4.001568 14 H 3.069919 3.340975 2.709251 4.328618 3.893067 15 H 3.892938 3.340851 2.709252 4.328509 3.069639 16 H 4.688426 4.310396 4.290139 5.214824 3.215397 17 H 3.215516 4.310483 4.290053 5.214888 4.688753 18 C 3.920333 4.687747 4.834474 5.672031 4.356104 19 H 3.901951 4.859406 5.224361 5.719733 4.537624 20 H 4.920096 5.719737 5.764681 6.724814 5.428510 21 C 4.355844 4.687759 4.834521 5.672055 3.920558 22 H 5.428243 5.719717 5.764683 6.724815 4.920267 23 H 4.537400 4.859526 5.224521 5.719874 3.902328 6 7 8 9 10 6 C 0.000000 7 H 1.067525 0.000000 8 C 1.346177 2.246337 0.000000 9 H 2.246337 2.901862 1.067525 0.000000 10 C 3.280353 3.912073 2.965461 3.326328 0.000000 11 C 2.965302 3.326220 3.280141 3.911795 1.460831 12 C 2.679342 2.597340 3.314775 3.867358 2.437253 13 C 3.315193 3.867920 2.679603 2.597523 1.343950 14 H 3.967436 4.738850 3.526441 3.915684 1.087586 15 H 3.526112 3.915340 3.967180 4.738577 2.183859 16 H 3.035374 2.667267 3.990779 4.645910 3.437769 17 H 3.991330 4.646602 3.035866 2.667822 2.129069 18 C 3.321296 3.466781 2.991899 2.745107 2.500772 19 H 3.294925 3.405501 2.786265 2.220215 3.306624 20 H 4.427907 4.507583 4.070959 3.711949 3.115703 21 C 2.991965 2.745416 3.320994 3.466215 2.917046 22 H 4.070984 3.712188 4.427620 4.507057 3.605211 23 H 2.786416 2.220683 3.294612 3.404841 3.780107 11 12 13 14 15 11 C 0.000000 12 C 1.343951 0.000000 13 C 2.437256 2.829901 0.000000 14 H 2.183857 3.388447 2.129334 0.000000 15 H 1.087586 2.129336 3.388448 2.455036 0.000000 16 H 2.129070 1.088413 3.911223 4.296260 2.492851 17 H 3.437770 3.911223 1.088413 2.492847 4.296255 18 C 2.917063 2.573774 1.501747 3.497534 4.002887 19 H 3.780054 3.338298 2.155201 4.227826 4.849006 20 H 3.605322 3.292578 2.113392 4.020531 4.657797 21 C 2.500767 1.501748 2.573767 4.002870 3.497532 22 H 3.115639 2.113383 3.292496 4.657666 4.020480 23 H 3.306658 2.155207 3.338355 4.849074 4.227854 16 17 18 19 20 16 H 0.000000 17 H 4.987108 0.000000 18 C 3.539896 2.198024 0.000000 19 H 4.197375 2.482793 1.107256 0.000000 20 H 4.216697 2.558629 1.113352 1.763208 0.000000 21 C 2.198028 3.539894 1.543888 2.184473 2.171908 22 H 2.558664 4.216618 2.171907 2.877942 2.252513 23 H 2.482773 4.197446 2.184467 2.296731 2.877864 21 22 23 21 C 0.000000 22 H 1.113353 0.000000 23 H 1.107254 1.763211 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8505098 0.9996378 0.9328396 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1768874229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000196 0.000000 0.000063 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433377648461E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=5.54D-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 8 0.002964619 0.000053147 -0.001094508 2 6 0.001036820 -0.000000265 0.000659891 3 1 -0.000114883 0.000000066 0.000013908 4 1 0.000142855 -0.000000091 0.000253145 5 8 0.002964789 -0.000054067 -0.001095748 6 6 0.006827408 -0.000036749 -0.005624416 7 1 0.000545437 0.000006133 -0.000430672 8 6 0.006827069 0.000036217 -0.005623747 9 1 0.000545584 -0.000006185 -0.000430787 10 6 -0.000886724 -0.000111612 0.000430176 11 6 -0.000889080 0.000111125 0.000431395 12 6 -0.006907530 0.000763892 0.004772411 13 6 -0.006904234 -0.000762706 0.004769752 14 1 0.000040405 0.000010149 -0.000037744 15 1 0.000040031 -0.000010190 -0.000037523 16 1 -0.001072614 0.000101767 0.000732529 17 1 -0.001072274 -0.000101583 0.000732165 18 6 -0.002166878 -0.000013298 0.001061458 19 1 0.000374254 0.000055010 0.000219746 20 1 -0.000250928 -0.000010870 -0.000490839 21 6 -0.002167549 0.000014196 0.001060925 22 1 -0.000251076 0.000011017 -0.000491242 23 1 0.000374501 -0.000055103 0.000219725 ------------------------------------------------------------------- Cartesian Forces: Max 0.006907530 RMS 0.002216957 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 = 0.003366845 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 3.86645 # 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 8 0 1.746276 -1.167435 -0.248488 2 6 0 2.392009 -0.000350 0.338709 3 1 0 2.194751 -0.000538 1.417770 4 1 0 3.446171 -0.000470 0.032866 5 8 0 1.746679 1.167198 -0.248007 6 6 0 0.799176 0.673229 -1.159772 7 1 0 0.284841 1.451425 -1.678748 8 6 0 0.798938 -0.672766 -1.160040 9 1 0 0.284300 -1.450573 -1.679301 10 6 0 -0.652787 -0.730694 1.445803 11 6 0 -0.652593 0.730459 1.445888 12 6 0 -1.248689 1.416332 0.456268 13 6 0 -1.249032 -1.416300 0.456089 14 1 0 -0.077929 -1.227579 2.223992 15 1 0 -0.077573 1.227104 2.224110 16 1 0 -1.150850 2.496723 0.367366 17 1 0 -1.151455 -2.496705 0.367059 18 6 0 -2.150557 -0.771733 -0.557063 19 1 0 -1.917762 -1.147075 -1.572672 20 1 0 -3.184331 -1.126536 -0.345999 21 6 0 -2.150417 0.772105 -0.556921 22 1 0 -3.184107 1.127056 -0.345689 23 1 0 -1.917653 1.147584 -1.572485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457346 0.000000 3 H 2.083073 1.096943 0.000000 4 H 2.081012 1.097633 1.866551 0.000000 5 O 2.334633 1.457346 2.083072 2.081013 0.000000 6 C 2.261743 2.288290 3.007543 2.980410 1.404665 7 H 3.322629 3.258518 3.917190 3.877065 2.065133 8 C 1.404662 2.288289 3.007539 2.980411 2.261744 9 H 2.065132 3.258519 3.917177 3.877079 3.322632 10 C 2.969321 3.321121 2.939794 4.396712 3.496917 11 C 3.496782 3.321074 2.939815 4.396676 2.969264 12 C 4.017754 3.908388 3.845684 4.922227 3.087119 13 C 3.087108 3.908436 3.845628 4.922258 4.018022 14 H 3.073191 3.340805 2.705679 4.327368 3.895502 15 H 3.895379 3.340691 2.705688 4.327270 3.072921 16 H 4.711546 4.334518 4.304963 5.242182 3.246843 17 H 3.246953 4.334597 4.304874 5.242236 4.711865 18 C 3.929008 4.693862 4.834915 5.680337 4.363876 19 H 3.896031 4.852060 5.212490 5.715264 4.531967 20 H 4.931741 5.729982 5.771765 6.736106 5.439272 21 C 4.363618 4.693876 4.834963 5.680363 3.929234 22 H 5.439009 5.729967 5.771773 6.736113 4.931917 23 H 4.531739 4.852175 5.212646 5.715400 3.896403 6 7 8 9 10 6 C 0.000000 7 H 1.067458 0.000000 8 C 1.345995 2.246229 0.000000 9 H 2.246228 2.901999 1.067458 0.000000 10 C 3.296698 3.924743 2.983502 3.341054 0.000000 11 C 2.983349 3.340946 3.296490 3.924471 1.461153 12 C 2.712478 2.628923 3.342089 3.889712 2.438032 13 C 3.342498 3.890262 2.712729 2.629101 1.343540 14 H 3.978975 4.747636 3.539546 3.926403 1.087628 15 H 3.539226 3.926061 3.978725 4.747370 2.183942 16 H 3.075692 2.709324 4.022475 4.672221 3.439086 17 H 4.023015 4.672901 3.076169 2.709867 2.128651 18 C 3.339476 3.483069 3.012125 2.765642 2.501294 19 H 3.296323 3.408066 2.788493 2.225435 3.299201 20 H 4.446314 4.522970 4.090844 3.730161 3.126653 21 C 3.012193 2.765945 3.339177 3.482511 2.917568 22 H 4.090872 3.730397 4.446029 4.522449 3.615005 23 H 2.788639 2.225891 3.296006 3.407408 3.773312 11 12 13 14 15 11 C 0.000000 12 C 1.343540 0.000000 13 C 2.438035 2.832632 0.000000 14 H 2.183941 3.389070 2.128986 0.000000 15 H 1.087628 2.128987 3.389071 2.454683 0.000000 16 H 2.128652 1.088449 3.915260 4.297516 2.492258 17 H 3.439087 3.915261 1.088449 2.492256 4.297512 18 C 2.917582 2.574457 1.501562 3.498263 4.003440 19 H 3.773260 3.336961 2.153033 4.219731 4.841340 20 H 3.615105 3.294923 2.114873 4.032964 4.668728 21 C 2.501290 1.501563 2.574451 4.003426 3.498262 22 H 3.126595 2.114866 3.294848 4.668609 4.032918 23 H 3.299234 2.153039 3.337015 4.841407 4.219757 16 17 18 19 20 16 H 0.000000 17 H 4.993428 0.000000 18 C 3.540733 2.197210 0.000000 19 H 4.198710 2.484207 1.107492 0.000000 20 H 4.215678 2.553115 1.113159 1.763334 0.000000 21 C 2.197214 3.540731 1.543838 2.183834 2.172166 22 H 2.553150 4.215605 2.172165 2.877636 2.253592 23 H 2.484187 4.198778 2.183828 2.294659 2.877563 21 22 23 21 C 0.000000 22 H 1.113160 0.000000 23 H 1.107490 1.763337 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8448064 0.9925916 0.9277331 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6912274920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447374536194E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=8.16D-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=2.94D-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 8 0.002940880 0.000047632 -0.001199600 2 6 0.000944265 -0.000000237 0.000627946 3 1 -0.000130488 0.000000062 0.000007703 4 1 0.000134216 -0.000000087 0.000258895 5 8 0.002941108 -0.000048392 -0.001200678 6 6 0.006139593 -0.000024795 -0.004918070 7 1 0.000516742 0.000003976 -0.000406523 8 6 0.006139533 0.000024312 -0.004917780 9 1 0.000516889 -0.000004020 -0.000406643 10 6 -0.000976781 -0.000085005 0.000449081 11 6 -0.000978828 0.000084669 0.000450169 12 6 -0.006159033 0.000563236 0.004208689 13 6 -0.006156285 -0.000562249 0.004206498 14 1 0.000009413 0.000006476 -0.000023115 15 1 0.000009078 -0.000006501 -0.000022910 16 1 -0.000952987 0.000068709 0.000651209 17 1 -0.000952675 -0.000068558 0.000650893 18 6 -0.002078314 -0.000010272 0.001003069 19 1 0.000309144 0.000047893 0.000208617 20 1 -0.000222948 -0.000010846 -0.000419181 21 6 -0.002078815 0.000011006 0.001002636 22 1 -0.000223057 0.000010968 -0.000419514 23 1 0.000309350 -0.000047978 0.000208610 ------------------------------------------------------------------- Cartesian Forces: Max 0.006159033 RMS 0.001994432 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 = 0.003599219 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 4.12425 # 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 8 0 1.751415 -1.167375 -0.250648 2 6 0 2.394118 -0.000351 0.340146 3 1 0 2.190899 -0.000536 1.418090 4 1 0 3.449968 -0.000473 0.040079 5 8 0 1.751819 1.167137 -0.250169 6 6 0 0.812752 0.673158 -1.170553 7 1 0 0.298642 1.451452 -1.689491 8 6 0 0.812514 -0.672696 -1.170821 9 1 0 0.298106 -1.450601 -1.690048 10 6 0 -0.655130 -0.730818 1.446946 11 6 0 -0.654941 0.730582 1.447032 12 6 0 -1.262288 1.417443 0.465451 13 6 0 -1.262625 -1.417409 0.465268 14 1 0 -0.077972 -1.227461 2.223631 15 1 0 -0.077625 1.226985 2.223754 16 1 0 -1.175627 2.499426 0.384189 17 1 0 -1.176225 -2.499403 0.383874 18 6 0 -2.155264 -0.771701 -0.554752 19 1 0 -1.909809 -1.146098 -1.567972 20 1 0 -3.191158 -1.127106 -0.356511 21 6 0 -2.155125 0.772074 -0.554612 22 1 0 -3.190938 1.127629 -0.356209 23 1 0 -1.909694 1.146606 -1.567786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457411 0.000000 3 H 2.083109 1.096932 0.000000 4 H 2.081169 1.097662 1.866593 0.000000 5 O 2.334512 1.457411 2.083108 2.081170 0.000000 6 C 2.261609 2.288349 3.009024 2.978979 1.404624 7 H 3.322510 3.258554 3.917392 3.876900 2.064995 8 C 1.404621 2.288348 3.009020 2.978981 2.261610 9 H 2.064994 3.258554 3.917381 3.876912 3.322512 10 C 2.977225 3.325132 2.938372 4.400513 3.503689 11 C 3.503557 3.325089 2.938397 4.400482 2.977174 12 C 4.034413 3.923664 3.852621 4.939310 3.107990 13 C 3.107972 3.923707 3.852561 4.939335 4.034675 14 H 3.077714 3.341338 2.702225 4.326634 3.898964 15 H 3.898847 3.341234 2.702241 4.326546 3.077457 16 H 4.734557 4.358199 4.318826 5.269159 3.278314 17 H 3.278414 4.358270 4.318734 5.269204 4.734867 18 C 3.938424 4.700287 4.834867 5.689222 4.372317 19 H 3.891061 4.845352 5.200450 5.711873 4.527160 20 H 4.943871 5.740228 5.777968 6.747677 5.450493 21 C 4.372061 4.700302 4.834915 5.689249 3.938651 22 H 5.450233 5.740217 5.777981 6.747688 4.944052 23 H 4.526929 4.845463 5.200601 5.712005 3.891428 6 7 8 9 10 6 C 0.000000 7 H 1.067402 0.000000 8 C 1.345854 2.246127 0.000000 9 H 2.246127 2.902053 1.067403 0.000000 10 C 3.313175 3.938174 3.001676 3.356706 0.000000 11 C 3.001529 3.356598 3.312970 3.937909 1.461401 12 C 2.745225 2.661096 3.369106 3.912376 2.438647 13 C 3.369506 3.912915 2.745466 2.661272 1.343186 14 H 3.990768 4.757198 3.552891 3.938034 1.087660 15 H 3.552579 3.937696 3.990523 4.756941 2.184019 16 H 3.115467 2.751703 4.053779 4.698623 3.440181 17 H 4.054308 4.699290 3.115930 2.752234 2.128275 18 C 3.357968 3.500242 3.032664 2.787262 2.501773 19 H 3.298480 3.411640 2.791573 2.232154 3.291869 20 H 4.464853 4.539218 4.110837 3.749391 3.137027 21 C 3.032732 2.787558 3.357672 3.499692 2.918031 22 H 4.110868 3.749622 4.464571 4.538702 3.624295 23 H 2.791713 2.232597 3.298160 3.410984 3.766598 11 12 13 14 15 11 C 0.000000 12 C 1.343186 0.000000 13 C 2.438649 2.834853 0.000000 14 H 2.184017 3.389590 2.128691 0.000000 15 H 1.087661 2.128692 3.389590 2.454445 0.000000 16 H 2.128276 1.088485 3.918640 4.298613 2.491729 17 H 3.440182 3.918641 1.088486 2.491727 4.298610 18 C 2.918042 2.574990 1.501395 3.498896 4.003927 19 H 3.766547 3.335542 2.150935 4.211710 4.833798 20 H 3.624386 3.297104 2.116327 4.044642 4.679060 21 C 2.501770 1.501395 2.574985 4.003915 3.498895 22 H 3.136974 2.116320 3.297034 4.678951 4.044601 23 H 3.291901 2.150940 3.335593 4.833864 4.211735 16 17 18 19 20 16 H 0.000000 17 H 4.998830 0.000000 18 C 3.541408 2.196473 0.000000 19 H 4.199977 2.485816 1.107716 0.000000 20 H 4.214586 2.547808 1.112964 1.763478 0.000000 21 C 2.196476 3.541407 1.543775 2.183224 2.172439 22 H 2.547841 4.214517 2.172439 2.877411 2.254734 23 H 2.485797 4.200040 2.183218 2.292704 2.877343 21 22 23 21 C 0.000000 22 H 1.112965 0.000000 23 H 1.107715 1.763481 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8393372 0.9853904 0.9224839 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.2005548241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000227 0.000000 0.000099 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.459925438309E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=1.85D-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=1.09D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002901476 0.000040226 -0.001275179 2 6 0.000857782 -0.000000212 0.000595385 3 1 -0.000142597 0.000000057 0.000001247 4 1 0.000124734 -0.000000082 0.000261955 5 8 0.002901714 -0.000040851 -0.001276069 6 6 0.005510665 -0.000016644 -0.004292945 7 1 0.000484099 0.000002418 -0.000377792 8 6 0.005510778 0.000016203 -0.004292884 9 1 0.000484241 -0.000002457 -0.000377910 10 6 -0.001061461 -0.000065251 0.000470158 11 6 -0.001063211 0.000065045 0.000471126 12 6 -0.005466527 0.000409238 0.003690906 13 6 -0.005464224 -0.000408418 0.003689092 14 1 -0.000016760 0.000004152 -0.000009988 15 1 -0.000017057 -0.000004165 -0.000009803 16 1 -0.000837689 0.000042662 0.000572114 17 1 -0.000837406 -0.000042538 0.000571842 18 6 -0.001984320 -0.000008845 0.000950922 19 1 0.000248952 0.000041342 0.000195881 20 1 -0.000198775 -0.000010130 -0.000352118 21 6 -0.001984685 0.000009431 0.000950569 22 1 -0.000198852 0.000010233 -0.000352389 23 1 0.000249124 -0.000041417 0.000195883 ------------------------------------------------------------------- Cartesian Forces: Max 0.005510778 RMS 0.001793442 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 = 0.003785448 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 4.38204 # 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 8 0 1.757060 -1.167323 -0.253182 2 6 0 2.396255 -0.000351 0.341664 3 1 0 2.186268 -0.000535 1.418312 4 1 0 3.453971 -0.000475 0.048170 5 8 0 1.757463 1.167084 -0.252705 6 6 0 0.826352 0.673102 -1.181062 7 1 0 0.313003 1.451449 -1.700577 8 6 0 0.826115 -0.672642 -1.181329 9 1 0 0.312472 -1.450599 -1.701138 10 6 0 -0.657957 -0.730913 1.448276 11 6 0 -0.657772 0.730677 1.448365 12 6 0 -1.275739 1.418335 0.474418 13 6 0 -1.276071 -1.418299 0.474230 14 1 0 -0.078778 -1.227381 2.223604 15 1 0 -0.078439 1.226904 2.223732 16 1 0 -1.199838 2.501693 0.400598 17 1 0 -1.200428 -2.501666 0.400275 18 6 0 -2.160277 -0.771666 -0.552303 19 1 0 -1.902713 -1.145182 -1.563071 20 1 0 -3.198016 -1.127689 -0.366278 21 6 0 -2.160139 0.772041 -0.552163 22 1 0 -3.197798 1.128215 -0.365984 23 1 0 -1.902594 1.145688 -1.562886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457475 0.000000 3 H 2.083149 1.096935 0.000000 4 H 2.081311 1.097680 1.866644 0.000000 5 O 2.334407 1.457475 2.083148 2.081312 0.000000 6 C 2.261491 2.288411 3.009967 2.978104 1.404575 7 H 3.322381 3.258590 3.917250 3.877097 2.064863 8 C 1.404573 2.288411 3.009964 2.978105 2.261491 9 H 2.064862 3.258590 3.917240 3.877107 3.322382 10 C 2.986256 3.329643 2.936660 4.404747 3.511408 11 C 3.511279 3.329605 2.936688 4.404720 2.986211 12 C 4.051284 3.938761 3.858708 4.956296 3.129242 13 C 3.129217 3.938798 3.858645 4.956314 4.051539 14 H 3.083565 3.342617 2.698903 4.326444 3.903505 15 H 3.903394 3.342521 2.698927 4.326367 3.083319 16 H 4.757347 4.381276 4.331582 5.295563 3.309625 17 H 3.309715 4.381340 4.331486 5.295598 4.757649 18 C 3.948614 4.707026 4.834297 5.698692 4.381461 19 H 3.887189 4.839399 5.188317 5.709687 4.523331 20 H 4.956525 5.750473 5.783230 6.759535 5.462202 21 C 4.381206 4.707042 4.834346 5.698721 3.948841 22 H 5.461945 5.750466 5.783249 6.759549 4.956709 23 H 4.523097 4.839505 5.188464 5.709814 3.887550 6 7 8 9 10 6 C 0.000000 7 H 1.067355 0.000000 8 C 1.345743 2.246032 0.000000 9 H 2.246031 2.902047 1.067356 0.000000 10 C 3.329842 3.952309 3.020048 3.373202 0.000000 11 C 3.019905 3.373093 3.329642 3.952051 1.461590 12 C 2.777548 2.693660 3.395802 3.935256 2.439123 13 C 3.396193 3.935784 2.777781 2.693833 1.342881 14 H 4.002854 4.767474 3.566530 3.950506 1.087686 15 H 3.566225 3.950171 4.002616 4.767226 2.184084 16 H 3.154495 2.794036 4.084529 4.724932 3.441076 17 H 4.085047 4.725586 3.154945 2.794556 2.127944 18 C 3.376781 3.518223 3.053525 2.809850 2.502188 19 H 3.301497 3.416255 2.795626 2.240399 3.284699 20 H 4.483554 4.556266 4.130981 3.769568 3.146734 21 C 3.053593 2.810139 3.376487 3.517680 2.918421 22 H 4.131013 3.769794 4.483274 4.555756 3.633000 23 H 2.795759 2.240830 3.301175 3.415601 3.760033 11 12 13 14 15 11 C 0.000000 12 C 1.342882 0.000000 13 C 2.439125 2.836634 0.000000 14 H 2.184083 3.390012 2.128443 0.000000 15 H 1.087686 2.128444 3.390012 2.454285 0.000000 16 H 2.127945 1.088520 3.921424 4.299548 2.491272 17 H 3.441076 3.921425 1.088520 2.491271 4.299545 18 C 2.918429 2.575396 1.501241 3.499425 4.004336 19 H 3.759983 3.334077 2.148922 4.203855 4.826452 20 H 3.633083 3.299114 2.117730 4.055499 4.688712 21 C 2.502185 1.501242 2.575393 4.004327 3.499424 22 H 3.146686 2.117724 3.299050 4.688612 4.055462 23 H 3.284729 2.148927 3.334126 4.826516 4.203880 16 17 18 19 20 16 H 0.000000 17 H 5.003359 0.000000 18 C 3.541941 2.195818 0.000000 19 H 4.201157 2.487565 1.107928 0.000000 20 H 4.213457 2.542789 1.112771 1.763640 0.000000 21 C 2.195820 3.541940 1.543707 2.182646 2.172720 22 H 2.542820 4.213393 2.172720 2.877255 2.255904 23 H 2.487546 4.201217 2.182641 2.290869 2.877191 21 22 23 21 C 0.000000 22 H 1.112771 0.000000 23 H 1.107926 1.763642 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340855 0.9780363 0.9170849 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.7044031335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000246 0.000000 0.000120 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471162215947E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.73D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002845649 0.000032639 -0.001322536 2 6 0.000778398 -0.000000194 0.000561229 3 1 -0.000150984 0.000000052 -0.000005495 4 1 0.000114480 -0.000000074 0.000262087 5 8 0.002845851 -0.000033160 -0.001323247 6 6 0.004939147 -0.000011122 -0.003743467 7 1 0.000449257 0.000001276 -0.000346627 8 6 0.004939332 0.000010726 -0.003743533 9 1 0.000449394 -0.000001309 -0.000346739 10 6 -0.001136544 -0.000050319 0.000493116 11 6 -0.001138035 0.000050220 0.000493969 12 6 -0.004829687 0.000293057 0.003218058 13 6 -0.004827758 -0.000292372 0.003216553 14 1 -0.000038766 0.000002755 0.000001889 15 1 -0.000039022 -0.000002760 0.000002057 16 1 -0.000728823 0.000023120 0.000496759 17 1 -0.000728568 -0.000023024 0.000496528 18 6 -0.001887598 -0.000008223 0.000903471 19 1 0.000194215 0.000035397 0.000181827 20 1 -0.000178193 -0.000009089 -0.000290352 21 6 -0.001887861 0.000008694 0.000903194 22 1 -0.000178247 0.000009173 -0.000290576 23 1 0.000194362 -0.000035463 0.000181836 ------------------------------------------------------------------- Cartesian Forces: Max 0.004939332 RMS 0.001612763 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 = 0.003909053 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 4.63983 # 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 8 0 1.763226 -1.167280 -0.256093 2 6 0 2.398423 -0.000352 0.343256 3 1 0 2.180852 -0.000533 1.418415 4 1 0 3.458169 -0.000478 0.057148 5 8 0 1.763630 1.167041 -0.255618 6 6 0 0.839972 0.673058 -1.191306 7 1 0 0.327829 1.451424 -1.711899 8 6 0 0.839735 -0.672599 -1.191575 9 1 0 0.327301 -1.450576 -1.712464 10 6 0 -0.661321 -0.730984 1.449826 11 6 0 -0.661140 0.730748 1.449918 12 6 0 -1.288997 1.419039 0.483130 13 6 0 -1.289323 -1.419002 0.482938 14 1 0 -0.080389 -1.227324 2.223951 15 1 0 -0.080058 1.226848 2.224084 16 1 0 -1.223282 2.503555 0.416434 17 1 0 -1.223864 -2.503524 0.416103 18 6 0 -2.165603 -0.771631 -0.549701 19 1 0 -1.896591 -1.144326 -1.558002 20 1 0 -3.204926 -1.128270 -0.375184 21 6 0 -2.165465 0.772007 -0.549562 22 1 0 -3.204711 1.128800 -0.374896 23 1 0 -1.896466 1.144830 -1.557818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457538 0.000000 3 H 2.083192 1.096952 0.000000 4 H 2.081437 1.097688 1.866704 0.000000 5 O 2.334321 1.457538 2.083192 2.081438 0.000000 6 C 2.261386 2.288479 3.010370 2.977792 1.404520 7 H 3.322251 3.258632 3.916726 3.877703 2.064741 8 C 1.404518 2.288478 3.010367 2.977793 2.261387 9 H 2.064740 3.258632 3.916718 3.877711 3.322252 10 C 2.996489 3.334720 2.934705 4.409466 3.520146 11 C 3.520019 3.334686 2.934737 4.409445 2.996450 12 C 4.068362 3.953644 3.863909 4.973135 3.150838 13 C 3.150807 3.953676 3.863843 4.973147 4.068612 14 H 3.090815 3.344694 2.695758 4.326843 3.909174 15 H 3.909070 3.344608 2.695790 4.326776 3.090580 16 H 4.779807 4.403595 4.343104 5.321207 3.340593 17 H 3.340674 4.403651 4.343004 5.321233 4.780102 18 C 3.959601 4.714083 4.833192 5.708744 4.391333 19 H 3.884553 4.834315 5.176182 5.708813 4.520601 20 H 4.969732 5.760718 5.787520 6.771680 5.474422 21 C 4.391079 4.714100 4.833242 5.708773 3.959829 22 H 5.474166 5.760715 5.787542 6.771698 4.969920 23 H 4.520363 4.834418 5.176325 5.708937 3.884909 6 7 8 9 10 6 C 0.000000 7 H 1.067315 0.000000 8 C 1.345657 2.245943 0.000000 9 H 2.245943 2.902001 1.067316 0.000000 10 C 3.346759 3.967094 3.038680 3.390467 0.000000 11 C 3.038541 3.390357 3.346564 3.966844 1.461732 12 C 2.809401 2.726413 3.422146 3.958250 2.439484 13 C 3.422529 3.958767 2.809626 2.726584 1.342620 14 H 4.015283 4.778415 3.580525 3.963763 1.087706 15 H 3.580228 3.963429 4.015052 4.778175 2.184135 16 H 3.192579 2.835969 4.114569 4.750965 3.441794 17 H 4.115077 4.751606 3.193017 2.836479 2.127660 18 C 3.395919 3.536931 3.074714 2.833294 2.502524 19 H 3.305469 3.421936 2.800763 2.250187 3.277770 20 H 4.502448 4.574056 4.151314 3.790623 3.155697 21 C 3.074781 2.833576 3.395629 3.536397 2.918730 22 H 4.151347 3.790844 4.502171 4.573552 3.641050 23 H 2.800891 2.250606 3.305144 3.421284 3.753689 11 12 13 14 15 11 C 0.000000 12 C 1.342620 0.000000 13 C 2.439485 2.838041 0.000000 14 H 2.184134 3.390344 2.128236 0.000000 15 H 1.087706 2.128237 3.390344 2.454171 0.000000 16 H 2.127660 1.088550 3.923676 4.300323 2.490892 17 H 3.441794 3.923677 1.088550 2.490891 4.300321 18 C 2.918737 2.575697 1.501099 3.499846 4.004660 19 H 3.753641 3.332601 2.147011 4.196266 4.819381 20 H 3.641125 3.300950 2.119064 4.065470 4.697613 21 C 2.502522 1.501100 2.575694 4.004652 3.499845 22 H 3.155653 2.119058 3.300891 4.697522 4.065436 23 H 3.277799 2.147016 3.332647 4.819442 4.196290 16 17 18 19 20 16 H 0.000000 17 H 5.007079 0.000000 18 C 3.542348 2.195246 0.000000 19 H 4.202234 2.489392 1.108125 0.000000 20 H 4.212330 2.538122 1.112582 1.763819 0.000000 21 C 2.195248 3.542348 1.543638 2.182104 2.173002 22 H 2.538152 4.212270 2.173003 2.877154 2.257070 23 H 2.489373 4.202290 2.182099 2.289155 2.877095 21 22 23 21 C 0.000000 22 H 1.112583 0.000000 23 H 1.108123 1.763821 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8290343 0.9705345 0.9115333 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.2024502453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000266 0.000000 0.000142 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481213353538E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 8 0.002773065 0.000025916 -0.001343451 2 6 0.000706803 -0.000000171 0.000524614 3 1 -0.000155533 0.000000049 -0.000012503 4 1 0.000103571 -0.000000070 0.000259123 5 8 0.002773212 -0.000026355 -0.001343977 6 6 0.004422613 -0.000007431 -0.003263258 7 1 0.000413580 0.000000427 -0.000314681 8 6 0.004422837 0.000007071 -0.003263382 9 1 0.000413703 -0.000000457 -0.000314779 10 6 -0.001198573 -0.000038742 0.000517064 11 6 -0.001199827 0.000038725 0.000517808 12 6 -0.004248216 0.000206803 0.002789321 13 6 -0.004246591 -0.000206233 0.002788068 14 1 -0.000056995 0.000001964 0.000012599 15 1 -0.000057218 -0.000001961 0.000012747 16 1 -0.000627888 0.000009349 0.000426310 17 1 -0.000627661 -0.000009273 0.000426113 18 6 -0.001789826 -0.000007838 0.000858914 19 1 0.000145311 0.000030034 0.000166814 20 1 -0.000160879 -0.000007950 -0.000234399 21 6 -0.001790009 0.000008214 0.000858692 22 1 -0.000160914 0.000008020 -0.000234583 23 1 0.000145436 -0.000030091 0.000166827 ------------------------------------------------------------------- Cartesian Forces: Max 0.004422837 RMS 0.001450974 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 = 0.003959829 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 4.89761 # 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 8 0 1.769918 -1.167249 -0.259373 2 6 0 2.400626 -0.000352 0.344911 3 1 0 2.174673 -0.000531 1.418371 4 1 0 3.462544 -0.000481 0.066988 5 8 0 1.770323 1.167008 -0.258898 6 6 0 0.853604 0.673024 -1.201296 7 1 0 0.343022 1.451386 -1.723356 8 6 0 0.853368 -0.672566 -1.201564 9 1 0 0.342499 -1.450539 -1.723925 10 6 0 -0.665265 -0.731037 1.451628 11 6 0 -0.665087 0.730800 1.451721 12 6 0 -1.302009 1.419587 0.491549 13 6 0 -1.302330 -1.419548 0.491353 14 1 0 -0.082843 -1.227279 2.224716 15 1 0 -0.082521 1.226803 2.224854 16 1 0 -1.245773 2.505052 0.431546 17 1 0 -1.246348 -2.505018 0.431209 18 6 0 -2.171245 -0.771598 -0.546938 19 1 0 -1.891544 -1.143530 -1.552808 20 1 0 -3.211909 -1.128838 -0.383124 21 6 0 -2.171108 0.771975 -0.546799 22 1 0 -3.211697 1.129371 -0.382843 23 1 0 -1.891414 1.144033 -1.552624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457600 0.000000 3 H 2.083238 1.096983 0.000000 4 H 2.081548 1.097685 1.866774 0.000000 5 O 2.334256 1.457600 2.083238 2.081549 0.000000 6 C 2.261294 2.288551 3.010241 2.978040 1.404459 7 H 3.322127 3.258682 3.915796 3.878746 2.064630 8 C 1.404457 2.288550 3.010239 2.978040 2.261295 9 H 2.064629 3.258682 3.915790 3.878752 3.322128 10 C 3.007976 3.340420 2.932574 4.414719 3.529951 11 C 3.529828 3.340390 2.932609 4.414702 3.007942 12 C 4.085626 3.968279 3.868211 4.989771 3.172726 13 C 3.172689 3.968305 3.868142 4.989776 4.085871 14 H 3.099520 3.347631 2.692857 4.327885 3.916014 15 H 3.915916 3.347553 2.692896 4.327828 3.099295 16 H 4.801829 4.425018 4.353301 5.345919 3.371040 17 H 3.371111 4.425066 4.353198 5.345936 4.802116 18 C 3.971399 4.721464 4.831562 5.719363 4.401945 19 H 3.883277 4.830208 5.164153 5.709340 4.519076 20 H 4.983512 5.770967 5.790832 6.784108 5.487164 21 C 4.401692 4.721481 4.831612 5.719393 3.971626 22 H 5.486911 5.770967 5.790857 6.784129 4.983703 23 H 4.518836 4.830307 5.164291 5.709459 3.883628 6 7 8 9 10 6 C 0.000000 7 H 1.067281 0.000000 8 C 1.345589 2.245861 0.000000 9 H 2.245860 2.901925 1.067282 0.000000 10 C 3.363978 3.982478 3.057629 3.408432 0.000000 11 C 3.057493 3.408320 3.363788 3.982235 1.461836 12 C 2.840730 2.759156 3.448099 3.981250 2.439750 13 C 3.448474 3.981756 2.840949 2.759326 1.342396 14 H 4.028106 4.789977 3.594940 3.977754 1.087721 15 H 3.594650 3.977423 4.027882 4.789745 2.184171 16 H 3.229534 2.877167 4.143754 4.776543 3.442358 17 H 4.144251 4.777173 3.229959 2.877666 2.127422 18 C 3.415382 3.556284 3.096229 2.857476 2.502776 19 H 3.310478 3.428696 2.807084 2.261522 3.271169 20 H 4.521561 4.592528 4.171871 3.812487 3.163852 21 C 3.096295 2.857750 3.415095 3.555758 2.918958 22 H 4.171905 3.812702 4.521287 4.592030 3.648385 23 H 2.807206 2.261928 3.310151 3.428048 3.747647 11 12 13 14 15 11 C 0.000000 12 C 1.342397 0.000000 13 C 2.439750 2.839135 0.000000 14 H 2.184171 3.390595 2.128065 0.000000 15 H 1.087721 2.128066 3.390595 2.454082 0.000000 16 H 2.127422 1.088576 3.925464 4.300949 2.490589 17 H 3.442358 3.925464 1.088576 2.490588 4.300947 18 C 2.918964 2.575911 1.500967 3.500162 4.004898 19 H 3.747600 3.331144 2.145217 4.189045 4.812668 20 H 3.648453 3.302612 2.120310 4.074503 4.705706 21 C 2.502774 1.500967 2.575909 4.004892 3.500161 22 H 3.163811 2.120305 3.302557 4.705622 4.074471 23 H 3.271197 2.145221 3.331187 4.812727 4.189068 16 17 18 19 20 16 H 0.000000 17 H 5.010071 0.000000 18 C 3.542650 2.194756 0.000000 19 H 4.203194 2.491235 1.108306 0.000000 20 H 4.211239 2.533859 1.112401 1.764013 0.000000 21 C 2.194758 3.542649 1.543572 2.181598 2.173280 22 H 2.533887 4.211183 2.173280 2.877100 2.258209 23 H 2.491216 4.203246 2.181594 2.287563 2.877044 21 22 23 21 C 0.000000 22 H 1.112402 0.000000 23 H 1.108305 1.764015 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241673 0.9628946 0.9058308 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6946017252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000288 0.000000 0.000165 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490201861917E-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 8 0.002683981 0.000020595 -0.001340127 2 6 0.000643453 -0.000000155 0.000484910 3 1 -0.000156279 0.000000046 -0.000019677 4 1 0.000092213 -0.000000065 0.000253009 5 8 0.002684051 -0.000020972 -0.001340498 6 6 0.003957910 -0.000005000 -0.002845539 7 1 0.000378128 -0.000000205 -0.000283192 8 6 0.003958133 0.000004678 -0.002845687 9 1 0.000378235 0.000000180 -0.000283275 10 6 -0.001244916 -0.000029497 0.000540499 11 6 -0.001245971 0.000029539 0.000541142 12 6 -0.003721665 0.000143774 0.002403985 13 6 -0.003720289 -0.000143294 0.002402941 14 1 -0.000071721 0.000001534 0.000022101 15 1 -0.000071905 -0.000001527 0.000022228 16 1 -0.000535904 0.000000447 0.000361641 17 1 -0.000535703 -0.000000391 0.000361474 18 6 -0.001691938 -0.000007334 0.000815625 19 1 0.000102480 0.000025209 0.000151207 20 1 -0.000146400 -0.000006848 -0.000184643 21 6 -0.001692061 0.000007642 0.000815451 22 1 -0.000146424 0.000006904 -0.000184801 23 1 0.000102589 -0.000025258 0.000151225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003958133 RMS 0.001306497 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 = 0.003938618 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 5.15539 # 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 8 0 1.777128 -1.167226 -0.263004 2 6 0 2.402870 -0.000353 0.346608 3 1 0 2.167790 -0.000530 1.418151 4 1 0 3.467075 -0.000483 0.077629 5 8 0 1.777532 1.166984 -0.262530 6 6 0 0.867239 0.672997 -1.211037 7 1 0 0.358489 1.451338 -1.734856 8 6 0 0.867004 -0.672540 -1.211306 9 1 0 0.357971 -1.450492 -1.735428 10 6 0 -0.669818 -0.731074 1.453710 11 6 0 -0.669643 0.730838 1.453806 12 6 0 -1.314725 1.420006 0.499639 13 6 0 -1.315042 -1.419965 0.499440 14 1 0 -0.086168 -1.227238 2.225938 15 1 0 -0.085854 1.226762 2.226082 16 1 0 -1.267151 2.506230 0.445804 17 1 0 -1.267718 -2.506193 0.445459 18 6 0 -2.177202 -0.771567 -0.544011 19 1 0 -1.887653 -1.142796 -1.547535 20 1 0 -3.218985 -1.129381 -0.390014 21 6 0 -2.177065 0.771944 -0.543873 22 1 0 -3.218774 1.129917 -0.389739 23 1 0 -1.887519 1.143297 -1.547351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457660 0.000000 3 H 2.083286 1.097026 0.000000 4 H 2.081643 1.097671 1.866853 0.000000 5 O 2.334211 1.457660 2.083285 2.081644 0.000000 6 C 2.261213 2.288628 3.009601 2.978822 1.404394 7 H 3.322012 3.258741 3.914453 3.880230 2.064530 8 C 1.404392 2.288628 3.009599 2.978822 2.261213 9 H 2.064529 3.258741 3.914447 3.880236 3.322012 10 C 3.020741 3.346795 2.930354 4.420547 3.540851 11 C 3.540730 3.346769 2.930392 4.420535 3.020712 12 C 4.103042 3.982631 3.871627 5.006145 3.194836 13 C 3.194795 3.982653 3.871556 5.006145 4.103282 14 H 3.109712 3.351483 2.690290 4.329630 3.924048 15 H 3.923955 3.351414 2.690336 4.329582 3.109497 16 H 4.823310 4.445430 4.362123 5.369549 3.400796 17 H 3.400858 4.445472 4.362016 5.369556 4.823590 18 C 3.983998 4.729168 4.829444 5.730520 4.413291 19 H 3.883457 4.827167 5.152347 5.711317 4.518839 20 H 4.997871 5.781226 5.793195 6.796800 5.500430 21 C 4.413039 4.729187 4.829495 5.730552 3.984225 22 H 5.500179 5.781229 5.793225 6.796824 4.998063 23 H 4.518595 4.827262 5.152482 5.711433 3.883803 6 7 8 9 10 6 C 0.000000 7 H 1.067252 0.000000 8 C 1.345537 2.245784 0.000000 9 H 2.245784 2.901830 1.067253 0.000000 10 C 3.381543 3.998411 3.076939 3.427027 0.000000 11 C 3.076807 3.426914 3.381357 3.998175 1.461912 12 C 2.871481 2.791702 3.473618 4.004147 2.439939 13 C 3.473985 4.004643 2.871693 2.791870 1.342206 14 H 4.041370 4.802122 3.609830 3.992434 1.087732 15 H 3.609547 3.992105 4.041153 4.801899 2.184192 16 H 3.265193 2.917324 4.171955 4.801504 3.442792 17 H 4.172441 4.802122 3.265607 2.917814 2.127228 18 C 3.435158 3.576192 3.118057 2.882276 2.502945 19 H 3.316590 3.436536 2.814663 2.274381 3.264982 20 H 4.540911 4.611620 4.192676 3.835083 3.171155 21 C 3.118122 2.882543 3.434874 3.575672 2.919109 22 H 4.192710 3.835292 4.540639 4.611127 3.654965 23 H 2.814779 2.274775 3.316261 3.435890 3.741982 11 12 13 14 15 11 C 0.000000 12 C 1.342206 0.000000 13 C 2.439940 2.839971 0.000000 14 H 2.184191 3.390776 2.127926 0.000000 15 H 1.087732 2.127927 3.390776 2.454000 0.000000 16 H 2.127228 1.088597 3.926853 4.301439 2.490360 17 H 3.442792 3.926854 1.088597 2.490359 4.301438 18 C 2.919113 2.576056 1.500843 3.500382 4.005055 19 H 3.741937 3.329733 2.143551 4.182293 4.806399 20 H 3.655028 3.304098 2.121454 4.082563 4.712948 21 C 2.502944 1.500844 2.576054 4.005051 3.500382 22 H 3.171118 2.121450 3.304048 4.712872 4.082535 23 H 3.265009 2.143555 3.329774 4.806455 4.182315 16 17 18 19 20 16 H 0.000000 17 H 5.012422 0.000000 18 C 3.542862 2.194343 0.000000 19 H 4.204023 2.493030 1.108472 0.000000 20 H 4.210216 2.530034 1.112231 1.764222 0.000000 21 C 2.194345 3.542862 1.543511 2.181130 2.173548 22 H 2.530060 4.210163 2.173548 2.877081 2.259298 23 H 2.493012 4.204072 2.181126 2.286093 2.877029 21 22 23 21 C 0.000000 22 H 1.112232 0.000000 23 H 1.108471 1.764223 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194693 0.9551304 0.8999844 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1810455235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000311 0.000000 0.000188 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498243380505E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-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=1.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-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 8 0.002579231 0.000016822 -0.001315217 2 6 0.000588503 -0.000000137 0.000441904 3 1 -0.000153374 0.000000042 -0.000026818 4 1 0.000080677 -0.000000058 0.000243797 5 8 0.002579229 -0.000017149 -0.001315446 6 6 0.003541379 -0.000003435 -0.002483470 7 1 0.000343723 -0.000000674 -0.000253074 8 6 0.003541596 0.000003143 -0.002483622 9 1 0.000343812 0.000000651 -0.000253140 10 6 -0.001273956 -0.000021948 0.000561517 11 6 -0.001274839 0.000022033 0.000562068 12 6 -0.003249195 0.000098448 0.002061174 13 6 -0.003248029 -0.000098047 0.002060300 14 1 -0.000083137 0.000001304 0.000030292 15 1 -0.000083293 -0.000001294 0.000030400 16 1 -0.000453525 -0.000004571 0.000303394 17 1 -0.000453348 0.000004614 0.000303252 18 6 -0.001594308 -0.000006584 0.000772329 19 1 0.000065831 0.000020893 0.000135462 20 1 -0.000134252 -0.000005849 -0.000141318 21 6 -0.001594386 0.000006837 0.000772184 22 1 -0.000134265 0.000005895 -0.000141450 23 1 0.000065926 -0.000020935 0.000135483 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541596 RMS 0.001177643 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 = 0.003867893 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 5.41316 # 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 8 0 1.784830 -1.167212 -0.266959 2 6 0 2.405168 -0.000354 0.348319 3 1 0 2.160295 -0.000528 1.417724 4 1 0 3.471734 -0.000486 0.088968 5 8 0 1.785235 1.166969 -0.266485 6 6 0 0.880863 0.672976 -1.220538 7 1 0 0.374141 1.451283 -1.746319 8 6 0 0.880629 -0.672520 -1.220808 9 1 0 0.373626 -1.450438 -1.746894 10 6 0 -0.674992 -0.731100 1.456096 11 6 0 -0.674822 0.730864 1.456194 12 6 0 -1.327102 1.420320 0.507371 13 6 0 -1.327414 -1.420277 0.507168 14 1 0 -0.090375 -1.227195 2.227647 15 1 0 -0.090067 1.226720 2.227796 16 1 0 -1.287291 2.507134 0.459102 17 1 0 -1.287850 -2.507095 0.458751 18 6 0 -2.183464 -0.771538 -0.540926 19 1 0 -1.884971 -1.142123 -1.542230 20 1 0 -3.226168 -1.129892 -0.395803 21 6 0 -2.183327 0.771917 -0.540788 22 1 0 -3.225958 1.130430 -0.395534 23 1 0 -1.884832 1.142623 -1.542046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457719 0.000000 3 H 2.083334 1.097083 0.000000 4 H 2.081725 1.097646 1.866940 0.000000 5 O 2.334181 1.457719 2.083334 2.081725 0.000000 6 C 2.261142 2.288709 3.008484 2.980095 1.404327 7 H 3.321907 3.258807 3.912706 3.882138 2.064443 8 C 1.404325 2.288708 3.008483 2.980095 2.261142 9 H 2.064443 3.258807 3.912702 3.882142 3.321907 10 C 3.034772 3.353885 2.928150 4.426983 3.552840 11 C 3.552722 3.353864 2.928191 4.426975 3.034747 12 C 4.120562 3.996680 3.874208 5.022209 3.217092 13 C 3.217046 3.996697 3.874134 5.022203 4.120797 14 H 3.121386 3.356300 2.688160 4.332134 3.933272 15 H 3.933186 3.356239 2.688212 4.332095 3.121180 16 H 4.844163 4.464753 4.369574 5.391983 3.429713 17 H 3.429767 4.464787 4.369463 5.391981 4.844436 18 C 3.997371 4.737195 4.826904 5.742173 4.425347 19 H 3.885149 4.825256 5.140889 5.714755 4.519938 20 H 5.012793 5.791504 5.794681 6.809732 5.514204 21 C 4.425096 4.737214 4.826955 5.742205 3.997598 22 H 5.513955 5.791508 5.794713 6.809758 5.012987 23 H 4.519691 4.825347 5.141020 5.714867 3.885490 6 7 8 9 10 6 C 0.000000 7 H 1.067228 0.000000 8 C 1.345495 2.245713 0.000000 9 H 2.245713 2.901720 1.067228 0.000000 10 C 3.399483 4.014839 3.096643 3.446185 0.000000 11 C 3.096514 3.446072 3.399301 4.014610 1.461964 12 C 2.901603 2.823881 3.498664 4.026840 2.440068 13 C 3.499023 4.027326 2.901809 2.824048 1.342044 14 H 4.055112 4.814813 3.625239 4.007757 1.087741 15 H 3.624961 4.007431 4.054902 4.814597 2.184197 16 H 3.299427 2.956190 4.199068 4.825707 3.443119 17 H 4.199545 4.826313 3.299831 2.956670 2.127075 18 C 3.455227 3.596561 3.140176 2.907572 2.503041 19 H 3.323839 3.445431 2.823540 2.288713 3.259286 20 H 4.560507 4.631261 4.213739 3.858330 3.177587 21 C 3.140240 2.907832 3.454945 3.596048 2.919191 22 H 4.213773 3.858534 4.560237 4.630774 3.660772 23 H 2.823651 2.289095 3.323508 3.444787 3.736764 11 12 13 14 15 11 C 0.000000 12 C 1.342044 0.000000 13 C 2.440069 2.840597 0.000000 14 H 2.184197 3.390896 2.127815 0.000000 15 H 1.087741 2.127815 3.390897 2.453915 0.000000 16 H 2.127075 1.088614 3.927911 4.301811 2.490197 17 H 3.443119 3.927911 1.088615 2.490197 4.301810 18 C 2.919195 2.576145 1.500728 3.500520 4.005142 19 H 3.736721 3.328392 2.142025 4.176097 4.800645 20 H 3.660829 3.305413 2.122486 4.089640 4.719324 21 C 2.503040 1.500728 2.576143 4.005138 3.500520 22 H 3.177553 2.122482 3.305366 4.719254 4.089614 23 H 3.259311 2.142029 3.328431 4.800698 4.176118 16 17 18 19 20 16 H 0.000000 17 H 5.014229 0.000000 18 C 3.543004 2.194000 0.000000 19 H 4.204716 2.494720 1.108621 0.000000 20 H 4.209284 2.526663 1.112074 1.764441 0.000000 21 C 2.194001 3.543004 1.543455 2.180700 2.173802 22 H 2.526688 4.209234 2.173802 2.877092 2.260322 23 H 2.494703 4.204761 2.180696 2.284746 2.877043 21 22 23 21 C 0.000000 22 H 1.112075 0.000000 23 H 1.108620 1.764443 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8149266 0.9472608 0.8940060 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6622654690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000334 0.000000 0.000209 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505444495510E-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=3.90D-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=1.54D-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=8.37D-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 8 0.002460283 0.000014503 -0.001271753 2 6 0.000541851 -0.000000122 0.000395793 3 1 -0.000147140 0.000000039 -0.000033651 4 1 0.000069319 -0.000000051 0.000231695 5 8 0.002460213 -0.000014792 -0.001271871 6 6 0.003169037 -0.000002443 -0.002170366 7 1 0.000310973 -0.000001012 -0.000224940 8 6 0.003169233 0.000002180 -0.002170508 9 1 0.000311049 0.000000991 -0.000224995 10 6 -0.001285043 -0.000015741 0.000578049 11 6 -0.001285778 0.000015854 0.000578518 12 6 -0.002829477 0.000066428 0.001759752 13 6 -0.002828481 -0.000066094 0.001759019 14 1 -0.000091445 0.000001175 0.000037052 15 1 -0.000091577 -0.000001163 0.000037143 16 1 -0.000381023 -0.000006726 0.000251941 17 1 -0.000380869 0.000006758 0.000251820 18 6 -0.001497013 -0.000005594 0.000728197 19 1 0.000035328 0.000017072 0.000120043 20 1 -0.000123895 -0.000004975 -0.000104482 21 6 -0.001497057 0.000005805 0.000728076 22 1 -0.000123900 0.000005014 -0.000104597 23 1 0.000035412 -0.000017107 0.000120065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169233 RMS 0.001062670 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 = 0.003792087 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 5.67094 # 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 8 0 1.792987 -1.167204 -0.271200 2 6 0 2.407535 -0.000354 0.350009 3 1 0 2.152317 -0.000526 1.417061 4 1 0 3.476496 -0.000489 0.100866 5 8 0 1.793391 1.166960 -0.270727 6 6 0 0.894461 0.672959 -1.229806 7 1 0 0.389895 1.451222 -1.757678 8 6 0 0.894227 -0.672504 -1.230076 9 1 0 0.389384 -1.450379 -1.758257 10 6 0 -0.680784 -0.731117 1.458800 11 6 0 -0.680616 0.730882 1.458900 12 6 0 -1.339107 1.420550 0.514726 13 6 0 -1.339415 -1.420506 0.514520 14 1 0 -0.095453 -1.227149 2.229860 15 1 0 -0.095151 1.226674 2.230013 16 1 0 -1.306116 2.507815 0.471376 17 1 0 -1.306668 -2.507772 0.471019 18 6 0 -2.190013 -0.771513 -0.537693 19 1 0 -1.883507 -1.141512 -1.536939 20 1 0 -3.233464 -1.130364 -0.400476 21 6 0 -2.189876 0.771892 -0.537556 22 1 0 -3.233256 1.130905 -0.400212 23 1 0 -1.883363 1.142010 -1.536755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457775 0.000000 3 H 2.083382 1.097149 0.000000 4 H 2.081792 1.097611 1.867035 0.000000 5 O 2.334164 1.457775 2.083382 2.081793 0.000000 6 C 2.261078 2.288790 3.006940 2.981799 1.404259 7 H 3.321813 3.258879 3.910585 3.884426 2.064372 8 C 1.404258 2.288789 3.006938 2.981799 2.261078 9 H 2.064371 3.258879 3.910582 3.884428 3.321813 10 C 3.050019 3.361718 2.926084 4.434048 3.565881 11 C 3.565767 3.361700 2.926127 4.434044 3.049998 12 C 4.138135 4.010415 3.876042 5.037923 3.239412 13 C 3.239362 4.010428 3.875966 5.037912 4.138365 14 H 3.134501 3.362114 2.686580 4.335450 3.943656 15 H 3.943575 3.362060 2.686638 4.335419 3.134303 16 H 4.864322 4.482951 4.375712 5.413155 3.457681 17 H 3.457727 4.482978 4.375598 5.413145 4.864587 18 C 4.011468 4.745540 4.824035 5.754265 4.438069 19 H 3.888363 4.824506 5.129896 5.719613 4.522379 20 H 5.028249 5.801812 5.795396 6.822869 5.528455 21 C 4.437819 4.745559 4.824085 5.754297 4.011695 22 H 5.528207 5.801819 5.795430 6.822896 5.028444 23 H 4.522129 4.824591 5.130023 5.719721 3.888698 6 7 8 9 10 6 C 0.000000 7 H 1.067207 0.000000 8 C 1.345463 2.245647 0.000000 9 H 2.245646 2.901601 1.067207 0.000000 10 C 3.417811 4.031711 3.116754 3.465841 0.000000 11 C 3.116627 3.465727 3.417633 4.031488 1.461999 12 C 2.931059 2.855558 3.523207 4.049242 2.440151 13 C 3.523559 4.049719 2.931259 2.855723 1.341908 14 H 4.069352 4.828011 3.641188 4.023676 1.087747 15 H 3.640917 4.023353 4.069147 4.827803 2.184189 16 H 3.332155 2.993580 4.225030 4.849049 3.443360 17 H 4.225497 4.849645 3.332548 2.994051 2.126957 18 C 3.475557 3.617297 3.162552 2.933244 2.503076 19 H 3.332228 3.455337 2.833715 2.304433 3.254139 20 H 4.580342 4.651378 4.235057 3.882139 3.183156 21 C 3.162615 2.933497 3.475278 3.616792 2.919218 22 H 4.235090 3.882337 4.580074 4.650896 3.665810 23 H 2.833820 2.304804 3.331895 3.454696 3.732044 11 12 13 14 15 11 C 0.000000 12 C 1.341908 0.000000 13 C 2.440151 2.841055 0.000000 14 H 2.184188 3.390968 2.127726 0.000000 15 H 1.087747 2.127727 3.390969 2.453823 0.000000 16 H 2.126957 1.088629 3.928698 4.302084 2.490092 17 H 3.443360 3.928699 1.088629 2.490092 4.302083 18 C 2.919221 2.576192 1.500620 3.500591 4.005171 19 H 3.732004 3.327140 2.140645 4.170521 4.795461 20 H 3.665862 3.306561 2.123399 4.095748 4.724839 21 C 2.503075 1.500620 2.576191 4.005168 3.500591 22 H 3.183125 2.123395 3.306518 4.724776 4.095724 23 H 3.254163 2.140648 3.327176 4.795511 4.170541 16 17 18 19 20 16 H 0.000000 17 H 5.015587 0.000000 18 C 3.543089 2.193717 0.000000 19 H 4.205270 2.496259 1.108755 0.000000 20 H 4.208461 2.523747 1.111933 1.764670 0.000000 21 C 2.193718 3.543089 1.543406 2.180309 2.174040 22 H 2.523770 4.208415 2.174040 2.877125 2.261269 23 H 2.496242 4.205312 2.180305 2.283522 2.877080 21 22 23 21 C 0.000000 22 H 1.111933 0.000000 23 H 1.108754 1.764672 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8105274 0.9393078 0.8879114 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1390065033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000356 0.000000 0.000228 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511901402767E-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=8.77D-08 Max=8.10D-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=2.82D-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 8 0.002329173 0.000013362 -0.001213058 2 6 0.000503056 -0.000000106 0.000347227 3 1 -0.000138026 0.000000034 -0.000039850 4 1 0.000058522 -0.000000044 0.000217047 5 8 0.002329050 -0.000013621 -0.001213090 6 6 0.002836734 -0.000001829 -0.001899912 7 1 0.000280306 -0.000001242 -0.000199156 8 6 0.002836915 0.000001589 -0.001900040 9 1 0.000280370 0.000001223 -0.000199200 10 6 -0.001278482 -0.000010697 0.000588240 11 6 -0.001279095 0.000010826 0.000588638 12 6 -0.002460433 0.000044247 0.001498049 13 6 -0.002459581 -0.000043964 0.001497431 14 1 -0.000096867 0.000001087 0.000042289 15 1 -0.000096976 -0.000001075 0.000042366 16 1 -0.000318338 -0.000006976 0.000207411 17 1 -0.000318203 0.000007000 0.000207309 18 6 -0.001400061 -0.000004478 0.000682857 19 1 0.000010774 0.000013734 0.000105390 20 1 -0.000114804 -0.000004223 -0.000074005 21 6 -0.001400076 0.000004658 0.000682751 22 1 -0.000114804 0.000004256 -0.000074104 23 1 0.000010848 -0.000013762 0.000105411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002836915 RMS 0.000959849 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 = 0.003770882 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 5.92871 # 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 8 0 1.801549 -1.167199 -0.275684 2 6 0 2.409992 -0.000355 0.351639 3 1 0 2.144013 -0.000524 1.416137 4 1 0 3.481337 -0.000492 0.113155 5 8 0 1.801952 1.166954 -0.275211 6 6 0 0.908020 0.672946 -1.238849 7 1 0 0.405682 1.451158 -1.768884 8 6 0 0.907787 -0.672492 -1.239120 9 1 0 0.405174 -1.450316 -1.769465 10 6 0 -0.687170 -0.731127 1.461826 11 6 0 -0.687005 0.730892 1.461928 12 6 0 -1.350725 1.420715 0.521699 13 6 0 -1.351029 -1.420669 0.521491 14 1 0 -0.101368 -1.227097 2.232575 15 1 0 -0.101073 1.226623 2.232732 16 1 0 -1.323609 2.508316 0.482604 17 1 0 -1.324154 -2.508271 0.482242 18 6 0 -2.196824 -0.771491 -0.534331 19 1 0 -1.883228 -1.140961 -1.531704 20 1 0 -3.240875 -1.130795 -0.404061 21 6 0 -2.196687 0.771871 -0.534195 22 1 0 -3.240668 1.131337 -0.403803 23 1 0 -1.883080 1.141459 -1.531520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457829 0.000000 3 H 2.083428 1.097224 0.000000 4 H 2.081848 1.097568 1.867137 0.000000 5 O 2.334154 1.457829 2.083428 2.081849 0.000000 6 C 2.261021 2.288867 3.005028 2.983856 1.404193 7 H 3.321729 3.258952 3.908137 3.887031 2.064316 8 C 1.404192 2.288866 3.005027 2.983856 2.261021 9 H 2.064315 3.258952 3.908135 3.887033 3.321730 10 C 3.066402 3.370306 2.924289 4.441756 3.579908 11 C 3.579797 3.370290 2.924334 4.441755 3.066384 12 C 4.155712 4.023848 3.877258 5.053272 3.261722 13 C 3.261668 4.023857 3.877180 5.053257 4.155938 14 H 3.148975 3.368938 2.685663 4.339617 3.955136 15 H 3.955061 3.368892 2.685727 4.339595 3.148784 16 H 4.883751 4.500040 4.380658 5.433058 3.484633 17 H 3.484672 4.500061 4.380540 5.433040 4.884010 18 C 4.026222 4.754193 4.820952 5.766731 4.451395 19 H 3.893052 4.824905 5.119476 5.725801 4.526124 20 H 5.044189 5.812167 5.795486 6.836171 5.543136 21 C 4.451147 4.754212 4.821002 5.766764 4.026447 22 H 5.542890 5.812176 5.795522 6.836201 5.044385 23 H 4.525872 4.824987 5.119598 5.725904 3.893382 6 7 8 9 10 6 C 0.000000 7 H 1.067190 0.000000 8 C 1.345438 2.245585 0.000000 9 H 2.245584 2.901475 1.067190 0.000000 10 C 3.436524 4.048974 3.137266 3.485928 0.000000 11 C 3.137142 3.485814 3.436351 4.048756 1.462020 12 C 2.959834 2.886636 3.547235 4.071294 2.440198 13 C 3.547580 4.071762 2.960029 2.886799 1.341793 14 H 4.084092 4.841676 3.657683 4.040141 1.087751 15 H 3.657417 4.039820 4.083894 4.841474 2.184169 16 H 3.363354 3.029394 4.249824 4.871476 3.443533 17 H 4.250282 4.872061 3.363737 3.029856 2.126869 18 C 3.496111 3.638313 3.185143 2.959181 2.503064 19 H 3.341719 3.466187 2.845142 2.321426 3.249575 20 H 4.600400 4.671895 4.256614 3.906418 3.187896 21 C 3.185204 2.959428 3.495835 3.637814 2.919203 22 H 4.256646 3.906610 4.600134 4.671417 3.670108 23 H 2.845241 2.321786 3.341385 3.465548 3.727854 11 12 13 14 15 11 C 0.000000 12 C 1.341793 0.000000 13 C 2.440198 2.841384 0.000000 14 H 2.184168 3.391002 2.127659 0.000000 15 H 1.087752 2.127659 3.391002 2.453720 0.000000 16 H 2.126869 1.088641 3.929273 4.302276 2.490036 17 H 3.443534 3.929274 1.088642 2.490036 4.302276 18 C 2.919205 2.576208 1.500520 3.500611 4.005155 19 H 3.727817 3.325990 2.139411 4.165602 4.790878 20 H 3.670156 3.307552 2.124192 4.100930 4.729530 21 C 2.503063 1.500521 2.576207 4.005153 3.500611 22 H 3.187868 2.124189 3.307513 4.729472 4.100908 23 H 3.249598 2.139414 3.326023 4.790925 4.165620 16 17 18 19 20 16 H 0.000000 17 H 5.016587 0.000000 18 C 3.543133 2.193486 0.000000 19 H 4.205691 2.497614 1.108874 0.000000 20 H 4.207756 2.521269 1.111807 1.764904 0.000000 21 C 2.193487 3.543133 1.543362 2.179956 2.174259 22 H 2.521290 4.207714 2.174259 2.877177 2.262132 23 H 2.497599 4.205730 2.179953 2.282420 2.877135 21 22 23 21 C 0.000000 22 H 1.111807 0.000000 23 H 1.108874 1.764906 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062616 0.9312955 0.8817190 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6121896824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000377 0.000000 0.000243 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517699102359E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002188363 0.000013062 -0.001142594 2 6 0.000471401 -0.000000096 0.000297204 3 1 -0.000126599 0.000000032 -0.000045090 4 1 0.000048649 -0.000000039 0.000200323 5 8 0.002188189 -0.000013292 -0.001142560 6 6 0.002540372 -0.000001446 -0.001666272 7 1 0.000251970 -0.000001387 -0.000175879 8 6 0.002540533 0.000001228 -0.001666387 9 1 0.000252024 0.000001368 -0.000175915 10 6 -0.001255417 -0.000006731 0.000590749 11 6 -0.001255932 0.000006867 0.000591085 12 6 -0.002139161 0.000029198 0.001273756 13 6 -0.002138433 -0.000028958 0.001273233 14 1 -0.000099663 0.000001019 0.000045969 15 1 -0.000099755 -0.000001006 0.000046035 16 1 -0.000265089 -0.000006149 0.000169663 17 1 -0.000264972 0.000006168 0.000169576 18 6 -0.001303548 -0.000003365 0.000636325 19 1 -0.000008200 0.000010899 0.000091863 20 1 -0.000106528 -0.000003564 -0.000049555 21 6 -0.001303543 0.000003521 0.000636230 22 1 -0.000106526 0.000003592 -0.000049642 23 1 -0.000008133 -0.000010922 0.000091883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540533 RMS 0.000867538 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 = 0.003855143 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 6.18650 # 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 8 0 1.810456 -1.167196 -0.280362 2 6 0 2.412565 -0.000355 0.353169 3 1 0 2.135559 -0.000523 1.414934 4 1 0 3.486238 -0.000494 0.125644 5 8 0 1.810858 1.166950 -0.279889 6 6 0 0.921528 0.672936 -1.247680 7 1 0 0.421450 1.451091 -1.779904 8 6 0 0.921296 -0.672483 -1.247952 9 1 0 0.420945 -1.450250 -1.780487 10 6 0 -0.694113 -0.731132 1.465165 11 6 0 -0.693951 0.730898 1.465268 12 6 0 -1.361960 1.420830 0.528302 13 6 0 -1.362260 -1.420784 0.528091 14 1 0 -0.108069 -1.227040 2.235775 15 1 0 -0.107780 1.226567 2.235935 16 1 0 -1.339810 2.508679 0.492814 17 1 0 -1.340347 -2.508633 0.492446 18 6 0 -2.203864 -0.771471 -0.530862 19 1 0 -1.884061 -1.140470 -1.526554 20 1 0 -3.248395 -1.131182 -0.406628 21 6 0 -2.203728 0.771852 -0.530726 22 1 0 -3.248188 1.131726 -0.406375 23 1 0 -1.883909 1.140966 -1.526369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457880 0.000000 3 H 2.083470 1.097305 0.000000 4 H 2.081894 1.097516 1.867244 0.000000 5 O 2.334146 1.457880 2.083470 2.081894 0.000000 6 C 2.260970 2.288937 3.002821 2.986180 1.404129 7 H 3.321655 3.259024 3.905425 3.889877 2.064277 8 C 1.404128 2.288936 3.002820 2.986179 2.260970 9 H 2.064276 3.259023 3.905423 3.889878 3.321655 10 C 3.083809 3.379648 2.922902 4.450110 3.594831 11 C 3.594724 3.379636 2.922950 4.450113 3.083793 12 C 4.173253 4.037013 3.878015 5.068266 3.283961 13 C 3.283905 4.037019 3.877934 5.068247 4.173473 14 H 3.164690 3.376767 2.685515 4.344665 3.967623 15 H 3.967553 3.376727 2.685584 4.344649 3.164506 16 H 4.902452 4.516090 4.384585 5.451743 3.510557 17 H 3.510590 4.516105 4.384464 5.451718 4.902704 18 C 4.041549 4.763145 4.817788 5.779505 4.465251 19 H 3.899124 4.826408 5.109714 5.733186 4.531091 20 H 5.060555 5.822588 5.795123 6.849603 5.558194 21 C 4.465004 4.763164 4.817839 5.779538 4.041772 22 H 5.557950 5.822598 5.795162 6.849633 5.060750 23 H 4.530836 4.826485 5.109832 5.733285 3.899447 6 7 8 9 10 6 C 0.000000 7 H 1.067176 0.000000 8 C 1.345419 2.245526 0.000000 9 H 2.245526 2.901342 1.067177 0.000000 10 C 3.455609 4.066578 3.158162 3.506386 0.000000 11 C 3.158041 3.506272 3.455440 4.066366 1.462030 12 C 2.987938 2.917067 3.570756 4.092965 2.440220 13 C 3.571094 4.093425 2.988128 2.917229 1.341696 14 H 4.099321 4.855765 3.674707 4.057097 1.087755 15 H 3.674447 4.056780 4.099129 4.855569 2.184138 16 H 3.393069 3.063621 4.273483 4.892983 3.443656 17 H 4.273932 4.893559 3.393443 3.064074 2.126807 18 C 3.516847 3.659531 3.207903 2.985286 2.503018 19 H 3.352244 3.477895 2.857736 2.339552 3.245599 20 H 4.620656 4.692737 4.278382 3.931075 3.191866 21 C 3.207963 2.985527 3.516574 3.659037 2.919157 22 H 4.278413 3.931262 4.620392 4.692263 3.673719 23 H 2.857830 2.339901 3.351908 3.477259 3.724197 11 12 13 14 15 11 C 0.000000 12 C 1.341696 0.000000 13 C 2.440220 2.841614 0.000000 14 H 2.184138 3.391006 2.127608 0.000000 15 H 1.087755 2.127608 3.391006 2.453606 0.000000 16 H 2.126807 1.088653 3.929686 4.302405 2.490017 17 H 3.443657 3.929686 1.088653 2.490017 4.302405 18 C 2.919159 2.576202 1.500429 3.500597 4.005108 19 H 3.724162 3.324948 2.138321 4.161341 4.786895 20 H 3.673762 3.308399 2.124870 4.105256 4.733454 21 C 2.503018 1.500429 2.576201 4.005106 3.500597 22 H 3.191840 2.124868 3.308362 4.733401 4.105237 23 H 3.245620 2.138324 3.324979 4.786939 4.161358 16 17 18 19 20 16 H 0.000000 17 H 5.017312 0.000000 18 C 3.543147 2.193297 0.000000 19 H 4.205989 2.498771 1.108980 0.000000 20 H 4.207171 2.519197 1.111697 1.765142 0.000000 21 C 2.193298 3.543146 1.543323 2.179641 2.174458 22 H 2.519216 4.207131 2.174458 2.877241 2.262908 23 H 2.498756 4.206024 2.179638 2.281435 2.877203 21 22 23 21 C 0.000000 22 H 1.111697 0.000000 23 H 1.108979 1.765143 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8021208 0.9232477 0.8754478 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0828045739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000394 0.000000 0.000255 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522911283306E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-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 8 0.002040625 0.000013224 -0.001063805 2 6 0.000445869 -0.000000082 0.000246975 3 1 -0.000113499 0.000000028 -0.000049102 4 1 0.000039994 -0.000000032 0.000182096 5 8 0.002040414 -0.000013434 -0.001063723 6 6 0.002275947 -0.000001198 -0.001464175 7 1 0.000226075 -0.000001462 -0.000155100 8 6 0.002276095 0.000000997 -0.001464280 9 1 0.000226119 0.000001446 -0.000155129 10 6 -0.001217652 -0.000003752 0.000584949 11 6 -0.001218085 0.000003890 0.000585236 12 6 -0.001861963 0.000019194 0.001083873 13 6 -0.001861336 -0.000018989 0.001083431 14 1 -0.000100137 0.000000956 0.000048132 15 1 -0.000100215 -0.000000943 0.000048187 16 1 -0.000220609 -0.000004878 0.000138308 17 1 -0.000220507 0.000004892 0.000138235 18 6 -0.001207770 -0.000002380 0.000588940 19 1 -0.000022113 0.000008543 0.000079704 20 1 -0.000098730 -0.000003000 -0.000030626 21 6 -0.001207747 0.000002518 0.000588854 22 1 -0.000098724 0.000003024 -0.000030703 23 1 -0.000022053 -0.000008562 0.000079723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276095 RMS 0.000784248 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 = 0.004056729 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 6.44429 # 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 8 0 1.819647 -1.167192 -0.285184 2 6 0 2.415281 -0.000356 0.354556 3 1 0 2.127142 -0.000521 1.413442 4 1 0 3.491190 -0.000497 0.138139 5 8 0 1.820049 1.166946 -0.284710 6 6 0 0.934980 0.672928 -1.256313 7 1 0 0.437163 1.451022 -1.790722 8 6 0 0.934749 -0.672477 -1.256585 9 1 0 0.436662 -1.450182 -1.791307 10 6 0 -0.701563 -0.731133 1.468798 11 6 0 -0.701403 0.730900 1.468903 12 6 0 -1.372834 1.420910 0.534560 13 6 0 -1.373131 -1.420862 0.534346 14 1 0 -0.115486 -1.226977 2.239427 15 1 0 -0.115202 1.226505 2.239591 16 1 0 -1.354811 2.508940 0.502074 17 1 0 -1.355341 -2.508891 0.501701 18 6 0 -2.211100 -0.771453 -0.527309 19 1 0 -1.885895 -1.140033 -1.521509 20 1 0 -3.256012 -1.131527 -0.408283 21 6 0 -2.210963 0.771835 -0.527173 22 1 0 -3.255806 1.132073 -0.408035 23 1 0 -1.885738 1.140528 -1.521324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457928 0.000000 3 H 2.083508 1.097390 0.000000 4 H 2.081930 1.097459 1.867357 0.000000 5 O 2.334138 1.457928 2.083508 2.081930 0.000000 6 C 2.260923 2.288996 3.000397 2.988680 1.404070 7 H 3.321589 3.259090 3.902522 3.892877 2.064254 8 C 1.404069 2.288995 3.000396 2.988679 2.260923 9 H 2.064253 3.259089 3.902520 3.892877 3.321589 10 C 3.102112 3.389733 2.922060 4.459109 3.610543 11 C 3.610439 3.389723 2.922109 4.459115 3.102098 12 C 4.190726 4.049965 3.878497 5.082939 3.306085 13 C 3.306026 4.049967 3.878414 5.082916 4.190942 14 H 3.181505 3.385576 2.686229 4.350606 3.981008 15 H 3.980945 3.385542 2.686303 4.350598 3.181327 16 H 4.920458 4.531216 4.387708 5.469318 3.535493 17 H 3.535519 4.531225 4.387583 5.469285 4.920703 18 C 4.057359 4.772387 4.814686 5.792521 4.479554 19 H 3.906441 4.828934 5.100676 5.741604 4.537162 20 H 5.077277 5.833098 5.794498 6.863128 5.573566 21 C 4.479309 4.772406 4.814736 5.792554 4.057580 22 H 5.573324 5.833109 5.794539 6.863160 5.077472 23 H 4.536904 4.829007 5.100789 5.741699 3.906759 6 7 8 9 10 6 C 0.000000 7 H 1.067166 0.000000 8 C 1.345405 2.245471 0.000000 9 H 2.245471 2.901205 1.067166 0.000000 10 C 3.475038 4.084479 3.179413 3.527162 0.000000 11 C 3.179294 3.527048 3.474874 4.084273 1.462033 12 C 3.015411 2.946851 3.593801 4.114256 2.440225 13 C 3.594133 4.114708 3.015597 2.947011 1.341615 14 H 4.115011 4.870236 3.692230 4.074495 1.087757 15 H 3.691975 4.074180 4.114825 4.870047 2.184099 16 H 3.421404 3.096332 4.296088 4.913616 3.443742 17 H 4.296529 4.914182 3.421768 3.096777 2.126764 18 C 3.537726 3.680884 3.230790 3.011480 2.502952 19 H 3.363702 3.490364 2.871380 2.358655 3.242187 20 H 4.641080 4.713835 4.300328 3.956025 3.195146 21 C 3.230849 3.011715 3.537454 3.680396 2.919093 22 H 4.300357 3.956207 4.640817 4.713364 3.676710 23 H 2.871468 2.358994 3.363364 3.489729 3.721050 11 12 13 14 15 11 C 0.000000 12 C 1.341615 0.000000 13 C 2.440225 2.841772 0.000000 14 H 2.184099 3.390988 2.127572 0.000000 15 H 1.087758 2.127572 3.390988 2.453483 0.000000 16 H 2.126764 1.088664 3.929977 4.302487 2.490027 17 H 3.443743 3.929977 1.088664 2.490027 4.302487 18 C 2.919094 2.576181 1.500345 3.500561 4.005042 19 H 3.721018 3.324015 2.137365 4.157709 4.783485 20 H 3.676749 3.309115 2.125442 4.108817 4.736691 21 C 2.502952 1.500345 2.576181 4.005041 3.500561 22 H 3.195123 2.125439 3.309082 4.736642 4.108799 23 H 3.242206 2.137368 3.324043 4.783526 4.157724 16 17 18 19 20 16 H 0.000000 17 H 5.017831 0.000000 18 C 3.543140 2.193143 0.000000 19 H 4.206178 2.499728 1.109073 0.000000 20 H 4.206698 2.517489 1.111603 1.765379 0.000000 21 C 2.193143 3.543139 1.543289 2.179360 2.174637 22 H 2.517507 4.206662 2.174638 2.877316 2.263600 23 H 2.499714 4.206211 2.179358 2.280561 2.877281 21 22 23 21 C 0.000000 22 H 1.111603 0.000000 23 H 1.109072 1.765381 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980979 0.9151863 0.8691160 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5518000078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527600932527E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-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 8 0.001888841 0.000013543 -0.000979960 2 6 0.000425258 -0.000000073 0.000197904 3 1 -0.000099396 0.000000025 -0.000051721 4 1 0.000032731 -0.000000027 0.000162985 5 8 0.001888603 -0.000013733 -0.000979846 6 6 0.002039728 -0.000001015 -0.001288937 7 1 0.000202602 -0.000001482 -0.000136691 8 6 0.002039863 0.000000831 -0.001289032 9 1 0.000202640 0.000001467 -0.000136714 10 6 -0.001167456 -0.000001646 0.000570976 11 6 -0.001167824 0.000001780 0.000571221 12 6 -0.001624446 0.000012663 0.000924812 13 6 -0.001623910 -0.000012487 0.000924436 14 1 -0.000098626 0.000000895 0.000048890 15 1 -0.000098693 -0.000000882 0.000048936 16 1 -0.000184010 -0.000003581 0.000112761 17 1 -0.000183922 0.000003592 0.000112697 18 6 -0.001113240 -0.000001588 0.000541252 19 1 -0.000031602 0.000006634 0.000069019 20 1 -0.000091198 -0.000002506 -0.000016564 21 6 -0.001113206 0.000001712 0.000541170 22 1 -0.000091190 0.000002528 -0.000016632 23 1 -0.000031547 -0.000006650 0.000069036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039863 RMS 0.000708696 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 = 0.004345031 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 6.70208 # 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 8 0 1.829062 -1.167186 -0.290102 2 6 0 2.418171 -0.000356 0.355764 3 1 0 2.118945 -0.000519 1.411661 4 1 0 3.496190 -0.000499 0.150448 5 8 0 1.829462 1.166939 -0.289627 6 6 0 0.948375 0.672923 -1.264765 7 1 0 0.452804 1.450951 -1.801337 8 6 0 0.948145 -0.672472 -1.265037 9 1 0 0.452306 -1.450113 -1.801924 10 6 0 -0.709464 -0.731132 1.472699 11 6 0 -0.709307 0.730899 1.472805 12 6 0 -1.383387 1.420963 0.540510 13 6 0 -1.383681 -1.420914 0.540294 14 1 0 -0.123540 -1.226910 2.243487 15 1 0 -0.123261 1.226440 2.243655 16 1 0 -1.368748 2.509125 0.510487 17 1 0 -1.369272 -2.509075 0.510109 18 6 0 -2.218494 -0.771438 -0.523695 19 1 0 -1.888596 -1.139647 -1.516577 20 1 0 -3.263711 -1.131832 -0.409153 21 6 0 -2.218357 0.771820 -0.523560 22 1 0 -3.263505 1.132381 -0.408910 23 1 0 -1.888434 1.140141 -1.516392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.457973 0.000000 3 H 2.083540 1.097476 0.000000 4 H 2.081960 1.097397 1.867474 0.000000 5 O 2.334125 1.457973 2.083540 2.081960 0.000000 6 C 2.260880 2.289043 2.997834 2.991268 1.404015 7 H 3.321530 3.259147 3.899505 3.895943 2.064247 8 C 1.404014 2.289042 2.997834 2.991267 2.260880 9 H 2.064246 3.259147 3.899504 3.895943 3.321530 10 C 3.121173 3.400540 2.921886 4.468746 3.626928 11 C 3.626829 3.400534 2.921937 4.468755 3.121161 12 C 4.208119 4.062773 3.878897 5.097350 3.328071 13 C 3.328010 4.062771 3.878813 5.097322 4.208330 14 H 3.199264 3.395324 2.687881 4.357446 3.995172 15 H 3.995114 3.395296 2.687960 4.357444 3.199092 16 H 4.937833 4.545568 4.390265 5.485933 3.559522 17 H 3.559542 4.545571 4.390137 5.485893 4.938072 18 C 4.073560 4.781911 4.811787 5.805724 4.494223 19 H 3.914841 4.832378 5.092403 5.750873 4.544194 20 H 5.094287 5.843724 5.793808 6.876723 5.589190 21 C 4.493979 4.781930 4.811837 5.805757 4.073780 22 H 5.588950 5.843737 5.793851 6.876756 5.094481 23 H 4.543932 4.832447 5.092512 5.750964 3.915152 6 7 8 9 10 6 C 0.000000 7 H 1.067159 0.000000 8 C 1.345395 2.245419 0.000000 9 H 2.245419 2.901064 1.067159 0.000000 10 C 3.494782 4.102641 3.200985 3.548211 0.000000 11 C 3.200869 3.548096 3.494622 4.102440 1.462031 12 C 3.042318 2.976028 3.616423 4.135196 2.440217 13 C 3.616749 4.135640 3.042498 2.976186 1.341547 14 H 4.131125 4.885050 3.710210 4.092282 1.087759 15 H 3.709959 4.091970 4.130944 4.884867 2.184054 16 H 3.448509 3.127669 4.317759 4.933462 3.443802 17 H 4.318191 4.934020 3.448866 3.128105 2.126737 18 C 3.558711 3.702326 3.253765 3.037703 2.502875 19 H 3.375977 3.503490 2.885935 2.378577 3.239291 20 H 4.661639 4.735127 4.322416 3.981193 3.197828 21 C 3.253822 3.037933 3.558441 3.701843 2.919019 22 H 4.322444 3.981368 4.661378 4.734660 3.679165 23 H 2.886017 2.378905 3.375637 3.502857 3.718372 11 12 13 14 15 11 C 0.000000 12 C 1.341547 0.000000 13 C 2.440217 2.841877 0.000000 14 H 2.184054 3.390956 2.127548 0.000000 15 H 1.087759 2.127549 3.390956 2.453350 0.000000 16 H 2.126737 1.088675 3.930181 4.302534 2.490059 17 H 3.443802 3.930181 1.088675 2.490060 4.302534 18 C 2.919020 2.576152 1.500268 3.500512 4.004965 19 H 3.718343 3.323186 2.136532 4.154651 4.780598 20 H 3.679200 3.309719 2.125919 4.111717 4.739331 21 C 2.502875 1.500268 2.576151 4.004964 3.500513 22 H 3.197807 2.125917 3.309689 4.739288 4.111701 23 H 3.239309 2.136534 3.323212 4.780635 4.154665 16 17 18 19 20 16 H 0.000000 17 H 5.018201 0.000000 18 C 3.543120 2.193015 0.000000 19 H 4.206277 2.500498 1.109156 0.000000 20 H 4.206328 2.516096 1.111522 1.765614 0.000000 21 C 2.193015 3.543119 1.543258 2.179113 2.174798 22 H 2.516112 4.206295 2.174798 2.877396 2.264213 23 H 2.500486 4.206307 2.179110 2.279788 2.877365 21 22 23 21 C 0.000000 22 H 1.111523 0.000000 23 H 1.109155 1.765615 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941868 0.9071300 0.8627393 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0200071776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531821539410E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-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 8 0.001735875 0.000013762 -0.000893975 2 6 0.000408248 -0.000000062 0.000151287 3 1 -0.000084941 0.000000022 -0.000052897 4 1 0.000026917 -0.000000022 0.000143634 5 8 0.001735622 -0.000013937 -0.000893842 6 6 0.001828243 -0.000000875 -0.001136483 7 1 0.000181449 -0.000001468 -0.000120465 8 6 0.001828370 0.000000706 -0.001136570 9 1 0.000181481 0.000001454 -0.000120485 10 6 -0.001107359 -0.000000278 0.000549635 11 6 -0.001107673 0.000000407 0.000549848 12 6 -0.001421793 0.000008448 0.000792568 13 6 -0.001421332 -0.000008296 0.000792250 14 1 -0.000095488 0.000000836 0.000048423 15 1 -0.000095545 -0.000000824 0.000048462 16 1 -0.000154263 -0.000002481 0.000092291 17 1 -0.000154187 0.000002491 0.000092237 18 6 -0.001020647 -0.000001014 0.000493930 19 1 -0.000037381 0.000005128 0.000059790 20 1 -0.000083835 -0.000002076 -0.000006618 21 6 -0.001020603 0.000001125 0.000493853 22 1 -0.000083827 0.000002096 -0.000006680 23 1 -0.000037331 -0.000005142 0.000059806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828370 RMS 0.000639825 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 = 0.004667064 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 6.95989 # 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 8 0 1.838642 -1.167178 -0.295072 2 6 0 2.421263 -0.000356 0.356761 3 1 0 2.111135 -0.000518 1.409597 4 1 0 3.501245 -0.000501 0.162398 5 8 0 1.839041 1.166929 -0.294597 6 6 0 0.961719 0.672919 -1.273054 7 1 0 0.468370 1.450880 -1.811759 8 6 0 0.961489 -0.672470 -1.273327 9 1 0 0.467874 -1.450043 -1.812348 10 6 0 -0.717759 -0.731128 1.476835 11 6 0 -0.717604 0.730896 1.476944 12 6 0 -1.393669 1.420998 0.546197 13 6 0 -1.393959 -1.420948 0.545979 14 1 0 -0.132146 -1.226840 2.247905 15 1 0 -0.131872 1.226370 2.248076 16 1 0 -1.381782 2.509258 0.518175 17 1 0 -1.382299 -2.509206 0.517792 18 6 0 -2.226012 -0.771424 -0.520044 19 1 0 -1.892016 -1.139306 -1.511759 20 1 0 -3.271476 -1.132102 -0.409381 21 6 0 -2.225875 0.771808 -0.519910 22 1 0 -3.271271 1.132652 -0.409143 23 1 0 -1.891849 1.139799 -1.511574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458014 0.000000 3 H 2.083566 1.097562 0.000000 4 H 2.081985 1.097333 1.867595 0.000000 5 O 2.334107 1.458014 2.083566 2.081985 0.000000 6 C 2.260840 2.289075 2.995212 2.993863 1.403966 7 H 3.321477 3.259196 3.896456 3.898992 2.064255 8 C 1.403965 2.289075 2.995211 2.993862 2.260840 9 H 2.064254 3.259195 3.896455 3.898992 3.321477 10 C 3.140858 3.412045 2.922491 4.479013 3.643875 11 C 3.643779 3.412041 2.922545 4.479025 3.140846 12 C 4.225426 4.075517 3.879410 5.111570 3.349911 13 C 3.349848 4.075513 3.879323 5.111539 4.225632 14 H 3.217810 3.405963 2.690527 4.365178 4.009991 15 H 4.009938 3.405940 2.690610 4.365181 3.217642 16 H 4.954663 4.559316 4.392502 5.501765 3.582756 17 H 3.582772 4.559314 4.392370 5.501719 4.954895 18 C 4.090067 4.791711 4.809227 5.819066 4.509180 19 H 3.924145 4.836626 5.084917 5.760811 4.552031 20 H 5.111518 5.854494 5.793244 6.890371 5.605008 21 C 4.508937 4.791730 4.809276 5.819099 4.090285 22 H 5.604770 5.854507 5.793288 6.890404 5.111710 23 H 4.551767 4.836689 5.085022 5.760897 3.924450 6 7 8 9 10 6 C 0.000000 7 H 1.067155 0.000000 8 C 1.345388 2.245370 0.000000 9 H 2.245370 2.900922 1.067155 0.000000 10 C 3.514809 4.121033 3.222842 3.569495 0.000000 11 C 3.222728 3.569380 3.514652 4.120837 1.462024 12 C 3.068737 3.004669 3.638687 4.155833 2.440202 13 C 3.639007 4.156271 3.068914 3.004825 1.341489 14 H 4.147622 4.900170 3.728598 4.110413 1.087760 15 H 3.728352 4.110104 4.147447 4.899993 2.184004 16 H 3.474570 3.157818 4.338639 4.952638 3.443843 17 H 4.339063 4.953187 3.474918 3.158247 2.126721 18 C 3.579773 3.723823 3.276796 3.063918 2.502794 19 H 3.388943 3.517169 2.901254 2.399165 3.236848 20 H 4.682304 4.756565 4.344613 4.006513 3.200010 21 C 3.276852 3.064142 3.579506 3.723345 2.918941 22 H 4.344640 4.006683 4.682044 4.756101 3.681170 23 H 2.901330 2.399482 3.388601 3.516538 3.716106 11 12 13 14 15 11 C 0.000000 12 C 1.341489 0.000000 13 C 2.440202 2.841945 0.000000 14 H 2.184004 3.390913 2.127535 0.000000 15 H 1.087760 2.127535 3.390913 2.453209 0.000000 16 H 2.126720 1.088686 3.930323 4.302555 2.490108 17 H 3.443843 3.930323 1.088686 2.490108 4.302555 18 C 2.918942 2.576117 1.500199 3.500460 4.004884 19 H 3.716079 3.322452 2.135806 4.152093 4.778168 20 H 3.681202 3.310228 2.126315 4.114066 4.741475 21 C 2.502794 1.500199 2.576117 4.004883 3.500460 22 H 3.199991 2.126313 3.310201 4.741435 4.114052 23 H 3.236864 2.135808 3.322475 4.778202 4.152106 16 17 18 19 20 16 H 0.000000 17 H 5.018464 0.000000 18 C 3.543092 2.192907 0.000000 19 H 4.206303 2.501103 1.109229 0.000000 20 H 4.206044 2.514967 1.111454 1.765843 0.000000 21 C 2.192908 3.543092 1.543232 2.178895 2.174942 22 H 2.514981 4.206015 2.174942 2.877482 2.264754 23 H 2.501092 4.206330 2.178892 2.279105 2.877453 21 22 23 21 C 0.000000 22 H 1.111454 0.000000 23 H 1.109229 1.765845 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903823 0.8990935 0.8563312 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4881017781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535618645075E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.64D-06 Max=1.88D-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 8 0.001584392 0.000013736 -0.000808391 2 6 0.000393496 -0.000000056 0.000108301 3 1 -0.000070724 0.000000018 -0.000052700 4 1 0.000022474 -0.000000018 0.000124640 5 8 0.001584134 -0.000013892 -0.000808248 6 6 0.001638410 -0.000000745 -0.001003296 7 1 0.000162445 -0.000001433 -0.000106187 8 6 0.001638535 0.000000589 -0.001003380 9 1 0.000162473 0.000001419 -0.000106203 10 6 -0.001039965 0.000000531 0.000522204 11 6 -0.001040235 -0.000000409 0.000522388 12 6 -0.001249015 0.000005744 0.000683010 13 6 -0.001248621 -0.000005610 0.000682738 14 1 -0.000091084 0.000000777 0.000046950 15 1 -0.000091133 -0.000000766 0.000046984 16 1 -0.000130281 -0.000001654 0.000076098 17 1 -0.000130215 0.000001662 0.000076052 18 6 -0.000930771 -0.000000638 0.000447676 19 1 -0.000040187 0.000003965 0.000051909 20 1 -0.000076639 -0.000001705 -0.000000007 21 6 -0.000930720 0.000000738 0.000447601 22 1 -0.000076629 0.000001723 -0.000000062 23 1 -0.000040141 -0.000003977 0.000051922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638535 RMS 0.000576804 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 = 0.004972852 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 7.21770 # 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 8 0 1.848337 -1.167167 -0.300059 2 6 0 2.424585 -0.000357 0.357522 3 1 0 2.103863 -0.000517 1.407267 4 1 0 3.506370 -0.000504 0.173839 5 8 0 1.848734 1.166917 -0.299582 6 6 0 0.975018 0.672916 -1.281201 7 1 0 0.483867 1.450808 -1.822007 8 6 0 0.974790 -0.672468 -1.281475 9 1 0 0.483374 -1.449972 -1.822598 10 6 0 -0.726391 -0.731123 1.481175 11 6 0 -0.726238 0.730892 1.481285 12 6 0 -1.403734 1.421019 0.551670 13 6 0 -1.404021 -1.420968 0.551449 14 1 0 -0.141222 -1.226766 2.252626 15 1 0 -0.140953 1.226297 2.252801 16 1 0 -1.394081 2.509353 0.525268 17 1 0 -1.394593 -2.509300 0.524881 18 6 0 -2.233623 -0.771412 -0.516375 19 1 0 -1.896009 -1.139004 -1.507047 20 1 0 -3.279292 -1.132341 -0.409107 21 6 0 -2.233485 0.771796 -0.516241 22 1 0 -3.279086 1.132894 -0.408875 23 1 0 -1.895838 1.139497 -1.506861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458053 0.000000 3 H 2.083585 1.097647 0.000000 4 H 2.082007 1.097268 1.867718 0.000000 5 O 2.334084 1.458053 2.083586 2.082007 0.000000 6 C 2.260803 2.289094 2.992602 2.996394 1.403920 7 H 3.321430 3.259234 3.893448 3.901952 2.064275 8 C 1.403920 2.289094 2.992601 2.996393 2.260803 9 H 2.064275 3.259234 3.893448 3.901951 3.321430 10 C 3.161037 3.424218 2.923967 4.489899 3.661274 11 C 3.661182 3.424216 2.924022 4.489913 3.161026 12 C 4.242654 4.088280 3.880212 5.125681 3.371609 13 C 3.371545 4.088273 3.880124 5.125646 4.242856 14 H 3.236989 3.417436 2.694202 4.373786 4.025346 15 H 4.025300 3.417418 2.694289 4.373795 3.236826 16 H 4.971040 4.572636 4.394654 5.517001 3.605325 17 H 3.605336 4.572628 4.394518 5.516949 4.971266 18 C 4.106801 4.801783 4.807126 5.832513 4.524352 19 H 3.934177 4.841557 5.078224 5.771244 4.560521 20 H 5.128908 5.865435 5.792979 6.904064 5.620965 21 C 4.524112 4.801802 4.807176 5.832546 4.107016 22 H 5.620729 5.865449 5.793025 6.904097 5.129098 23 H 4.560254 4.841616 5.078324 5.771326 3.934475 6 7 8 9 10 6 C 0.000000 7 H 1.067153 0.000000 8 C 1.345384 2.245324 0.000000 9 H 2.245324 2.900780 1.067153 0.000000 10 C 3.535087 4.139632 3.244949 3.590987 0.000000 11 C 3.244836 3.590873 3.534934 4.139441 1.462015 12 C 3.094759 3.032864 3.660667 4.176232 2.440182 13 C 3.660981 4.176663 3.094932 3.033018 1.341440 14 H 4.164459 4.915564 3.747346 4.128849 1.087760 15 H 3.747104 4.128542 4.164289 4.915392 2.183950 16 H 3.499781 3.186990 4.358883 4.971275 3.443872 17 H 4.359299 4.971816 3.500121 3.187412 2.126712 18 C 3.600891 3.745355 3.299861 3.090102 2.502714 19 H 3.402479 3.531308 2.917195 2.420277 3.234786 20 H 4.703048 4.778107 4.366890 4.031935 3.201788 21 C 3.299914 3.090321 3.600626 3.744882 2.918865 22 H 4.366914 4.032100 4.702789 4.777647 3.682812 23 H 2.917265 2.420584 3.402134 3.530678 3.714186 11 12 13 14 15 11 C 0.000000 12 C 1.341440 0.000000 13 C 2.440182 2.841988 0.000000 14 H 2.183949 3.390863 2.127529 0.000000 15 H 1.087760 2.127530 3.390863 2.453062 0.000000 16 H 2.126712 1.088697 3.930421 4.302558 2.490167 17 H 3.443872 3.930421 1.088697 2.490168 4.302558 18 C 2.918865 2.576080 1.500137 3.500408 4.004803 19 H 3.714162 3.321802 2.135172 4.149954 4.776121 20 H 3.682840 3.310658 2.126644 4.115972 4.743217 21 C 2.502714 1.500137 2.576080 4.004802 3.500408 22 H 3.201772 2.126643 3.310635 4.743182 4.115960 23 H 3.234800 2.135174 3.321822 4.776151 4.149965 16 17 18 19 20 16 H 0.000000 17 H 5.018653 0.000000 18 C 3.543060 2.192816 0.000000 19 H 4.206275 2.501572 1.109295 0.000000 20 H 4.205831 2.514049 1.111396 1.766065 0.000000 21 C 2.192817 3.543060 1.543208 2.178702 2.175070 22 H 2.514062 4.205805 2.175070 2.877569 2.265235 23 H 2.501562 4.206298 2.178700 2.278501 2.877543 21 22 23 21 C 0.000000 22 H 1.111396 0.000000 23 H 1.109295 1.766067 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866796 0.8910883 0.8499022 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9566089870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000428 0.000000 0.000264 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539031450002E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001436772 0.000013397 -0.000725276 2 6 0.000379747 -0.000000049 0.000069881 3 1 -0.000057245 0.000000015 -0.000051293 4 1 0.000019235 -0.000000014 0.000106527 5 8 0.001436510 -0.000013539 -0.000725131 6 6 0.001467517 -0.000000623 -0.000886406 7 1 0.000145385 -0.000001384 -0.000093613 8 6 0.001467631 0.000000480 -0.000886483 9 1 0.000145410 0.000001372 -0.000093627 10 6 -0.000967797 0.000000939 0.000490211 11 6 -0.000968032 -0.000000827 0.000490370 12 6 -0.001101245 0.000004002 0.000592111 13 6 -0.001100907 -0.000003883 0.000591880 14 1 -0.000085765 0.000000716 0.000044710 15 1 -0.000085807 -0.000000706 0.000044740 16 1 -0.000110996 -0.000001084 0.000063381 17 1 -0.000110941 0.000001091 0.000063341 18 6 -0.000844405 -0.000000420 0.000403150 19 1 -0.000040735 0.000003084 0.000045209 20 1 -0.000069649 -0.000001388 0.000004035 21 6 -0.000844350 0.000000511 0.000403080 22 1 -0.000069640 0.000001405 0.000003985 23 1 -0.000040694 -0.000003095 0.000045221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467631 RMS 0.000518993 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 = 0.005227562 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 7.47552 # 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 8 0 1.858103 -1.167153 -0.305030 2 6 0 2.428160 -0.000357 0.358028 3 1 0 2.097248 -0.000515 1.404692 4 1 0 3.511580 -0.000505 0.184650 5 8 0 1.858498 1.166903 -0.304552 6 6 0 0.988283 0.672914 -1.289225 7 1 0 0.499310 1.450737 -1.832101 8 6 0 0.988056 -0.672468 -1.289500 9 1 0 0.498820 -1.449903 -1.832694 10 6 0 -0.735307 -0.731117 1.485685 11 6 0 -0.735156 0.730887 1.485796 12 6 0 -1.413637 1.421032 0.556973 13 6 0 -1.413921 -1.420980 0.556750 14 1 0 -0.150691 -1.226689 2.257600 15 1 0 -0.150426 1.226221 2.257778 16 1 0 -1.405811 2.509422 0.531893 17 1 0 -1.406317 -2.509368 0.531502 18 6 0 -2.241299 -0.771401 -0.512705 19 1 0 -1.900441 -1.138736 -1.502428 20 1 0 -3.287144 -1.132554 -0.408465 21 6 0 -2.241161 0.771786 -0.512572 22 1 0 -3.286938 1.133109 -0.408238 23 1 0 -1.900265 1.139228 -1.502242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458089 0.000000 3 H 2.083599 1.097729 0.000000 4 H 2.082027 1.097205 1.867843 0.000000 5 O 2.334056 1.458089 2.083599 2.082028 0.000000 6 C 2.260768 2.289100 2.990067 2.998804 1.403879 7 H 3.321387 3.259264 3.890549 3.904761 2.064306 8 C 1.403879 2.289100 2.990066 2.998803 2.260768 9 H 2.064305 3.259264 3.890548 3.904760 3.321387 10 C 3.181597 3.437025 2.926381 4.501392 3.679028 11 C 3.678941 3.437026 2.926438 4.501409 3.181587 12 C 4.259816 4.101137 3.881461 5.139762 3.393181 13 C 3.393115 4.101127 3.881370 5.139724 4.260012 14 H 3.256665 3.429684 2.698922 4.383249 4.041131 15 H 4.041090 3.429672 2.699014 4.383264 3.256506 16 H 4.987061 4.585690 4.396929 5.531821 3.627356 17 H 3.627363 4.585678 4.396790 5.531763 4.987281 18 C 4.123693 4.812124 4.805587 5.846042 4.539679 19 H 3.944772 4.847060 5.072318 5.782021 4.569519 20 H 5.146403 5.876571 5.793162 6.917801 5.637015 21 C 4.539441 4.812142 4.805637 5.846074 4.123905 22 H 5.636781 5.876585 5.793209 6.917835 5.146592 23 H 4.569249 4.847114 5.072414 5.782098 3.945063 6 7 8 9 10 6 C 0.000000 7 H 1.067154 0.000000 8 C 1.345382 2.245281 0.000000 9 H 2.245281 2.900640 1.067154 0.000000 10 C 3.555586 4.158421 3.267272 3.612666 0.000000 11 C 3.267161 3.612552 3.555437 4.158235 1.462004 12 C 3.120472 3.060706 3.682436 4.196459 2.440160 13 C 3.682744 4.196882 3.120642 3.060859 1.341398 14 H 4.181593 4.931203 3.766407 4.147552 1.087759 15 H 3.766170 4.147249 4.181428 4.931037 2.183893 16 H 3.524333 3.215396 4.378641 4.989504 3.443891 17 H 4.379050 4.990037 3.524666 3.215810 2.126710 18 C 3.622049 3.766914 3.322941 3.116246 2.502638 19 H 3.416469 3.545823 2.933626 2.441793 3.233034 20 H 4.723848 4.799726 4.389219 4.057421 3.203252 21 C 3.322992 3.116458 3.621785 3.766446 2.918792 22 H 4.389241 4.057579 4.723590 4.799269 3.684169 23 H 2.933690 2.442090 3.416123 3.545194 3.712549 11 12 13 14 15 11 C 0.000000 12 C 1.341398 0.000000 13 C 2.440160 2.842012 0.000000 14 H 2.183892 3.390810 2.127531 0.000000 15 H 1.087760 2.127531 3.390810 2.452910 0.000000 16 H 2.126710 1.088707 3.930489 4.302548 2.490235 17 H 3.443892 3.930490 1.088708 2.490236 4.302548 18 C 2.918792 2.576044 1.500081 3.500360 4.004725 19 H 3.712528 3.321223 2.134614 4.148153 4.774382 20 H 3.684193 3.311027 2.126921 4.117536 4.744647 21 C 2.502638 1.500081 2.576043 4.004725 3.500360 22 H 3.203238 2.126920 3.311007 4.744616 4.117525 23 H 3.233046 2.134616 3.321241 4.774409 4.148162 16 17 18 19 20 16 H 0.000000 17 H 5.018791 0.000000 18 C 3.543026 2.192737 0.000000 19 H 4.206208 2.501932 1.109356 0.000000 20 H 4.205672 2.513298 1.111346 1.766279 0.000000 21 C 2.192737 3.543026 1.543188 2.178532 2.175185 22 H 2.513309 4.205650 2.175186 2.877656 2.265663 23 H 2.501924 4.206228 2.178530 2.277964 2.877634 21 22 23 21 C 0.000000 22 H 1.111346 0.000000 23 H 1.109356 1.766280 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830745 0.8831233 0.8434611 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4259334933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542094252072E-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=1.04D-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 8 0.001295016 0.000012756 -0.000646228 2 6 0.000365904 -0.000000042 0.000036678 3 1 -0.000044894 0.000000013 -0.000048909 4 1 0.000016966 -0.000000012 0.000089720 5 8 0.001294760 -0.000012884 -0.000646082 6 6 0.001313205 -0.000000504 -0.000783317 7 1 0.000130058 -0.000001332 -0.000082514 8 6 0.001313313 0.000000372 -0.000783387 9 1 0.000130080 0.000001321 -0.000082527 10 6 -0.000893173 0.000001086 0.000455228 11 6 -0.000893373 -0.000000981 0.000455368 12 6 -0.000973992 0.000002870 0.000516181 13 6 -0.000973701 -0.000002766 0.000515985 14 1 -0.000079847 0.000000655 0.000041933 15 1 -0.000079884 -0.000000646 0.000041958 16 1 -0.000095423 -0.000000719 0.000053388 17 1 -0.000095374 0.000000726 0.000053354 18 6 -0.000762259 -0.000000322 0.000360920 19 1 -0.000039681 0.000002426 0.000039513 20 1 -0.000062933 -0.000001121 0.000006202 21 6 -0.000762201 0.000000404 0.000360855 22 1 -0.000062924 0.000001136 0.000006158 23 1 -0.000039643 -0.000002435 0.000039523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313313 RMS 0.000465906 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 = 0.005414997 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 7.73334 # 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 8 0 1.867902 -1.167138 -0.309961 2 6 0 2.432003 -0.000358 0.358272 3 1 0 2.091379 -0.000514 1.401897 4 1 0 3.516892 -0.000507 0.194744 5 8 0 1.868295 1.166886 -0.309483 6 6 0 1.001525 0.672914 -1.297143 7 1 0 0.514715 1.450667 -1.842065 8 6 0 1.001299 -0.672469 -1.297418 9 1 0 0.514227 -1.449835 -1.842659 10 6 0 -0.744461 -0.731111 1.490334 11 6 0 -0.744312 0.730882 1.490447 12 6 0 -1.423426 1.421039 0.562148 13 6 0 -1.423707 -1.420986 0.561923 14 1 0 -0.160483 -1.226610 2.262778 15 1 0 -0.160223 1.226144 2.262959 16 1 0 -1.417116 2.509474 0.538162 17 1 0 -1.417616 -2.509419 0.537767 18 6 0 -2.249020 -0.771392 -0.509047 19 1 0 -1.905194 -1.138496 -1.497891 20 1 0 -3.295020 -1.132746 -0.407565 21 6 0 -2.248881 0.771777 -0.508915 22 1 0 -3.294813 1.133303 -0.407344 23 1 0 -1.905012 1.138987 -1.497705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458122 0.000000 3 H 2.083606 1.097806 0.000000 4 H 2.082047 1.097145 1.867969 0.000000 5 O 2.334024 1.458122 2.083606 2.082048 0.000000 6 C 2.260736 2.289096 2.987659 3.001049 1.403842 7 H 3.321349 3.259286 3.887813 3.907373 2.064345 8 C 1.403841 2.289095 2.987658 3.001048 2.260736 9 H 2.064344 3.259286 3.887812 3.907372 3.321349 10 C 3.202440 3.450432 2.929774 4.513476 3.697056 11 C 3.696973 3.450435 2.929833 4.513494 3.202431 12 C 4.276923 4.114154 3.883277 5.153884 3.414639 13 C 3.414574 4.114141 3.883185 5.153843 4.277115 14 H 3.276717 3.442647 2.704683 4.393539 4.057252 15 H 4.057217 3.442640 2.704779 4.393559 3.276561 16 H 5.002812 4.598623 4.399502 5.546384 3.648969 17 H 3.648971 4.598605 4.399360 5.546321 5.003025 18 C 4.140688 4.822728 4.804688 5.859635 4.555111 19 H 3.955787 4.853038 5.067186 5.793017 4.578900 20 H 5.163959 5.887920 5.793910 6.931586 5.653119 21 C 4.554874 4.822746 4.804736 5.859667 4.140897 22 H 5.652888 5.887934 5.793959 6.931620 5.164145 23 H 4.578628 4.853087 5.067277 5.793089 3.956072 6 7 8 9 10 6 C 0.000000 7 H 1.067157 0.000000 8 C 1.345383 2.245242 0.000000 9 H 2.245241 2.900502 1.067157 0.000000 10 C 3.576280 4.177386 3.289784 3.634515 0.000000 11 C 3.289675 3.634401 3.576135 4.177205 1.461993 12 C 3.145956 3.088285 3.704058 4.216576 2.440137 13 C 3.704361 4.216993 3.146122 3.088436 1.341361 14 H 4.198987 4.947063 3.785737 4.166494 1.087758 15 H 3.785505 4.166193 4.198827 4.946903 2.183833 16 H 3.548397 3.243227 4.398050 5.007446 3.443905 17 H 4.398451 5.007972 3.548724 3.243634 2.126712 18 C 3.643234 3.788497 3.346026 3.142346 2.502568 19 H 3.430819 3.560643 2.950436 2.463614 3.231525 20 H 4.744687 4.821399 4.411581 4.082940 3.204479 21 C 3.346075 3.142553 3.642973 3.788034 2.918724 22 H 4.411601 4.083093 4.744431 4.820946 3.685311 23 H 2.950493 2.463901 3.430471 3.560016 3.711135 11 12 13 14 15 11 C 0.000000 12 C 1.341361 0.000000 13 C 2.440137 2.842025 0.000000 14 H 2.183833 3.390754 2.127539 0.000000 15 H 1.087759 2.127539 3.390754 2.452754 0.000000 16 H 2.126711 1.088718 3.930537 4.302528 2.490309 17 H 3.443906 3.930537 1.088718 2.490310 4.302529 18 C 2.918724 2.576008 1.500031 3.500317 4.004652 19 H 3.711117 3.320705 2.134120 4.146614 4.772886 20 H 3.685332 3.311348 2.127158 4.118842 4.745842 21 C 2.502568 1.500031 2.576008 4.004652 3.500318 22 H 3.204467 2.127157 3.311330 4.745815 4.118834 23 H 3.231536 2.134121 3.320720 4.772909 4.146622 16 17 18 19 20 16 H 0.000000 17 H 5.018892 0.000000 18 C 3.542992 2.192667 0.000000 19 H 4.206117 2.502212 1.109412 0.000000 20 H 4.205554 2.512673 1.111302 1.766483 0.000000 21 C 2.192668 3.542992 1.543169 2.178380 2.175290 22 H 2.512683 4.205535 2.175290 2.877743 2.266049 23 H 2.502205 4.206134 2.178378 2.277483 2.877724 21 22 23 21 C 0.000000 22 H 1.111302 0.000000 23 H 1.109412 1.766484 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795629 0.8752053 0.8370150 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8964000499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000424 0.000000 0.000250 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544837586151E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001160702 0.000011877 -0.000572372 2 6 0.000351118 -0.000000038 0.000009034 3 1 -0.000033944 0.000000010 -0.000045808 4 1 0.000015410 -0.000000009 0.000074527 5 8 0.001160456 -0.000011992 -0.000572232 6 6 0.001173478 -0.000000389 -0.000691961 7 1 0.000116255 -0.000001281 -0.000072680 8 6 0.001173579 0.000000268 -0.000692026 9 1 0.000116276 0.000001271 -0.000072691 10 6 -0.000818086 0.000001076 0.000418703 11 6 -0.000818259 -0.000000980 0.000418823 12 6 -0.000863321 0.000002122 0.000452025 13 6 -0.000863071 -0.000002029 0.000451857 14 1 -0.000073609 0.000000593 0.000038826 15 1 -0.000073641 -0.000000585 0.000038848 16 1 -0.000082701 -0.000000499 0.000045465 17 1 -0.000082659 0.000000505 0.000045436 18 6 -0.000684907 -0.000000298 0.000321422 19 1 -0.000037584 0.000001937 0.000034645 20 1 -0.000056551 -0.000000897 0.000007093 21 6 -0.000684849 0.000000373 0.000321360 22 1 -0.000056541 0.000000911 0.000007053 23 1 -0.000037550 -0.000001945 0.000034654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173579 RMS 0.000417162 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 = 0.005532286 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 7.99116 # 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 8 0 1.877708 -1.167121 -0.314837 2 6 0 2.436122 -0.000358 0.358251 3 1 0 2.086311 -0.000513 1.398910 4 1 0 3.522322 -0.000509 0.204068 5 8 0 1.878099 1.166869 -0.314357 6 6 0 1.014751 0.672914 -1.304970 7 1 0 0.530096 1.450600 -1.851917 8 6 0 1.014526 -0.672470 -1.305247 9 1 0 0.529611 -1.449769 -1.852513 10 6 0 -0.753811 -0.731104 1.495097 11 6 0 -0.753664 0.730876 1.495211 12 6 0 -1.433140 1.421041 0.567229 13 6 0 -1.433419 -1.420987 0.567002 14 1 0 -0.170540 -1.226530 2.268119 15 1 0 -0.170284 1.226065 2.268303 16 1 0 -1.428117 2.509513 0.544167 17 1 0 -1.428611 -2.509456 0.543768 18 6 0 -2.256768 -0.771383 -0.505410 19 1 0 -1.910174 -1.138280 -1.493423 20 1 0 -3.302910 -1.132920 -0.406499 21 6 0 -2.256629 0.771769 -0.505278 22 1 0 -3.302702 1.133479 -0.406283 23 1 0 -1.909988 1.138770 -1.493236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458153 0.000000 3 H 2.083607 1.097879 0.000000 4 H 2.082068 1.097089 1.868094 0.000000 5 O 2.333990 1.458153 2.083607 2.082068 0.000000 6 C 2.260705 2.289082 2.985417 3.003100 1.403807 7 H 3.321315 3.259303 3.885281 3.909758 2.064389 8 C 1.403807 2.289082 2.985417 3.003100 2.260705 9 H 2.064389 3.259303 3.885281 3.909757 3.321315 10 C 3.223486 3.464402 2.934162 4.526129 3.715289 11 C 3.715210 3.464407 2.934223 4.526150 3.223477 12 C 4.293989 4.127377 3.885749 5.168104 3.436001 13 C 3.435935 4.127361 3.885655 5.168061 4.294175 14 H 3.297046 3.456267 2.711461 4.404619 4.073630 15 H 4.073601 3.456265 2.711561 4.404644 3.296894 16 H 5.018366 4.611546 4.402502 5.560820 3.670261 17 H 3.670260 4.611524 4.402356 5.560752 5.018573 18 C 4.157742 4.833592 4.804478 5.873287 4.570607 19 H 3.967108 4.859409 5.062805 5.804138 4.588564 20 H 5.181541 5.899494 5.795304 6.945426 5.669247 21 C 4.570372 4.833609 4.804527 5.873318 4.157947 22 H 5.669018 5.899509 5.795354 6.945460 5.181724 23 H 4.588289 4.859453 5.062892 5.804204 3.967385 6 7 8 9 10 6 C 0.000000 7 H 1.067162 0.000000 8 C 1.345384 2.245205 0.000000 9 H 2.245205 2.900368 1.067162 0.000000 10 C 3.597145 4.196516 3.312458 3.656521 0.000000 11 C 3.312350 3.656406 3.597004 4.196339 1.461980 12 C 3.171276 3.115676 3.725590 4.236637 2.440114 13 C 3.725888 4.237047 3.171439 3.115825 1.341330 14 H 4.216607 4.963125 3.805300 4.185649 1.087757 15 H 3.805071 4.185351 4.216452 4.962970 2.183773 16 H 3.572115 3.270644 4.417222 5.025205 3.443915 17 H 4.417616 5.025722 3.572435 3.271045 2.126716 18 C 3.664441 3.810105 3.369108 3.168407 2.502505 19 H 3.445450 3.575714 2.967534 2.485664 3.230204 20 H 4.765551 4.843112 4.433961 4.108475 3.205531 21 C 3.369155 3.168609 3.664182 3.809646 2.918662 22 H 4.433978 4.108621 4.765296 4.842662 3.686294 23 H 2.967585 2.485940 3.445099 3.575088 3.709893 11 12 13 14 15 11 C 0.000000 12 C 1.341330 0.000000 13 C 2.440114 2.842029 0.000000 14 H 2.183772 3.390696 2.127551 0.000000 15 H 1.087757 2.127551 3.390696 2.452596 0.000000 16 H 2.126716 1.088727 3.930570 4.302503 2.490387 17 H 3.443916 3.930570 1.088728 2.490387 4.302503 18 C 2.918662 2.575974 1.499986 3.500281 4.004585 19 H 3.709878 3.320237 2.133676 4.145276 4.771575 20 H 3.686311 3.311631 2.127365 4.119961 4.746864 21 C 2.502505 1.499986 2.575974 4.004584 3.500281 22 H 3.205521 2.127365 3.311617 4.746842 4.119955 23 H 3.230213 2.133677 3.320249 4.771594 4.145283 16 17 18 19 20 16 H 0.000000 17 H 5.018969 0.000000 18 C 3.542958 2.192605 0.000000 19 H 4.206013 2.502434 1.109464 0.000000 20 H 4.205464 2.512141 1.111262 1.766676 0.000000 21 C 2.192605 3.542958 1.543153 2.178245 2.175386 22 H 2.512149 4.205448 2.175386 2.877828 2.266399 23 H 2.502428 4.206027 2.178243 2.277049 2.877812 21 22 23 21 C 0.000000 22 H 1.111262 0.000000 23 H 1.109464 1.766677 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761416 0.8673398 0.8305702 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3682897921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547289042624E-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=4.08D-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 8 0.001034960 0.000010845 -0.000504399 2 6 0.000334809 -0.000000033 -0.000013007 3 1 -0.000024542 0.000000008 -0.000042257 4 1 0.000014311 -0.000000006 0.000061129 5 8 0.001034727 -0.000010950 -0.000504265 6 6 0.001046656 -0.000000282 -0.000610650 7 1 0.000103790 -0.000001236 -0.000063930 8 6 0.001046751 0.000000172 -0.000610710 9 1 0.000103808 0.000001226 -0.000063939 10 6 -0.000744165 0.000000984 0.000381854 11 6 -0.000744317 -0.000000897 0.000381960 12 6 -0.000765960 0.000001617 0.000397016 13 6 -0.000765747 -0.000001534 0.000396874 14 1 -0.000067276 0.000000530 0.000035559 15 1 -0.000067305 -0.000000522 0.000035578 16 1 -0.000072126 -0.000000371 0.000039073 17 1 -0.000072089 0.000000377 0.000039047 18 6 -0.000612744 -0.000000322 0.000284939 19 1 -0.000034897 0.000001572 0.000030452 20 1 -0.000050551 -0.000000709 0.000007186 21 6 -0.000612686 0.000000390 0.000284880 22 1 -0.000050541 0.000000722 0.000007149 23 1 -0.000034866 -0.000001580 0.000030460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046751 RMS 0.000372448 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 = 0.005589593 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 8.24898 # 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 8 0 1.887498 -1.167105 -0.319647 2 6 0 2.440518 -0.000358 0.357973 3 1 0 2.082065 -0.000513 1.395758 4 1 0 3.527882 -0.000510 0.212605 5 8 0 1.887886 1.166851 -0.319165 6 6 0 1.027968 0.672915 -1.312720 7 1 0 0.545467 1.450535 -1.861674 8 6 0 1.027744 -0.672472 -1.312997 9 1 0 0.544985 -1.449705 -1.862272 10 6 0 -0.763325 -0.731097 1.499951 11 6 0 -0.763180 0.730871 1.500066 12 6 0 -1.442810 1.421041 0.572241 13 6 0 -1.443086 -1.420986 0.572012 14 1 0 -0.180812 -1.226449 2.273589 15 1 0 -0.180560 1.225986 2.273776 16 1 0 -1.438905 2.509543 0.549979 17 1 0 -1.439394 -2.509485 0.549576 18 6 0 -2.264533 -0.771376 -0.501798 19 1 0 -1.915313 -1.138083 -1.489013 20 1 0 -3.310806 -1.133080 -0.405332 21 6 0 -2.264392 0.771763 -0.501667 22 1 0 -3.310598 1.133641 -0.405122 23 1 0 -1.915121 1.138572 -1.488826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458183 0.000000 3 H 2.083604 1.097947 0.000000 4 H 2.082089 1.097037 1.868217 0.000000 5 O 2.333956 1.458183 2.083604 2.082089 0.000000 6 C 2.260677 2.289063 2.983367 3.004944 1.403775 7 H 3.321284 3.259316 3.882980 3.911900 2.064437 8 C 1.403774 2.289063 2.983367 3.004943 2.260677 9 H 2.064436 3.259316 3.882980 3.911899 3.321284 10 C 3.244672 3.478894 2.939533 4.539325 3.733673 11 C 3.733598 3.478901 2.939595 4.539348 3.244662 12 C 4.311022 4.140837 3.888926 5.182463 3.457276 13 C 3.457210 4.140819 3.888829 5.182417 4.311204 14 H 3.317574 3.470484 2.719214 4.416446 4.090205 15 H 4.090182 3.470487 2.719318 4.416476 3.317426 16 H 5.033780 4.624543 4.406013 5.575227 3.691311 17 H 3.691306 4.624516 4.405865 5.575153 5.033981 18 C 4.174822 4.844706 4.804983 5.886991 4.586138 19 H 3.978646 4.866111 5.059150 5.815320 4.598433 20 H 5.199121 5.911296 5.797387 6.959325 5.685377 21 C 4.585905 4.844722 4.805031 5.887022 4.175023 22 H 5.685150 5.911312 5.797438 6.959360 5.199301 23 H 4.598155 4.866150 5.059233 5.815381 3.978916 6 7 8 9 10 6 C 0.000000 7 H 1.067169 0.000000 8 C 1.345387 2.245172 0.000000 9 H 2.245172 2.900240 1.067169 0.000000 10 C 3.618162 4.215800 3.335273 3.678670 0.000000 11 C 3.335167 3.678555 3.618025 4.215628 1.461968 12 C 3.196485 3.142937 3.747074 4.256685 2.440091 13 C 3.747365 4.257089 3.196645 3.143086 1.341303 14 H 4.234424 4.979370 3.825062 4.204994 1.087755 15 H 3.824838 4.204698 4.234276 4.979220 2.183711 16 H 3.595597 3.297772 4.436244 5.042858 3.443923 17 H 4.436631 5.043368 3.595910 3.298167 2.126722 18 C 3.685666 3.831742 3.392184 3.194434 2.502448 19 H 3.460303 3.590996 2.984855 2.507887 3.229027 20 H 4.786432 4.864857 4.456348 4.134011 3.206455 21 C 3.392229 3.194630 3.685408 3.831287 2.918607 22 H 4.456362 4.134151 4.786178 4.864410 3.687160 23 H 2.984899 2.508153 3.459950 3.590371 3.708784 11 12 13 14 15 11 C 0.000000 12 C 1.341303 0.000000 13 C 2.440091 2.842028 0.000000 14 H 2.183711 3.390639 2.127568 0.000000 15 H 1.087755 2.127568 3.390639 2.452435 0.000000 16 H 2.126722 1.088736 3.930593 4.302472 2.490468 17 H 3.443923 3.930594 1.088737 2.490468 4.302473 18 C 2.918607 2.575942 1.499946 3.500251 4.004523 19 H 3.708772 3.319810 2.133274 4.144089 4.770405 20 H 3.687174 3.311887 2.127550 4.120946 4.747763 21 C 2.502448 1.499946 2.575942 4.004523 3.500251 22 H 3.206447 2.127550 3.311874 4.747745 4.120941 23 H 3.229034 2.133275 3.319820 4.770421 4.144094 16 17 18 19 20 16 H 0.000000 17 H 5.019029 0.000000 18 C 3.542926 2.192548 0.000000 19 H 4.205904 2.502616 1.109514 0.000000 20 H 4.205394 2.511678 1.111226 1.766859 0.000000 21 C 2.192549 3.542926 1.543138 2.178122 2.175474 22 H 2.511684 4.205380 2.175474 2.877911 2.266721 23 H 2.502612 4.205915 2.178121 2.276655 2.877898 21 22 23 21 C 0.000000 22 H 1.111226 0.000000 23 H 1.109514 1.766860 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7728075 0.8595317 0.8241323 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8418644558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000412 0.000000 0.000232 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549473811378E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.74D-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 8 0.000918462 0.000009758 -0.000442611 2 6 0.000316699 -0.000000030 -0.000029676 3 1 -0.000016727 0.000000006 -0.000038499 4 1 0.000013448 -0.000000005 0.000049587 5 8 0.000918244 -0.000009851 -0.000442487 6 6 0.000931355 -0.000000182 -0.000538008 7 1 0.000092500 -0.000001197 -0.000056114 8 6 0.000931441 0.000000082 -0.000538063 9 1 0.000092517 0.000001188 -0.000056123 10 6 -0.000672645 0.000000859 0.000345630 11 6 -0.000672779 -0.000000781 0.000345723 12 6 -0.000679331 0.000001266 0.000349119 13 6 -0.000679146 -0.000001191 0.000348996 14 1 -0.000061025 0.000000469 0.000032267 15 1 -0.000061050 -0.000000463 0.000032283 16 1 -0.000063147 -0.000000299 0.000033794 17 1 -0.000063115 0.000000304 0.000033772 18 6 -0.000545975 -0.000000371 0.000251603 19 1 -0.000031957 0.000001295 0.000026806 20 1 -0.000044968 -0.000000551 0.000006837 21 6 -0.000545917 0.000000432 0.000251546 22 1 -0.000044958 0.000000564 0.000006804 23 1 -0.000031928 -0.000001303 0.000026814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931441 RMS 0.000331492 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 = 0.005604823 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 8.50680 # 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 8 0 1.897259 -1.167089 -0.324384 2 6 0 2.445183 -0.000359 0.357449 3 1 0 2.078631 -0.000512 1.392468 4 1 0 3.533575 -0.000511 0.220366 5 8 0 1.897645 1.166834 -0.323902 6 6 0 1.041182 0.672916 -1.320402 7 1 0 0.560837 1.450472 -1.871350 8 6 0 1.040960 -0.672475 -1.320680 9 1 0 0.560358 -1.449644 -1.871949 10 6 0 -0.772974 -0.731090 1.504877 11 6 0 -0.772831 0.730865 1.504994 12 6 0 -1.452455 1.421039 0.577201 13 6 0 -1.452728 -1.420983 0.576971 14 1 0 -0.191260 -1.226368 2.279160 15 1 0 -0.191012 1.225906 2.279351 16 1 0 -1.449544 2.509567 0.555649 17 1 0 -1.450028 -2.509508 0.555242 18 6 0 -2.272306 -0.771369 -0.498214 19 1 0 -1.920564 -1.137903 -1.484651 20 1 0 -3.318705 -1.133227 -0.404107 21 6 0 -2.272165 0.771757 -0.498084 22 1 0 -3.318496 1.133791 -0.403902 23 1 0 -1.920367 1.138391 -1.484464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458210 0.000000 3 H 2.083598 1.098009 0.000000 4 H 2.082112 1.096991 1.868338 0.000000 5 O 2.333923 1.458210 2.083598 2.082112 0.000000 6 C 2.260650 2.289040 2.981522 3.006575 1.403744 7 H 3.321257 3.259327 3.880923 3.913796 2.064486 8 C 1.403743 2.289039 2.981522 3.006575 2.260650 9 H 2.064485 3.259327 3.880923 3.913796 3.321257 10 C 3.265951 3.493865 2.945850 4.553030 3.752167 11 C 3.752097 3.493875 2.945914 4.553055 3.265941 12 C 4.328030 4.154545 3.892819 5.196983 3.478473 13 C 3.478407 4.154525 3.892721 5.196935 4.328207 14 H 3.338243 3.485241 2.727884 4.428968 4.106930 15 H 4.106913 3.485248 2.727992 4.429003 3.338098 16 H 5.049094 4.637662 4.410078 5.589668 3.712171 17 H 3.712164 4.637631 4.409926 5.589590 5.049288 18 C 4.191906 4.856060 4.806200 5.900749 4.601685 19 H 3.990344 4.873098 5.056188 5.826524 4.608457 20 H 5.216683 5.923324 5.800170 6.973289 5.701493 21 C 4.601454 4.856075 4.806247 5.900778 4.192104 22 H 5.701269 5.923339 5.800222 6.973323 5.216859 23 H 4.608176 4.873133 5.056266 5.826580 3.990605 6 7 8 9 10 6 C 0.000000 7 H 1.067178 0.000000 8 C 1.345392 2.245142 0.000000 9 H 2.245142 2.900117 1.067178 0.000000 10 C 3.639314 4.235230 3.358209 3.700953 0.000000 11 C 3.358104 3.700838 3.639180 4.235063 1.461955 12 C 3.221617 3.170112 3.768537 4.276749 2.440070 13 C 3.768824 4.277146 3.221774 3.170260 1.341279 14 H 4.252417 4.995784 3.844999 4.224511 1.087753 15 H 3.844778 4.224218 4.252273 4.995640 2.183649 16 H 3.618919 3.324701 4.455178 5.060464 3.443928 17 H 4.455558 5.060966 3.619226 3.325090 2.126730 18 C 3.706907 3.853411 3.415254 3.220433 2.502398 19 H 3.475340 3.606463 3.002355 2.530248 3.227962 20 H 4.807325 4.886630 4.478736 4.159544 3.207286 21 C 3.415296 3.220623 3.706651 3.852961 2.918557 22 H 4.478747 4.159677 4.807072 4.886186 3.687940 23 H 3.002392 2.530504 3.474985 3.605838 3.707780 11 12 13 14 15 11 C 0.000000 12 C 1.341279 0.000000 13 C 2.440069 2.842023 0.000000 14 H 2.183649 3.390582 2.127587 0.000000 15 H 1.087753 2.127587 3.390582 2.452274 0.000000 16 H 2.126729 1.088745 3.930609 4.302439 2.490550 17 H 3.443929 3.930610 1.088745 2.490550 4.302440 18 C 2.918557 2.575913 1.499910 3.500227 4.004467 19 H 3.707770 3.319419 2.132907 4.143018 4.769345 20 H 3.687951 3.312119 2.127719 4.121834 4.748570 21 C 2.502398 1.499910 2.575913 4.004467 3.500227 22 H 3.207280 2.127718 3.312110 4.748556 4.121830 23 H 3.227967 2.132907 3.319427 4.769357 4.143021 16 17 18 19 20 16 H 0.000000 17 H 5.019075 0.000000 18 C 3.542895 2.192497 0.000000 19 H 4.205796 2.502773 1.109561 0.000000 20 H 4.205335 2.511265 1.111193 1.767030 0.000000 21 C 2.192497 3.542895 1.543125 2.178012 2.175556 22 H 2.511270 4.205325 2.175556 2.877990 2.267018 23 H 2.502770 4.205804 2.178010 2.276293 2.877980 21 22 23 21 C 0.000000 22 H 1.111193 0.000000 23 H 1.109561 1.767031 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695578 0.8517852 0.8177066 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3173771530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551415033336E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000811468 0.000008696 -0.000386983 2 6 0.000296777 -0.000000026 -0.000041425 3 1 -0.000010442 0.000000004 -0.000034734 4 1 0.000012647 -0.000000003 0.000039859 5 8 0.000811266 -0.000008780 -0.000386869 6 6 0.000826425 -0.000000097 -0.000472934 7 1 0.000082254 -0.000001165 -0.000049111 8 6 0.000826506 0.000000007 -0.000472984 9 1 0.000082269 0.000001157 -0.000049119 10 6 -0.000604379 0.000000718 0.000310701 11 6 -0.000604495 -0.000000647 0.000310783 12 6 -0.000601510 0.000001011 0.000306829 13 6 -0.000601349 -0.000000944 0.000306724 14 1 -0.000054975 0.000000406 0.000029040 15 1 -0.000054998 -0.000000400 0.000029055 16 1 -0.000055364 -0.000000259 0.000029323 17 1 -0.000055337 0.000000264 0.000029304 18 6 -0.000484624 -0.000000425 0.000221413 19 1 -0.000028990 0.000001084 0.000023604 20 1 -0.000039816 -0.000000418 0.000006292 21 6 -0.000484567 0.000000480 0.000221359 22 1 -0.000039805 0.000000429 0.000006261 23 1 -0.000028964 -0.000001091 0.000023612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826506 RMS 0.000294039 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 = 0.005601891 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 8.76463 # 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 8 0 1.906982 -1.167074 -0.329050 2 6 0 2.450101 -0.000359 0.356699 3 1 0 2.075973 -0.000512 1.389065 4 1 0 3.539403 -0.000512 0.227389 5 8 0 1.907366 1.166819 -0.328566 6 6 0 1.054397 0.672918 -1.328025 7 1 0 0.576213 1.450413 -1.880954 8 6 0 1.054176 -0.672479 -1.328304 9 1 0 0.575736 -1.449587 -1.881555 10 6 0 -0.782736 -0.731084 1.509861 11 6 0 -0.782595 0.730860 1.509979 12 6 0 -1.462086 1.421036 0.582121 13 6 0 -1.462357 -1.420979 0.581889 14 1 0 -0.201850 -1.226287 2.284810 15 1 0 -0.201607 1.225826 2.285003 16 1 0 -1.460075 2.509586 0.561209 17 1 0 -1.460554 -2.509526 0.560798 18 6 0 -2.280086 -0.771363 -0.494658 19 1 0 -1.925904 -1.137737 -1.480331 20 1 0 -3.326606 -1.133364 -0.402844 21 6 0 -2.279943 0.771751 -0.494528 22 1 0 -3.326396 1.133930 -0.402645 23 1 0 -1.925701 1.138224 -1.480143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458236 0.000000 3 H 2.083589 1.098067 0.000000 4 H 2.082136 1.096951 1.868453 0.000000 5 O 2.333893 1.458236 2.083589 2.082136 0.000000 6 C 2.260625 2.289015 2.979883 3.008002 1.403714 7 H 3.321234 3.259339 3.879109 3.915455 2.064535 8 C 1.403714 2.289014 2.979882 3.008002 2.260625 9 H 2.064534 3.259338 3.879109 3.915455 3.321234 10 C 3.287289 3.509270 2.953057 4.567205 3.770742 11 C 3.770677 3.509282 2.953123 4.567232 3.287278 12 C 4.345016 4.168499 3.897412 5.211672 3.499598 13 C 3.499532 4.168477 3.897312 5.211622 4.345188 14 H 3.359009 3.500479 2.737401 4.442126 4.123770 15 H 4.123759 3.500491 2.737513 4.442166 3.358868 16 H 5.064333 4.650928 4.414700 5.604178 3.732879 17 H 3.732869 4.650892 4.414544 5.604096 5.064521 18 C 4.208984 4.867640 4.808104 5.914559 4.617238 19 H 4.002165 4.880341 5.053883 5.837737 4.618604 20 H 5.234217 5.935566 5.803632 6.987319 5.717589 21 C 4.617009 4.867654 4.808151 5.914588 4.209178 22 H 5.717367 5.935582 5.803686 6.987353 5.234390 23 H 4.618320 4.880369 5.053956 5.837787 4.002419 6 7 8 9 10 6 C 0.000000 7 H 1.067187 0.000000 8 C 1.345397 2.245115 0.000000 9 H 2.245115 2.900001 1.067187 0.000000 10 C 3.660584 4.254797 3.381251 3.723359 0.000000 11 C 3.381148 3.723243 3.660455 4.254635 1.461943 12 C 3.246694 3.197227 3.790000 4.296848 2.440049 13 C 3.790280 4.297238 3.246848 3.197374 1.341258 14 H 4.270563 5.012354 3.865087 4.244185 1.087750 15 H 3.864870 4.243894 4.270426 5.012216 2.183587 16 H 3.642132 3.351488 4.474064 5.078058 3.443933 17 H 4.474437 5.078553 3.642433 3.351871 2.126738 18 C 3.728166 3.875119 3.438319 3.246412 2.502354 19 H 3.490539 3.622100 3.020009 2.552731 3.226988 20 H 4.828229 4.908432 4.501126 4.185076 3.208044 21 C 3.438358 3.246596 3.727912 3.874673 2.918513 22 H 4.501134 4.185202 4.827977 4.907991 3.688653 23 H 3.020038 2.552976 3.490181 3.621476 3.706859 11 12 13 14 15 11 C 0.000000 12 C 1.341258 0.000000 13 C 2.440049 2.842015 0.000000 14 H 2.183587 3.390526 2.127609 0.000000 15 H 1.087750 2.127610 3.390526 2.452113 0.000000 16 H 2.126738 1.088753 3.930621 4.302404 2.490633 17 H 3.443933 3.930621 1.088753 2.490633 4.302405 18 C 2.918513 2.575886 1.499878 3.500208 4.004416 19 H 3.706854 3.319059 2.132570 4.142039 4.768372 20 H 3.688660 3.312333 2.127874 4.122647 4.749307 21 C 2.502354 1.499878 2.575886 4.004416 3.500209 22 H 3.208040 2.127874 3.312327 4.749298 4.122645 23 H 3.226991 2.132570 3.319064 4.768380 4.142041 16 17 18 19 20 16 H 0.000000 17 H 5.019113 0.000000 18 C 3.542866 2.192449 0.000000 19 H 4.205692 2.502912 1.109607 0.000000 20 H 4.205285 2.510892 1.111161 1.767191 0.000000 21 C 2.192449 3.542866 1.543114 2.177911 2.175632 22 H 2.510896 4.205279 2.175632 2.878065 2.267295 23 H 2.502910 4.205697 2.177910 2.275961 2.878058 21 22 23 21 C 0.000000 22 H 1.111161 0.000000 23 H 1.109607 1.767192 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663904 0.8441040 0.8112979 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7950739810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553134035753E-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=3.23D-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 8 0.000713875 0.000007723 -0.000337241 2 6 0.000275270 -0.000000024 -0.000048862 3 1 -0.000005557 0.000000003 -0.000031114 4 1 0.000011790 -0.000000002 0.000031817 5 8 0.000713691 -0.000007797 -0.000337137 6 6 0.000730932 -0.000000026 -0.000414543 7 1 0.000072944 -0.000001138 -0.000042826 8 6 0.000731007 -0.000000055 -0.000414588 9 1 0.000072958 0.000001131 -0.000042833 10 6 -0.000539892 0.000000582 0.000277489 11 6 -0.000539996 -0.000000517 0.000277561 12 6 -0.000531115 0.000000820 0.000269104 13 6 -0.000530974 -0.000000761 0.000269014 14 1 -0.000049206 0.000000347 0.000025941 15 1 -0.000049226 -0.000000341 0.000025953 16 1 -0.000048502 -0.000000235 0.000025454 17 1 -0.000048477 0.000000239 0.000025437 18 6 -0.000428571 -0.000000474 0.000194257 19 1 -0.000026138 0.000000916 0.000020769 20 1 -0.000035098 -0.000000304 0.000005698 21 6 -0.000428514 0.000000524 0.000194205 22 1 -0.000035087 0.000000315 0.000005670 23 1 -0.000026113 -0.000000924 0.000020776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731007 RMS 0.000259852 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 = 0.005607157 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 9.02246 # 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 8 0 1.916665 -1.167060 -0.333645 2 6 0 2.455251 -0.000360 0.355745 3 1 0 2.074033 -0.000512 1.385569 4 1 0 3.545359 -0.000513 0.233732 5 8 0 1.917047 1.166804 -0.333160 6 6 0 1.067615 0.672920 -1.335594 7 1 0 0.591600 1.450358 -1.890494 8 6 0 1.067395 -0.672482 -1.335874 9 1 0 0.591127 -1.449533 -1.891098 10 6 0 -0.792592 -0.731077 1.514890 11 6 0 -0.792453 0.730854 1.515009 12 6 0 -1.471708 1.421032 0.587006 13 6 0 -1.471976 -1.420974 0.586772 14 1 0 -0.212558 -1.226207 2.290519 15 1 0 -0.212318 1.225747 2.290716 16 1 0 -1.470521 2.509602 0.566677 17 1 0 -1.470994 -2.509541 0.566263 18 6 0 -2.287872 -0.771357 -0.491124 19 1 0 -1.931323 -1.137584 -1.476047 20 1 0 -3.334510 -1.133491 -0.401551 21 6 0 -2.287729 0.771747 -0.490996 22 1 0 -3.334299 1.134060 -0.401358 23 1 0 -1.931114 1.138070 -1.475859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458261 0.000000 3 H 2.083579 1.098119 0.000000 4 H 2.082161 1.096915 1.868564 0.000000 5 O 2.333865 1.458261 2.083579 2.082161 0.000000 6 C 2.260601 2.288989 2.978443 3.009238 1.403685 7 H 3.321213 3.259351 3.877528 3.916893 2.064583 8 C 1.403684 2.288989 2.978442 3.009238 2.260601 9 H 2.064582 3.259350 3.877528 3.916893 3.321213 10 C 3.308661 3.525060 2.961079 4.581802 3.789378 11 C 3.789317 3.525074 2.961147 4.581831 3.308650 12 C 4.361983 4.182684 3.902662 5.226524 3.520653 13 C 3.520587 4.182658 3.902560 5.226471 4.362150 14 H 3.379841 3.516141 2.747682 4.455854 4.140701 15 H 4.140696 3.516159 2.747799 4.455899 3.379703 16 H 5.079513 4.664341 4.419854 5.618770 3.753455 17 H 3.753441 4.664301 4.419695 5.618683 5.079694 18 C 4.226052 4.879430 4.810654 5.928423 4.632792 19 H 4.014095 4.887818 5.052193 5.848959 4.628860 20 H 5.251721 5.948009 5.807734 7.001415 5.733662 21 C 4.632565 4.879444 4.810701 5.928451 4.226242 22 H 5.733442 5.948024 5.807789 7.001449 5.251890 23 H 4.628572 4.887841 5.052261 5.849002 4.014340 6 7 8 9 10 6 C 0.000000 7 H 1.067199 0.000000 8 C 1.345402 2.245091 0.000000 9 H 2.245091 2.899891 1.067198 0.000000 10 C 3.681962 4.274493 3.404386 3.745879 0.000000 11 C 3.404284 3.745763 3.681837 4.274336 1.461932 12 C 3.271731 3.224300 3.811471 4.316993 2.440030 13 C 3.811746 4.317377 3.271882 3.224446 1.341240 14 H 4.288849 5.029070 3.885308 4.264001 1.087747 15 H 3.885096 4.263713 4.288717 5.028937 2.183525 16 H 3.665265 3.378170 4.492925 5.095664 3.443936 17 H 4.493290 5.096151 3.665560 3.378547 2.126748 18 C 3.749448 3.896873 3.461386 3.272382 2.502315 19 H 3.505892 3.637905 3.037807 2.575331 3.226090 20 H 4.849150 4.930271 4.523522 4.210612 3.208742 21 C 3.461422 3.272560 3.749196 3.896431 2.918474 22 H 4.523526 4.210731 4.848899 4.929832 3.689311 23 H 3.037830 2.575564 3.505531 3.637281 3.706012 11 12 13 14 15 11 C 0.000000 12 C 1.341240 0.000000 13 C 2.440029 2.842007 0.000000 14 H 2.183525 3.390471 2.127634 0.000000 15 H 1.087747 2.127634 3.390471 2.451953 0.000000 16 H 2.126747 1.088760 3.930628 4.302368 2.490716 17 H 3.443937 3.930628 1.088760 2.490717 4.302368 18 C 2.918474 2.575861 1.499849 3.500194 4.004370 19 H 3.706009 3.318728 2.132260 4.141139 4.767474 20 H 3.689314 3.312532 2.128018 4.123400 4.749987 21 C 2.502315 1.499850 2.575861 4.004370 3.500195 22 H 3.208741 2.128018 3.312529 4.749982 4.123400 23 H 3.226091 2.132260 3.318729 4.767478 4.141139 16 17 18 19 20 16 H 0.000000 17 H 5.019143 0.000000 18 C 3.542838 2.192405 0.000000 19 H 4.205595 2.503038 1.109650 0.000000 20 H 4.205241 2.510551 1.111132 1.767341 0.000000 21 C 2.192405 3.542838 1.543104 2.177819 2.175703 22 H 2.510553 4.205238 2.175703 2.878136 2.267551 23 H 2.503038 4.205596 2.177818 2.275654 2.878133 21 22 23 21 C 0.000000 22 H 1.111132 0.000000 23 H 1.109650 1.767341 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7633032 0.8364914 0.8049106 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2751897425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554650508608E-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=3.97D-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 8 0.000625306 0.000006865 -0.000292945 2 6 0.000252563 -0.000000021 -0.000052685 3 1 -0.000001898 0.000000002 -0.000027735 4 1 0.000010814 -0.000000002 0.000025278 5 8 0.000625138 -0.000006931 -0.000292851 6 6 0.000644101 0.000000031 -0.000362122 7 1 0.000064487 -0.000001118 -0.000037184 8 6 0.000644168 -0.000000104 -0.000362163 9 1 0.000064500 0.000001112 -0.000037189 10 6 -0.000479459 0.000000454 0.000246234 11 6 -0.000479551 -0.000000396 0.000246298 12 6 -0.000467190 0.000000670 0.000235228 13 6 -0.000467063 -0.000000617 0.000235148 14 1 -0.000043762 0.000000291 0.000023002 15 1 -0.000043781 -0.000000286 0.000023014 16 1 -0.000042380 -0.000000217 0.000022053 17 1 -0.000042358 0.000000221 0.000022038 18 6 -0.000377587 -0.000000513 0.000169949 19 1 -0.000023472 0.000000780 0.000018239 20 1 -0.000030805 -0.000000211 0.000005138 21 6 -0.000377529 0.000000558 0.000169898 22 1 -0.000030794 0.000000221 0.000005111 23 1 -0.000023448 -0.000000788 0.000018246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644168 RMS 0.000228701 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 = 0.000000043 at pt 35 Maximum DWI gradient std dev = 0.005645838 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 9.28028 # 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 8 0 1.926306 -1.167049 -0.338175 2 6 0 2.460607 -0.000360 0.354613 3 1 0 2.072740 -0.000512 1.382001 4 1 0 3.551431 -0.000513 0.239464 5 8 0 1.926685 1.166791 -0.337688 6 6 0 1.080839 0.672923 -1.343118 7 1 0 0.607005 1.450306 -1.899980 8 6 0 1.080621 -0.672486 -1.343398 9 1 0 0.606535 -1.449483 -1.900585 10 6 0 -0.802525 -0.731071 1.519952 11 6 0 -0.802388 0.730850 1.520073 12 6 0 -1.481322 1.421028 0.591858 13 6 0 -1.481588 -1.420969 0.591623 14 1 0 -0.223357 -1.226127 2.296272 15 1 0 -0.223123 1.225669 2.296471 16 1 0 -1.480892 2.509615 0.572064 17 1 0 -1.481360 -2.509552 0.571646 18 6 0 -2.295670 -0.771352 -0.487609 19 1 0 -1.936823 -1.137444 -1.471794 20 1 0 -3.342420 -1.133609 -0.400222 21 6 0 -2.295525 0.771743 -0.487482 22 1 0 -3.342207 1.134181 -0.400037 23 1 0 -1.936608 1.137928 -1.471606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458285 0.000000 3 H 2.083568 1.098166 0.000000 4 H 2.082187 1.096885 1.868668 0.000000 5 O 2.333840 1.458285 2.083568 2.082187 0.000000 6 C 2.260579 2.288964 2.977189 3.010300 1.403656 7 H 3.321194 3.259364 3.876164 3.918130 2.064629 8 C 1.403656 2.288964 2.977188 3.010300 2.260579 9 H 2.064628 3.259364 3.876164 3.918129 3.321194 10 C 3.330050 3.541184 2.969831 4.596771 3.808057 11 C 3.808001 3.541200 2.969900 4.596802 3.330038 12 C 4.378930 4.197074 3.908511 5.241523 3.541639 13 C 3.541573 4.197047 3.908406 5.241468 4.379092 14 H 3.400713 3.532168 2.758638 4.470080 4.157702 15 H 4.157704 3.532190 2.758760 4.470129 3.400578 16 H 5.094643 4.677892 4.425498 5.633440 3.773911 17 H 3.773894 4.677847 4.425334 5.633348 5.094817 18 C 4.243110 4.891414 4.813796 5.942341 4.648350 19 H 4.026132 4.895520 5.051075 5.860201 4.639223 20 H 5.269197 5.960633 5.812416 7.015575 5.749715 21 C 4.648124 4.891427 4.813842 5.942367 4.243296 22 H 5.749497 5.960649 5.812472 7.015607 5.269362 23 H 4.638931 4.895536 5.051137 5.860237 4.026367 6 7 8 9 10 6 C 0.000000 7 H 1.067211 0.000000 8 C 1.345409 2.245070 0.000000 9 H 2.245070 2.899789 1.067210 0.000000 10 C 3.703435 4.294312 3.427601 3.768506 0.000000 11 C 3.427500 3.768390 3.703314 4.294160 1.461921 12 C 3.296735 3.251342 3.832958 4.337194 2.440012 13 C 3.833228 4.337571 3.296884 3.251487 1.341224 14 H 4.307258 5.045921 3.905646 4.283948 1.087744 15 H 3.905439 4.283663 4.307132 5.045795 2.183465 16 H 3.688336 3.404769 4.511774 5.113296 3.443940 17 H 4.512132 5.113774 3.688625 3.405140 2.126757 18 C 3.770761 3.918683 3.484464 3.298356 2.502280 19 H 3.521402 3.653882 3.055755 2.598057 3.225263 20 H 4.870096 4.952156 4.545933 4.236167 3.209388 21 C 3.484496 3.298527 3.770510 3.918246 2.918440 22 H 4.545933 4.236277 4.869845 4.951720 3.689920 23 H 3.055769 2.598278 3.521037 3.653257 3.705229 11 12 13 14 15 11 C 0.000000 12 C 1.341224 0.000000 13 C 2.440011 2.841997 0.000000 14 H 2.183465 3.390418 2.127660 0.000000 15 H 1.087744 2.127660 3.390418 2.451796 0.000000 16 H 2.126757 1.088767 3.930632 4.302331 2.490799 17 H 3.443940 3.930633 1.088767 2.490800 4.302332 18 C 2.918439 2.575838 1.499824 3.500184 4.004328 19 H 3.705231 3.318422 2.131975 4.140308 4.766644 20 H 3.689919 3.312715 2.128151 4.124099 4.750617 21 C 2.502280 1.499824 2.575838 4.004328 3.500184 22 H 3.209389 2.128152 3.312716 4.750617 4.124101 23 H 3.225261 2.131975 3.318420 4.766643 4.140306 16 17 18 19 20 16 H 0.000000 17 H 5.019167 0.000000 18 C 3.542812 2.192364 0.000000 19 H 4.205504 2.503154 1.109691 0.000000 20 H 4.205200 2.510238 1.111104 1.767480 0.000000 21 C 2.192365 3.542812 1.543095 2.177735 2.175769 22 H 2.510237 4.205201 2.175768 2.878203 2.267790 23 H 2.503156 4.205502 2.177735 2.275372 2.878203 21 22 23 21 C 0.000000 22 H 1.111104 0.000000 23 H 1.109691 1.767480 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602945 0.8289503 0.7985489 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7579437253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.555982652201E-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=3.96D-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 8 0.000545225 0.000006139 -0.000253553 2 6 0.000229122 -0.000000019 -0.000053612 3 1 0.000000731 0.000000001 -0.000024647 4 1 0.000009705 -0.000000001 0.000020034 5 8 0.000545074 -0.000006198 -0.000253470 6 6 0.000565253 0.000000059 -0.000315106 7 1 0.000056818 -0.000001104 -0.000032120 8 6 0.000565313 -0.000000123 -0.000315143 9 1 0.000056830 0.000001099 -0.000032125 10 6 -0.000423175 0.000000340 0.000217050 11 6 -0.000423262 -0.000000288 0.000217110 12 6 -0.000409079 0.000000550 0.000204721 13 6 -0.000408966 -0.000000503 0.000204652 14 1 -0.000038656 0.000000242 0.000020232 15 1 -0.000038673 -0.000000238 0.000020242 16 1 -0.000036871 -0.000000200 0.000019030 17 1 -0.000036851 0.000000203 0.000019017 18 6 -0.000331376 -0.000000535 0.000148269 19 1 -0.000021016 0.000000663 0.000015971 20 1 -0.000026924 -0.000000130 0.000004639 21 6 -0.000331316 0.000000576 0.000148218 22 1 -0.000026912 0.000000139 0.000004612 23 1 -0.000020993 -0.000000671 0.000015978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565313 RMS 0.000200370 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 = 0.005742349 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 9.53811 # 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 8 0 1.935906 -1.167038 -0.342643 2 6 0 2.466141 -0.000360 0.353327 3 1 0 2.072016 -0.000512 1.378376 4 1 0 3.557605 -0.000514 0.244663 5 8 0 1.936282 1.166780 -0.342154 6 6 0 1.094076 0.672925 -1.350602 7 1 0 0.622436 1.450258 -1.909419 8 6 0 1.093859 -0.672490 -1.350883 9 1 0 0.621969 -1.449436 -1.910026 10 6 0 -0.812519 -0.731065 1.525037 11 6 0 -0.812383 0.730845 1.525159 12 6 0 -1.490926 1.421024 0.596677 13 6 0 -1.491189 -1.420963 0.596440 14 1 0 -0.234226 -1.226049 2.302050 15 1 0 -0.233997 1.225592 2.302253 16 1 0 -1.491191 2.509625 0.577372 17 1 0 -1.491654 -2.509562 0.576951 18 6 0 -2.303484 -0.771348 -0.484105 19 1 0 -1.942417 -1.137315 -1.467569 20 1 0 -3.350343 -1.133718 -0.398845 21 6 0 -2.303338 0.771739 -0.483979 22 1 0 -3.350128 1.134294 -0.398667 23 1 0 -1.942194 1.137797 -1.467381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458307 0.000000 3 H 2.083559 1.098208 0.000000 4 H 2.082214 1.096860 1.868765 0.000000 5 O 2.333818 1.458307 2.083559 2.082214 0.000000 6 C 2.260559 2.288941 2.976106 3.011207 1.403628 7 H 3.321178 3.259380 3.874998 3.919187 2.064672 8 C 1.403628 2.288941 2.976106 3.011207 2.260559 9 H 2.064672 3.259380 3.874998 3.919186 3.321178 10 C 3.351438 3.557590 2.979221 4.612054 3.826764 11 C 3.826714 3.557608 2.979293 4.612088 3.351426 12 C 4.395857 4.211642 3.914890 5.256648 3.562555 13 C 3.562489 4.211612 3.914784 5.256590 4.396013 14 H 3.421601 3.548496 2.770175 4.484726 4.174752 15 H 4.174761 3.548523 2.770302 4.484781 3.421470 16 H 5.109724 4.691557 4.431573 5.648171 3.794251 17 H 3.794231 4.691507 4.431406 5.648075 5.109891 18 C 4.260165 4.903574 4.817471 5.956312 4.663915 19 H 4.038283 4.903439 5.050485 5.871482 4.649701 20 H 5.286652 5.973420 5.817615 7.029794 5.765753 21 C 4.663691 4.903585 4.817516 5.956337 4.260346 22 H 5.765537 5.973435 5.817672 7.029825 5.286812 23 H 4.649404 4.903447 5.050540 5.871510 4.038509 6 7 8 9 10 6 C 0.000000 7 H 1.067223 0.000000 8 C 1.345415 2.245052 0.000000 9 H 2.245052 2.899694 1.067223 0.000000 10 C 3.724995 4.314250 3.450887 3.791236 0.000000 11 C 3.450788 3.791120 3.724879 4.314103 1.461910 12 C 3.321713 3.278364 3.854465 4.357456 2.439995 13 C 3.854729 4.357826 3.321859 3.278508 1.341210 14 H 4.325778 5.062900 3.926087 4.304016 1.087741 15 H 3.925884 4.303734 4.325658 5.062780 2.183406 16 H 3.711355 3.431299 4.530619 5.130961 3.443943 17 H 4.530969 5.131431 3.711637 3.431664 2.126768 18 C 3.792117 3.940566 3.507565 3.324353 2.502250 19 H 3.537080 3.670045 3.073865 2.620928 3.224500 20 H 4.891079 4.974107 4.568373 4.261760 3.209985 21 C 3.507594 3.324518 3.791868 3.940132 2.918409 22 H 4.568368 4.261862 4.890828 4.973672 3.690483 23 H 3.073869 2.621136 3.536711 3.669419 3.704508 11 12 13 14 15 11 C 0.000000 12 C 1.341210 0.000000 13 C 2.439995 2.841987 0.000000 14 H 2.183406 3.390366 2.127687 0.000000 15 H 1.087741 2.127687 3.390366 2.451642 0.000000 16 H 2.126767 1.088773 3.930635 4.302295 2.490882 17 H 3.443943 3.930635 1.088773 2.490882 4.302295 18 C 2.918409 2.575818 1.499801 3.500177 4.004290 19 H 3.704513 3.318140 2.131713 4.139543 4.765877 20 H 3.690478 3.312885 2.128275 4.124747 4.751199 21 C 2.502250 1.499801 2.575818 4.004290 3.500178 22 H 3.209989 2.128276 3.312889 4.751204 4.124752 23 H 3.224496 2.131712 3.318135 4.765872 4.139539 16 17 18 19 20 16 H 0.000000 17 H 5.019187 0.000000 18 C 3.542787 2.192327 0.000000 19 H 4.205420 2.503261 1.109731 0.000000 20 H 4.205163 2.509950 1.111078 1.767608 0.000000 21 C 2.192327 3.542787 1.543087 2.177659 2.175830 22 H 2.509947 4.205168 2.175830 2.878265 2.268012 23 H 2.503264 4.205414 2.177658 2.275111 2.878269 21 22 23 21 C 0.000000 22 H 1.111078 0.000000 23 H 1.109731 1.767609 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573627 0.8214830 0.7922164 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2435356926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557147309543E-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=3.95D-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 8 0.000472949 0.000005551 -0.000218582 2 6 0.000205442 -0.000000017 -0.000052306 3 1 0.000002523 0.000000000 -0.000021874 4 1 0.000008466 -0.000000001 0.000015872 5 8 0.000472816 -0.000005603 -0.000218510 6 6 0.000493855 0.000000093 -0.000272949 7 1 0.000049879 -0.000001097 -0.000027586 8 6 0.000493911 -0.000000149 -0.000272984 9 1 0.000049889 0.000001093 -0.000027590 10 6 -0.000370994 0.000000240 0.000189929 11 6 -0.000371073 -0.000000194 0.000189985 12 6 -0.000356285 0.000000452 0.000177249 13 6 -0.000356179 -0.000000411 0.000177186 14 1 -0.000033906 0.000000194 0.000017657 15 1 -0.000033922 -0.000000191 0.000017667 16 1 -0.000031930 -0.000000184 0.000016350 17 1 -0.000031911 0.000000186 0.000016337 18 6 -0.000289618 -0.000000541 0.000128965 19 1 -0.000018773 0.000000565 0.000013931 20 1 -0.000023426 -0.000000068 0.000004214 21 6 -0.000289552 0.000000578 0.000128910 22 1 -0.000023412 0.000000077 0.000004188 23 1 -0.000018749 -0.000000574 0.000013939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493911 RMS 0.000174653 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 = 0.005923803 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 9.79594 # 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 8 0 1.945465 -1.167029 -0.347052 2 6 0 2.471824 -0.000361 0.351915 3 1 0 2.071779 -0.000512 1.374709 4 1 0 3.563861 -0.000514 0.249408 5 8 0 1.945839 1.166770 -0.346562 6 6 0 1.107330 0.672928 -1.358055 7 1 0 0.637905 1.450213 -1.918824 8 6 0 1.107115 -0.672494 -1.358337 9 1 0 0.637440 -1.449393 -1.919432 10 6 0 -0.822556 -0.731060 1.530133 11 6 0 -0.822423 0.730841 1.530256 12 6 0 -1.500516 1.421019 0.601464 13 6 0 -1.500777 -1.420958 0.601225 14 1 0 -0.245140 -1.225974 2.307837 15 1 0 -0.244916 1.225518 2.308043 16 1 0 -1.501421 2.509634 0.582605 17 1 0 -1.501877 -2.509569 0.582180 18 6 0 -2.311324 -0.771344 -0.480605 19 1 0 -1.948121 -1.137196 -1.463367 20 1 0 -3.358286 -1.133819 -0.397403 21 6 0 -2.311175 0.771736 -0.480481 22 1 0 -3.358069 1.134399 -0.397234 23 1 0 -1.947888 1.137676 -1.463179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458329 0.000000 3 H 2.083550 1.098246 0.000000 4 H 2.082241 1.096838 1.868854 0.000000 5 O 2.333799 1.458329 2.083550 2.082241 0.000000 6 C 2.260539 2.288920 2.975178 3.011977 1.403600 7 H 3.321165 3.259398 3.874011 3.920084 2.064713 8 C 1.403600 2.288920 2.975177 3.011977 2.260539 9 H 2.064712 3.259398 3.874010 3.920084 3.321165 10 C 3.372808 3.574222 2.989153 4.627593 3.845484 11 C 3.845439 3.574242 2.989227 4.627629 3.372796 12 C 4.412761 4.226356 3.921728 5.271871 3.583400 13 C 3.583335 4.226323 3.921619 5.271811 4.412911 14 H 3.442479 3.565060 2.782193 4.499708 4.191830 15 H 4.191847 3.565094 2.782326 4.499769 3.442352 16 H 5.124757 4.705312 4.438019 5.662945 3.814477 17 H 3.814453 4.705257 4.437847 5.662844 5.124917 18 C 4.277225 4.915893 4.821614 5.970335 4.679496 19 H 4.050563 4.911573 5.050379 5.882822 4.660304 20 H 5.304093 5.986349 5.823261 7.044066 5.781784 21 C 4.679273 4.915902 4.821658 5.970357 4.277400 22 H 5.781570 5.986364 5.823320 7.044096 5.304248 23 H 4.660000 4.911573 5.050426 5.882841 4.050776 6 7 8 9 10 6 C 0.000000 7 H 1.067237 0.000000 8 C 1.345422 2.245036 0.000000 9 H 2.245036 2.899606 1.067237 0.000000 10 C 3.746635 4.334305 3.474236 3.814065 0.000000 11 C 3.474139 3.813949 3.746523 4.334163 1.461901 12 C 3.346672 3.305381 3.875997 4.377789 2.439980 13 C 3.876255 4.378153 3.346816 3.305524 1.341198 14 H 4.344395 5.080000 3.946614 4.324196 1.087737 15 H 3.946416 4.323918 4.344282 5.079887 2.183349 16 H 3.734331 3.457779 4.549467 5.148671 3.443946 17 H 4.549809 5.149132 3.734607 3.458138 2.126778 18 C 3.813533 3.962542 3.530709 3.350400 2.502223 19 H 3.552945 3.686415 3.092158 2.643972 3.223800 20 H 4.912119 4.996147 4.590862 4.287422 3.210534 21 C 3.530734 3.350557 3.813285 3.962112 2.918382 22 H 4.590852 4.287514 4.911868 4.995714 3.691003 23 H 3.092152 2.644167 3.552569 3.685785 3.703844 11 12 13 14 15 11 C 0.000000 12 C 1.341198 0.000000 13 C 2.439979 2.841977 0.000000 14 H 2.183348 3.390317 2.127714 0.000000 15 H 1.087738 2.127714 3.390317 2.451492 0.000000 16 H 2.126778 1.088778 3.930635 4.302258 2.490963 17 H 3.443946 3.930636 1.088778 2.490963 4.302259 18 C 2.918381 2.575799 1.499780 3.500173 4.004255 19 H 3.703854 3.317882 2.131473 4.138841 4.765172 20 H 3.690992 3.313041 2.128390 4.125347 4.751735 21 C 2.502223 1.499780 2.575799 4.004256 3.500174 22 H 3.210541 2.128391 3.313050 4.751746 4.125355 23 H 3.223793 2.131472 3.317872 4.765160 4.138834 16 17 18 19 20 16 H 0.000000 17 H 5.019203 0.000000 18 C 3.542764 2.192291 0.000000 19 H 4.205343 2.503359 1.109768 0.000000 20 H 4.205129 2.509686 1.111054 1.767726 0.000000 21 C 2.192292 3.542764 1.543080 2.177589 2.175887 22 H 2.509681 4.205139 2.175886 2.878322 2.268218 23 H 2.503365 4.205331 2.177589 2.274872 2.878331 21 22 23 21 C 0.000000 22 H 1.111054 0.000000 23 H 1.109768 1.767727 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7545064 0.8140915 0.7859164 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7321496509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558160084716E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-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 8 0.000407841 0.000005092 -0.000187514 2 6 0.000181964 -0.000000015 -0.000049370 3 1 0.000003654 0.000000000 -0.000019410 4 1 0.000007127 -0.000000001 0.000012596 5 8 0.000407725 -0.000005137 -0.000187450 6 6 0.000429371 0.000000119 -0.000235239 7 1 0.000043625 -0.000001098 -0.000023532 8 6 0.000429419 -0.000000168 -0.000235268 9 1 0.000043634 0.000001094 -0.000023536 10 6 -0.000322833 0.000000152 0.000164862 11 6 -0.000322913 -0.000000111 0.000164917 12 6 -0.000308429 0.000000374 0.000152549 13 6 -0.000308330 -0.000000338 0.000152492 14 1 -0.000029500 0.000000150 0.000015269 15 1 -0.000029517 -0.000000147 0.000015279 16 1 -0.000027490 -0.000000168 0.000013966 17 1 -0.000027471 0.000000169 0.000013955 18 6 -0.000251977 -0.000000533 0.000111809 19 1 -0.000016729 0.000000480 0.000012094 20 1 -0.000020287 -0.000000019 0.000003854 21 6 -0.000251905 0.000000565 0.000111749 22 1 -0.000020272 0.000000028 0.000003827 23 1 -0.000016704 -0.000000490 0.000012102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429419 RMS 0.000151360 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 = 0.006213899 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 10.05377 # 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 8 0 1.954982 -1.167022 -0.351405 2 6 0 2.477622 -0.000361 0.350404 3 1 0 2.071945 -0.000512 1.371014 4 1 0 3.570178 -0.000515 0.253779 5 8 0 1.955353 1.166761 -0.350913 6 6 0 1.120614 0.672931 -1.365486 7 1 0 0.653429 1.450172 -1.928209 8 6 0 1.120399 -0.672498 -1.365769 9 1 0 0.652967 -1.449354 -1.928820 10 6 0 -0.832620 -0.731055 1.535227 11 6 0 -0.832489 0.730837 1.535352 12 6 0 -1.510091 1.421015 0.606215 13 6 0 -1.510348 -1.420952 0.605974 14 1 0 -0.256070 -1.225900 2.313612 15 1 0 -0.255852 1.225446 2.313823 16 1 0 -1.511580 2.509640 0.587763 17 1 0 -1.512029 -2.509575 0.587333 18 6 0 -2.319200 -0.771341 -0.477100 19 1 0 -1.953956 -1.137087 -1.459184 20 1 0 -3.366259 -1.133912 -0.395873 21 6 0 -2.319049 0.771734 -0.476977 22 1 0 -3.366039 1.134496 -0.395715 23 1 0 -1.953712 1.137564 -1.458996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458350 0.000000 3 H 2.083543 1.098280 0.000000 4 H 2.082269 1.096820 1.868934 0.000000 5 O 2.333783 1.458350 2.083543 2.082269 0.000000 6 C 2.260521 2.288902 2.974389 3.012626 1.403573 7 H 3.321153 3.259418 3.873184 3.920841 2.064750 8 C 1.403572 2.288901 2.974388 3.012625 2.260521 9 H 2.064750 3.259418 3.873183 3.920841 3.321153 10 C 3.394138 3.591019 2.999526 4.643320 3.864197 11 C 3.864158 3.591043 2.999603 4.643359 3.394126 12 C 4.429639 4.241179 3.928949 5.287163 3.604170 13 C 3.604105 4.241143 3.928837 5.287100 4.429783 14 H 3.463313 3.581788 2.794588 4.514937 4.208909 15 H 4.208935 3.581829 2.794727 4.515005 3.463191 16 H 5.139740 4.719129 4.444772 5.677736 3.834588 17 H 3.834559 4.719068 4.444595 5.677628 5.139892 18 C 4.294297 4.928353 4.826163 5.984406 4.695100 19 H 4.062987 4.919922 5.050713 5.894242 4.671047 20 H 5.321530 5.999401 5.829284 7.058384 5.797816 21 C 4.694878 4.928360 4.826206 5.984427 4.294468 22 H 5.797604 5.999414 5.829343 7.058413 5.321679 23 H 4.670734 4.919910 5.050751 5.894249 4.063187 6 7 8 9 10 6 C 0.000000 7 H 1.067251 0.000000 8 C 1.345429 2.245024 0.000000 9 H 2.245023 2.899526 1.067251 0.000000 10 C 3.768346 4.354478 3.497640 3.836996 0.000000 11 C 3.497545 3.836881 3.768239 4.354342 1.461892 12 C 3.371623 3.332413 3.897563 4.398208 2.439966 13 C 3.897815 4.398565 3.371763 3.332554 1.341188 14 H 4.363093 5.097215 3.967212 4.344481 1.087734 15 H 3.967020 4.344207 4.362987 5.097110 2.183293 16 H 3.757276 3.484229 4.568327 5.166439 3.443948 17 H 4.568659 5.166890 3.757544 3.484580 2.126789 18 C 3.835031 3.984640 3.553920 3.376532 2.502199 19 H 3.569023 3.703019 3.110664 2.667230 3.223158 20 H 4.933240 5.018310 4.613427 4.313190 3.211038 21 C 3.553940 3.376681 3.834783 3.984213 2.918357 22 H 4.613410 4.313272 4.932987 5.017878 3.691481 23 H 3.110644 2.667408 3.568638 3.702384 3.703235 11 12 13 14 15 11 C 0.000000 12 C 1.341188 0.000000 13 C 2.439966 2.841967 0.000000 14 H 2.183293 3.390270 2.127742 0.000000 15 H 1.087734 2.127742 3.390270 2.451346 0.000000 16 H 2.126789 1.088783 3.930635 4.302223 2.491042 17 H 3.443949 3.930635 1.088783 2.491043 4.302224 18 C 2.918357 2.575781 1.499761 3.500171 4.004224 19 H 3.703252 3.317646 2.131254 4.138199 4.764525 20 H 3.691464 3.313184 2.128496 4.125899 4.752226 21 C 2.502199 1.499761 2.575781 4.004224 3.500172 22 H 3.211049 2.128497 3.313198 4.752245 4.125910 23 H 3.223148 2.131253 3.317631 4.764506 4.138189 16 17 18 19 20 16 H 0.000000 17 H 5.019215 0.000000 18 C 3.542742 2.192258 0.000000 19 H 4.205272 2.503448 1.109803 0.000000 20 H 4.205098 2.509444 1.111031 1.767835 0.000000 21 C 2.192259 3.542742 1.543074 2.177526 2.175939 22 H 2.509436 4.205114 2.175939 2.878374 2.268408 23 H 2.503457 4.205254 2.177526 2.274651 2.878389 21 22 23 21 C 0.000000 22 H 1.111031 0.000000 23 H 1.109803 1.767836 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7517246 0.8067777 0.7796518 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2239578061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559035448149E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-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 8 0.000349274 0.000004746 -0.000159914 2 6 0.000159062 -0.000000014 -0.000045306 3 1 0.000004276 0.000000000 -0.000017245 4 1 0.000005717 0.000000000 0.000010038 5 8 0.000349173 -0.000004786 -0.000159861 6 6 0.000371320 0.000000141 -0.000201579 7 1 0.000038009 -0.000001110 -0.000019914 8 6 0.000371361 -0.000000182 -0.000201605 9 1 0.000038017 0.000001107 -0.000019916 10 6 -0.000278576 0.000000083 0.000141808 11 6 -0.000278655 -0.000000046 0.000141863 12 6 -0.000265174 0.000000314 0.000130399 13 6 -0.000265076 -0.000000283 0.000130343 14 1 -0.000025432 0.000000111 0.000013067 15 1 -0.000025449 -0.000000108 0.000013077 16 1 -0.000023509 -0.000000151 0.000011853 17 1 -0.000023492 0.000000152 0.000011842 18 6 -0.000218133 -0.000000510 0.000096583 19 1 -0.000014870 0.000000406 0.000010437 20 1 -0.000017484 0.000000017 0.000003548 21 6 -0.000218051 0.000000540 0.000096517 22 1 -0.000017466 -0.000000008 0.000003518 23 1 -0.000014842 -0.000000417 0.000010446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371361 RMS 0.000130317 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 = 0.006646631 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 10.31160 # 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 8 0 1.964455 -1.167015 -0.355701 2 6 0 2.483500 -0.000362 0.348823 3 1 0 2.072425 -0.000512 1.367304 4 1 0 3.576527 -0.000515 0.257861 5 8 0 1.964824 1.166753 -0.355208 6 6 0 1.133939 0.672933 -1.372907 7 1 0 0.669031 1.450135 -1.937596 8 6 0 1.133726 -0.672502 -1.373191 9 1 0 0.668572 -1.449318 -1.938209 10 6 0 -0.842688 -0.731050 1.540304 11 6 0 -0.842561 0.730834 1.540431 12 6 0 -1.519647 1.421010 0.610931 13 6 0 -1.519900 -1.420946 0.610687 14 1 0 -0.266984 -1.225829 2.319352 15 1 0 -0.266774 1.225377 2.319569 16 1 0 -1.521668 2.509646 0.592846 17 1 0 -1.522109 -2.509579 0.592411 18 6 0 -2.327125 -0.771338 -0.473577 19 1 0 -1.959949 -1.136989 -1.455014 20 1 0 -3.374276 -1.133996 -0.394229 21 6 0 -2.326971 0.771731 -0.473458 22 1 0 -3.374051 1.134587 -0.394087 23 1 0 -1.959689 1.137460 -1.454826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458370 0.000000 3 H 2.083539 1.098310 0.000000 4 H 2.082296 1.096806 1.869007 0.000000 5 O 2.333769 1.458370 2.083539 2.082296 0.000000 6 C 2.260504 2.288886 2.973726 3.013167 1.403546 7 H 3.321143 3.259440 3.872501 3.921473 2.064785 8 C 1.403545 2.288886 2.973725 3.013167 2.260504 9 H 2.064785 3.259440 3.872500 3.921473 3.321143 10 C 3.415399 3.607915 3.010232 4.659163 3.882878 11 C 3.882845 3.607943 3.010313 4.659205 3.415389 12 C 4.446484 4.256076 3.936472 5.302488 3.624859 13 C 3.624793 4.256036 3.936357 5.302422 4.446622 14 H 3.484063 3.598599 2.807247 4.530311 4.225954 15 H 4.225990 3.598649 2.807395 4.530388 3.483948 16 H 5.154671 4.732975 4.451762 5.692514 3.854581 17 H 3.854546 4.732907 4.451579 5.692400 5.154814 18 C 4.311394 4.940937 4.831051 5.998523 4.710736 19 H 4.075578 4.928487 5.051445 5.905767 4.681949 20 H 5.338972 6.012552 5.835609 7.072741 5.813859 21 C 4.710514 4.940941 4.831092 5.998540 4.311557 22 H 5.813647 6.012564 5.835671 7.072767 5.339113 23 H 4.681623 4.928460 5.051470 5.905758 4.075760 6 7 8 9 10 6 C 0.000000 7 H 1.067265 0.000000 8 C 1.345436 2.245013 0.000000 9 H 2.245013 2.899453 1.067265 0.000000 10 C 3.790121 4.374775 3.521093 3.860034 0.000000 11 C 3.521000 3.859920 3.790021 4.374645 1.461884 12 C 3.396579 3.359487 3.919174 4.418733 2.439953 13 C 3.919419 4.419082 3.396715 3.359626 1.341179 14 H 4.381856 5.114540 3.987861 4.364864 1.087730 15 H 3.987677 4.364597 4.381760 5.114444 2.183240 16 H 3.780205 3.510679 4.587210 5.184283 3.443951 17 H 4.587532 5.184725 3.780463 3.511022 2.126800 18 C 3.856641 4.006900 3.577229 3.402794 2.502178 19 H 3.585345 3.719897 3.129420 2.690753 3.222574 20 H 4.954473 5.040640 4.636100 4.339115 3.211498 21 C 3.577243 3.402935 3.856391 4.006474 2.918335 22 H 4.636074 4.339183 4.954217 5.040206 3.691919 23 H 3.129382 2.690912 3.584947 3.719253 3.702678 11 12 13 14 15 11 C 0.000000 12 C 1.341179 0.000000 13 C 2.439953 2.841957 0.000000 14 H 2.183240 3.390225 2.127770 0.000000 15 H 1.087731 2.127770 3.390225 2.451206 0.000000 16 H 2.126800 1.088788 3.930633 4.302189 2.491119 17 H 3.443951 3.930633 1.088788 2.491120 4.302189 18 C 2.918335 2.575765 1.499744 3.500171 4.004195 19 H 3.702702 3.317431 2.131055 4.137615 4.763935 20 H 3.691894 3.313314 2.128592 4.126405 4.752673 21 C 2.502178 1.499744 2.575766 4.004195 3.500171 22 H 3.211514 2.128594 3.313336 4.752702 4.126420 23 H 3.222559 2.131053 3.317409 4.763907 4.137601 16 17 18 19 20 16 H 0.000000 17 H 5.019225 0.000000 18 C 3.542721 2.192228 0.000000 19 H 4.205207 2.503528 1.109836 0.000000 20 H 4.205069 2.509224 1.111009 1.767935 0.000000 21 C 2.192228 3.542721 1.543069 2.177468 2.175988 22 H 2.509213 4.205093 2.175987 2.878420 2.268583 23 H 2.503541 4.205181 2.177468 2.274449 2.878443 21 22 23 21 C 0.000000 22 H 1.111009 0.000000 23 H 1.109836 1.767935 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7490165 0.7995433 0.7734258 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7191309706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559786830117E-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=1.06D-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=2.42D-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 8 0.000296676 0.000004508 -0.000135423 2 6 0.000137019 -0.000000013 -0.000040518 3 1 0.000004515 0.000000000 -0.000015365 4 1 0.000004260 0.000000000 0.000008054 5 8 0.000296591 -0.000004542 -0.000135377 6 6 0.000319250 0.000000160 -0.000171607 7 1 0.000032994 -0.000001135 -0.000016685 8 6 0.000319281 -0.000000194 -0.000171626 9 1 0.000033002 0.000001133 -0.000016687 10 6 -0.000238075 0.000000029 0.000120710 11 6 -0.000238161 0.000000003 0.000120771 12 6 -0.000226208 0.000000272 0.000110602 13 6 -0.000226109 -0.000000245 0.000110547 14 1 -0.000021690 0.000000075 0.000011049 15 1 -0.000021709 -0.000000073 0.000011059 16 1 -0.000019953 -0.000000134 0.000009985 17 1 -0.000019934 0.000000134 0.000009973 18 6 -0.000187783 -0.000000472 0.000083092 19 1 -0.000013180 0.000000338 0.000008944 20 1 -0.000014990 0.000000043 0.000003287 21 6 -0.000187681 0.000000499 0.000083011 22 1 -0.000014968 -0.000000032 0.000003251 23 1 -0.000013147 -0.000000352 0.000008954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319281 RMS 0.000111361 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 = 0.007268801 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 10.56943 # 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 8 0 1.973878 -1.167010 -0.359939 2 6 0 2.489417 -0.000362 0.347205 3 1 0 2.073124 -0.000513 1.363593 4 1 0 3.582877 -0.000516 0.261741 5 8 0 1.974245 1.166747 -0.359443 6 6 0 1.147324 0.672936 -1.380335 7 1 0 0.684746 1.450102 -1.947012 8 6 0 1.147112 -0.672507 -1.380620 9 1 0 0.684289 -1.449286 -1.947625 10 6 0 -0.852736 -0.731046 1.545347 11 6 0 -0.852613 0.730831 1.545477 12 6 0 -1.529180 1.421006 0.615609 13 6 0 -1.529429 -1.420941 0.615362 14 1 0 -0.277842 -1.225762 2.325029 15 1 0 -0.277642 1.225310 2.325252 16 1 0 -1.531686 2.509650 0.597856 17 1 0 -1.532116 -2.509582 0.597414 18 6 0 -2.335117 -0.771335 -0.470024 19 1 0 -1.966134 -1.136899 -1.450850 20 1 0 -3.382351 -1.134073 -0.392439 21 6 0 -2.334957 0.771729 -0.469909 22 1 0 -3.382120 1.134672 -0.392319 23 1 0 -1.965852 1.137364 -1.450663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458389 0.000000 3 H 2.083537 1.098337 0.000000 4 H 2.082323 1.096794 1.869072 0.000000 5 O 2.333757 1.458389 2.083537 2.082323 0.000000 6 C 2.260487 2.288873 2.973176 3.013614 1.403519 7 H 3.321135 3.259465 3.871947 3.921994 2.064817 8 C 1.403519 2.288873 2.973176 3.013614 2.260487 9 H 2.064817 3.259465 3.871947 3.921995 3.321135 10 C 3.436557 3.624835 3.021154 4.675037 3.901494 11 C 3.901469 3.624867 3.021238 4.675084 3.436549 12 C 4.463287 4.271001 3.944210 5.317807 3.645457 13 C 3.645388 4.270957 3.944091 5.317736 4.463418 14 H 3.504675 3.615399 2.820042 4.545716 4.242921 15 H 4.242970 3.615462 2.820201 4.545804 3.504570 16 H 5.169544 4.746815 4.458915 5.707246 3.874449 17 H 3.874406 4.746737 4.458724 5.707122 5.169675 18 C 4.328524 4.953624 4.836208 6.012677 4.726414 19 H 4.088360 4.937272 5.052531 5.917420 4.693031 20 H 5.356429 6.025781 5.842159 7.087122 5.829921 21 C 4.726189 4.953623 4.836245 6.012689 4.328679 22 H 5.829708 6.025789 5.842222 7.087145 5.356561 23 H 4.692685 4.937223 5.052536 5.917388 4.088518 6 7 8 9 10 6 C 0.000000 7 H 1.067280 0.000000 8 C 1.345443 2.245005 0.000000 9 H 2.245005 2.899388 1.067280 0.000000 10 C 3.811957 4.395204 3.544587 3.883190 0.000000 11 C 3.544499 3.883078 3.811863 4.395081 1.461876 12 C 3.421560 3.386641 3.940845 4.439391 2.439942 13 C 3.941083 4.439731 3.421691 3.386777 1.341171 14 H 4.400667 5.131973 4.008543 4.385343 1.087727 15 H 4.008369 4.385084 4.400582 5.131887 2.183189 16 H 3.803137 3.537169 4.606132 5.202230 3.443954 17 H 4.606442 5.202660 3.803384 3.537500 2.126811 18 C 3.878399 4.029373 3.600676 3.429247 2.502158 19 H 3.601957 3.737100 3.148475 2.714611 3.222044 20 H 4.975859 5.063194 4.658925 4.365264 3.211915 21 C 3.600682 3.429377 3.878146 4.028946 2.918316 22 H 4.658887 4.365313 4.975598 5.062756 3.692321 23 H 3.148412 2.714744 3.601539 3.736439 3.702169 11 12 13 14 15 11 C 0.000000 12 C 1.341171 0.000000 13 C 2.439941 2.841947 0.000000 14 H 2.183189 3.390183 2.127798 0.000000 15 H 1.087727 2.127798 3.390183 2.451072 0.000000 16 H 2.126811 1.088792 3.930631 4.302156 2.491194 17 H 3.443955 3.930631 1.088792 2.491195 4.302157 18 C 2.918315 2.575751 1.499728 3.500172 4.004168 19 H 3.702205 3.317237 2.130874 4.137087 4.763401 20 H 3.692284 3.313432 2.128680 4.126865 4.753078 21 C 2.502159 1.499729 2.575751 4.004169 3.500172 22 H 3.211938 2.128683 3.313464 4.753121 4.126886 23 H 3.222022 2.130872 3.317205 4.763359 4.137067 16 17 18 19 20 16 H 0.000000 17 H 5.019232 0.000000 18 C 3.542702 2.192199 0.000000 19 H 4.205148 2.503600 1.109867 0.000000 20 H 4.205041 2.509025 1.110990 1.768025 0.000000 21 C 2.192199 3.542702 1.543064 2.177416 2.176033 22 H 2.509008 4.205076 2.176032 2.878461 2.268744 23 H 2.503618 4.205111 2.177416 2.274263 2.878495 21 22 23 21 C 0.000000 22 H 1.110989 0.000000 23 H 1.109868 1.768026 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463810 0.7923904 0.7672415 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2178556060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560426703018E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.91D-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 8 0.000249532 0.000004376 -0.000113736 2 6 0.000116039 -0.000000012 -0.000035332 3 1 0.000004473 0.000000000 -0.000013764 4 1 0.000002768 0.000000000 0.000006531 5 8 0.000249466 -0.000004405 -0.000113702 6 6 0.000272732 0.000000178 -0.000144978 7 1 0.000028543 -0.000001179 -0.000013805 8 6 0.000272760 -0.000000205 -0.000144996 9 1 0.000028549 0.000001177 -0.000013806 10 6 -0.000201190 -0.000000005 0.000101513 11 6 -0.000201289 0.000000032 0.000101581 12 6 -0.000191234 0.000000247 0.000092977 13 6 -0.000191121 -0.000000225 0.000092915 14 1 -0.000018263 0.000000044 0.000009213 15 1 -0.000018286 -0.000000043 0.000009225 16 1 -0.000016786 -0.000000116 0.000008340 17 1 -0.000016764 0.000000115 0.000008326 18 6 -0.000160639 -0.000000420 0.000071161 19 1 -0.000011645 0.000000276 0.000007595 20 1 -0.000012783 0.000000058 0.000003061 21 6 -0.000160503 0.000000447 0.000071055 22 1 -0.000012754 -0.000000045 0.000003016 23 1 -0.000011602 -0.000000296 0.000007609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272760 RMS 0.000094344 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 = 0.008156379 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 10.82726 # 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 8 0 1.983242 -1.167006 -0.364112 2 6 0 2.495325 -0.000363 0.345584 3 1 0 2.073932 -0.000513 1.359894 4 1 0 3.589184 -0.000517 0.265520 5 8 0 1.983607 1.166742 -0.363615 6 6 0 1.160793 0.672939 -1.387788 7 1 0 0.700617 1.450072 -1.956490 8 6 0 1.160582 -0.672511 -1.388074 9 1 0 0.700162 -1.449257 -1.957105 10 6 0 -0.862732 -0.731042 1.550334 11 6 0 -0.862615 0.730828 1.550469 12 6 0 -1.538685 1.421002 0.620247 13 6 0 -1.538928 -1.420936 0.619997 14 1 0 -0.288594 -1.225697 2.330606 15 1 0 -0.288410 1.225248 2.330840 16 1 0 -1.541631 2.509654 0.602794 17 1 0 -1.542046 -2.509584 0.602341 18 6 0 -2.343195 -0.771333 -0.466425 19 1 0 -1.972552 -1.136820 -1.446686 20 1 0 -3.390505 -1.134140 -0.390463 21 6 0 -2.343026 0.771728 -0.466317 22 1 0 -3.390262 1.134752 -0.390377 23 1 0 -1.972234 1.137273 -1.446501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458408 0.000000 3 H 2.083537 1.098360 0.000000 4 H 2.082350 1.096786 1.869128 0.000000 5 O 2.333747 1.458408 2.083537 2.082350 0.000000 6 C 2.260472 2.288862 2.972729 3.013977 1.403493 7 H 3.321128 3.259491 3.871511 3.922417 2.064846 8 C 1.403493 2.288862 2.972729 3.013977 2.260472 9 H 2.064846 3.259491 3.871510 3.922418 3.321128 10 C 3.457563 3.641683 3.032151 4.690839 3.920003 11 C 3.919987 3.641723 3.032242 4.690893 3.457559 12 C 4.480036 4.285901 3.952061 5.333066 3.665948 13 C 3.665874 4.285851 3.951937 5.332989 4.480158 14 H 3.525080 3.632074 2.832824 4.561010 4.259752 15 H 4.259818 3.632153 2.832999 4.561116 3.524992 16 H 5.184348 4.760604 4.466143 5.721885 3.894183 17 H 3.894125 4.760512 4.465941 5.721747 5.184464 18 C 4.345697 4.966390 4.841551 6.026858 4.742142 19 H 4.101364 4.946281 5.053921 5.929228 4.704321 20 H 5.373912 6.039056 5.848840 7.101512 5.846011 21 C 4.741912 4.966382 4.841583 6.026862 4.345841 22 H 5.845796 6.039060 5.848905 7.101528 5.374030 23 H 4.703941 4.946197 5.053897 5.929161 4.101486 6 7 8 9 10 6 C 0.000000 7 H 1.067295 0.000000 8 C 1.345450 2.244999 0.000000 9 H 2.244999 2.899329 1.067295 0.000000 10 C 3.833846 4.415782 3.568118 3.906482 0.000000 11 C 3.568036 3.906375 3.833761 4.415668 1.461870 12 C 3.446590 3.413927 3.962599 4.460221 2.439931 13 C 3.962828 4.460552 3.446715 3.414056 1.341164 14 H 4.419502 5.149512 4.029232 4.405915 1.087723 15 H 4.029073 4.405669 4.419433 5.149440 2.183141 16 H 3.826099 3.563751 4.625114 5.220316 3.443958 17 H 4.625409 5.220731 3.826329 3.564064 2.126822 18 C 3.900354 4.052126 3.624315 3.455971 2.502141 19 H 3.618915 3.754696 3.167894 2.738895 3.221566 20 H 4.997449 5.086046 4.681957 4.391722 3.212292 21 C 3.624309 3.456086 3.900094 4.051694 2.918299 22 H 4.681901 4.391745 4.997177 5.085598 3.692689 23 H 3.167793 2.738990 3.618462 3.754005 3.701704 11 12 13 14 15 11 C 0.000000 12 C 1.341164 0.000000 13 C 2.439931 2.841937 0.000000 14 H 2.183141 3.390143 2.127824 0.000000 15 H 1.087724 2.127825 3.390143 2.450945 0.000000 16 H 2.126822 1.088796 3.930628 4.302125 2.491266 17 H 3.443958 3.930628 1.088796 2.491267 4.302126 18 C 2.918298 2.575737 1.499714 3.500173 4.004144 19 H 3.701757 3.317063 2.130711 4.136611 4.762920 20 H 3.692634 3.313536 2.128760 4.127281 4.753441 21 C 2.502142 1.499714 2.575737 4.004144 3.500174 22 H 3.212325 2.128764 3.313583 4.753505 4.127311 23 H 3.221533 2.130708 3.317016 4.762857 4.136582 16 17 18 19 20 16 H 0.000000 17 H 5.019238 0.000000 18 C 3.542683 2.192172 0.000000 19 H 4.205096 2.503663 1.109896 0.000000 20 H 4.205012 2.508845 1.110971 1.768107 0.000000 21 C 2.192172 3.542683 1.543060 2.177368 2.176074 22 H 2.508820 4.205066 2.176072 2.878495 2.268893 23 H 2.503689 4.205042 2.177369 2.274093 2.878545 21 22 23 21 C 0.000000 22 H 1.110971 0.000000 23 H 1.109897 1.768108 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7438174 0.7853215 0.7611025 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7203599520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000361 0.000000 0.000169 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560966657727E-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=1.09D-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=3.62D-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 8 0.000207373 0.000004357 -0.000094611 2 6 0.000096248 -0.000000009 -0.000030002 3 1 0.000004236 0.000000000 -0.000012446 4 1 0.000001236 0.000000000 0.000005377 5 8 0.000207327 -0.000004380 -0.000094587 6 6 0.000231381 0.000000199 -0.000121385 7 1 0.000024623 -0.000001247 -0.000011226 8 6 0.000231402 -0.000000219 -0.000121397 9 1 0.000024626 0.000001245 -0.000011226 10 6 -0.000167763 -0.000000024 0.000084153 11 6 -0.000167891 0.000000047 0.000084242 12 6 -0.000159967 0.000000241 0.000077353 13 6 -0.000159833 -0.000000225 0.000077280 14 1 -0.000015141 0.000000014 0.000007557 15 1 -0.000015171 -0.000000015 0.000007572 16 1 -0.000013975 -0.000000098 0.000006897 17 1 -0.000013948 0.000000096 0.000006881 18 6 -0.000136433 -0.000000357 0.000060635 19 1 -0.000010252 0.000000216 0.000006377 20 1 -0.000010843 0.000000066 0.000002865 21 6 -0.000136240 0.000000386 0.000060488 22 1 -0.000010800 -0.000000048 0.000002805 23 1 -0.000010194 -0.000000244 0.000006396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231402 RMS 0.000079128 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 = 0.009438309 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 11.08509 # 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 8 0 1.992532 -1.167002 -0.368214 2 6 0 2.501159 -0.000363 0.344006 3 1 0 2.074714 -0.000513 1.356224 4 1 0 3.595392 -0.000518 0.269317 5 8 0 1.992895 1.166737 -0.367716 6 6 0 1.174378 0.672942 -1.395295 7 1 0 0.716704 1.450045 -1.966082 8 6 0 1.174169 -0.672515 -1.395582 9 1 0 0.716250 -1.449232 -1.966697 10 6 0 -0.872637 -0.731038 1.555240 11 6 0 -0.872530 0.730826 1.555381 12 6 0 -1.548156 1.420997 0.624844 13 6 0 -1.548389 -1.420930 0.624587 14 1 0 -0.299176 -1.225637 2.336041 15 1 0 -0.299016 1.225189 2.336293 16 1 0 -1.551501 2.509656 0.607659 17 1 0 -1.551893 -2.509586 0.607189 18 6 0 -2.351385 -0.771330 -0.462758 19 1 0 -1.979259 -1.136753 -1.442512 20 1 0 -3.398760 -1.134197 -0.388247 21 6 0 -2.351200 0.771726 -0.462662 22 1 0 -3.398497 1.134832 -0.388219 23 1 0 -1.978880 1.137184 -1.442330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458426 0.000000 3 H 2.083540 1.098381 0.000000 4 H 2.082377 1.096779 1.869179 0.000000 5 O 2.333740 1.458426 2.083540 2.082377 0.000000 6 C 2.260457 2.288855 2.972374 3.014265 1.403468 7 H 3.321123 3.259520 3.871179 3.922752 2.064872 8 C 1.403468 2.288855 2.972373 3.014265 2.260458 9 H 2.064872 3.259520 3.871178 3.922753 3.321123 10 C 3.478352 3.658343 3.043050 4.706437 3.938348 11 C 3.938344 3.658394 3.043151 4.706501 3.478359 12 C 4.496707 4.300708 3.959898 5.348195 3.686307 13 C 3.686225 4.300648 3.959767 5.348109 4.496819 14 H 3.545188 3.648476 2.845404 4.576017 4.276370 15 H 4.276462 3.648584 2.845606 4.576151 3.545129 16 H 5.199069 4.774282 4.473336 5.736372 3.913762 17 H 3.913680 4.774169 4.473117 5.736212 5.199165 18 C 4.362925 4.979201 4.846979 6.041047 4.757931 19 H 4.114627 4.955520 5.055558 5.941223 4.715852 20 H 5.391429 6.052340 5.855539 7.115883 5.862138 21 C 4.757689 4.979179 4.847001 6.041036 4.363051 22 H 5.861914 6.052335 5.855606 7.115888 5.391525 23 H 4.715412 4.955376 5.055480 5.941095 4.114688 6 7 8 9 10 6 C 0.000000 7 H 1.067310 0.000000 8 C 1.345457 2.244995 0.000000 9 H 2.244995 2.899277 1.067310 0.000000 10 C 3.855787 4.436534 3.591683 3.929937 0.000000 11 C 3.591612 3.929840 3.855713 4.436430 1.461864 12 C 3.471706 3.441414 3.984465 4.481276 2.439922 13 C 3.984681 4.481597 3.471819 3.441532 1.341159 14 H 4.438337 5.167160 4.049900 4.426583 1.087720 15 H 4.049768 4.426361 4.438292 5.167109 2.183096 16 H 3.849125 3.590497 4.644186 5.238588 3.443961 17 H 4.644457 5.238982 3.849329 3.590782 2.126833 18 C 3.922570 4.075250 3.648212 3.483069 2.502126 19 H 3.636297 3.772780 3.187762 2.763726 3.221139 20 H 5.019312 5.109297 4.705269 4.418604 3.212627 21 C 3.648187 3.483163 3.922295 4.074804 2.918283 22 H 4.705181 4.418584 5.019019 5.108828 3.693030 23 H 3.187596 2.763760 3.635781 3.772032 3.701277 11 12 13 14 15 11 C 0.000000 12 C 1.341159 0.000000 13 C 2.439922 2.841928 0.000000 14 H 2.183096 3.390105 2.127850 0.000000 15 H 1.087720 2.127850 3.390105 2.450825 0.000000 16 H 2.126833 1.088800 3.930625 4.302096 2.491335 17 H 3.443961 3.930625 1.088800 2.491335 4.302097 18 C 2.918282 2.575724 1.499701 3.500176 4.004122 19 H 3.701360 3.316911 2.130564 4.136187 4.762494 20 H 3.692944 3.313625 2.128831 4.127653 4.753759 21 C 2.502126 1.499701 2.575725 4.004122 3.500176 22 H 3.212680 2.128837 3.313698 4.753860 4.127700 23 H 3.221088 2.130559 3.316838 4.762395 4.136142 16 17 18 19 20 16 H 0.000000 17 H 5.019242 0.000000 18 C 3.542666 2.192147 0.000000 19 H 4.205054 2.503715 1.109923 0.000000 20 H 4.204981 2.508686 1.110954 1.768182 0.000000 21 C 2.192147 3.542666 1.543056 2.177324 2.176112 22 H 2.508647 4.205064 2.176110 2.878519 2.269029 23 H 2.503755 4.204970 2.177326 2.273937 2.878597 21 22 23 21 C 0.000000 22 H 1.110953 0.000000 23 H 1.109924 1.768182 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7413240 0.7783404 0.7550139 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2269582780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000360 0.000000 0.000167 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561417476541E-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=1.10D-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=2.87D-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 8 0.000169763 0.000004473 -0.000077846 2 6 0.000077707 -0.000000008 -0.000024737 3 1 0.000003876 0.000000001 -0.000011434 4 1 -0.000000364 -0.000000001 0.000004519 5 8 0.000169741 -0.000004488 -0.000077838 6 6 0.000194848 0.000000225 -0.000100526 7 1 0.000021210 -0.000001351 -0.000008902 8 6 0.000194856 -0.000000238 -0.000100532 9 1 0.000021213 0.000001348 -0.000008902 10 6 -0.000137649 -0.000000030 0.000068573 11 6 -0.000137821 0.000000046 0.000068698 12 6 -0.000132144 0.000000255 0.000063585 13 6 -0.000131957 -0.000000243 0.000063484 14 1 -0.000012309 -0.000000012 0.000006075 15 1 -0.000012353 0.000000009 0.000006097 16 1 -0.000011493 -0.000000080 0.000005641 17 1 -0.000011456 0.000000076 0.000005618 18 6 -0.000114919 -0.000000281 0.000051384 19 1 -0.000008993 0.000000157 0.000005276 20 1 -0.000009147 0.000000067 0.000002698 21 6 -0.000114622 0.000000315 0.000051160 22 1 -0.000009081 -0.000000042 0.000002605 23 1 -0.000008905 -0.000000201 0.000005305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194856 RMS 0.000065589 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 = 0.011340682 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 11.34292 # 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 8 0 2.001722 -1.167000 -0.372231 2 6 0 2.506833 -0.000364 0.342528 3 1 0 2.075291 -0.000512 1.352603 4 1 0 3.601420 -0.000519 0.273286 5 8 0 2.002085 1.166734 -0.371733 6 6 0 1.188124 0.672945 -1.402895 7 1 0 0.733093 1.450022 -1.975855 8 6 0 1.187915 -0.672519 -1.403181 9 1 0 0.732637 -1.449209 -1.976469 10 6 0 -0.882398 -0.731035 1.560031 11 6 0 -0.882309 0.730823 1.560186 12 6 0 -1.557581 1.420993 0.629397 13 6 0 -1.557797 -1.420925 0.629127 14 1 0 -0.309503 -1.225581 2.341275 15 1 0 -0.309389 1.225133 2.341561 16 1 0 -1.561292 2.509658 0.612456 17 1 0 -1.561642 -2.509587 0.611955 18 6 0 -2.359719 -0.771328 -0.458995 19 1 0 -1.986332 -1.136703 -1.438316 20 1 0 -3.407149 -1.134238 -0.385712 21 6 0 -2.359503 0.771724 -0.458921 22 1 0 -3.406845 1.134917 -0.385797 23 1 0 -1.985832 1.137090 -1.438139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458443 0.000000 3 H 2.083545 1.098399 0.000000 4 H 2.082403 1.096775 1.869223 0.000000 5 O 2.333734 1.458443 2.083545 2.082404 0.000000 6 C 2.260444 2.288851 2.972100 3.014487 1.403443 7 H 3.321119 3.259551 3.870940 3.923010 2.064897 8 C 1.403443 2.288851 2.972099 3.014488 2.260444 9 H 2.064897 3.259551 3.870938 3.923012 3.321119 10 C 3.498836 3.674654 3.053623 4.721652 3.956448 11 C 3.956464 3.674726 3.053742 4.721737 3.498865 12 C 4.513270 4.315323 3.967551 5.363097 3.706498 13 C 3.706397 4.315247 3.967407 5.362994 4.513365 14 H 3.564872 3.664409 2.857535 4.590498 4.292671 15 H 4.292808 3.664571 2.857786 4.590688 3.564868 16 H 5.213684 4.787767 4.480347 5.750620 3.933158 17 H 3.933030 4.787617 4.480100 5.750420 5.213744 18 C 4.380211 4.992009 4.852356 6.055210 4.773786 19 H 4.128199 4.964997 5.057364 5.953442 4.727672 20 H 5.408987 6.065574 5.862100 7.130192 5.878306 21 C 4.773516 4.991960 4.852357 6.055171 4.380306 22 H 5.878061 6.065551 5.862171 7.130174 5.409041 23 H 4.727111 4.964737 5.057183 5.953194 4.128145 6 7 8 9 10 6 C 0.000000 7 H 1.067326 0.000000 8 C 1.345464 2.244993 0.000000 9 H 2.244993 2.899230 1.067326 0.000000 10 C 3.877777 4.457500 3.615279 3.953599 0.000000 11 C 3.615230 3.953524 3.877723 4.457412 1.461859 12 C 3.496953 3.469202 4.006483 4.502632 2.439914 13 C 4.006681 4.502937 3.497045 3.469297 1.341154 14 H 4.457140 5.184927 4.070515 4.447357 1.087716 15 H 4.070431 4.447181 4.457139 5.184912 2.183054 16 H 3.872266 3.617510 4.663387 5.257116 3.443965 17 H 4.663619 5.257477 3.872422 3.617742 2.126844 18 C 3.945132 4.098871 3.672459 3.510686 2.502112 19 H 3.654210 3.791485 3.208199 2.789276 3.220764 20 H 5.041539 5.133084 4.728957 4.446071 3.212920 21 C 3.672397 3.510744 3.944824 4.098393 2.918269 22 H 4.728810 4.445971 5.041201 5.132568 3.693353 23 H 3.207908 2.789196 3.653570 3.790622 3.700876 11 12 13 14 15 11 C 0.000000 12 C 1.341154 0.000000 13 C 2.439913 2.841918 0.000000 14 H 2.183054 3.390071 2.127874 0.000000 15 H 1.087717 2.127875 3.390071 2.450714 0.000000 16 H 2.126844 1.088803 3.930621 4.302070 2.491400 17 H 3.443965 3.930621 1.088804 2.491400 4.302070 18 C 2.918268 2.575712 1.499688 3.500178 4.004101 19 H 3.701018 3.316786 2.130433 4.135815 4.762129 20 H 3.693208 3.313692 2.128894 4.127980 4.754027 21 C 2.502113 1.499688 2.575713 4.004102 3.500178 22 H 3.213008 2.128905 3.313816 4.754198 4.128057 23 H 3.220678 2.130423 3.316662 4.761960 4.135740 16 17 18 19 20 16 H 0.000000 17 H 5.019245 0.000000 18 C 3.542649 2.192123 0.000000 19 H 4.205029 2.503754 1.109949 0.000000 20 H 4.204938 2.508549 1.110938 1.768249 0.000000 21 C 2.192123 3.542649 1.543053 2.177284 2.176147 22 H 2.508483 4.205079 2.176144 2.878525 2.269155 23 H 2.503820 4.204887 2.177287 2.273793 2.878659 21 22 23 21 C 0.000000 22 H 1.110937 0.000000 23 H 1.109950 1.768249 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388980 0.7714537 0.7489835 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7381305425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\IRC PM6 2-2.chk" B after Tr= -0.000360 0.000000 0.000166 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561789210027E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-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=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000136284 0.000004764 -0.000063297 2 6 0.000060410 -0.000000003 -0.000019713 3 1 0.000003464 0.000000001 -0.000010777 4 1 -0.000002093 0.000000000 0.000003896 5 8 0.000136297 -0.000004769 -0.000063310 6 6 0.000162840 0.000000263 -0.000082121 7 1 0.000018294 -0.000001506 -0.000006776 8 6 0.000162831 -0.000000266 -0.000082114 9 1 0.000018297 0.000001502 -0.000006778 10 6 -0.000110674 -0.000000018 0.000054706 11 6 -0.000110963 0.000000027 0.000054916 12 6 -0.000107517 0.000000283 0.000051542 13 6 -0.000107238 -0.000000280 0.000051389 14 1 -0.000009759 -0.000000035 0.000004763 15 1 -0.000009827 0.000000029 0.000004799 16 1 -0.000009315 -0.000000064 0.000004556 17 1 -0.000009257 0.000000055 0.000004519 18 6 -0.000095877 -0.000000193 0.000043303 19 1 -0.000007863 0.000000093 0.000004279 20 1 -0.000007681 0.000000066 0.000002559 21 6 -0.000095370 0.000000240 0.000042924 22 1 -0.000007569 -0.000000023 0.000002405 23 1 -0.000007714 -0.000000168 0.000004327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162840 RMS 0.000053616 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 = 0.014284715 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 11.60075 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001301 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 -11.60075 2 -0.04999 -11.34292 3 -0.04994 -11.08509 4 -0.04989 -10.82726 5 -0.04982 -10.56943 6 -0.04975 -10.31160 7 -0.04966 -10.05377 8 -0.04956 -9.79594 9 -0.04944 -9.53811 10 -0.04931 -9.28028 11 -0.04916 -9.02246 12 -0.04899 -8.76463 13 -0.04879 -8.50680 14 -0.04858 -8.24898 15 -0.04833 -7.99116 16 -0.04806 -7.73334 17 -0.04775 -7.47552 18 -0.04741 -7.21770 19 -0.04703 -6.95989 20 -0.04661 -6.70208 21 -0.04614 -6.44429 22 -0.04562 -6.18650 23 -0.04504 -5.92871 24 -0.04439 -5.67094 25 -0.04367 -5.41316 26 -0.04287 -5.15539 27 -0.04197 -4.89761 28 -0.04096 -4.63983 29 -0.03984 -4.38204 30 -0.03858 -4.12425 31 -0.03718 -3.86645 32 -0.03563 -3.60865 33 -0.03390 -3.35085 34 -0.03199 -3.09305 35 -0.02988 -2.83525 36 -0.02757 -2.57745 37 -0.02504 -2.31965 38 -0.02231 -2.06187 39 -0.01936 -1.80409 40 -0.01623 -1.54633 41 -0.01294 -1.28857 42 -0.00958 -1.03084 43 -0.00627 -0.77311 44 -0.00325 -0.51540 45 -0.00094 -0.25769 46 0.00000 0.00000 47 -0.00124 0.25781 48 -0.00510 0.51558 49 -0.01124 0.77336 50 -0.01896 1.03113 51 -0.02766 1.28890 52 -0.03689 1.54667 53 -0.04635 1.80445 54 -0.05578 2.06224 55 -0.06498 2.32002 56 -0.07375 2.57781 57 -0.08190 2.83559 58 -0.08919 3.09337 59 -0.09543 3.35110 60 -0.10039 3.60871 61 -0.10391 3.86584 62 -0.10602 4.12099 63 -0.10712 4.37413 64 -0.10767 4.62913 65 -0.10785 4.86928 66 -0.10790 5.12026 -------------------------------------------------------------------------- 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 8 0 2.001722 -1.167000 -0.372231 2 6 0 2.506833 -0.000364 0.342528 3 1 0 2.075291 -0.000512 1.352603 4 1 0 3.601420 -0.000519 0.273286 5 8 0 2.002085 1.166734 -0.371733 6 6 0 1.188124 0.672945 -1.402895 7 1 0 0.733093 1.450022 -1.975855 8 6 0 1.187915 -0.672519 -1.403181 9 1 0 0.732637 -1.449209 -1.976469 10 6 0 -0.882398 -0.731035 1.560031 11 6 0 -0.882309 0.730823 1.560186 12 6 0 -1.557581 1.420993 0.629397 13 6 0 -1.557797 -1.420925 0.629127 14 1 0 -0.309503 -1.225581 2.341275 15 1 0 -0.309389 1.225133 2.341561 16 1 0 -1.561292 2.509658 0.612456 17 1 0 -1.561642 -2.509587 0.611955 18 6 0 -2.359719 -0.771328 -0.458995 19 1 0 -1.986332 -1.136703 -1.438316 20 1 0 -3.407149 -1.134238 -0.385712 21 6 0 -2.359503 0.771724 -0.458921 22 1 0 -3.406845 1.134917 -0.385797 23 1 0 -1.985832 1.137090 -1.438139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458443 0.000000 3 H 2.083545 1.098399 0.000000 4 H 2.082403 1.096775 1.869223 0.000000 5 O 2.333734 1.458443 2.083545 2.082404 0.000000 6 C 2.260444 2.288851 2.972100 3.014487 1.403443 7 H 3.321119 3.259551 3.870940 3.923010 2.064897 8 C 1.403443 2.288851 2.972099 3.014488 2.260444 9 H 2.064897 3.259551 3.870938 3.923012 3.321119 10 C 3.498836 3.674654 3.053623 4.721652 3.956448 11 C 3.956464 3.674726 3.053742 4.721737 3.498865 12 C 4.513270 4.315323 3.967551 5.363097 3.706498 13 C 3.706397 4.315247 3.967407 5.362994 4.513365 14 H 3.564872 3.664409 2.857535 4.590498 4.292671 15 H 4.292808 3.664571 2.857786 4.590688 3.564868 16 H 5.213684 4.787767 4.480347 5.750620 3.933158 17 H 3.933030 4.787617 4.480100 5.750420 5.213744 18 C 4.380211 4.992009 4.852356 6.055210 4.773786 19 H 4.128199 4.964997 5.057364 5.953442 4.727672 20 H 5.408987 6.065574 5.862100 7.130192 5.878306 21 C 4.773516 4.991960 4.852357 6.055171 4.380306 22 H 5.878061 6.065551 5.862171 7.130174 5.409041 23 H 4.727111 4.964737 5.057183 5.953194 4.128145 6 7 8 9 10 6 C 0.000000 7 H 1.067326 0.000000 8 C 1.345464 2.244993 0.000000 9 H 2.244993 2.899230 1.067326 0.000000 10 C 3.877777 4.457500 3.615279 3.953599 0.000000 11 C 3.615230 3.953524 3.877723 4.457412 1.461859 12 C 3.496953 3.469202 4.006483 4.502632 2.439914 13 C 4.006681 4.502937 3.497045 3.469297 1.341154 14 H 4.457140 5.184927 4.070515 4.447357 1.087716 15 H 4.070431 4.447181 4.457139 5.184912 2.183054 16 H 3.872266 3.617510 4.663387 5.257116 3.443965 17 H 4.663619 5.257477 3.872422 3.617742 2.126844 18 C 3.945132 4.098871 3.672459 3.510686 2.502112 19 H 3.654210 3.791485 3.208199 2.789276 3.220764 20 H 5.041539 5.133084 4.728957 4.446071 3.212920 21 C 3.672397 3.510744 3.944824 4.098393 2.918269 22 H 4.728810 4.445971 5.041201 5.132568 3.693353 23 H 3.207908 2.789196 3.653570 3.790622 3.700876 11 12 13 14 15 11 C 0.000000 12 C 1.341154 0.000000 13 C 2.439913 2.841918 0.000000 14 H 2.183054 3.390071 2.127874 0.000000 15 H 1.087717 2.127875 3.390071 2.450714 0.000000 16 H 2.126844 1.088803 3.930621 4.302070 2.491400 17 H 3.443965 3.930621 1.088804 2.491400 4.302070 18 C 2.918268 2.575712 1.499688 3.500178 4.004101 19 H 3.701018 3.316786 2.130433 4.135815 4.762129 20 H 3.693208 3.313692 2.128894 4.127980 4.754027 21 C 2.502113 1.499688 2.575713 4.004102 3.500178 22 H 3.213008 2.128905 3.313816 4.754198 4.128057 23 H 3.220678 2.130423 3.316662 4.761960 4.135740 16 17 18 19 20 16 H 0.000000 17 H 5.019245 0.000000 18 C 3.542649 2.192123 0.000000 19 H 4.205029 2.503754 1.109949 0.000000 20 H 4.204938 2.508549 1.110938 1.768249 0.000000 21 C 2.192123 3.542649 1.543053 2.177284 2.176147 22 H 2.508483 4.205079 2.176144 2.878525 2.269155 23 H 2.503820 4.204887 2.177287 2.273793 2.878659 21 22 23 21 C 0.000000 22 H 1.110937 0.000000 23 H 1.109950 1.768249 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388980 0.7714537 0.7489835 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94898 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63379 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20493 0.20647 0.21213 0.21676 0.21719 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.396649 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.797008 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867524 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869916 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.396649 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021481 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.814850 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.021476 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.814850 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.163048 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.163040 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127565 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.127557 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859979 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859978 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866068 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866068 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254879 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.866645 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861624 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.254876 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861627 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866644 Mulliken charges: 1 1 O -0.396649 2 C 0.202992 3 H 0.132476 4 H 0.130084 5 O -0.396649 6 C -0.021481 7 H 0.185150 8 C -0.021476 9 H 0.185150 10 C -0.163048 11 C -0.163040 12 C -0.127565 13 C -0.127557 14 H 0.140021 15 H 0.140022 16 H 0.133932 17 H 0.133932 18 C -0.254879 19 H 0.133355 20 H 0.138376 21 C -0.254876 22 H 0.138373 23 H 0.133356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.396649 2 C 0.465552 5 O -0.396649 6 C 0.163670 8 C 0.163674 10 C -0.023027 11 C -0.023018 12 C 0.006367 13 C 0.006375 18 C 0.016853 21 C 0.016853 APT charges: 1 1 O -0.396649 2 C 0.202992 3 H 0.132476 4 H 0.130084 5 O -0.396649 6 C -0.021481 7 H 0.185150 8 C -0.021476 9 H 0.185150 10 C -0.163048 11 C -0.163040 12 C -0.127565 13 C -0.127557 14 H 0.140021 15 H 0.140022 16 H 0.133932 17 H 0.133932 18 C -0.254879 19 H 0.133355 20 H 0.138376 21 C -0.254876 22 H 0.138373 23 H 0.133356 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.396649 2 C 0.465552 5 O -0.396649 6 C 0.163670 8 C 0.163674 10 C -0.023027 11 C -0.023018 12 C 0.006367 13 C 0.006375 18 C 0.016853 21 C 0.016853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8727 Y= 0.0002 Z= -0.8204 Tot= 1.1977 N-N= 3.607381305425D+02 E-N=-6.454891842463D+02 KE=-3.713631077005D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.454 0.002 77.951 24.595 0.002 53.045 This type of calculation cannot be archived. CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 3 minutes 45.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 17:45:30 2017.