Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3332. 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 06-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo-correct-lu l-other is exo\IRC-PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=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=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=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 C -0.99072 -1.35669 0.29099 C -0.60026 -0.70401 1.45247 C -0.60014 0.70394 1.45245 C -0.99052 1.35667 0.29096 H -0.83648 -2.4301 0.18893 H -0.13848 -1.24944 2.27021 H -0.13823 1.24934 2.27013 H -0.83609 2.43004 0.18886 C -2.08113 -0.77122 -0.57425 H -3.05471 -1.13694 -0.18268 H -2.01842 -1.15678 -1.60864 C -2.08119 0.77134 -0.57405 H -3.05465 1.13688 -0.18199 H -2.01892 1.15719 -1.60836 C 2.40407 -0.00003 0.32804 C 0.62248 0.69969 -0.95579 C 0.6225 -0.69967 -0.95582 H 2.23785 -0.00007 1.41324 H 0.29522 1.41437 -1.68653 H 0.29499 -1.41442 -1.68637 H 3.44959 -0.00002 -0.00457 O 1.74924 -1.16427 -0.24393 O 1.74923 1.16424 -0.24385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990719 -1.356686 0.290991 2 6 0 -0.600256 -0.704008 1.452472 3 6 0 -0.600144 0.703940 1.452454 4 6 0 -0.990520 1.356666 0.290960 5 1 0 -0.836481 -2.430099 0.188931 6 1 0 -0.138482 -1.249441 2.270209 7 1 0 -0.138233 1.249343 2.270134 8 1 0 -0.836087 2.430040 0.188858 9 6 0 -2.081125 -0.771216 -0.574252 10 1 0 -3.054713 -1.136941 -0.182681 11 1 0 -2.018416 -1.156782 -1.608643 12 6 0 -2.081192 0.771340 -0.574049 13 1 0 -3.054654 1.136883 -0.181989 14 1 0 -2.018916 1.157185 -1.608359 15 6 0 2.404067 -0.000031 0.328039 16 6 0 0.622483 0.699687 -0.955791 17 6 0 0.622498 -0.699668 -0.955815 18 1 0 2.237848 -0.000068 1.413240 19 1 0 0.295218 1.414369 -1.686525 20 1 0 0.294990 -1.414420 -1.686373 21 1 0 3.449590 -0.000016 -0.004567 22 8 0 1.749241 -1.164269 -0.243932 23 8 0 1.749231 1.164244 -0.243854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388340 0.000000 3 C 2.397441 1.407948 0.000000 4 C 2.713352 2.397456 1.388349 0.000000 5 H 1.089230 2.152145 3.387410 3.791270 0.000000 6 H 2.157571 1.086014 2.167384 3.381596 2.492564 7 H 3.381586 2.167399 1.086014 2.157554 4.284536 8 H 3.791258 3.387417 2.152154 1.089223 4.860139 9 C 1.510101 2.510996 2.911516 2.542812 2.209860 10 H 2.129020 2.980858 3.476696 3.271591 2.594399 11 H 2.169039 3.403911 3.852804 3.313983 2.499916 12 C 2.542817 2.911462 2.510928 1.510103 3.518616 13 H 3.271303 3.476264 2.980514 2.128998 4.216780 14 H 3.314252 3.852963 3.403957 2.169056 4.182943 15 C 3.656017 3.284188 3.284078 3.655848 4.052867 16 C 2.895782 3.043876 2.700829 2.141912 3.637929 17 C 2.142117 2.700924 3.043802 2.895649 2.536426 18 H 3.677431 2.924364 2.924271 3.677309 4.105543 19 H 3.639086 3.891362 3.340595 2.359428 4.424705 20 H 2.359311 3.340434 3.891137 3.638860 2.414248 21 H 4.652338 4.361172 4.361056 4.652150 4.930837 22 O 2.798312 2.934240 3.447831 3.761318 2.911298 23 O 3.761446 3.447895 2.934093 2.798086 4.448877 6 7 8 9 10 6 H 0.000000 7 H 2.498784 0.000000 8 H 4.284537 2.492540 0.000000 9 C 3.477574 3.993497 3.518593 0.000000 10 H 3.812313 4.496277 4.217072 1.111286 0.000000 11 H 4.311407 4.936541 4.182607 1.105694 1.762859 12 C 3.993430 3.477492 2.209887 1.542556 2.177716 13 H 4.495762 3.811964 2.594576 2.177721 2.273824 14 H 4.936717 4.311400 2.499847 2.189059 2.892827 15 C 3.434764 3.434524 4.052557 4.639591 5.599257 16 C 3.845158 3.359673 2.536093 3.101391 4.182424 17 C 3.359847 3.845010 3.637694 2.731353 3.782965 18 H 2.818204 2.817988 4.105315 4.816464 5.643638 19 H 4.789543 3.983750 2.414229 3.414812 4.471327 20 H 3.983674 4.789286 4.424443 2.701194 3.682200 21 H 4.428310 4.428051 4.930478 5.613208 6.605322 22 O 3.145101 3.963409 4.448627 3.864622 4.804422 23 O 3.963565 3.144821 2.910902 4.304276 5.327013 11 12 13 14 15 11 H 0.000000 12 C 2.189059 0.000000 13 H 2.893100 1.111288 0.000000 14 H 2.313967 1.105691 1.762866 0.000000 15 C 4.964591 4.639647 5.599137 4.965034 0.000000 16 C 3.293485 2.731432 3.783021 2.759010 2.304749 17 C 2.758544 3.101540 4.182484 3.294053 2.304726 18 H 5.346545 4.816482 5.643402 5.346900 1.097857 19 H 3.459738 2.701558 3.682699 2.329693 3.241333 20 H 2.329005 3.414828 4.471290 3.460260 3.241382 21 H 5.814659 5.613274 6.605241 5.815137 1.097153 22 O 4.007210 4.304390 5.326964 4.631395 1.453065 23 O 4.630872 3.864653 4.804361 4.007600 1.453069 16 17 18 19 20 16 C 0.000000 17 C 1.399355 0.000000 18 H 2.951503 2.951477 0.000000 19 H 1.073240 2.260576 3.922115 0.000000 20 H 2.260630 1.073241 3.922077 2.828789 0.000000 21 H 3.063812 3.063794 1.865072 3.844415 3.844543 22 O 2.291432 1.411447 2.083343 3.293119 2.063506 23 O 1.411463 2.291415 2.083346 2.063496 3.293203 21 22 23 21 H 0.000000 22 O 2.074601 0.000000 23 O 2.074604 2.328513 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9534399 1.0814124 0.9942504 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1412011544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.615376717025E-02 A.U. after 18 cycles NFock= 17 Conv=0.40D-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=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01789 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096704 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174429 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096615 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867944 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856689 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867944 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264541 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857824 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870737 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264566 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857816 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870733 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786548 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993871 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993863 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873672 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825331 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825322 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871905 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425860 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425893 Mulliken charges: 1 1 C -0.096704 2 C -0.174429 3 C -0.174510 4 C -0.096615 5 H 0.132056 6 H 0.143311 7 H 0.143317 8 H 0.132056 9 C -0.264541 10 H 0.142176 11 H 0.129263 12 C -0.264566 13 H 0.142184 14 H 0.129267 15 C 0.213452 16 C 0.006129 17 C 0.006137 18 H 0.126328 19 H 0.174669 20 H 0.174678 21 H 0.128095 22 O -0.425860 23 O -0.425893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035353 2 C -0.031118 3 C -0.031194 4 C 0.035441 9 C 0.006898 12 C 0.006885 15 C 0.467875 16 C 0.180798 17 C 0.180815 22 O -0.425860 23 O -0.425893 APT charges: 1 1 C -0.096704 2 C -0.174429 3 C -0.174510 4 C -0.096615 5 H 0.132056 6 H 0.143311 7 H 0.143317 8 H 0.132056 9 C -0.264541 10 H 0.142176 11 H 0.129263 12 C -0.264566 13 H 0.142184 14 H 0.129267 15 C 0.213452 16 C 0.006129 17 C 0.006137 18 H 0.126328 19 H 0.174669 20 H 0.174678 21 H 0.128095 22 O -0.425860 23 O -0.425893 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035353 2 C -0.031118 3 C -0.031194 4 C 0.035441 9 C 0.006898 12 C 0.006885 15 C 0.467875 16 C 0.180798 17 C 0.180815 22 O -0.425860 23 O -0.425893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1534 Y= -0.0001 Z= -0.8205 Tot= 1.4155 N-N= 3.821412011544D+02 E-N=-6.880750309296D+02 KE=-3.752890076003D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.133 0.001 83.073 -0.858 0.003 68.589 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001558 -0.000010656 0.000002594 2 6 -0.000011276 0.000009620 0.000006316 3 6 -0.000004412 -0.000003863 0.000013345 4 6 0.000004605 0.000005141 -0.000002846 5 1 0.000001057 0.000002284 -0.000000963 6 1 0.000001817 -0.000002128 -0.000002696 7 1 0.000001353 -0.000000764 -0.000000561 8 1 -0.000003430 0.000002870 0.000000972 9 6 0.000005003 0.000000230 0.000003082 10 1 0.000000294 -0.000000306 0.000001279 11 1 -0.000000207 -0.000000680 0.000000098 12 6 0.000010210 0.000001185 -0.000003202 13 1 -0.000000011 0.000000175 0.000000175 14 1 0.000001703 0.000000093 0.000000493 15 6 -0.000004172 0.000003854 0.000000517 16 6 -0.000004587 -0.000003179 -0.000007477 17 6 -0.000004969 -0.000007596 -0.000009555 18 1 0.000000028 0.000000162 -0.000000004 19 1 -0.000002094 -0.000000782 0.000000996 20 1 0.000007877 0.000005115 -0.000002437 21 1 -0.000000605 -0.000000155 -0.000000557 22 8 -0.000004080 0.000000162 0.000000061 23 8 0.000004338 -0.000000780 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013345 RMS 0.000004312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016165 -1.352762 0.274175 2 6 0 -0.636721 -0.698383 1.451473 3 6 0 -0.636610 0.698316 1.451456 4 6 0 -1.015963 1.352741 0.274140 5 1 0 -0.872792 -2.429029 0.184791 6 1 0 -0.186992 -1.251997 2.270459 7 1 0 -0.186748 1.251902 2.270386 8 1 0 -0.872404 2.428974 0.184723 9 6 0 -2.119694 -0.771326 -0.578349 10 1 0 -3.090991 -1.137798 -0.183614 11 1 0 -2.060097 -1.156377 -1.613432 12 6 0 -2.119760 0.771451 -0.578145 13 1 0 -3.090929 1.137741 -0.182920 14 1 0 -2.060596 1.156781 -1.613146 15 6 0 2.365364 -0.000030 0.323476 16 6 0 0.571901 0.706720 -0.948427 17 6 0 0.571920 -0.706700 -0.948453 18 1 0 2.199835 -0.000068 1.408807 19 1 0 0.272028 1.407581 -1.706399 20 1 0 0.271796 -1.407638 -1.706252 21 1 0 3.410900 -0.000015 -0.009285 22 8 0 1.711322 -1.163859 -0.248708 23 8 0 1.711313 1.163835 -0.248629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399365 0.000000 3 C 2.395198 1.396699 0.000000 4 C 2.705503 2.395214 1.399376 0.000000 5 H 1.089447 2.157626 3.382382 3.785534 0.000000 6 H 2.163985 1.086039 2.162554 3.384840 2.491131 7 H 3.384829 2.162569 1.086039 2.163970 4.285979 8 H 3.785525 3.382390 2.157635 1.089441 4.858003 9 C 1.510841 2.514897 2.911957 2.540988 2.210232 10 H 2.135576 2.981617 3.474011 3.273845 2.592954 11 H 2.165970 3.410192 3.854833 3.308900 2.502588 12 C 2.540995 2.911901 2.514828 1.510845 3.518533 13 H 3.273559 3.473576 2.981268 2.135559 4.216301 14 H 3.309173 3.854990 3.410237 2.165989 4.183479 15 C 3.642396 3.282161 3.282052 3.642224 4.050298 16 C 2.873704 3.032260 2.687007 2.105547 3.633765 17 C 2.105761 2.687104 3.032190 2.873570 2.517509 18 H 3.668763 2.921559 2.921468 3.668640 4.103547 19 H 3.633402 3.902956 3.361656 2.363148 4.427955 20 H 2.363038 3.361499 3.902737 3.633176 2.435029 21 H 4.637799 4.359445 4.359331 4.637607 4.928264 22 O 2.783573 2.936084 3.445437 3.747630 2.909677 23 O 3.747761 3.445499 2.935938 2.783345 4.446810 6 7 8 9 10 6 H 0.000000 7 H 2.503899 0.000000 8 H 4.285981 2.491107 0.000000 9 C 3.475929 3.993122 3.518513 0.000000 10 H 3.803778 4.490814 4.216594 1.110647 0.000000 11 H 4.313036 4.938957 4.183147 1.105990 1.762802 12 C 3.993054 3.475845 2.210259 1.542778 2.178114 13 H 4.490297 3.803421 2.593125 2.178118 2.275539 14 H 4.939129 4.313025 2.502521 2.189041 2.893160 15 C 3.445676 3.445441 4.049995 4.639388 5.596737 16 C 3.843659 3.351645 2.517182 3.092938 4.171806 17 C 3.351819 3.843517 3.633540 2.717708 3.766663 18 H 2.829613 2.829404 4.103326 4.816840 5.641194 19 H 4.806189 4.006187 2.435019 3.426437 4.484165 20 H 4.006113 4.805941 4.427705 2.719611 3.701295 21 H 4.439540 4.439287 4.927913 5.613040 6.602994 22 O 3.155561 3.972959 4.446566 3.865155 4.802825 23 O 3.973110 3.155285 2.909290 4.304669 5.325773 11 12 13 14 15 11 H 0.000000 12 C 2.189041 0.000000 13 H 2.893433 1.110649 0.000000 14 H 2.313158 1.105987 1.762809 0.000000 15 C 4.967238 4.639443 5.596614 4.967679 0.000000 16 C 3.292534 2.717782 3.766710 2.752172 2.309489 17 C 2.751713 3.093089 4.171866 3.293102 2.309464 18 H 5.349580 4.816858 5.640956 5.349932 1.097881 19 H 3.467179 2.719976 3.701795 2.347921 3.237872 20 H 2.347227 3.426455 4.484129 3.467704 3.237928 21 H 5.817411 5.613106 6.602910 5.817888 1.097213 22 O 4.010752 4.304781 5.325721 4.634051 1.452467 23 O 4.633530 3.865186 4.802762 4.011141 1.452470 16 17 18 19 20 16 C 0.000000 17 C 1.413420 0.000000 18 H 2.950639 2.950611 0.000000 19 H 1.075012 2.265966 3.924592 0.000000 20 H 2.266026 1.075011 3.924561 2.815219 0.000000 21 H 3.072682 3.072661 1.864850 3.835888 3.836022 22 O 2.299337 1.413108 2.083364 3.287664 2.063031 23 O 1.413127 2.299319 2.083367 2.063019 3.287756 21 22 23 21 H 0.000000 22 O 2.073745 0.000000 23 O 2.073747 2.327693 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9575739 1.0844012 0.9967545 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2999748144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.071447 0.000001 -0.007985 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) = -0.736708951189E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.76D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010138635 0.002741145 -0.011298605 2 6 0.001357824 0.005104816 0.003345596 3 6 0.001363776 -0.005098960 0.003352611 4 6 0.010143546 -0.002747865 -0.011306901 5 1 0.000013340 0.000077760 0.000064087 6 1 -0.000797068 -0.000162732 0.000277960 7 1 -0.000797839 0.000160040 0.000280215 8 1 0.000008391 -0.000072429 0.000066376 9 6 -0.000686725 -0.000109221 0.000141379 10 1 0.000088464 -0.000050374 0.000178673 11 1 -0.000226235 0.000029075 -0.000024441 12 6 -0.000680634 0.000110953 0.000135419 13 1 0.000088400 0.000050294 0.000177659 14 1 -0.000224251 -0.000029605 -0.000023933 15 6 -0.000663736 0.000004022 -0.000319666 16 6 -0.010707884 0.007290995 0.009111140 17 6 -0.010705634 -0.007301260 0.009107858 18 1 -0.000007816 0.000000108 -0.000017532 19 1 0.001151773 -0.000729655 -0.000907401 20 1 0.001161637 0.000733550 -0.000911401 21 1 -0.000063625 -0.000000134 -0.000045889 22 8 0.000018438 0.000484701 -0.000692231 23 8 0.000027226 -0.000485222 -0.000690972 ------------------------------------------------------------------- Cartesian Forces: Max 0.011306901 RMS 0.003930950 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 = 0.000015324 at pt 45 Maximum DWI gradient std dev = 0.025477312 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004214 -1.349465 0.261094 2 6 0 -0.635190 -0.692511 1.455251 3 6 0 -0.635074 0.692449 1.455239 4 6 0 -1.004008 1.349441 0.261056 5 1 0 -0.872930 -2.428541 0.185873 6 1 0 -0.198055 -1.254720 2.274981 7 1 0 -0.197819 1.254609 2.274936 8 1 0 -0.872604 2.428507 0.185838 9 6 0 -2.120554 -0.771456 -0.578161 10 1 0 -3.089958 -1.138525 -0.181258 11 1 0 -2.063247 -1.155872 -1.613955 12 6 0 -2.120612 0.771582 -0.577964 13 1 0 -3.089890 1.138474 -0.180586 14 1 0 -2.063716 1.156269 -1.613675 15 6 0 2.364556 -0.000027 0.323095 16 6 0 0.559446 0.714878 -0.937592 17 6 0 0.559470 -0.714866 -0.937624 18 1 0 2.199728 -0.000067 1.408566 19 1 0 0.287457 1.399828 -1.721964 20 1 0 0.287323 -1.399862 -1.721892 21 1 0 3.410073 -0.000017 -0.009920 22 8 0 1.711384 -1.163444 -0.249308 23 8 0 1.711380 1.163420 -0.249231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412012 0.000000 3 C 2.394088 1.384960 0.000000 4 C 2.698906 2.394096 1.412028 0.000000 5 H 1.089632 2.163710 3.377639 3.781002 0.000000 6 H 2.171315 1.085875 2.157413 3.389264 2.489514 7 H 3.389252 2.157418 1.085872 2.171323 4.287837 8 H 3.781013 3.377652 2.163723 1.089637 4.857048 9 C 1.511508 2.519385 2.912797 2.539521 2.210484 10 H 2.142545 2.983786 3.472326 3.276707 2.591166 11 H 2.162137 3.416734 3.856931 3.303671 2.505178 12 C 2.539528 2.912732 2.519326 1.511516 3.518656 13 H 3.276426 3.471890 2.983452 2.142536 4.215780 14 H 3.303938 3.857069 3.416779 2.162155 4.184161 15 C 3.629523 3.280212 3.280100 3.629344 4.049423 16 C 2.853663 3.022185 2.674514 2.069738 3.632487 17 C 2.069963 2.674614 3.022129 2.853535 2.500139 18 H 3.660985 2.918634 2.918537 3.660857 4.102889 19 H 3.627608 3.914569 3.383203 2.367021 4.432013 20 H 2.367033 3.383137 3.914428 3.627435 2.458442 21 H 4.623894 4.357801 4.357685 4.623697 4.927493 22 O 2.769402 2.938318 3.443209 3.734758 2.910074 23 O 3.734899 3.443274 2.938176 2.769175 4.446364 6 7 8 9 10 6 H 0.000000 7 H 2.509329 0.000000 8 H 4.287855 2.489519 0.000000 9 C 3.474185 3.992745 3.518642 0.000000 10 H 3.796013 4.486029 4.216058 1.109962 0.000000 11 H 4.314224 4.941023 4.183857 1.106313 1.762685 12 C 3.992671 3.474117 2.210502 1.543038 2.178421 13 H 4.485521 3.795676 2.591295 2.178420 2.277000 14 H 4.941174 4.314225 2.505112 2.188983 2.893280 15 C 3.457035 3.456813 4.049176 4.639351 5.594844 16 C 3.843664 3.344413 2.499878 3.085577 4.162367 17 C 3.344565 3.843547 3.632327 2.704615 3.750987 18 H 2.841513 2.841309 4.102714 4.817361 5.639540 19 H 4.822646 4.028869 2.458380 3.438209 4.497104 20 H 4.028853 4.822469 4.431848 2.738775 3.721274 21 H 4.451252 4.451015 4.927208 5.613008 6.601210 22 O 3.166437 3.982944 4.446174 3.865948 4.801890 23 O 3.983089 3.166192 2.909760 4.305306 5.325075 11 12 13 14 15 11 H 0.000000 12 C 2.188983 0.000000 13 H 2.893539 1.109964 0.000000 14 H 2.312141 1.106308 1.762695 0.000000 15 C 4.969263 4.639399 5.594718 4.969677 0.000000 16 C 3.291761 2.704673 3.751020 2.744612 2.314918 17 C 2.744185 3.085728 4.162428 3.292308 2.314896 18 H 5.352053 4.817373 5.639304 5.352384 1.097914 19 H 3.474057 2.739019 3.721643 2.366234 3.233604 20 H 2.365662 3.438297 4.497148 3.474608 3.233637 21 H 5.819464 5.613067 6.601122 5.819914 1.097272 22 O 4.013746 4.305408 5.325015 4.636157 1.451833 23 O 4.635665 3.865975 4.801826 4.014114 1.451828 16 17 18 19 20 16 C 0.000000 17 C 1.429744 0.000000 18 H 2.950615 2.950592 0.000000 19 H 1.076277 2.271807 3.926411 0.000000 20 H 2.271850 1.076271 3.926384 2.799689 0.000000 21 H 3.081838 3.081815 1.864682 3.826407 3.826485 22 O 2.308418 1.414888 2.083380 3.281257 2.062122 23 O 1.414914 2.308406 2.083381 2.062131 3.281323 21 22 23 21 H 0.000000 22 O 2.072780 0.000000 23 O 2.072779 2.326864 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9605599 1.0870236 0.9989489 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4149847695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= 0.000037 0.000000 -0.000188 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) = -0.112006815584E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021199815 0.005903836 -0.022588348 2 6 0.002601912 0.008977529 0.006245902 3 6 0.002603054 -0.008975493 0.006248424 4 6 0.021202888 -0.005905782 -0.022590744 5 1 -0.000000404 0.000134891 0.000148513 6 1 -0.001689562 -0.000392327 0.000633968 7 1 -0.001690157 0.000392335 0.000634981 8 1 -0.000003025 -0.000134597 0.000150203 9 6 -0.001426955 -0.000198849 0.000267001 10 1 0.000189369 -0.000129452 0.000380661 11 1 -0.000491255 0.000086547 -0.000078674 12 6 -0.001420644 0.000198864 0.000263518 13 1 0.000190027 0.000129988 0.000379611 14 1 -0.000489755 -0.000086901 -0.000078913 15 6 -0.001491940 0.000001414 -0.000689141 16 6 -0.021903741 0.014008897 0.018813331 17 6 -0.021898461 -0.014012618 0.018806517 18 1 -0.000018601 0.000000059 -0.000032435 19 1 0.002283743 -0.001352710 -0.001988937 20 1 0.002287226 0.001354276 -0.001991019 21 1 -0.000130916 0.000000008 -0.000097274 22 8 0.000047224 0.000992883 -0.001417391 23 8 0.000050159 -0.000992799 -0.001419754 ------------------------------------------------------------------- Cartesian Forces: Max 0.022590744 RMS 0.007934923 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 = 0.000013086 at pt 13 Maximum DWI gradient std dev = 0.010874368 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991901 -1.346058 0.248075 2 6 0 -0.633712 -0.687485 1.458797 3 6 0 -0.633596 0.687424 1.458787 4 6 0 -0.991694 1.346032 0.248036 5 1 0 -0.872963 -2.427842 0.186833 6 1 0 -0.209790 -1.257656 2.279605 7 1 0 -0.209557 1.257545 2.279565 8 1 0 -0.872651 2.427812 0.186808 9 6 0 -2.121351 -0.771560 -0.578003 10 1 0 -3.088578 -1.139494 -0.178542 11 1 0 -2.066680 -1.155243 -1.614527 12 6 0 -2.121405 0.771686 -0.577808 13 1 0 -3.088505 1.139446 -0.177876 14 1 0 -2.067140 1.155638 -1.614248 15 6 0 2.363659 -0.000026 0.322696 16 6 0 0.546817 0.722840 -0.926668 17 6 0 0.546843 -0.722828 -0.926703 18 1 0 2.199592 -0.000066 1.408339 19 1 0 0.302640 1.391217 -1.736310 20 1 0 0.302522 -1.391247 -1.736255 21 1 0 3.409151 -0.000016 -0.010612 22 8 0 1.711390 -1.163005 -0.249918 23 8 0 1.711387 1.162981 -0.249842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424031 0.000000 3 C 2.393586 1.374910 0.000000 4 C 2.692090 2.393593 1.424050 0.000000 5 H 1.090025 2.168865 3.373433 3.776238 0.000000 6 H 2.178675 1.085601 2.153298 3.393794 2.487735 7 H 3.393783 2.153302 1.085598 2.178687 4.289722 8 H 3.776250 3.373444 2.168877 1.090031 4.855654 9 C 1.512650 2.523627 2.913857 2.538240 2.210592 10 H 2.149586 2.985223 3.470650 3.279745 2.588878 11 H 2.158899 3.423086 3.859328 3.298654 2.507861 12 C 2.538247 2.913790 2.523568 1.512660 3.518560 13 H 3.279467 3.470214 2.984890 2.149580 4.215113 14 H 3.298919 3.859460 3.423130 2.158920 4.184649 15 C 3.616235 3.278348 3.278235 3.616053 4.048268 16 C 2.833374 3.012160 2.661771 2.033547 3.630765 17 C 2.033778 2.661873 3.012110 2.833248 2.482516 18 H 3.652880 2.915940 2.915843 3.652751 4.102044 19 H 3.620262 3.925108 3.403014 2.369593 4.434607 20 H 2.369629 3.402966 3.924982 3.620097 2.480839 21 H 4.609556 4.356205 4.356089 4.609359 4.926442 22 O 2.754867 2.940295 3.441325 3.721544 2.910232 23 O 3.721688 3.441390 2.940155 2.754640 4.445623 6 7 8 9 10 6 H 0.000000 7 H 2.515201 0.000000 8 H 4.289739 2.487740 0.000000 9 C 3.472215 3.992232 3.518546 0.000000 10 H 3.787330 4.480719 4.215386 1.109266 0.000000 11 H 4.315413 4.943117 4.184351 1.106609 1.762548 12 C 3.992156 3.472147 2.210606 1.543246 2.178862 13 H 4.480213 3.786992 2.588994 2.178860 2.278939 14 H 4.943261 4.315412 2.507795 2.188798 2.893478 15 C 3.468972 3.468755 4.048033 4.639163 5.592541 16 C 3.843826 3.337355 2.482267 3.077973 4.152598 17 C 3.337505 3.843718 3.630620 2.691324 3.734921 18 H 2.854077 2.853878 4.101879 4.817811 5.637484 19 H 4.838046 4.050613 2.480770 3.448914 4.509046 20 H 4.050610 4.837885 4.434457 2.756940 3.740241 21 H 4.463573 4.463342 4.926171 5.612813 6.599022 22 O 3.177794 3.993417 4.445443 3.866623 4.800556 23 O 3.993558 3.177557 2.909934 4.305812 5.324109 11 12 13 14 15 11 H 0.000000 12 C 2.188798 0.000000 13 H 2.893733 1.109268 0.000000 14 H 2.310881 1.106604 1.762559 0.000000 15 C 4.971445 4.639208 5.592411 4.971851 0.000000 16 C 3.291004 2.691375 3.734945 2.737308 2.320422 17 C 2.736894 3.078124 4.152657 3.291545 2.320401 18 H 5.354739 4.817821 5.637245 5.355062 1.097970 19 H 3.480369 2.757161 3.740584 2.384587 3.228446 20 H 2.384037 3.449014 4.509103 3.480921 3.228476 21 H 5.821668 5.612868 6.598931 5.822109 1.097337 22 O 4.016968 4.305910 5.324046 4.638405 1.451158 23 O 4.637922 3.866649 4.800490 4.017329 1.451152 16 17 18 19 20 16 C 0.000000 17 C 1.445668 0.000000 18 H 2.950680 2.950658 0.000000 19 H 1.077902 2.276903 3.927202 0.000000 20 H 2.276944 1.077892 3.927178 2.782464 0.000000 21 H 3.091058 3.091033 1.864526 3.816278 3.816348 22 O 2.317462 1.417026 2.083406 3.273835 2.060632 23 O 1.417054 2.317451 2.083407 2.060643 3.273897 21 22 23 21 H 0.000000 22 O 2.071763 0.000000 23 O 2.071761 2.325985 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635820 1.0897430 1.0011718 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5412829333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.173246401306E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.68D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030324245 0.008571766 -0.030988580 2 6 0.003401053 0.010451928 0.007914323 3 6 0.003401358 -0.010450417 0.007916007 4 6 0.030326348 -0.008574332 -0.030991158 5 1 0.000033092 0.000206748 0.000163156 6 1 -0.002460541 -0.000604408 0.000906947 7 1 -0.002461182 0.000604745 0.000907738 8 1 0.000030717 -0.000206238 0.000164830 9 6 -0.001773550 -0.000214888 0.000295124 10 1 0.000340054 -0.000226874 0.000613444 11 1 -0.000748246 0.000140637 -0.000124772 12 6 -0.001766494 0.000214979 0.000292248 13 1 0.000340943 0.000227482 0.000612448 14 1 -0.000746694 -0.000140921 -0.000124856 15 6 -0.002326376 0.000001042 -0.001007556 16 6 -0.030729535 0.018562123 0.026388675 17 6 -0.030723914 -0.018564196 0.026382759 18 1 -0.000031008 0.000000046 -0.000045064 19 1 0.003036162 -0.001939332 -0.002580232 20 1 0.003038555 0.001939835 -0.002583024 21 1 -0.000198896 0.000000041 -0.000147414 22 8 -0.000154086 0.001449858 -0.001981353 23 8 -0.000152005 -0.001449622 -0.001983689 ------------------------------------------------------------------- Cartesian Forces: Max 0.030991158 RMS 0.010984228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017663 at pt 28 Maximum DWI gradient std dev = 0.006644823 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77352 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979075 -1.342408 0.235209 2 6 0 -0.632341 -0.683433 1.461939 3 6 0 -0.632224 0.683372 1.461929 4 6 0 -0.978867 1.342382 0.235169 5 1 0 -0.872608 -2.426826 0.187429 6 1 0 -0.222238 -1.260841 2.284233 7 1 0 -0.222008 1.260732 2.284196 8 1 0 -0.872306 2.426798 0.187411 9 6 0 -2.122020 -0.771633 -0.577898 10 1 0 -3.086649 -1.140745 -0.175210 11 1 0 -2.070576 -1.154524 -1.615159 12 6 0 -2.122072 0.771759 -0.577704 13 1 0 -3.086572 1.140700 -0.174549 14 1 0 -2.071030 1.154918 -1.614880 15 6 0 2.362631 -0.000026 0.322265 16 6 0 0.533948 0.730356 -0.915559 17 6 0 0.533976 -0.730346 -0.915595 18 1 0 2.199420 -0.000066 1.408109 19 1 0 0.317111 1.381802 -1.749024 20 1 0 0.317004 -1.381829 -1.748982 21 1 0 3.408104 -0.000016 -0.011377 22 8 0 1.711291 -1.162536 -0.250539 23 8 0 1.711288 1.162512 -0.250464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435040 0.000000 3 C 2.393519 1.366805 0.000000 4 C 2.684790 2.393527 1.435059 0.000000 5 H 1.090679 2.172907 3.369788 3.771008 0.000000 6 H 2.185853 1.085242 2.150404 3.398223 2.485777 7 H 3.398211 2.150408 1.085239 2.185867 4.291596 8 H 3.771021 3.369799 2.172918 1.090686 4.853625 9 C 1.514348 2.527422 2.915035 2.537112 2.210525 10 H 2.156613 2.985469 3.468694 3.282845 2.586019 11 H 2.156510 3.429137 3.862019 3.293946 2.510618 12 C 2.537118 2.914966 2.527363 1.514361 3.518172 13 H 3.282571 3.468257 2.985136 2.156610 4.214251 14 H 3.294212 3.862147 3.429180 2.156535 4.184904 15 C 3.602301 3.276547 3.276435 3.602119 4.046518 16 C 2.812447 3.001920 2.648512 1.996838 3.628055 17 C 1.997072 2.648616 3.001874 2.812322 2.464384 18 H 3.644229 2.913547 2.913450 3.644100 4.100802 19 H 3.610900 3.934074 3.420418 2.370261 4.435192 20 H 2.370314 3.420384 3.933960 3.610742 2.501375 21 H 4.594580 4.354642 4.354526 4.594381 4.924776 22 O 2.739777 2.941892 3.439765 3.707759 2.909773 23 O 3.707905 3.439830 2.941753 2.739549 4.444279 6 7 8 9 10 6 H 0.000000 7 H 2.521573 0.000000 8 H 4.291612 2.485781 0.000000 9 C 3.469912 3.991508 3.518159 0.000000 10 H 3.777318 4.474589 4.214520 1.108562 0.000000 11 H 4.316585 4.945264 4.184612 1.106870 1.762398 12 C 3.991430 3.469843 2.210536 1.543392 2.179468 13 H 4.474083 3.776979 2.586124 2.179465 2.281445 14 H 4.945402 4.316581 2.510552 2.188500 2.893821 15 C 3.481454 3.481242 4.046293 4.638725 5.589578 16 C 3.843872 3.330345 2.464145 3.069878 4.142205 17 C 3.330493 3.843770 3.627921 2.677697 3.718270 18 H 2.867329 2.867133 4.100643 4.818131 5.634765 19 H 4.851970 4.070893 2.501302 3.458060 4.519482 20 H 4.070901 4.851823 4.435056 2.773556 3.757623 21 H 4.476481 4.476254 4.924516 5.612362 6.596205 22 O 3.189556 4.004342 4.444108 3.867072 4.798581 23 O 4.004479 3.189323 2.909487 4.306087 5.322674 11 12 13 14 15 11 H 0.000000 12 C 2.188499 0.000000 13 H 2.894073 1.108564 0.000000 14 H 2.309442 1.106865 1.762408 0.000000 15 C 4.973912 4.638767 5.589446 4.974312 0.000000 16 C 3.290252 2.677742 3.718286 2.730424 2.325886 17 C 2.730020 3.070029 4.142262 3.290786 2.325864 18 H 5.357778 4.818138 5.634525 5.358096 1.098042 19 H 3.485960 2.773762 3.757947 2.402642 3.222396 20 H 2.402106 3.458167 4.519549 3.486513 3.222427 21 H 5.824169 5.612415 6.596111 5.824603 1.097420 22 O 4.020544 4.306182 5.322609 4.640902 1.450441 23 O 4.640425 3.867095 4.798511 4.020898 1.450434 16 17 18 19 20 16 C 0.000000 17 C 1.460702 0.000000 18 H 2.950719 2.950697 0.000000 19 H 1.079844 2.280964 3.926847 0.000000 20 H 2.281005 1.079833 3.926828 2.763631 0.000000 21 H 3.100284 3.100258 1.864365 3.805663 3.805730 22 O 2.326248 1.419563 2.083439 3.265402 2.058509 23 O 1.419591 2.326236 2.083440 2.058519 3.265464 21 22 23 21 H 0.000000 22 O 2.070706 0.000000 23 O 2.070704 2.325048 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668910 1.0926597 1.0034990 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6908969142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000005 0.000000 -0.000113 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250412773576E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037036445 0.010706897 -0.036074655 2 6 0.003719873 0.009910245 0.008217528 3 6 0.003719928 -0.009908901 0.008218543 4 6 0.037036674 -0.010709460 -0.036076536 5 1 0.000141491 0.000308855 0.000090560 6 1 -0.003053353 -0.000770219 0.001065715 7 1 -0.003053962 0.000770738 0.001066363 8 1 0.000139224 -0.000308381 0.000092213 9 6 -0.001667975 -0.000167325 0.000206585 10 1 0.000536886 -0.000330934 0.000875718 11 1 -0.000990439 0.000179328 -0.000155964 12 6 -0.001660229 0.000167491 0.000204091 13 1 0.000537949 0.000331563 0.000874726 14 1 -0.000988795 -0.000179530 -0.000155896 15 6 -0.003115648 0.000000796 -0.001269404 16 6 -0.036733976 0.020583178 0.031570375 17 6 -0.036729656 -0.020585274 0.031565521 18 1 -0.000045496 0.000000048 -0.000055251 19 1 0.003345610 -0.002415287 -0.002669006 20 1 0.003347747 0.002415735 -0.002671726 21 1 -0.000264262 0.000000057 -0.000190474 22 8 -0.000629820 0.001819269 -0.002363425 23 8 -0.000628216 -0.001818891 -0.002365601 ------------------------------------------------------------------- Cartesian Forces: Max 0.037036674 RMS 0.012957299 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 = 0.000015455 at pt 45 Maximum DWI gradient std dev = 0.004611790 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03134 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965762 -1.338515 0.222526 2 6 0 -0.631080 -0.680254 1.464644 3 6 0 -0.630963 0.680194 1.464634 4 6 0 -0.965554 1.338489 0.222486 5 1 0 -0.871726 -2.425458 0.187531 6 1 0 -0.235363 -1.264242 2.288771 7 1 0 -0.235135 1.264135 2.288737 8 1 0 -0.871433 2.425432 0.187520 9 6 0 -2.122516 -0.771676 -0.577850 10 1 0 -3.084083 -1.142269 -0.171156 11 1 0 -2.074981 -1.153767 -1.615821 12 6 0 -2.122565 0.771801 -0.577657 13 1 0 -3.084002 1.142226 -0.170498 14 1 0 -2.075428 1.154160 -1.615542 15 6 0 2.361460 -0.000026 0.321802 16 6 0 0.520888 0.737368 -0.904277 17 6 0 0.520917 -0.737359 -0.904315 18 1 0 2.199204 -0.000066 1.407870 19 1 0 0.330495 1.371721 -1.759859 20 1 0 0.330396 -1.371747 -1.759828 21 1 0 3.406918 -0.000016 -0.012215 22 8 0 1.711052 -1.162037 -0.251168 23 8 0 1.711050 1.162013 -0.251093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445053 0.000000 3 C 2.393765 1.360448 0.000000 4 C 2.677004 2.393774 1.445073 0.000000 5 H 1.091564 2.175928 3.366606 3.765278 0.000000 6 H 2.192799 1.084812 2.148611 3.402487 2.483665 7 H 3.402474 2.148616 1.084809 2.192814 4.293414 8 H 3.765292 3.366616 2.175937 1.091571 4.850890 9 C 1.516572 2.530716 2.916230 2.536117 2.210267 10 H 2.163512 2.984380 3.466263 3.285921 2.582587 11 H 2.154999 3.434870 3.864946 3.289611 2.513384 12 C 2.536123 2.916160 2.530656 1.516587 3.517467 13 H 3.285649 3.465826 2.984046 2.163510 4.213160 14 H 3.289876 3.865070 3.434910 2.155027 4.184930 15 C 3.587731 3.274767 3.274655 3.587549 4.044038 16 C 2.790897 2.991399 2.634724 1.959706 3.624208 17 C 1.959942 2.634829 2.991355 2.790773 2.445661 18 H 3.635037 2.911423 2.911326 3.634908 4.099069 19 H 3.599377 3.941148 3.435108 2.368657 4.433535 20 H 2.368724 3.435086 3.941044 3.599226 2.519446 21 H 4.578975 4.353075 4.352959 4.578776 4.922343 22 O 2.724126 2.943078 3.438434 3.693399 2.908510 23 O 3.693546 3.438499 2.942940 2.723900 4.442192 6 7 8 9 10 6 H 0.000000 7 H 2.528376 0.000000 8 H 4.293429 2.483667 0.000000 9 C 3.467201 3.990495 3.517456 0.000000 10 H 3.765809 4.467478 4.213426 1.107859 0.000000 11 H 4.317666 4.947409 4.184642 1.107085 1.762236 12 C 3.990414 3.467131 2.210276 1.543477 2.180235 13 H 4.466971 3.765467 2.582683 2.180232 2.284495 14 H 4.947541 4.317657 2.513318 2.188119 2.894343 15 C 3.494382 3.494173 4.043820 4.637980 5.585846 16 C 3.843684 3.323310 2.445432 3.061266 4.131140 17 C 3.323456 3.843588 3.624084 2.663737 3.701014 18 H 2.881188 2.880996 4.098916 4.818270 5.631259 19 H 4.864144 4.089332 2.519369 3.465337 4.528076 20 H 4.089351 4.864008 4.433410 2.788177 3.772957 21 H 4.489879 4.489655 4.922091 5.611599 6.592655 22 O 3.201604 4.015603 4.442028 3.867215 4.795844 23 O 4.015737 3.201375 2.908235 4.306060 5.320659 11 12 13 14 15 11 H 0.000000 12 C 2.188118 0.000000 13 H 2.894592 1.107860 0.000000 14 H 2.307927 1.107080 1.762247 0.000000 15 C 4.976697 4.638019 5.585710 4.977090 0.000000 16 C 3.289563 2.663777 3.701023 2.724054 2.331250 17 C 2.723661 3.061415 4.131194 3.290091 2.331227 18 H 5.361194 4.818276 5.631016 5.361505 1.098122 19 H 3.490724 2.788370 3.773264 2.420047 3.215559 20 H 2.419523 3.465450 4.528150 3.491277 3.215591 21 H 5.826999 5.611649 6.592557 5.827427 1.097519 22 O 4.024475 4.306152 5.320590 4.643676 1.449688 23 O 4.643205 3.867236 4.795770 4.024823 1.449681 16 17 18 19 20 16 C 0.000000 17 C 1.474727 0.000000 18 H 2.950691 2.950669 0.000000 19 H 1.081977 2.283951 3.925351 0.000000 20 H 2.283993 1.081966 3.925336 2.743469 0.000000 21 H 3.109450 3.109424 1.864192 3.794773 3.794837 22 O 2.334691 1.422454 2.083477 3.256074 2.055784 23 O 1.422483 2.334679 2.083478 2.055793 3.256137 21 22 23 21 H 0.000000 22 O 2.069626 0.000000 23 O 2.069624 2.324050 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705701 1.0958050 1.0059576 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8685544463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.337337479090E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041697133 0.012339402 -0.038685534 2 6 0.003714680 0.008409879 0.007616553 3 6 0.003714710 -0.008408586 0.007617025 4 6 0.041694718 -0.012341481 -0.038685918 5 1 0.000304488 0.000422711 -0.000042914 6 1 -0.003490921 -0.000889859 0.001128260 7 1 -0.003491447 0.000890501 0.001128803 8 1 0.000302305 -0.000422302 -0.000041301 9 6 -0.001216569 -0.000088087 0.000057624 10 1 0.000757913 -0.000427305 0.001149125 11 1 -0.001209711 0.000197539 -0.000170973 12 6 -0.001208279 0.000088291 0.000055409 13 1 0.000759108 0.000427923 0.001148084 14 1 -0.001207947 -0.000197668 -0.000170762 15 6 -0.003840010 0.000000547 -0.001478053 16 6 -0.040437594 0.020811070 0.034862469 17 6 -0.040435582 -0.020813706 0.034859225 18 1 -0.000062006 0.000000056 -0.000063569 19 1 0.003307585 -0.002754436 -0.002429326 20 1 0.003309643 0.002754968 -0.002431924 21 1 -0.000324908 0.000000058 -0.000226315 22 8 -0.001319209 0.002105651 -0.002596915 23 8 -0.001318101 -0.002105167 -0.002599073 ------------------------------------------------------------------- Cartesian Forces: Max 0.041697133 RMS 0.014120630 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 = 0.000011430 at pt 45 Maximum DWI gradient std dev = 0.003375207 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28916 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952008 -1.334403 0.210041 2 6 0 -0.629927 -0.677807 1.466909 3 6 0 -0.629811 0.677747 1.466899 4 6 0 -0.951802 1.334375 0.210001 5 1 0 -0.870214 -2.423733 0.187059 6 1 0 -0.249143 -1.267819 2.293137 7 1 0 -0.248917 1.267715 2.293105 8 1 0 -0.869930 2.423708 0.187053 9 6 0 -2.122799 -0.771689 -0.577855 10 1 0 -3.080816 -1.144041 -0.166305 11 1 0 -2.079910 -1.153024 -1.616477 12 6 0 -2.122845 0.771814 -0.577662 13 1 0 -3.080730 1.144000 -0.165652 14 1 0 -2.080350 1.153417 -1.616196 15 6 0 2.360138 -0.000026 0.321306 16 6 0 0.507698 0.743856 -0.892843 17 6 0 0.507728 -0.743847 -0.892882 18 1 0 2.198935 -0.000066 1.407617 19 1 0 0.342497 1.361146 -1.768725 20 1 0 0.342405 -1.361169 -1.768703 21 1 0 3.405582 -0.000016 -0.013128 22 8 0 1.710645 -1.161508 -0.251802 23 8 0 1.710643 1.161484 -0.251728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454156 0.000000 3 C 2.394212 1.355554 0.000000 4 C 2.668778 2.394222 1.454177 0.000000 5 H 1.092638 2.178075 3.363772 3.759064 0.000000 6 H 2.199486 1.084327 2.147744 3.406553 2.481417 7 H 3.406539 2.147749 1.084324 2.199503 4.295140 8 H 3.759078 3.363782 2.178082 1.092646 4.847441 9 C 1.519269 2.533483 2.917344 2.535243 2.209821 10 H 2.170184 2.981882 3.463192 3.288899 2.578612 11 H 2.154351 3.440283 3.868038 3.285697 2.516109 12 C 2.535249 2.917272 2.533423 1.519286 3.516447 13 H 3.288629 3.462755 2.981547 2.170183 4.211829 14 H 3.285962 3.868158 3.440320 2.154382 4.184753 15 C 3.572570 3.272963 3.272851 3.572389 4.040737 16 C 2.768801 2.980562 2.620435 1.922270 3.619178 17 C 1.922505 2.620541 2.980519 2.768680 2.426316 18 H 3.625340 2.909521 2.909424 3.625212 4.096780 19 H 3.585700 3.946171 3.446981 2.364589 4.429567 20 H 2.364668 3.446970 3.946075 3.585555 2.534658 21 H 4.562782 4.351464 4.351348 4.562585 4.919035 22 O 2.707935 2.943843 3.437226 3.678494 2.906311 23 O 3.678640 3.437291 2.943705 2.707711 4.439272 6 7 8 9 10 6 H 0.000000 7 H 2.535534 0.000000 8 H 4.295153 2.481417 0.000000 9 C 3.464004 3.989112 3.516437 0.000000 10 H 3.752673 4.459251 4.212091 1.107166 0.000000 11 H 4.318560 4.949479 4.184470 1.107245 1.762070 12 C 3.989029 3.463933 2.209828 1.543503 2.181152 13 H 4.458744 3.752327 2.578700 2.181148 2.288041 14 H 4.949605 4.318547 2.516042 2.187690 2.895070 15 C 3.507672 3.507467 4.040526 4.636883 5.581266 16 C 3.843191 3.316197 2.426096 3.052149 4.119399 17 C 3.316341 3.843099 3.619062 2.649470 3.683167 18 H 2.895588 2.895399 4.096632 4.818183 5.626872 19 H 4.874445 4.105723 2.534579 3.470568 4.534620 20 H 4.105751 4.874318 4.429452 2.800507 3.785930 21 H 4.503687 4.503466 4.918792 5.610471 6.588294 22 O 3.213842 4.027103 4.439115 3.866984 4.792256 23 O 4.027234 3.213616 2.906045 4.305670 5.317972 11 12 13 14 15 11 H 0.000000 12 C 2.187689 0.000000 13 H 2.895316 1.107167 0.000000 14 H 2.306441 1.107239 1.762081 0.000000 15 C 4.979803 4.636920 5.581127 4.980189 0.000000 16 C 3.288999 2.649506 3.683170 2.718266 2.336462 17 C 2.717882 3.052296 4.119449 3.289520 2.336440 18 H 5.364977 4.818186 5.626627 5.365282 1.098207 19 H 3.494608 2.800688 3.786222 2.436514 3.208099 20 H 2.436002 3.470686 4.534700 3.495160 3.208131 21 H 5.830161 5.610519 6.588192 5.830581 1.097633 22 O 4.028736 4.305760 5.317901 4.646729 1.448909 23 O 4.646265 3.867002 4.792178 4.029077 1.448902 16 17 18 19 20 16 C 0.000000 17 C 1.487703 0.000000 18 H 2.950563 2.950541 0.000000 19 H 1.084208 2.285913 3.922806 0.000000 20 H 2.285954 1.084196 3.922795 2.722315 0.000000 21 H 3.118489 3.118463 1.864004 3.783830 3.783892 22 O 2.342740 1.425635 2.083518 3.246024 2.052544 23 O 1.425664 2.342728 2.083519 2.052552 3.246086 21 22 23 21 H 0.000000 22 O 2.068536 0.000000 23 O 2.068533 2.322993 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746631 1.0991964 1.0085657 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0771200245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.429631614346E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044689135 0.013480773 -0.039617057 2 6 0.003526397 0.006709765 0.006548283 3 6 0.003526448 -0.006708457 0.006548469 4 6 0.044683411 -0.013481984 -0.039615249 5 1 0.000496444 0.000529867 -0.000206965 6 1 -0.003806443 -0.000968813 0.001118952 7 1 -0.003806872 0.000969525 0.001119391 8 1 0.000494355 -0.000529493 -0.000205417 9 6 -0.000531255 -0.000000572 -0.000098872 10 1 0.000984315 -0.000506614 0.001416057 11 1 -0.001398438 0.000194745 -0.000169400 12 6 -0.000522603 0.000000768 -0.000100903 13 1 0.000985594 0.000507201 0.001414919 14 1 -0.001396540 -0.000194813 -0.000169059 15 6 -0.004489794 0.000000354 -0.001637112 16 6 -0.042368697 0.019975989 0.036729522 17 6 -0.042369458 -0.019979500 0.036728317 18 1 -0.000080526 0.000000068 -0.000070305 19 1 0.003033739 -0.002960600 -0.002018656 20 1 0.003035717 0.002961202 -0.002021036 21 1 -0.000380461 0.000000051 -0.000256097 22 8 -0.002152663 0.002321318 -0.002717814 23 8 -0.002151807 -0.002320780 -0.002719968 ------------------------------------------------------------------- Cartesian Forces: Max 0.044689135 RMS 0.014710175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008362 at pt 45 Maximum DWI gradient std dev = 0.002543608 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54698 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937874 -1.330106 0.197760 2 6 0 -0.628879 -0.675940 1.468749 3 6 0 -0.628762 0.675881 1.468739 4 6 0 -0.937670 1.330078 0.197720 5 1 0 -0.868010 -2.421674 0.185976 6 1 0 -0.263576 -1.271540 2.297264 7 1 0 -0.263351 1.271438 2.297234 8 1 0 -0.867733 2.421652 0.185976 9 6 0 -2.122838 -0.771675 -0.577905 10 1 0 -3.076806 -1.146025 -0.160615 11 1 0 -2.085356 -1.152345 -1.617087 12 6 0 -2.122882 0.771801 -0.577713 13 1 0 -3.076715 1.145987 -0.159966 14 1 0 -2.085789 1.152738 -1.616805 15 6 0 2.358658 -0.000025 0.320781 16 6 0 0.494446 0.749829 -0.881287 17 6 0 0.494475 -0.749822 -0.881325 18 1 0 2.198600 -0.000065 1.407349 19 1 0 0.352925 1.350239 -1.775666 20 1 0 0.352841 -1.350261 -1.775652 21 1 0 3.404082 -0.000016 -0.014120 22 8 0 1.710042 -1.160950 -0.252438 23 8 0 1.710040 1.160926 -0.252365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462472 0.000000 3 C 2.394769 1.351820 0.000000 4 C 2.660184 2.394780 1.462493 0.000000 5 H 1.093866 2.179514 3.361185 3.752418 0.000000 6 H 2.205907 1.083801 2.147617 3.410411 2.479050 7 H 3.410396 2.147622 1.083798 2.205924 4.296755 8 H 3.752431 3.361194 2.179519 1.093875 4.843326 9 C 1.522381 2.535719 2.918293 2.534479 2.209210 10 H 2.176545 2.977944 3.459343 3.291716 2.574138 11 H 2.154526 3.445384 3.871227 3.282245 2.518763 12 C 2.534485 2.918219 2.535658 1.522399 3.515140 13 H 3.291450 3.458906 2.977609 2.176544 4.210257 14 H 3.282509 3.871342 3.445417 2.154560 4.184427 15 C 3.556876 3.271096 3.270984 3.556697 4.036576 16 C 2.746272 2.969401 2.605702 1.884648 3.613000 17 C 1.884881 2.605807 2.969359 2.746154 2.406364 18 H 3.615188 2.907785 2.907688 3.615062 4.093903 19 H 3.569989 3.949122 3.456101 2.358028 4.423353 20 H 2.358115 3.456099 3.949034 3.569851 2.546839 21 H 4.546054 4.349775 4.349659 4.545858 4.914797 22 O 2.691236 2.944193 3.436044 3.663091 2.903099 23 O 3.663236 3.436109 2.944055 2.691014 4.435483 6 7 8 9 10 6 H 0.000000 7 H 2.542978 0.000000 8 H 4.296767 2.479047 0.000000 9 C 3.460248 3.987283 3.515130 0.000000 10 H 3.737805 4.449795 4.210516 1.106492 0.000000 11 H 4.319171 4.951397 4.184148 1.107345 1.761909 12 C 3.987199 3.460175 2.209214 1.543476 2.182201 13 H 4.449288 3.737457 2.574218 2.182196 2.292012 14 H 4.951517 4.319151 2.518695 2.187247 2.896017 15 C 3.521271 3.521068 4.036371 4.635395 5.575780 16 C 3.842358 3.308976 2.406153 3.042564 4.107003 17 C 3.309118 3.842269 3.612892 2.634933 3.664758 18 H 2.910483 2.910296 4.093759 4.817826 5.621534 19 H 4.882884 4.120014 2.546757 3.473695 4.539029 20 H 4.120051 4.882766 4.423247 2.810400 3.796385 21 H 4.517852 4.517634 4.914561 5.608935 6.583062 22 O 3.226203 4.038764 4.435331 3.866321 4.787752 23 O 4.038893 3.225979 2.902841 4.304867 5.314540 11 12 13 14 15 11 H 0.000000 12 C 2.187245 0.000000 13 H 2.896260 1.106493 0.000000 14 H 2.305082 1.107339 1.761919 0.000000 15 C 4.983215 4.635430 5.575638 4.983594 0.000000 16 C 3.288624 2.634966 3.664756 2.713104 2.341481 17 C 2.712729 3.042708 4.107049 3.289137 2.341459 18 H 5.369101 4.817827 5.621286 5.369399 1.098294 19 H 3.497612 2.810570 3.796661 2.451851 3.200198 20 H 2.451350 3.473817 4.539113 3.498164 3.200230 21 H 5.833635 5.608980 6.582957 5.834048 1.097756 22 O 4.033285 4.304955 5.314466 4.650051 1.448112 23 O 4.649594 3.866337 4.787670 4.033619 1.448105 16 17 18 19 20 16 C 0.000000 17 C 1.499651 0.000000 18 H 2.950311 2.950289 0.000000 19 H 1.086478 2.286950 3.919365 0.000000 20 H 2.286990 1.086466 3.919356 2.700501 0.000000 21 H 3.127335 3.127310 1.863802 3.773034 3.773093 22 O 2.350362 1.429031 2.083563 3.235438 2.048906 23 O 1.429060 2.350350 2.083564 2.048914 3.235499 21 22 23 21 H 0.000000 22 O 2.067446 0.000000 23 O 2.067443 2.321875 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791801 1.1028422 1.0113343 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3178965361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.524167990827E-01 A.U. after 11 cycles NFock= 10 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=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046274478 0.014141881 -0.039363141 2 6 0.003238865 0.005165721 0.005286907 3 6 0.003238881 -0.005164379 0.005287024 4 6 0.046264946 -0.014141849 -0.039358629 5 1 0.000696799 0.000617841 -0.000377481 6 1 -0.004025164 -0.001012995 0.001057749 7 1 -0.004025484 0.001013749 0.001058124 8 1 0.000694795 -0.000617485 -0.000375999 9 6 0.000299838 0.000081885 -0.000230461 10 1 0.001202920 -0.000564074 0.001663410 11 1 -0.001551591 0.000173256 -0.000151952 12 6 0.000308638 -0.000081717 -0.000232362 13 1 0.001204227 0.000564608 0.001662135 14 1 -0.001549541 -0.000173281 -0.000151504 15 6 -0.005061663 0.000000171 -0.001751060 16 6 -0.042886078 0.018543997 0.037466674 17 6 -0.042889993 -0.018548629 0.037467833 18 1 -0.000100975 0.000000084 -0.000075751 19 1 0.002616605 -0.003049808 -0.001545368 20 1 0.002618476 0.003050461 -0.001547448 21 1 -0.000430951 0.000000035 -0.000280951 22 8 -0.003069381 0.002474460 -0.002752764 23 8 -0.003068647 -0.002473932 -0.002754985 ------------------------------------------------------------------- Cartesian Forces: Max 0.046274478 RMS 0.014866630 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 = 0.000006537 at pt 45 Maximum DWI gradient std dev = 0.002017562 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80481 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923414 -1.325667 0.185683 2 6 0 -0.627928 -0.674516 1.470188 3 6 0 -0.627811 0.674458 1.470179 4 6 0 -0.923213 1.325639 0.185645 5 1 0 -0.865070 -2.419326 0.184278 6 1 0 -0.278693 -1.275377 2.301105 7 1 0 -0.278468 1.275279 2.301076 8 1 0 -0.864800 2.419304 0.184284 9 6 0 -2.122605 -0.771637 -0.577990 10 1 0 -3.072014 -1.148184 -0.154047 11 1 0 -2.091310 -1.151773 -1.617611 12 6 0 -2.122646 0.771763 -0.577799 13 1 0 -3.071918 1.148148 -0.153403 14 1 0 -2.091735 1.152166 -1.617327 15 6 0 2.357009 -0.000025 0.320225 16 6 0 0.481195 0.755313 -0.869635 17 6 0 0.481223 -0.755307 -0.869673 18 1 0 2.198186 -0.000065 1.407063 19 1 0 0.361686 1.339136 -1.780815 20 1 0 0.361607 -1.339155 -1.780809 21 1 0 3.402402 -0.000016 -0.015198 22 8 0 1.709220 -1.160361 -0.253075 23 8 0 1.709218 1.160338 -0.253003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470123 0.000000 3 C 2.395372 1.348974 0.000000 4 C 2.651306 2.395384 1.470145 0.000000 5 H 1.095215 2.180404 3.358769 3.745417 0.000000 6 H 2.212059 1.083246 2.148064 3.414068 2.476573 7 H 3.414053 2.148068 1.083243 2.212075 4.298259 8 H 3.745430 3.358777 2.180408 1.095224 4.838630 9 C 1.525846 2.537425 2.919006 2.533821 2.208467 10 H 2.182521 2.972551 3.454600 3.294319 2.569215 11 H 2.155479 3.450184 3.874454 3.279292 2.521341 12 C 2.533826 2.918931 2.537363 1.525865 3.513589 13 H 3.294057 3.454163 2.972215 2.182519 4.208453 14 H 3.279554 3.874565 3.450213 2.155515 4.184022 15 C 3.540707 3.269129 3.269017 3.540531 4.031537 16 C 2.723435 2.957928 2.590590 1.846958 3.605758 17 C 1.847184 2.590693 2.957886 2.723321 2.385848 18 H 3.604632 2.906164 2.906066 3.604509 4.090423 19 H 3.552431 3.950082 3.462637 2.349066 4.415037 20 H 2.349160 3.462644 3.950001 3.552300 2.555987 21 H 4.528839 4.347974 4.347859 4.528647 4.909600 22 O 2.674060 2.944137 3.434804 3.647243 2.898834 23 O 3.647385 3.434869 2.944000 2.673842 4.430820 6 7 8 9 10 6 H 0.000000 7 H 2.550656 0.000000 8 H 4.298270 2.476568 0.000000 9 C 3.455858 3.984937 3.513580 0.000000 10 H 3.721101 4.438997 4.208709 1.105845 0.000000 11 H 4.319398 4.953088 4.183748 1.107382 1.761764 12 C 3.984851 3.455783 2.208469 1.543400 2.183361 13 H 4.438490 3.720751 2.569288 2.183356 2.296332 14 H 4.953201 4.319372 2.521271 2.186823 2.897197 15 C 3.535157 3.534956 4.031339 4.633478 5.569335 16 C 3.841188 3.301645 2.385648 3.032559 4.093979 17 C 3.301784 3.841101 3.605657 2.620165 3.645814 18 H 2.925860 2.925675 4.090283 4.817156 5.615180 19 H 4.889564 4.132276 2.555904 3.474745 4.541303 20 H 4.132320 4.889452 4.414939 2.817829 3.804285 21 H 4.532357 4.532141 4.909370 5.606946 6.576901 22 O 3.238651 4.050547 4.430674 3.865173 4.782275 23 O 4.050674 3.238429 2.898584 4.303605 5.310296 11 12 13 14 15 11 H 0.000000 12 C 2.186820 0.000000 13 H 2.897436 1.105846 0.000000 14 H 2.303940 1.107376 1.761775 0.000000 15 C 4.986911 4.633510 5.569190 4.987282 0.000000 16 C 3.288500 2.620196 3.645809 2.708599 2.346270 17 C 2.708233 3.032699 4.094019 3.289005 2.346249 18 H 5.373533 4.817155 5.614930 5.373825 1.098381 19 H 3.499779 2.817989 3.804547 2.465960 3.192027 20 H 2.465472 3.474870 4.541390 3.500328 3.192059 21 H 5.837392 5.606988 6.576793 5.837798 1.097886 22 O 4.038076 4.303690 5.310219 4.653625 1.447302 23 O 4.653174 3.865186 4.782189 4.038402 1.447296 16 17 18 19 20 16 C 0.000000 17 C 1.510620 0.000000 18 H 2.949916 2.949894 0.000000 19 H 1.088752 2.287173 3.915195 0.000000 20 H 2.287212 1.088740 3.915189 2.678291 0.000000 21 H 3.135926 3.135902 1.863588 3.762537 3.762593 22 O 2.357541 1.432564 2.083611 3.224488 2.044993 23 O 1.432592 2.357531 2.083612 2.044999 3.224548 21 22 23 21 H 0.000000 22 O 2.066362 0.000000 23 O 2.066360 2.320699 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9841071 1.1067470 1.0142709 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5912441236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.618518941181E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046603497 0.014329540 -0.038184808 2 6 0.002894108 0.003889694 0.003986068 3 6 0.002893990 -0.003888303 0.003986358 4 6 0.046589794 -0.014327949 -0.038177200 5 1 0.000889853 0.000678607 -0.000537027 6 1 -0.004162836 -0.001027462 0.000959928 7 1 -0.004163048 0.001028223 0.000960267 8 1 0.000887919 -0.000678236 -0.000535605 9 6 0.001209672 0.000152305 -0.000319360 10 1 0.001404247 -0.000597583 0.001881533 11 1 -0.001665847 0.000136487 -0.000120057 12 6 0.001218389 -0.000152175 -0.000321169 13 1 0.001405521 0.000598046 0.001880080 14 1 -0.001663643 -0.000136485 -0.000119526 15 6 -0.005554338 0.000000003 -0.001824303 16 6 -0.042201903 0.016772281 0.037231307 17 6 -0.042209166 -0.016778191 0.037235076 18 1 -0.000123137 0.000000101 -0.000080110 19 1 0.002126990 -0.003041140 -0.001078427 20 1 0.002128692 0.003041787 -0.001080139 21 1 -0.000476299 0.000000011 -0.000301605 22 8 -0.004016612 0.002568336 -0.002719467 23 8 -0.004015845 -0.002567897 -0.002721815 ------------------------------------------------------------------- Cartesian Forces: Max 0.046603497 RMS 0.014661607 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= -0.0010633881 Current lowest Hessian eigenvalue = 0.0005782802 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005584 at pt 67 Maximum DWI gradient std dev = 0.001685934 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06265 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908679 -1.321132 0.173813 2 6 0 -0.627070 -0.673426 1.471252 3 6 0 -0.626953 0.673368 1.471243 4 6 0 -0.908484 1.321106 0.173778 5 1 0 -0.861360 -2.416740 0.181975 6 1 0 -0.294563 -1.279318 2.304625 7 1 0 -0.294339 1.279223 2.304597 8 1 0 -0.861098 2.416720 0.181986 9 6 0 -2.122070 -0.771579 -0.578098 10 1 0 -3.066393 -1.150479 -0.146555 11 1 0 -2.097767 -1.151352 -1.618008 12 6 0 -2.122108 0.771705 -0.577907 13 1 0 -3.066292 1.150444 -0.145917 14 1 0 -2.098183 1.151745 -1.617722 15 6 0 2.355176 -0.000025 0.319639 16 6 0 0.468008 0.760334 -0.857917 17 6 0 0.468032 -0.760331 -0.857953 18 1 0 2.197674 -0.000065 1.406755 19 1 0 0.368759 1.327921 -1.784360 20 1 0 0.368687 -1.327938 -1.784360 21 1 0 3.400520 -0.000016 -0.016373 22 8 0 1.708152 -1.159744 -0.253714 23 8 0 1.708151 1.159720 -0.253641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477219 0.000000 3 C 2.395981 1.346793 0.000000 4 C 2.642238 2.395994 1.477240 0.000000 5 H 1.096659 2.180888 3.356474 3.738151 0.000000 6 H 2.217938 1.082671 2.148951 3.417545 2.473991 7 H 3.417529 2.148955 1.082669 2.217953 4.299671 8 H 3.738164 3.356483 2.180890 1.096669 4.833459 9 C 1.529606 2.538601 2.919425 2.533266 2.207636 10 H 2.188032 2.965666 3.448847 3.296652 2.563887 11 H 2.157169 3.454691 3.877675 3.276879 2.523856 12 C 2.533270 2.919348 2.538538 1.529626 3.511849 13 H 3.296393 3.448411 2.965330 2.188028 4.206428 14 H 3.277139 3.877781 3.454716 2.157207 4.183625 15 C 3.524108 3.267028 3.266917 3.523938 4.025613 16 C 2.700415 2.946166 2.575168 1.809306 3.597554 17 C 1.809523 2.575267 2.946123 2.700305 2.364831 18 H 3.593716 2.904609 2.904512 3.593597 4.086330 19 H 3.533239 3.949187 3.466819 2.337885 4.404787 20 H 2.337981 3.466833 3.949111 3.533116 2.562221 21 H 4.511177 4.346032 4.345916 4.510990 4.903419 22 O 2.656432 2.943684 3.433437 3.630998 2.893485 23 O 3.631135 3.433502 2.943548 2.656221 4.425292 6 7 8 9 10 6 H 0.000000 7 H 2.558541 0.000000 8 H 4.299681 2.473983 0.000000 9 C 3.450750 3.981999 3.511841 0.000000 10 H 3.702421 4.426723 4.206682 1.105233 0.000000 11 H 4.319140 4.954480 4.183356 1.107353 1.761650 12 C 3.981910 3.450673 2.207637 1.543283 2.184611 13 H 4.426216 3.702071 2.563954 2.184606 2.300923 14 H 4.954586 4.319108 2.523785 2.186450 2.898619 15 C 3.549349 3.549150 4.025422 4.631086 5.561860 16 C 3.839710 3.294224 2.364642 3.022178 4.080347 17 C 3.294359 3.839624 3.597459 2.605202 3.626357 18 H 2.941752 2.941568 4.086195 4.816125 5.607728 19 H 4.894640 4.142662 2.562138 3.473788 4.541491 20 H 4.142713 4.894534 4.404697 2.822849 3.809681 21 H 4.547228 4.547014 4.903197 5.604449 6.569739 22 O 3.251194 4.062448 4.425152 3.863483 4.775756 23 O 4.062573 3.250974 2.893243 4.301834 5.305162 11 12 13 14 15 11 H 0.000000 12 C 2.186446 0.000000 13 H 2.898854 1.105234 0.000000 14 H 2.303097 1.107347 1.761660 0.000000 15 C 4.990865 4.631115 5.561712 4.991227 0.000000 16 C 3.288691 2.605233 3.626349 2.704782 2.350784 17 C 2.704424 3.022315 4.080380 3.289186 2.350765 18 H 5.378240 4.816122 5.607477 5.378523 1.098467 19 H 3.501174 2.823000 3.809931 2.478833 3.183725 20 H 2.478357 3.473916 4.541581 3.501721 3.183756 21 H 5.841402 5.604489 6.569627 5.841798 1.098020 22 O 4.043067 4.301917 5.305083 4.657433 1.446485 23 O 4.656990 3.863494 4.775667 4.043384 1.446479 16 17 18 19 20 16 C 0.000000 17 C 1.520665 0.000000 18 H 2.949354 2.949333 0.000000 19 H 1.091010 2.286675 3.910459 0.000000 20 H 2.286711 1.090999 3.910455 2.655860 0.000000 21 H 3.144194 3.144172 1.863366 3.752435 3.752488 22 O 2.364259 1.436152 2.083661 3.213305 2.040915 23 O 1.436179 2.364250 2.083662 2.040922 3.213364 21 22 23 21 H 0.000000 22 O 2.065287 0.000000 23 O 2.065284 2.319463 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9894173 1.1109170 1.0173835 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8971980796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710586629965E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045742004 0.014041066 -0.036199123 2 6 0.002509453 0.002881220 0.002731029 3 6 0.002509085 -0.002879771 0.002731726 4 6 0.045723954 -0.014037668 -0.036188190 5 1 0.001063273 0.000706715 -0.000673198 6 1 -0.004227604 -0.001015840 0.000837238 7 1 -0.004227716 0.001016579 0.000837579 8 1 0.001061397 -0.000706299 -0.000671826 9 6 0.002145504 0.000206837 -0.000355191 10 1 0.001580334 -0.000606191 0.002062470 11 1 -0.001738571 0.000088043 -0.000075450 12 6 0.002153884 -0.000206745 -0.000356941 13 1 0.001581510 0.000606565 0.002060809 14 1 -0.001736210 -0.000088032 -0.000074866 15 6 -0.005965190 -0.000000163 -0.001860006 16 6 -0.040423901 0.014789619 0.036085302 17 6 -0.040434537 -0.014796872 0.036091813 18 1 -0.000146738 0.000000122 -0.000083491 19 1 0.001617660 -0.002952450 -0.000660001 20 1 0.001619135 0.002953025 -0.000661298 21 1 -0.000516106 -0.000000021 -0.000318268 22 8 -0.004945779 0.002602280 -0.002628793 23 8 -0.004944843 -0.002602019 -0.002631322 ------------------------------------------------------------------- Cartesian Forces: Max 0.045742004 RMS 0.014124350 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 = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487409 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32048 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893711 -1.316554 0.162157 2 6 0 -0.626306 -0.672583 1.471962 3 6 0 -0.626189 0.672526 1.471953 4 6 0 -0.893522 1.316529 0.162127 5 1 0 -0.856837 -2.413979 0.179082 6 1 0 -0.311317 -1.283363 2.307805 7 1 0 -0.311094 1.283270 2.307778 8 1 0 -0.856582 2.413961 0.179098 9 6 0 -2.121198 -0.771502 -0.578212 10 1 0 -3.059870 -1.152870 -0.138063 11 1 0 -2.104740 -1.151121 -1.618230 12 6 0 -2.121233 0.771628 -0.578022 13 1 0 -3.059765 1.152837 -0.137432 14 1 0 -2.105146 1.151514 -1.617941 15 6 0 2.353131 -0.000026 0.319018 16 6 0 0.454947 0.764913 -0.846166 17 6 0 0.454967 -0.764912 -0.846199 18 1 0 2.197041 -0.000064 1.406421 19 1 0 0.374182 1.316628 -1.786519 20 1 0 0.374115 -1.316643 -1.786523 21 1 0 3.398402 -0.000016 -0.017664 22 8 0 1.706807 -1.159095 -0.254354 23 8 0 1.706805 1.159072 -0.254282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483844 0.000000 3 C 2.396575 1.345109 0.000000 4 C 2.633082 2.396589 1.483863 0.000000 5 H 1.098175 2.181087 3.354285 3.730726 0.000000 6 H 2.223530 1.082082 2.150184 3.420867 2.471305 7 H 3.420850 2.150188 1.082080 2.223544 4.301027 8 H 3.730738 3.354293 2.181089 1.098185 4.827940 9 C 1.533608 2.539232 2.919494 2.532817 2.206770 10 H 2.192983 2.957210 3.441951 3.298653 2.558189 11 H 2.159569 3.458909 3.880854 3.275060 2.526341 12 C 2.532821 2.919416 2.539168 1.533627 3.509985 13 H 3.298399 3.441516 2.956875 2.192976 4.204194 14 H 3.275315 3.880954 3.458929 2.159608 4.183337 15 C 3.507112 3.264760 3.264649 3.506948 4.018787 16 C 2.677330 2.934147 2.559505 1.771807 3.588491 17 C 1.772011 2.559599 2.934102 2.677226 2.343385 18 H 3.582469 2.903078 2.902981 3.582354 4.081607 19 H 3.512625 3.946598 3.468897 2.324713 4.392769 20 H 2.324809 3.468916 3.946526 3.512511 2.565734 21 H 4.493087 4.343915 4.343800 4.492908 4.896221 22 O 2.638364 2.942834 3.431886 3.614399 2.887017 23 O 3.614530 3.431951 2.942699 2.638161 4.418909 6 7 8 9 10 6 H 0.000000 7 H 2.566632 0.000000 8 H 4.301035 2.471295 0.000000 9 C 3.444816 3.978379 3.509978 0.000000 10 H 3.681554 4.412787 4.204445 1.104662 0.000000 11 H 4.318287 4.955498 4.183073 1.107257 1.761582 12 C 3.978288 3.444738 2.206769 1.543130 2.185932 13 H 4.412280 3.681204 2.558250 2.185927 2.305707 14 H 4.955596 4.318247 2.526269 2.186158 2.900298 15 C 3.563918 3.563722 4.018603 4.628155 5.553248 16 C 3.837984 3.286772 2.343210 3.011460 4.066109 17 C 3.286902 3.837899 3.588402 2.590075 3.606390 18 H 2.958244 2.958062 4.081476 4.814672 5.599063 19 H 4.898300 4.151383 2.565652 3.470909 4.539663 20 H 4.151439 4.898200 4.392685 2.825558 3.812676 21 H 4.562543 4.562330 4.896007 5.601373 6.561467 22 O 3.263881 4.074505 4.418775 3.861183 4.768099 23 O 4.074628 3.263663 2.886784 4.299495 5.299036 11 12 13 14 15 11 H 0.000000 12 C 2.186154 0.000000 13 H 2.900527 1.104664 0.000000 14 H 2.302636 1.107251 1.761592 0.000000 15 C 4.995054 4.628182 5.553097 4.995407 0.000000 16 C 3.289266 2.590106 3.606382 2.701699 2.354971 17 C 2.701350 3.011592 4.066136 3.289751 2.354954 18 H 5.383193 4.814666 5.598810 5.383467 1.098549 19 H 3.501879 2.825701 3.812913 2.490532 3.175390 20 H 2.490069 3.471039 4.539754 3.502421 3.175420 21 H 5.845633 5.601411 6.561352 5.846020 1.098155 22 O 4.048223 4.299575 5.298954 4.661467 1.445660 23 O 4.661033 3.861192 4.768007 4.048531 1.445654 16 17 18 19 20 16 C 0.000000 17 C 1.529826 0.000000 18 H 2.948598 2.948578 0.000000 19 H 1.093241 2.285505 3.905299 0.000000 20 H 2.285538 1.093231 3.905296 2.633270 0.000000 21 H 3.152056 3.152038 1.863139 3.742767 3.742817 22 O 2.370486 1.439710 2.083712 3.201972 2.036770 23 O 1.439735 2.370481 2.083713 2.036777 3.202029 21 22 23 21 H 0.000000 22 O 2.064214 0.000000 23 O 2.064212 2.318167 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950767 1.1153645 1.0206838 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2359401062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798377182085E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043694275 0.013262569 -0.033439205 2 6 0.002087795 0.002098992 0.001572327 3 6 0.002087046 -0.002097479 0.001573647 4 6 0.043671992 -0.013257213 -0.033424957 5 1 0.001206690 0.000698246 -0.000776902 6 1 -0.004221569 -0.000979831 0.000699024 7 1 -0.004221597 0.000980518 0.000699410 8 1 0.001204857 -0.000697765 -0.000775569 9 6 0.003062319 0.000242597 -0.000329843 10 1 0.001723312 -0.000589054 0.002198338 11 1 -0.001766794 0.000031410 -0.000019805 12 6 0.003070100 -0.000242532 -0.000331550 13 1 0.001724318 0.000589328 0.002196444 14 1 -0.001764288 -0.000031409 -0.000019203 15 6 -0.006287398 -0.000000338 -0.001859193 16 6 -0.037588363 0.012651580 0.034025650 17 6 -0.037602154 -0.012660130 0.034034849 18 1 -0.000171537 0.000000142 -0.000085873 19 1 0.001127529 -0.002798106 -0.000315130 20 1 0.001128732 0.002798547 -0.000315993 21 1 -0.000549457 -0.000000060 -0.000330561 22 8 -0.005808516 0.002572145 -0.002486564 23 8 -0.005807294 -0.002572158 -0.002489341 ------------------------------------------------------------------- Cartesian Forces: Max 0.043694275 RMS 0.013258544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005379 at pt 29 Maximum DWI gradient std dev = 0.001401571 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57832 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878538 -1.311992 0.150734 2 6 0 -0.625642 -0.671926 1.472330 3 6 0 -0.625526 0.671869 1.472322 4 6 0 -0.878358 1.311969 0.150709 5 1 0 -0.851433 -2.411117 0.175605 6 1 0 -0.329176 -1.287522 2.310635 7 1 0 -0.328953 1.287432 2.310610 8 1 0 -0.851186 2.411101 0.175627 9 6 0 -2.119937 -0.771410 -0.578313 10 1 0 -3.052334 -1.155319 -0.128442 11 1 0 -2.112268 -1.151130 -1.618217 12 6 0 -2.119970 0.771536 -0.578124 13 1 0 -3.052225 1.155286 -0.127820 14 1 0 -2.112664 1.151522 -1.617926 15 6 0 2.350831 -0.000026 0.318357 16 6 0 0.442086 0.769054 -0.834420 17 6 0 0.442100 -0.769057 -0.834450 18 1 0 2.196250 -0.000063 1.406055 19 1 0 0.378018 1.305230 -1.787521 20 1 0 0.377956 -1.305244 -1.787528 21 1 0 3.395994 -0.000016 -0.019095 22 8 0 1.705140 -1.158415 -0.254998 23 8 0 1.705139 1.158392 -0.254927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490053 0.000000 3 C 2.397147 1.343796 0.000000 4 C 2.623961 2.397162 1.490071 0.000000 5 H 1.099740 2.181115 3.352210 3.723266 0.000000 6 H 2.228804 1.081483 2.151699 3.424067 2.468515 7 H 3.424049 2.151703 1.081481 2.228815 4.302383 8 H 3.723276 3.352218 2.181116 1.099750 4.822217 9 C 1.537794 2.539282 2.919148 2.532481 2.205931 10 H 2.197242 2.947027 3.433723 3.300243 2.552143 11 H 2.162673 3.462828 3.883962 3.273911 2.528848 12 C 2.532484 2.919069 2.539217 1.537812 3.508072 13 H 3.299995 3.433291 2.946695 2.197231 4.201759 14 H 3.274161 3.884055 3.462843 2.162713 4.183283 15 C 3.489725 3.262285 3.262174 3.489570 4.011014 16 C 2.654304 2.921911 2.543678 1.734592 3.578663 17 C 1.734777 2.543766 2.921864 2.654207 2.321594 18 H 3.570897 2.901528 2.901431 3.570789 4.076218 19 H 3.490790 3.942476 3.469124 2.309819 4.379115 20 H 2.309910 3.469147 3.942407 3.490687 2.566757 21 H 4.474567 4.341587 4.341472 4.474397 4.887940 22 O 2.619846 2.941577 3.430099 3.597479 2.879365 23 O 3.597602 3.430164 2.941444 2.619653 4.411667 6 7 8 9 10 6 H 0.000000 7 H 2.574955 0.000000 8 H 4.302391 2.468504 0.000000 9 C 3.437909 3.973957 3.508067 0.000000 10 H 3.658163 4.396909 4.202006 1.104144 0.000000 11 H 4.316700 4.956055 4.183024 1.107089 1.761582 12 C 3.973863 3.437830 2.205929 1.542947 2.187301 13 H 4.396404 3.657815 2.552199 2.187296 2.310606 14 H 4.956144 4.316653 2.528774 2.185982 2.902251 15 C 3.579002 3.578807 4.010837 4.624588 5.543331 16 C 3.836107 3.279394 2.321436 3.000430 4.051245 17 C 3.279517 3.836023 3.578582 2.574810 3.585905 18 H 2.975498 2.975317 4.076093 4.812708 5.589000 19 H 4.900752 4.158702 2.566679 3.466180 4.535875 20 H 4.158761 4.900656 4.379040 2.826066 3.813388 21 H 4.578450 4.578240 4.887734 5.597613 6.551917 22 O 3.276824 4.086813 4.411540 3.858175 4.759157 23 O 4.086935 3.276608 2.879141 4.296501 5.291767 11 12 13 14 15 11 H 0.000000 12 C 2.185978 0.000000 13 H 2.902474 1.104146 0.000000 14 H 2.302652 1.107083 1.761592 0.000000 15 C 4.999462 4.624613 5.543179 4.999804 0.000000 16 C 3.290315 2.574844 3.585898 2.699428 2.358747 17 C 2.699087 3.000555 4.051263 3.290787 2.358733 18 H 5.388368 4.812700 5.588747 5.388631 1.098628 19 H 3.501985 2.826201 3.813615 2.501177 3.167081 20 H 2.500727 3.466310 4.535965 3.502521 3.167109 21 H 5.850061 5.597648 6.551799 5.850437 1.098290 22 O 4.053520 4.296578 5.291683 4.665727 1.444825 23 O 4.665303 3.858182 4.759062 4.053817 1.444819 16 17 18 19 20 16 C 0.000000 17 C 1.538111 0.000000 18 H 2.947602 2.947584 0.000000 19 H 1.095441 2.283663 3.899831 0.000000 20 H 2.283691 1.095432 3.899828 2.610475 0.000000 21 H 3.159399 3.159385 1.862911 3.733521 3.733569 22 O 2.376168 1.443133 2.083762 3.190522 2.032640 23 O 1.443156 2.376167 2.083763 2.032647 3.190577 21 22 23 21 H 0.000000 22 O 2.063136 0.000000 23 O 2.063133 2.316807 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0010474 1.1201140 1.0241919 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6082425564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.879868213010E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040422447 0.011971420 -0.029892434 2 6 0.001622397 0.001493464 0.000545328 3 6 0.001621134 -0.001491871 0.000547472 4 6 0.040396490 -0.011964137 -0.029875213 5 1 0.001310477 0.000650113 -0.000840738 6 1 -0.004141238 -0.000918903 0.000553087 7 1 -0.004141207 0.000919504 0.000553554 8 1 0.001308682 -0.000649552 -0.000839437 9 6 0.003917242 0.000256241 -0.000233881 10 1 0.001823638 -0.000544812 0.002279768 11 1 -0.001746402 -0.000030000 0.000045294 12 6 0.003924155 -0.000256185 -0.000235567 13 1 0.001824398 0.000544976 0.002277626 14 1 -0.001743772 0.000029971 0.000045873 15 6 -0.006506852 -0.000000526 -0.001819757 16 6 -0.033686801 0.010375833 0.031005435 17 6 -0.033703136 -0.010385454 0.031016964 18 1 -0.000197382 0.000000163 -0.000087051 19 1 0.000685272 -0.002587632 -0.000058253 20 1 0.000686177 0.002587879 -0.000058688 21 1 -0.000574673 -0.000000107 -0.000337353 22 8 -0.006551327 0.002469686 -0.002294468 23 8 -0.006549719 -0.002470070 -0.002297560 ------------------------------------------------------------------- Cartesian Forces: Max 0.040422447 RMS 0.012053239 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 = 0.001440229 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83615 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863184 -1.307528 0.139580 2 6 0 -0.625102 -0.671410 1.472358 3 6 0 -0.624986 0.671353 1.472351 4 6 0 -0.863015 1.307509 0.139563 5 1 0 -0.845029 -2.408245 0.171534 6 1 0 -0.348500 -1.291822 2.313118 7 1 0 -0.348277 1.291734 2.313095 8 1 0 -0.844790 2.408232 0.171562 9 6 0 -2.118207 -0.771308 -0.578371 10 1 0 -3.043599 -1.157774 -0.117473 11 1 0 -2.120436 -1.151440 -1.617885 12 6 0 -2.118237 0.771434 -0.578182 13 1 0 -3.043487 1.157741 -0.116862 14 1 0 -2.120818 1.151833 -1.617591 15 6 0 2.348203 -0.000026 0.317644 16 6 0 0.429524 0.772736 -0.822739 17 6 0 0.429531 -0.772742 -0.822764 18 1 0 2.195241 -0.000062 1.405645 19 1 0 0.380343 1.293642 -1.787613 20 1 0 0.380285 -1.293655 -1.787622 21 1 0 3.393216 -0.000017 -0.020706 22 8 0 1.703083 -1.157701 -0.255650 23 8 0 1.703083 1.157677 -0.255580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495870 0.000000 3 C 2.397705 1.342763 0.000000 4 C 2.615037 2.397721 1.495886 0.000000 5 H 1.101330 2.181079 3.350294 3.715935 0.000000 6 H 2.233699 1.080877 2.153460 3.427183 2.465628 7 H 3.427166 2.153464 1.080876 2.233707 4.303823 8 H 3.715943 3.350303 2.181080 1.101339 4.816477 9 C 1.542098 2.538667 2.918293 2.532274 2.205199 10 H 2.200616 2.934832 3.423877 3.301307 2.545764 11 H 2.166501 3.466418 3.886966 3.273554 2.531450 12 C 2.532276 2.918213 2.538601 1.542114 3.506207 13 H 3.301066 3.423449 2.934504 2.200600 4.199125 14 H 3.273798 3.887051 3.466427 2.166539 4.183631 15 C 3.471927 3.259550 3.259441 3.471784 4.002199 16 C 2.631473 2.909513 2.527787 1.697841 3.568151 17 C 1.698004 2.527866 2.909462 2.631386 2.299566 18 H 3.558982 2.899913 2.899816 3.558882 4.070088 19 H 3.467927 3.936973 3.467750 2.293499 4.363916 20 H 2.293581 3.467774 3.936908 3.467836 2.565540 21 H 4.455583 4.338996 4.338883 4.455425 4.878446 22 O 2.600843 2.939887 3.428022 3.580267 2.870404 23 O 3.580379 3.428086 2.939755 2.600663 4.403533 6 7 8 9 10 6 H 0.000000 7 H 2.583556 0.000000 8 H 4.303831 2.465615 0.000000 9 C 3.429796 3.968548 3.506204 0.000000 10 H 3.631707 4.378643 4.199369 1.103691 0.000000 11 H 4.314191 4.956032 4.183379 1.106840 1.761677 12 C 3.968451 3.429717 2.205197 1.542741 2.188696 13 H 4.378140 3.631364 2.545817 2.188690 2.315515 14 H 4.956111 4.314136 2.531375 2.185968 2.904507 15 C 3.594838 3.594645 4.002031 4.620231 5.531838 16 C 3.834230 3.272276 2.299426 2.989100 4.035697 17 C 3.272389 3.834144 3.568078 2.559434 3.564873 18 H 2.993789 2.993608 4.069967 4.810090 5.577242 19 H 4.902227 4.164937 2.565469 3.459629 4.530142 20 H 4.164996 4.902134 4.363849 2.824463 3.811933 21 H 4.595207 4.594999 4.878250 5.593001 6.540821 22 O 3.290220 4.099544 4.403413 3.854310 4.748693 23 O 4.099664 3.290006 2.870191 4.292718 5.283122 11 12 13 14 15 11 H 0.000000 12 C 2.185962 0.000000 13 H 2.904723 1.103693 0.000000 14 H 2.303273 1.106834 1.761687 0.000000 15 C 5.004075 4.620253 5.531686 5.004405 0.000000 16 C 3.291960 2.559471 3.564870 2.698101 2.361984 17 C 2.697770 2.989218 4.035706 3.292419 2.361974 18 H 5.393744 4.810080 5.576989 5.393996 1.098700 19 H 3.501590 2.824593 3.812151 2.510941 3.158822 20 H 2.510505 3.459761 4.530231 3.502119 3.158849 21 H 5.854666 5.593034 6.540703 5.855030 1.098422 22 O 4.058943 4.292793 5.283036 4.670231 1.443973 23 O 4.669817 3.854315 4.748597 4.059228 1.443968 16 17 18 19 20 16 C 0.000000 17 C 1.545478 0.000000 18 H 2.946298 2.946281 0.000000 19 H 1.097608 2.281073 3.894152 0.000000 20 H 2.281095 1.097600 3.894150 2.587297 0.000000 21 H 3.166051 3.166043 1.862691 3.724636 3.724681 22 O 2.381204 1.446287 2.083806 3.178936 2.028600 23 O 1.446307 2.381208 2.083806 2.028608 3.178990 21 22 23 21 H 0.000000 22 O 2.062033 0.000000 23 O 2.062031 2.315378 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072861 1.1252102 1.0279424 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0159420598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.952941614155E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035868123 0.010143703 -0.025530719 2 6 0.001098590 0.001019543 -0.000317440 3 6 0.001096679 -0.001017861 -0.000314321 4 6 0.035839720 -0.010134788 -0.025511378 5 1 0.001364457 0.000560041 -0.000857595 6 1 -0.003976725 -0.000829739 0.000406541 7 1 -0.003976667 0.000830223 0.000407132 8 1 0.001362703 -0.000559411 -0.000856328 9 6 0.004662751 0.000242696 -0.000053478 10 1 0.001868295 -0.000471041 0.002293767 11 1 -0.001671105 -0.000092479 0.000118272 12 6 0.004668540 -0.000242622 -0.000055165 13 1 0.001868737 0.000471095 0.002291376 14 1 -0.001668392 0.000092397 0.000118779 15 6 -0.006597543 -0.000000736 -0.001734994 16 6 -0.028695045 0.007969070 0.026952088 17 6 -0.028712750 -0.007979266 0.026965135 18 1 -0.000224206 0.000000183 -0.000086579 19 1 0.000312629 -0.002324628 0.000102778 20 1 0.000313245 0.002324643 0.000102724 21 1 -0.000588880 -0.000000159 -0.000336427 22 8 -0.007107596 0.002280826 -0.002050348 23 8 -0.007105559 -0.002281687 -0.002053822 ------------------------------------------------------------------- Cartesian Forces: Max 0.035868123 RMS 0.010492767 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 = 0.001655448 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09398 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847664 -1.303290 0.128768 2 6 0 -0.624735 -0.671004 1.472027 3 6 0 -0.624621 0.670949 1.472022 4 6 0 -0.847508 1.303275 0.128760 5 1 0 -0.837403 -2.405498 0.166830 6 1 0 -0.369896 -1.296293 2.315273 7 1 0 -0.369672 1.296208 2.315254 8 1 0 -0.837174 2.405488 0.166865 9 6 0 -2.115867 -0.771201 -0.578328 10 1 0 -3.033365 -1.160150 -0.104780 11 1 0 -2.129392 -1.152153 -1.617091 12 6 0 -2.115894 0.771327 -0.578140 13 1 0 -3.033251 1.160118 -0.104183 14 1 0 -2.129759 1.152545 -1.616794 15 6 0 2.345126 -0.000026 0.316865 16 6 0 0.417421 0.775892 -0.811235 17 6 0 0.417420 -0.775903 -0.811253 18 1 0 2.193908 -0.000061 1.405175 19 1 0 0.381219 1.281701 -1.787078 20 1 0 0.381162 -1.281715 -1.787086 21 1 0 3.389928 -0.000018 -0.022554 22 8 0 1.700528 -1.156951 -0.256316 23 8 0 1.700528 1.156927 -0.256247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501276 0.000000 3 C 2.398270 1.341953 0.000000 4 C 2.606565 2.398286 1.501289 0.000000 5 H 1.102912 2.181109 3.348630 3.708982 0.000000 6 H 2.238105 1.080274 2.155457 3.430263 2.462662 7 H 3.430246 2.155461 1.080272 2.238110 4.305476 8 H 3.708989 3.348639 2.181110 1.102920 4.810986 9 C 1.546429 2.537217 2.916769 2.532224 2.204689 10 H 2.202799 2.920116 3.411931 3.301662 2.539076 11 H 2.171103 3.469603 3.889813 3.274194 2.534261 12 C 2.532225 2.916687 2.537151 1.546441 3.504531 13 H 3.301430 3.411509 2.919796 2.202778 4.196286 14 H 3.274428 3.889890 3.469605 2.171139 4.184634 15 C 3.453662 3.256484 3.256377 3.453533 3.992154 16 C 2.609031 2.897047 2.511996 1.661857 3.557026 17 C 1.661991 2.512064 2.896994 2.608956 2.277456 18 H 3.546657 2.898169 2.898073 3.546566 4.063061 19 H 3.444241 3.930238 3.465034 2.276108 4.347209 20 H 2.276176 3.465057 3.930176 3.444165 2.562338 21 H 4.436057 4.336072 4.335961 4.435914 4.867497 22 O 2.581276 2.937714 3.425593 3.562792 2.859897 23 O 3.562890 3.425656 2.937585 2.581112 4.394424 6 7 8 9 10 6 H 0.000000 7 H 2.592500 0.000000 8 H 4.305484 2.462649 0.000000 9 C 3.420096 3.961842 3.504529 0.000000 10 H 3.601285 4.357237 4.196525 1.103327 0.000000 11 H 4.310462 4.955241 4.184392 1.106497 1.761907 12 C 3.961742 3.420018 2.204686 1.542528 2.190075 13 H 4.356740 3.600951 2.539128 2.190069 2.320268 14 H 4.955308 4.310400 2.534183 2.186185 2.907103 15 C 3.611826 3.611635 3.991996 4.614817 5.518318 16 C 3.832606 3.265758 2.277339 2.977463 4.019360 17 C 3.265859 3.832519 3.556961 2.543977 3.543257 18 H 3.013567 3.013387 4.062947 4.806568 5.563286 19 H 4.903010 4.170513 2.562278 3.451220 4.522405 20 H 4.170570 4.902921 4.347153 2.820794 3.808402 21 H 4.613246 4.613040 4.867313 5.587252 6.527738 22 O 3.304412 4.112990 4.394313 3.849332 4.736318 23 O 4.113108 3.304202 2.859696 4.287923 5.272716 11 12 13 14 15 11 H 0.000000 12 C 2.186178 0.000000 13 H 2.907310 1.103330 0.000000 14 H 2.304698 1.106491 1.761916 0.000000 15 C 5.008880 4.614837 5.518166 5.009196 0.000000 16 C 3.294391 2.544020 3.543260 2.697947 2.364467 17 C 2.697626 2.977574 4.019361 3.294834 2.364462 18 H 5.399289 4.806555 5.563036 5.399527 1.098766 19 H 3.500815 2.820919 3.808612 2.520057 3.150608 20 H 2.519636 3.451352 4.522492 3.501335 3.150633 21 H 5.859424 5.587283 6.527619 5.859774 1.098553 22 O 4.064482 4.287996 5.272629 4.675015 1.443093 23 O 4.674616 3.849335 4.736222 4.064752 1.443089 16 17 18 19 20 16 C 0.000000 17 C 1.551795 0.000000 18 H 2.944568 2.944553 0.000000 19 H 1.099738 2.277560 3.888346 0.000000 20 H 2.277575 1.099732 3.888344 2.563417 0.000000 21 H 3.171727 3.171726 1.862492 3.716003 3.716046 22 O 2.385410 1.448971 2.083836 3.167150 2.024734 23 O 1.448987 2.385420 2.083836 2.024744 3.167202 21 22 23 21 H 0.000000 22 O 2.060877 0.000000 23 O 2.060875 2.313879 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0137327 1.1307324 1.0319943 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4625058789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.101539301982 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029989385 0.007772472 -0.020348917 2 6 0.000493477 0.000639996 -0.000975918 3 6 0.000490805 -0.000638219 -0.000971758 4 6 0.029960686 -0.007762616 -0.020328974 5 1 0.001356222 0.000427470 -0.000819233 6 1 -0.003709126 -0.000705218 0.000266382 7 1 -0.003709092 0.000705552 0.000267126 8 1 0.001354538 -0.000426806 -0.000818018 9 6 0.005236020 0.000193949 0.000232700 10 1 0.001838085 -0.000364001 0.002220385 11 1 -0.001530915 -0.000151102 0.000197229 12 6 0.005240466 -0.000193837 0.000230955 13 1 0.001838143 0.000363958 0.002217776 14 1 -0.001528190 0.000150943 0.000197604 15 6 -0.006513299 -0.000000967 -0.001591097 16 6 -0.022621174 0.005458289 0.021793817 17 6 -0.022638292 -0.005468184 0.021806929 18 1 -0.000251894 0.000000197 -0.000083564 19 1 0.000027467 -0.002005389 0.000164753 20 1 0.000027838 0.002005166 0.000164987 21 1 -0.000587120 -0.000000213 -0.000323695 22 8 -0.007383239 0.001982640 -0.001747770 23 8 -0.007380790 -0.001984081 -0.001751696 ------------------------------------------------------------------- Cartesian Forces: Max 0.029989385 RMS 0.008571907 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 = 0.000006558 at pt 19 Maximum DWI gradient std dev = 0.002174677 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35176 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831997 -1.299511 0.118453 2 6 0 -0.624669 -0.670694 1.471290 3 6 0 -0.624557 0.670640 1.471287 4 6 0 -0.831858 1.299502 0.118457 5 1 0 -0.828144 -2.403101 0.161415 6 1 0 -0.394428 -1.300952 2.317160 7 1 0 -0.394204 1.300868 2.317147 8 1 0 -0.827926 2.403097 0.161458 9 6 0 -2.112654 -0.771108 -0.578062 10 1 0 -3.021129 -1.162272 -0.089706 11 1 0 -2.139386 -1.153440 -1.615567 12 6 0 -2.112679 0.771234 -0.577876 13 1 0 -3.021017 1.162239 -0.089127 14 1 0 -2.139735 1.153831 -1.615269 15 6 0 2.341377 -0.000027 0.315994 16 6 0 0.406076 0.778376 -0.800154 17 6 0 0.406067 -0.778393 -0.800165 18 1 0 2.192031 -0.000060 1.404621 19 1 0 0.380676 1.269169 -1.786302 20 1 0 0.380621 -1.269185 -1.786309 21 1 0 3.385890 -0.000019 -0.024725 22 8 0 1.697281 -1.156174 -0.257004 23 8 0 1.697283 1.156148 -0.256937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506175 0.000000 3 C 2.398892 1.341334 0.000000 4 C 2.599012 2.398907 1.506184 0.000000 5 H 1.104433 2.181378 3.347401 3.702854 0.000000 6 H 2.241825 1.079690 2.157691 3.433365 2.459691 7 H 3.433349 2.157694 1.079689 2.241825 4.307537 8 H 3.702860 3.347411 2.181380 1.104440 4.806198 9 C 1.550621 2.534566 2.914258 2.532390 2.204584 10 H 2.203285 2.901961 3.397031 3.300995 2.532174 11 H 2.176564 3.472189 3.892383 3.276186 2.537454 12 C 2.532391 2.914174 2.534501 1.550628 3.503282 13 H 3.300774 3.396620 2.901652 2.203259 4.193222 14 H 3.276409 3.892449 3.472184 2.176595 4.186722 15 C 3.434819 3.252988 3.252885 3.434708 3.980518 16 C 2.587330 2.884735 2.496648 1.627236 3.545379 17 C 1.627337 2.496702 2.884679 2.587270 2.255569 18 H 3.533772 2.896204 2.896109 3.533693 4.054827 19 H 3.420056 3.922460 3.461303 2.258155 4.329020 20 H 2.258203 3.461322 3.922401 3.419998 2.557442 21 H 4.415852 4.332718 4.332611 4.415728 4.854640 22 O 2.561008 2.934986 3.422742 3.545117 2.847398 23 O 3.545199 3.422803 2.934862 2.560864 4.384183 6 7 8 9 10 6 H 0.000000 7 H 2.601820 0.000000 8 H 4.307545 2.459678 0.000000 9 C 3.408129 3.953276 3.503283 0.000000 10 H 3.565360 4.331366 4.193456 1.103100 0.000000 11 H 4.304995 4.953335 4.186491 1.106033 1.762329 12 C 3.953172 3.408052 2.204581 1.542343 2.191355 13 H 4.330876 3.565041 2.532226 2.191349 2.324510 14 H 4.953387 4.304926 2.537374 2.186760 2.910074 15 C 3.630661 3.630475 3.980373 4.607851 5.501989 16 C 3.831717 3.260523 2.255477 2.965506 4.002073 17 C 3.260609 3.831630 3.545325 2.528504 3.521049 18 H 3.035592 3.035413 4.054721 4.801652 5.546241 19 H 4.903540 4.176091 2.557398 3.440823 4.512496 20 H 4.176142 4.903455 4.328976 2.815024 3.802867 21 H 4.633320 4.633118 4.854470 5.579851 6.511908 22 O 3.320019 4.127665 4.384084 3.842780 4.721379 23 O 4.127780 3.319815 2.847212 4.281712 5.259891 11 12 13 14 15 11 H 0.000000 12 C 2.186753 0.000000 13 H 2.910268 1.103103 0.000000 14 H 2.307271 1.106027 1.762338 0.000000 15 C 5.013834 4.607870 5.501841 5.014133 0.000000 16 C 3.297908 2.528554 3.521062 2.699358 2.365816 17 C 2.699050 2.965609 4.002065 3.298331 2.365817 18 H 5.404905 4.801637 5.545998 5.405126 1.098823 19 H 3.499842 2.815147 3.803071 2.528838 3.142429 20 H 2.528436 3.440955 4.512581 3.500351 3.142452 21 H 5.864284 5.579880 6.511792 5.864616 1.098679 22 O 4.070100 4.281782 5.259805 4.680138 1.442172 23 O 4.679755 3.842781 4.721286 4.070353 1.442168 16 17 18 19 20 16 C 0.000000 17 C 1.556769 0.000000 18 H 2.942215 2.942202 0.000000 19 H 1.101822 2.272800 3.882517 0.000000 20 H 2.272808 1.101819 3.882514 2.538354 0.000000 21 H 3.175921 3.175928 1.862344 3.707466 3.707505 22 O 2.388452 1.450854 2.083836 3.155073 2.021172 23 O 1.450865 2.388469 2.083835 2.021184 3.155125 21 22 23 21 H 0.000000 22 O 2.059622 0.000000 23 O 2.059621 2.312322 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202692 1.1368215 1.0364492 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9534404765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106507881828 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022847360 0.004915683 -0.014443104 2 6 -0.000223549 0.000326129 -0.001369183 3 6 -0.000227043 -0.000324271 -0.001364081 4 6 0.022821647 -0.004906113 -0.014424863 5 1 0.001268729 0.000256728 -0.000714880 6 1 -0.003305035 -0.000532856 0.000139435 7 1 -0.003305093 0.000533019 0.000140334 8 1 0.001267184 -0.000256104 -0.000713764 9 6 0.005536941 0.000098473 0.000655423 10 1 0.001703405 -0.000219534 0.002026917 11 1 -0.001309817 -0.000197467 0.000278918 12 6 0.005539918 -0.000098322 0.000653489 13 1 0.001703047 0.000219442 0.002024182 14 1 -0.001307196 0.000197203 0.000279081 15 6 -0.006171457 -0.000001187 -0.001362410 16 6 -0.015612725 0.002947894 0.015522967 17 6 -0.015626440 -0.002956131 0.015533942 18 1 -0.000279759 0.000000198 -0.000076348 19 1 -0.000153043 -0.001616865 0.000130206 20 1 -0.000152820 0.001616455 0.000130573 21 1 -0.000560509 -0.000000260 -0.000291417 22 8 -0.007228239 0.001539361 -0.001375497 23 8 -0.007225506 -0.001541476 -0.001379921 ------------------------------------------------------------------- Cartesian Forces: Max 0.022847360 RMS 0.006330245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006688 at pt 19 Maximum DWI gradient std dev = 0.003328589 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60942 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816270 -1.296693 0.109015 2 6 0 -0.625246 -0.670485 1.470050 3 6 0 -0.625137 0.670432 1.470051 4 6 0 -0.816150 1.296692 0.109032 5 1 0 -0.816462 -2.401519 0.155215 6 1 0 -0.424021 -1.305686 2.318962 7 1 0 -0.423798 1.305603 2.318958 8 1 0 -0.816259 2.401521 0.155269 9 6 0 -2.108033 -0.771077 -0.577255 10 1 0 -3.006092 -1.163681 -0.071115 11 1 0 -2.150762 -1.155627 -1.612737 12 6 0 -2.108057 0.771204 -0.577070 13 1 0 -3.005984 1.163647 -0.070564 14 1 0 -2.151086 1.156014 -1.612438 15 6 0 2.336535 -0.000028 0.315011 16 6 0 0.396147 0.779897 -0.790177 17 6 0 0.396128 -0.779919 -0.790181 18 1 0 2.189108 -0.000058 1.403946 19 1 0 0.378734 1.255814 -1.785972 20 1 0 0.378682 -1.255835 -1.785975 21 1 0 3.380653 -0.000022 -0.027302 22 8 0 1.693002 -1.155417 -0.257713 23 8 0 1.693005 1.155391 -0.257649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510312 0.000000 3 C 2.399695 1.340918 0.000000 4 C 2.593385 2.399708 1.510317 0.000000 5 H 1.105792 2.182162 3.346982 3.698499 0.000000 6 H 2.244506 1.079177 2.160125 3.436557 2.456962 7 H 3.436543 2.160128 1.079177 2.244503 4.310305 8 H 3.698503 3.346992 2.182165 1.105796 4.803040 9 C 1.554313 2.529868 2.910050 2.532907 2.205223 10 H 2.201240 2.878690 3.377590 3.298747 2.525460 11 H 2.182934 3.473635 3.894305 3.280175 2.541311 12 C 2.532908 2.909964 2.529805 1.554315 3.502946 13 H 3.298540 3.377194 2.878400 2.201210 4.189915 14 H 3.280382 3.894357 3.473622 2.182957 4.190688 15 C 3.415254 3.248965 3.248867 3.415163 3.966622 16 C 2.567242 2.873235 2.482667 1.595406 3.533496 17 C 1.595469 2.482705 2.873178 2.567200 2.234668 18 H 3.520001 2.893861 2.893770 3.519935 4.044725 19 H 3.396220 3.914114 3.457183 2.240639 4.309617 20 H 2.240663 3.457196 3.914060 3.396185 2.551310 21 H 4.394781 4.328834 4.328732 4.394680 4.839037 22 O 2.539861 2.931654 3.419453 3.527490 2.832082 23 O 3.527552 3.419511 2.931538 2.539741 4.372584 6 7 8 9 10 6 H 0.000000 7 H 2.611289 0.000000 8 H 4.310313 2.456952 0.000000 9 C 3.392606 3.941738 3.502949 0.000000 10 H 3.521324 4.298611 4.190141 1.103098 0.000000 11 H 4.296791 4.949575 4.190471 1.105409 1.763025 12 C 3.941630 3.392534 2.205220 1.542281 2.192313 13 H 4.298136 3.521030 2.525516 2.192307 2.327327 14 H 4.949609 4.296717 2.541228 2.187953 2.913365 15 C 3.652565 3.652385 3.966493 4.598352 5.481501 16 C 3.832633 3.258128 2.234605 2.953265 3.983689 17 C 3.258197 3.832548 3.533456 2.513213 3.498491 18 H 3.061105 3.060928 4.044627 4.794273 5.524485 19 H 4.904710 4.182940 2.551288 3.428309 4.500194 20 H 4.182981 4.904632 4.309590 2.807089 3.795516 21 H 4.656742 4.656548 4.838885 5.569798 6.492036 22 O 3.338206 4.144478 4.372499 3.833757 4.702805 23 O 4.144589 3.338012 2.831916 4.273327 5.243511 11 12 13 14 15 11 H 0.000000 12 C 2.187946 0.000000 13 H 2.913544 1.103101 0.000000 14 H 2.311641 1.105404 1.763033 0.000000 15 C 5.018711 4.598370 5.481361 5.018988 0.000000 16 C 3.302969 2.513271 3.498515 2.702957 2.365339 17 C 2.702667 2.953361 3.983675 3.303368 2.365345 18 H 5.410194 4.794257 5.524253 5.410394 1.098869 19 H 3.499059 2.807209 3.795713 2.537729 3.134367 20 H 2.537349 3.428442 4.500277 3.499552 3.134388 21 H 5.869036 5.569827 6.491928 5.869345 1.098799 22 O 4.075612 4.273395 5.243429 4.685617 1.441205 23 O 4.685255 3.833758 4.702719 4.075843 1.441202 16 17 18 19 20 16 C 0.000000 17 C 1.559815 0.000000 18 H 2.938914 2.938903 0.000000 19 H 1.103815 2.266299 3.876886 0.000000 20 H 2.266301 1.103815 3.876882 2.511650 0.000000 21 H 3.177660 3.177673 1.862323 3.698859 3.698895 22 O 2.389726 1.451345 2.083767 3.142756 2.018194 23 O 1.451352 2.389749 2.083765 2.018208 3.142807 21 22 23 21 H 0.000000 22 O 2.058201 0.000000 23 O 2.058201 2.310808 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265586 1.1437136 1.0414688 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4938031746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.110040158961 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014853166 0.001838370 -0.008219895 2 6 -0.001073569 0.000061820 -0.001395606 3 6 -0.001077797 -0.000059987 -0.001390005 4 6 0.014834517 -0.001830822 -0.008206179 5 1 0.001078016 0.000067251 -0.000531928 6 1 -0.002708962 -0.000295490 0.000029662 7 1 -0.002709213 0.000295490 0.000030646 8 1 0.001076742 -0.000066776 -0.000531002 9 6 0.005376602 -0.000053539 0.001241833 10 1 0.001420314 -0.000040612 0.001660514 11 1 -0.000984582 -0.000213692 0.000354943 12 6 0.005378233 0.000053659 0.001239431 13 1 0.001419582 0.000040577 0.001657875 14 1 -0.000982258 0.000213303 0.000354789 15 6 -0.005423896 -0.000001314 -0.001004723 16 6 -0.008244759 0.000749239 0.008403825 17 6 -0.008251965 -0.000754125 0.008409997 18 1 -0.000304555 0.000000175 -0.000061794 19 1 -0.000209946 -0.001136524 0.000015682 20 1 -0.000209723 0.001136099 0.000015954 21 1 -0.000492545 -0.000000281 -0.000224290 22 8 -0.006383054 0.000906751 -0.000922419 23 8 -0.006380350 -0.000909571 -0.000927311 ------------------------------------------------------------------- Cartesian Forces: Max 0.014853166 RMS 0.003948695 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 = 0.000005907 at pt 28 Maximum DWI gradient std dev = 0.006051080 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86660 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800961 -1.295991 0.101464 2 6 0 -0.627495 -0.670420 1.468228 3 6 0 -0.627392 0.670369 1.468237 4 6 0 -0.800861 1.295997 0.101497 5 1 0 -0.801129 -2.401758 0.148576 6 1 0 -0.461384 -1.309716 2.321243 7 1 0 -0.461168 1.309632 2.321255 8 1 0 -0.800944 2.401765 0.148642 9 6 0 -2.101021 -0.771255 -0.574962 10 1 0 -2.987623 -1.163170 -0.047740 11 1 0 -2.163370 -1.159160 -1.607325 12 6 0 -2.101043 0.771381 -0.574781 13 1 0 -2.987525 1.163135 -0.047230 14 1 0 -2.163660 1.159539 -1.607029 15 6 0 2.329885 -0.000030 0.314001 16 6 0 0.389188 0.780029 -0.783463 17 6 0 0.389164 -0.780055 -0.783462 18 1 0 2.183868 -0.000056 1.403158 19 1 0 0.375738 1.242320 -1.787591 20 1 0 0.375691 -1.242345 -1.787592 21 1 0 3.373558 -0.000027 -0.029986 22 8 0 1.687265 -1.154923 -0.258393 23 8 0 1.687271 1.154893 -0.258334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513100 0.000000 3 C 2.400993 1.340789 0.000000 4 C 2.591989 2.401001 1.513103 0.000000 5 H 1.106770 2.183841 3.348082 3.698055 0.000000 6 H 2.245644 1.078855 2.162386 3.439805 2.455293 7 H 3.439797 2.162389 1.078855 2.245641 4.313991 8 H 3.698057 3.348090 2.183846 1.106772 4.803523 9 C 1.556617 2.521125 2.902503 2.534076 2.207207 10 H 2.195767 2.848011 3.351230 3.294192 2.520594 11 H 2.189713 3.472291 3.894289 3.286990 2.546161 12 C 2.534078 2.902416 2.521066 1.556614 3.504545 13 H 3.294006 3.350862 2.847751 2.195739 4.186541 14 H 3.287176 3.894323 3.472271 2.189726 4.197794 15 C 3.395127 3.244651 3.244562 3.395057 3.949546 16 C 2.551355 2.864883 2.472976 1.570221 3.522686 17 C 1.570249 2.472999 2.864832 2.551334 2.217073 18 H 3.504720 2.890915 2.890829 3.504666 4.031422 19 H 3.375822 3.907097 3.454535 2.226189 4.291044 20 H 2.226190 3.454540 3.907054 3.375813 2.545170 21 H 4.373033 4.324639 4.324547 4.372956 4.819566 22 O 2.518068 2.928152 3.416222 3.511026 2.812886 23 O 3.511066 3.416273 2.928050 2.517973 4.359756 6 7 8 9 10 6 H 0.000000 7 H 2.619348 0.000000 8 H 4.313999 2.455290 0.000000 9 C 3.371402 3.925211 3.504549 0.000000 10 H 3.466330 4.255568 4.186752 1.103460 0.000000 11 H 4.284049 4.942284 4.197597 1.104596 1.764006 12 C 3.925099 3.371339 2.207205 1.542636 2.192324 13 H 4.255120 3.466073 2.520656 2.192317 2.326305 14 H 4.942295 4.283972 2.546076 2.190217 2.916380 15 C 3.679060 3.678893 3.949436 4.584536 5.455240 16 C 3.837930 3.262339 2.217039 2.941274 3.964866 17 C 3.262387 3.837854 3.522663 2.498913 3.477176 18 H 3.091189 3.091019 4.031334 4.782048 5.495659 19 H 4.908786 4.193752 2.545170 3.414570 4.486163 20 H 4.193776 4.908721 4.291039 2.797588 3.787511 21 H 4.685120 4.684940 4.819437 5.555430 6.466672 22 O 3.360829 4.164658 4.359689 3.820802 4.679639 23 O 4.164761 3.360657 2.812744 4.261625 5.222298 11 12 13 14 15 11 H 0.000000 12 C 2.190211 0.000000 13 H 2.916536 1.103463 0.000000 14 H 2.318700 1.104591 1.764011 0.000000 15 C 5.022392 4.584553 5.455116 5.022639 0.000000 16 C 3.309797 2.498974 3.477211 2.709118 2.362038 17 C 2.708856 2.941366 3.964852 3.310166 2.362046 18 H 5.413411 4.782031 5.495448 5.413584 1.098901 19 H 3.499525 2.797702 3.787699 2.547155 3.127109 20 H 2.546811 3.414706 4.486248 3.499994 3.127125 21 H 5.872748 5.555460 6.466577 5.873027 1.098900 22 O 4.080077 4.261693 5.222226 4.690967 1.440268 23 O 4.690635 3.820804 4.679567 4.080278 1.440266 16 17 18 19 20 16 C 0.000000 17 C 1.560084 0.000000 18 H 2.934403 2.934395 0.000000 19 H 1.105516 2.257976 3.872171 0.000000 20 H 2.257976 1.105518 3.872167 2.484665 0.000000 21 H 3.175324 3.175340 1.862596 3.690464 3.690493 22 O 2.388460 1.449583 2.083527 3.131345 2.016512 23 O 1.449587 2.388486 2.083524 2.016528 3.131393 21 22 23 21 H 0.000000 22 O 2.056584 0.000000 23 O 2.056586 2.309815 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0314143 1.1515962 1.0471447 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0621346127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000579 0.000000 0.000476 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112165309566 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007467059 -0.000584315 -0.002948721 2 6 -0.001928819 -0.000132211 -0.000934991 3 6 -0.001933362 0.000133691 -0.000929995 4 6 0.007457898 0.000588376 -0.002941155 5 1 0.000767473 -0.000076311 -0.000277822 6 1 -0.001870692 -0.000004068 -0.000069840 7 1 -0.001871235 0.000003953 -0.000068995 8 1 0.000766640 0.000076555 -0.000277195 9 6 0.004401885 -0.000227725 0.001888705 10 1 0.000955921 0.000121767 0.001077136 11 1 -0.000551532 -0.000162429 0.000394725 12 6 0.004402842 0.000227611 0.001885422 13 1 0.000955033 -0.000121556 0.001075021 14 1 -0.000549772 0.000161942 0.000394139 15 6 -0.004074655 -0.000001168 -0.000471814 16 6 -0.002237062 -0.000414184 0.001725735 17 6 -0.002237152 0.000413569 0.001725888 18 1 -0.000313756 0.000000118 -0.000035099 19 1 -0.000135078 -0.000566698 -0.000119172 20 1 -0.000134718 0.000566584 -0.000119219 21 1 -0.000358642 -0.000000235 -0.000097533 22 8 -0.004490248 0.000127824 -0.000435082 23 8 -0.004488027 -0.000131090 -0.000440138 ------------------------------------------------------------------- Cartesian Forces: Max 0.007467059 RMS 0.001988828 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 = 0.000003541 at pt 33 Maximum DWI gradient std dev = 0.012510991 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25523 NET REACTION COORDINATE UP TO THIS POINT = 4.12183 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787549 -1.298467 0.097324 2 6 0 -0.633366 -0.670518 1.466338 3 6 0 -0.633275 0.670470 1.466357 4 6 0 -0.787465 1.298481 0.097371 5 1 0 -0.782722 -2.404612 0.143615 6 1 0 -0.504082 -1.310906 2.324745 7 1 0 -0.503886 1.310819 2.324778 8 1 0 -0.782555 2.404624 0.143697 9 6 0 -2.091593 -0.771858 -0.569405 10 1 0 -2.968776 -1.159698 -0.022588 11 1 0 -2.173920 -1.163132 -1.598187 12 6 0 -2.091613 0.771984 -0.569235 13 1 0 -2.968692 1.159671 -0.022138 14 1 0 -2.174165 1.163493 -1.597906 15 6 0 2.321423 -0.000032 0.313647 16 6 0 0.387110 0.779233 -0.784307 17 6 0 0.387089 -0.779257 -0.784310 18 1 0 2.174115 -0.000053 1.402672 19 1 0 0.373650 1.233338 -1.793093 20 1 0 0.373615 -1.233358 -1.793100 21 1 0 3.365224 -0.000032 -0.030103 22 8 0 1.680982 -1.155273 -0.258973 23 8 0 1.680992 1.155236 -0.258924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514031 0.000000 3 C 2.403075 1.340988 0.000000 4 C 2.596948 2.403076 1.514033 0.000000 5 H 1.107123 2.186088 3.350837 3.703384 0.000000 6 H 2.245420 1.078737 2.163185 3.442441 2.455842 7 H 3.442439 2.163187 1.078737 2.245420 4.317365 8 H 3.703385 3.350841 2.186094 1.107124 4.809236 9 C 1.556399 2.506181 2.889867 2.536068 2.210753 10 H 2.188924 2.812532 3.319795 3.288640 2.521164 11 H 2.194333 3.465153 3.889360 3.294953 2.551583 12 C 2.536071 2.889784 2.506131 1.556395 3.508862 13 H 3.288480 3.319473 2.812314 2.188905 4.184501 14 H 3.295111 3.889376 3.465130 2.194339 4.207182 15 C 3.376157 3.241763 3.241690 3.376106 3.930220 16 C 2.544393 2.865057 2.473561 1.557755 3.516591 17 C 1.557765 2.473574 2.865022 2.544392 2.207098 18 H 3.487300 2.887131 2.887056 3.487256 4.013727 19 H 3.366318 3.906742 3.457562 2.219523 4.280503 20 H 2.219515 3.457562 3.906719 3.366333 2.541617 21 H 4.352895 4.321760 4.321685 4.352839 4.797670 22 O 2.498219 2.927096 3.415536 3.498730 2.791552 23 O 3.498752 3.415576 2.927016 2.498148 4.347924 6 7 8 9 10 6 H 0.000000 7 H 2.621724 0.000000 8 H 4.317369 2.455846 0.000000 9 C 3.344678 3.903159 3.508865 0.000000 10 H 3.406986 4.205860 4.184687 1.104028 0.000000 11 H 4.266098 4.929412 4.207011 1.103751 1.764744 12 C 3.903050 3.344627 2.210751 1.543842 2.190806 13 H 4.205462 3.406777 2.521231 2.190800 2.319368 14 H 4.929403 4.266027 2.551503 2.193220 2.917232 15 C 3.707611 3.707472 3.930131 4.566203 5.426241 16 C 3.850857 3.277631 2.207080 2.931900 3.949891 17 C 3.277660 3.850802 3.516584 2.487992 3.462194 18 H 3.121104 3.120954 4.013650 4.762461 5.461270 19 H 4.919367 4.211049 2.541629 3.405238 4.475837 20 H 4.211058 4.919326 4.280517 2.790639 3.783083 21 H 4.715424 4.715274 4.797567 5.537456 6.439289 22 O 3.387377 4.187006 4.347875 3.804694 4.655765 23 O 4.187093 3.387243 2.791440 4.247645 5.199530 11 12 13 14 15 11 H 0.000000 12 C 2.193215 0.000000 13 H 2.917363 1.104030 0.000000 14 H 2.326625 1.103747 1.764747 0.000000 15 C 5.021556 4.566222 5.426139 5.021767 0.000000 16 C 3.315729 2.488047 3.462231 2.714725 2.356761 17 C 2.714503 2.931991 3.949888 3.316057 2.356767 18 H 5.409557 4.762446 5.461090 5.409699 1.098942 19 H 3.503022 2.790734 3.783247 2.556235 3.123040 20 H 2.555945 3.405377 4.475926 3.503452 3.123049 21 H 5.873143 5.537486 6.439214 5.873383 1.098947 22 O 4.080910 4.247712 5.199473 4.693780 1.439666 23 O 4.693485 3.804698 4.655711 4.081075 1.439665 16 17 18 19 20 16 C 0.000000 17 C 1.558490 0.000000 18 H 2.929769 2.929762 0.000000 19 H 1.106364 2.251302 3.869863 0.000000 20 H 2.251304 1.106367 3.869858 2.466696 0.000000 21 H 3.169423 3.169433 1.863219 3.684950 3.684967 22 O 2.385873 1.446211 2.082972 3.125396 2.017140 23 O 1.446214 2.385891 2.082970 2.017156 3.125430 21 22 23 21 H 0.000000 22 O 2.055148 0.000000 23 O 2.055151 2.310509 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322593 1.1593693 1.0526071 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5227757466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000621 0.000000 0.000614 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113277099187 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003208794 -0.000957686 -0.000593527 2 6 -0.002084410 -0.000168382 -0.000247379 3 6 -0.002088450 0.000168940 -0.000244280 4 6 0.003205430 0.000959102 -0.000589862 5 1 0.000422505 -0.000071584 -0.000071402 6 1 -0.000988874 0.000159836 -0.000141015 7 1 -0.000989601 -0.000160051 -0.000140639 8 1 0.000422086 0.000071675 -0.000071040 9 6 0.002528580 -0.000249589 0.001961731 10 1 0.000452702 0.000117637 0.000482502 11 1 -0.000177553 -0.000044701 0.000316273 12 6 0.002529862 0.000249167 0.001957806 13 1 0.000452013 -0.000117160 0.000481195 14 1 -0.000176424 0.000044253 0.000315367 15 6 -0.002376869 -0.000000715 0.000122184 16 6 0.000042097 -0.000202100 -0.001409843 17 6 0.000043779 0.000203746 -0.001412194 18 1 -0.000285177 0.000000067 -0.000000610 19 1 -0.000017200 -0.000113899 -0.000151268 20 1 -0.000016824 0.000114206 -0.000151514 21 1 -0.000180705 -0.000000131 0.000068450 22 8 -0.001963794 -0.000290331 -0.000238327 23 8 -0.001961967 0.000287701 -0.000242610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003208794 RMS 0.001036274 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 = 0.000000572 at pt 24 Maximum DWI gradient std dev = 0.022095286 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37501 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776194 -1.301479 0.095348 2 6 0 -0.642615 -0.670629 1.465384 3 6 0 -0.642543 0.670579 1.465414 4 6 0 -0.776123 1.301497 0.095409 5 1 0 -0.764733 -2.407613 0.141309 6 1 0 -0.544093 -1.309944 2.328474 7 1 0 -0.543940 1.309850 2.328529 8 1 0 -0.764586 2.407628 0.141410 9 6 0 -2.083066 -0.772651 -0.560720 10 1 0 -2.954270 -1.156694 -0.001204 11 1 0 -2.180166 -1.164830 -1.587250 12 6 0 -2.083079 0.772776 -0.560571 13 1 0 -2.954199 1.156690 -0.000834 14 1 0 -2.180351 1.165158 -1.587005 15 6 0 2.312401 -0.000035 0.315776 16 6 0 0.388228 0.778963 -0.791561 17 6 0 0.388212 -0.778977 -0.791575 18 1 0 2.156999 -0.000050 1.403780 19 1 0 0.374092 1.231811 -1.800923 20 1 0 0.374074 -1.231809 -1.800946 21 1 0 3.358439 -0.000039 -0.021074 22 8 0 1.677145 -1.156035 -0.260586 23 8 0 1.677163 1.155992 -0.260551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514204 0.000000 3 C 2.404986 1.341208 0.000000 4 C 2.602976 2.404981 1.514204 0.000000 5 H 1.107147 2.187510 3.353126 3.709411 0.000000 6 H 2.245171 1.078590 2.162646 3.443841 2.457081 7 H 3.443846 2.162649 1.078590 2.245173 4.318820 8 H 3.709412 3.353125 2.187515 1.107147 4.815241 9 C 1.554992 2.488052 2.874585 2.537853 2.214485 10 H 2.185017 2.780447 3.291501 3.285782 2.525703 11 H 2.195666 3.453530 3.879661 3.299310 2.556536 12 C 2.537856 2.874517 2.488012 1.554989 3.513622 13 H 3.285659 3.291247 2.780277 2.185005 4.185477 14 H 3.299434 3.879667 3.453509 2.195669 4.213754 15 C 3.358834 3.240897 3.240846 3.358798 3.910962 16 C 2.543763 2.873631 2.483581 1.554178 3.514802 17 C 1.554182 2.483587 2.873616 2.543775 2.202727 18 H 3.465448 2.879463 2.879405 3.465409 3.990828 19 H 3.366981 3.914298 3.466624 2.218992 4.279555 20 H 2.218986 3.466625 3.914294 3.367009 2.540029 21 H 4.336184 4.320611 4.320559 4.336146 4.777377 22 O 2.483288 2.931873 3.420022 3.490662 2.773218 23 O 3.490672 3.420053 2.931828 2.483242 4.338620 6 7 8 9 10 6 H 0.000000 7 H 2.619794 0.000000 8 H 4.318821 2.457090 0.000000 9 C 3.317312 3.879881 3.513624 0.000000 10 H 3.355568 4.161873 4.185624 1.104329 0.000000 11 H 4.246256 4.912698 4.213619 1.103176 1.764893 12 C 3.879791 3.317272 2.214484 1.545427 2.189685 13 H 4.161558 3.355404 2.525764 2.189681 2.313384 14 H 4.912682 4.246196 2.556470 2.194955 2.916283 15 C 3.731806 3.731710 3.910894 4.548111 5.401496 16 C 3.868769 3.299355 2.202718 2.927130 3.942553 17 C 3.299367 3.868741 3.514806 2.482045 3.455364 18 H 3.141143 3.141030 3.990758 4.736488 5.425576 19 H 4.935129 4.230986 2.540037 3.404937 4.474587 20 H 4.230986 4.935113 4.279579 2.790434 3.784519 21 H 4.739830 4.739726 4.777300 5.522510 6.417829 22 O 3.414794 4.209195 4.338588 3.791603 4.638673 23 O 4.209260 3.414719 2.773140 4.236636 5.183237 11 12 13 14 15 11 H 0.000000 12 C 2.194952 0.000000 13 H 2.916385 1.104331 0.000000 14 H 2.329987 1.103173 1.764894 0.000000 15 C 5.016115 4.548128 5.401419 5.016280 0.000000 16 C 3.317846 2.482086 3.455394 2.716519 2.352759 17 C 2.716348 2.927214 3.942561 3.318114 2.352760 18 H 5.395736 4.736475 5.425433 5.395841 1.099046 19 H 3.509098 2.790497 3.784638 2.564250 3.123284 20 H 2.564038 3.405068 4.474677 3.509459 3.123282 21 H 5.872460 5.522537 6.417774 5.872649 1.098937 22 O 4.079088 4.236695 5.183196 4.693356 1.439472 23 O 4.693115 3.791607 4.638639 4.079213 1.439471 16 17 18 19 20 16 C 0.000000 17 C 1.557940 0.000000 18 H 2.924882 2.924879 0.000000 19 H 1.106383 2.249945 3.868638 0.000000 20 H 2.249947 1.106384 3.868633 2.463620 0.000000 21 H 3.165856 3.165859 1.863778 3.686684 3.686683 22 O 2.384839 1.444116 2.082469 3.126083 2.019021 23 O 1.444117 2.384845 2.082468 2.019032 3.126092 21 22 23 21 H 0.000000 22 O 2.054371 0.000000 23 O 2.054372 2.312027 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299862 1.1649041 1.0565579 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7794198508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000579 0.000000 0.000713 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113819672273 A.U. after 10 cycles NFock= 9 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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001188617 -0.000246816 -0.000122240 2 6 -0.001128671 -0.000107061 0.000068804 3 6 -0.001131359 0.000106669 0.000070112 4 6 0.001187363 0.000247171 -0.000120441 5 1 0.000163939 -0.000002574 -0.000011400 6 1 -0.000396788 0.000115811 -0.000148153 7 1 -0.000397365 -0.000116152 -0.000148222 8 1 0.000163737 0.000002619 -0.000011175 9 6 0.000761722 -0.000108913 0.001075986 10 1 0.000150113 0.000027895 0.000169652 11 1 -0.000053659 0.000008228 0.000154235 12 6 0.000763202 0.000108425 0.001072566 13 1 0.000149652 -0.000027427 0.000168871 14 1 -0.000052930 -0.000008539 0.000153379 15 6 -0.001099540 -0.000000308 0.000534820 16 6 0.000224981 -0.000017646 -0.000968469 17 6 0.000225357 0.000019303 -0.000969938 18 1 -0.000228682 0.000000048 0.000010003 19 1 0.000011233 0.000005860 -0.000072842 20 1 0.000011390 -0.000005568 -0.000073006 21 1 -0.000065784 -0.000000078 0.000173663 22 8 -0.000224220 -0.000046261 -0.000501874 23 8 -0.000222310 0.000045314 -0.000504331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188617 RMS 0.000447792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032117310 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25505 NET REACTION COORDINATE UP TO THIS POINT = 4.63006 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768324 -1.302381 0.094294 2 6 0 -0.650775 -0.670683 1.465553 3 6 0 -0.650728 0.670621 1.465592 4 6 0 -0.768263 1.302400 0.094369 5 1 0 -0.752236 -2.408465 0.139984 6 1 0 -0.573904 -1.309590 2.330879 7 1 0 -0.573810 1.309475 2.330954 8 1 0 -0.752112 2.408480 0.140115 9 6 0 -2.079150 -0.773138 -0.552208 10 1 0 -2.945566 -1.155869 0.015848 11 1 0 -2.186368 -1.165207 -1.577411 12 6 0 -2.079143 0.773259 -0.552104 13 1 0 -2.945508 1.155920 0.016078 14 1 0 -2.186443 1.165470 -1.577242 15 6 0 2.300944 -0.000037 0.325925 16 6 0 0.390321 0.778986 -0.798054 17 6 0 0.390303 -0.778980 -0.798081 18 1 0 2.118437 -0.000045 1.410055 19 1 0 0.374191 1.232736 -1.806859 20 1 0 0.374182 -1.232696 -1.806902 21 1 0 3.354864 -0.000050 0.014475 22 8 0 1.679405 -1.154977 -0.267924 23 8 0 1.679441 1.154932 -0.267904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514335 0.000000 3 C 2.405624 1.341304 0.000000 4 C 2.604781 2.405619 1.514335 0.000000 5 H 1.107144 2.187993 3.353850 3.711180 0.000000 6 H 2.245030 1.078378 2.162373 3.444160 2.457509 7 H 3.444165 2.162375 1.078379 2.245033 4.319173 8 H 3.711180 3.353849 2.187995 1.107144 4.816945 9 C 1.554455 2.474290 2.862926 2.538571 2.216783 10 H 2.183576 2.757375 3.271713 3.284798 2.528854 11 H 2.196421 3.444159 3.871475 3.300751 2.559662 12 C 2.538575 2.862891 2.474268 1.554454 3.516111 13 H 3.284736 3.271582 2.757284 2.183571 4.186959 14 H 3.300816 3.871478 3.444146 2.196422 4.216495 15 C 3.342179 3.234373 3.234347 3.342154 3.893200 16 C 2.543783 2.882592 2.493917 1.553286 3.513573 17 C 1.553286 2.493915 2.882587 2.543793 2.200132 18 H 3.429387 2.849802 2.849764 3.429348 3.956555 19 H 3.368463 3.922020 3.474964 2.219172 4.279881 20 H 2.219172 3.474962 3.922025 3.368490 2.538034 21 H 4.324710 4.312832 4.312808 4.324689 4.762823 22 O 2.478771 2.944354 3.430366 3.487268 2.765953 23 O 3.487281 3.430401 2.944360 2.478758 4.333269 6 7 8 9 10 6 H 0.000000 7 H 2.619064 0.000000 8 H 4.319172 2.457515 0.000000 9 C 3.296322 3.862116 3.516110 0.000000 10 H 3.317797 4.130722 4.187036 1.104466 0.000000 11 H 4.230321 4.898949 4.216423 1.102840 1.764920 12 C 3.862072 3.296298 2.216783 1.546397 2.189702 13 H 4.130562 3.317707 2.528888 2.189700 2.311789 14 H 4.898940 4.230286 2.559628 2.195543 2.915960 15 C 3.741593 3.741547 3.893153 4.533655 5.381261 16 C 3.883568 3.316874 2.200129 2.927083 3.941350 17 C 3.316871 3.883557 3.513577 2.481670 3.454352 18 H 3.132335 3.132265 3.956488 4.697647 5.378091 19 H 4.948048 4.245714 2.538039 3.408308 4.477554 20 H 4.245705 4.948047 4.279904 2.793616 3.788013 21 H 4.745086 4.745040 4.762779 5.517908 6.405571 22 O 3.443121 4.231390 4.333244 3.788582 4.633668 23 O 4.231442 3.443121 2.765920 4.233827 5.177934 11 12 13 14 15 11 H 0.000000 12 C 2.195541 0.000000 13 H 2.916013 1.104467 0.000000 14 H 2.330677 1.102838 1.764919 0.000000 15 C 5.011614 4.533662 5.381217 5.011696 0.000000 16 C 3.320633 2.481688 3.454365 2.719598 2.349615 17 C 2.719514 2.927134 3.941360 3.320783 2.349615 18 H 5.367858 4.697632 5.378007 5.367901 1.099385 19 H 3.515571 2.793632 3.788061 2.571789 3.127439 20 H 2.571699 3.408398 4.477620 3.515785 3.127429 21 H 5.881917 5.517922 6.405541 5.882014 1.098976 22 O 4.081551 4.233856 5.177907 4.695058 1.439741 23 O 4.694926 3.788588 4.633659 4.081609 1.439741 16 17 18 19 20 16 C 0.000000 17 C 1.557966 0.000000 18 H 2.910158 2.910164 0.000000 19 H 1.106272 2.250532 3.861435 0.000000 20 H 2.250533 1.106272 3.861434 2.465432 0.000000 21 H 3.171060 3.171057 1.864510 3.704245 3.704227 22 O 2.383902 1.443685 2.083802 3.126193 2.019431 23 O 1.443684 2.383900 2.083804 2.019434 3.126177 21 22 23 21 H 0.000000 22 O 2.054451 0.000000 23 O 2.054450 2.309909 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281970 1.1668951 1.0586519 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8797926829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000819 0.000000 0.001003 Rot= 1.000000 0.000000 0.000157 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114007952443 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.95D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134132 0.000001962 0.000036491 2 6 -0.000106549 -0.000052226 0.000077328 3 6 -0.000107231 0.000051894 0.000077603 4 6 0.000134135 -0.000002010 0.000037081 5 1 0.000016252 0.000010223 0.000003680 6 1 -0.000052280 0.000052882 -0.000091626 7 1 -0.000052455 -0.000053178 -0.000091883 8 1 0.000016208 -0.000010184 0.000003768 9 6 0.000029645 -0.000021177 0.000182366 10 1 0.000027184 0.000005253 0.000016404 11 1 -0.000010176 0.000005590 0.000042351 12 6 0.000030660 0.000020667 0.000180615 13 1 0.000026774 -0.000004924 0.000016191 14 1 -0.000009856 -0.000005675 0.000041660 15 6 -0.000460046 0.000000063 0.000509696 16 6 0.000049748 0.000007129 -0.000129138 17 6 0.000049481 -0.000006349 -0.000129501 18 1 -0.000122370 0.000000043 -0.000158730 19 1 -0.000007293 0.000000551 -0.000007752 20 1 -0.000007295 -0.000000457 -0.000007816 21 1 -0.000187647 -0.000000023 0.000188051 22 8 0.000304075 0.000196706 -0.000398297 23 8 0.000304905 -0.000196760 -0.000398543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509696 RMS 0.000141589 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 = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.087538227 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24035 NET REACTION COORDINATE UP TO THIS POINT = 4.87041 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765522 -1.302366 0.094217 2 6 0 -0.649277 -0.670712 1.465617 3 6 0 -0.649245 0.670643 1.465657 4 6 0 -0.765467 1.302385 0.094296 5 1 0 -0.748800 -2.408432 0.139933 6 1 0 -0.575816 -1.309630 2.330993 7 1 0 -0.575754 1.309505 2.331071 8 1 0 -0.748696 2.408447 0.140079 9 6 0 -2.078456 -0.773218 -0.548215 10 1 0 -2.942951 -1.155838 0.022807 11 1 0 -2.189169 -1.165295 -1.572948 12 6 0 -2.078429 0.773333 -0.548158 13 1 0 -2.942901 1.155941 0.022905 14 1 0 -2.189142 1.165490 -1.572859 15 6 0 2.285197 -0.000041 0.342724 16 6 0 0.390629 0.779327 -0.801562 17 6 0 0.390604 -0.779304 -0.801598 18 1 0 2.064287 -0.000053 1.420021 19 1 0 0.372153 1.233587 -1.809934 20 1 0 0.372130 -1.233516 -1.809992 21 1 0 3.349339 -0.000058 0.068502 22 8 0 1.683255 -1.152366 -0.277105 23 8 0 1.683300 1.152323 -0.277074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514344 0.000000 3 C 2.405646 1.341355 0.000000 4 C 2.604751 2.405646 1.514344 0.000000 5 H 1.107136 2.187924 3.353827 3.711135 0.000000 6 H 2.244817 1.078187 2.162331 3.444038 2.457241 7 H 3.444038 2.162331 1.078187 2.244818 4.319037 8 H 3.711135 3.353827 2.187924 1.107136 4.816879 9 C 1.554513 2.471554 2.860604 2.538678 2.217082 10 H 2.183521 2.752815 3.267864 3.284723 2.529230 11 H 2.196588 3.442202 3.869774 3.300920 2.560080 12 C 2.538680 2.860599 2.471550 1.554513 3.516391 13 H 3.284713 3.267843 2.752800 2.183521 4.187186 14 H 3.300932 3.869775 3.442200 2.196588 4.216771 15 C 3.326363 3.212759 3.212747 3.326347 3.878996 16 C 2.544121 2.885154 2.496684 1.553289 3.513761 17 C 1.553289 2.496680 2.885148 2.544122 2.199723 18 H 3.385498 2.795584 2.795562 3.385469 3.918211 19 H 3.369147 3.924144 3.477018 2.219235 4.280516 20 H 2.219235 3.477015 3.924143 3.369159 2.537542 21 H 4.316103 4.288430 4.288420 4.316092 4.753958 22 O 2.481308 2.951233 3.435278 3.487116 2.768847 23 O 3.487131 3.435308 2.951253 2.481309 4.332203 6 7 8 9 10 6 H 0.000000 7 H 2.619135 0.000000 8 H 4.319038 2.457240 0.000000 9 C 3.291732 3.858255 3.516390 0.000000 10 H 3.309788 4.124272 4.187199 1.104452 0.000000 11 H 4.226640 4.895825 4.216759 1.102751 1.764854 12 C 3.858249 3.291728 2.217083 1.546551 2.189771 13 H 4.124246 3.309774 2.529236 2.189771 2.311779 14 H 4.895825 4.226634 2.560075 2.195618 2.915980 15 C 3.722046 3.722026 3.878968 4.520292 5.363930 16 C 3.887242 3.320900 2.199723 2.927620 3.941726 17 C 3.320895 3.887234 3.513761 2.482035 3.454564 18 H 3.084640 3.084602 3.918162 4.651242 5.325455 19 H 4.951148 4.248790 2.537548 3.409499 4.478638 20 H 4.248782 4.951145 4.280528 2.794517 3.788792 21 H 4.716003 4.715986 4.753936 5.517162 6.397720 22 O 3.454028 4.238693 4.332184 3.790478 4.635918 23 O 4.238730 3.454049 2.768839 4.234623 5.178777 11 12 13 14 15 11 H 0.000000 12 C 2.195617 0.000000 13 H 2.915990 1.104452 0.000000 14 H 2.330785 1.102750 1.764853 0.000000 15 C 5.004754 4.520289 5.363916 5.004761 0.000000 16 C 3.321438 2.482034 3.454563 2.720154 2.346529 17 C 2.720147 2.927633 3.941730 3.321469 2.346531 18 H 5.329872 4.651230 5.325428 5.329867 1.099714 19 H 3.517267 2.794506 3.788787 2.573145 3.132972 20 H 2.573149 3.409531 4.478665 3.517325 3.132966 21 H 5.892979 5.517161 6.397710 5.892991 1.098906 22 O 4.083508 4.234625 5.178765 4.695412 1.440270 23 O 4.695387 3.790478 4.635918 4.083508 1.440269 16 17 18 19 20 16 C 0.000000 17 C 1.558631 0.000000 18 H 2.888598 2.888605 0.000000 19 H 1.106123 2.251402 3.849389 0.000000 20 H 2.251402 1.106123 3.849391 2.467102 0.000000 21 H 3.180946 3.180945 1.864930 3.730153 3.730138 22 O 2.382724 1.444027 2.086445 3.124312 2.018756 23 O 1.444026 2.382723 2.086445 2.018754 3.124297 21 22 23 21 H 0.000000 22 O 2.055017 0.000000 23 O 2.055016 2.304689 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267758 1.1684857 1.0611207 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9866954041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000699 0.000000 0.000953 Rot= 1.000000 0.000000 0.000211 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056240250 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014689 -0.000001382 -0.000009784 2 6 0.000016850 -0.000008015 -0.000003214 3 6 0.000016746 0.000008118 -0.000003220 4 6 0.000014694 0.000001411 -0.000009784 5 1 0.000000656 0.000000625 -0.000000567 6 1 0.000001845 0.000000809 -0.000002576 7 1 0.000001826 -0.000000820 -0.000002602 8 1 0.000000649 -0.000000612 -0.000000570 9 6 -0.000000756 -0.000001713 0.000022565 10 1 0.000003674 0.000000760 0.000001695 11 1 -0.000000988 0.000000851 0.000005198 12 6 -0.000000688 0.000001536 0.000022374 13 1 0.000003546 -0.000000705 0.000001729 14 1 -0.000000982 -0.000000836 0.000005029 15 6 -0.000052992 -0.000000090 0.000038855 16 6 0.000032657 0.000007833 -0.000036584 17 6 0.000032595 -0.000007764 -0.000036634 18 1 0.000055365 -0.000000002 -0.000373435 19 1 -0.000004113 -0.000003668 -0.000000891 20 1 -0.000004135 0.000003685 -0.000000897 21 1 -0.000385189 -0.000000019 0.000096096 22 8 0.000127055 0.000216648 0.000143447 23 8 0.000126994 -0.000216651 0.000143771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385189 RMS 0.000083345 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 = 0.000000817 at pt 21 Maximum DWI gradient std dev = 0.424193661 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 = 0.25110 NET REACTION COORDINATE UP TO THIS POINT = 5.12151 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000350 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040955 -1.360609 0.299583 2 6 0 -0.639473 -0.709632 1.445247 3 6 0 -0.639360 0.709565 1.445229 4 6 0 -1.040759 1.360592 0.299556 5 1 0 -0.875852 -2.431168 0.184847 6 1 0 -0.165654 -1.246885 2.261736 7 1 0 -0.165400 1.246784 2.261658 8 1 0 -0.875452 2.431107 0.184769 9 6 0 -2.118238 -0.771105 -0.578379 10 1 0 -3.094117 -1.136083 -0.189972 11 1 0 -2.052417 -1.157186 -1.612077 12 6 0 -2.118306 0.771229 -0.578176 13 1 0 -3.094061 1.136025 -0.189281 14 1 0 -2.052918 1.157589 -1.611795 15 6 0 2.367088 -0.000031 0.324378 16 6 0 0.597383 0.692654 -0.971379 17 6 0 0.597394 -0.692635 -0.971401 18 1 0 2.200179 -0.000067 1.409449 19 1 0 0.242726 1.421158 -1.674874 20 1 0 0.242502 -1.421201 -1.674718 21 1 0 3.412598 -0.000016 -0.008073 22 8 0 1.711478 -1.164679 -0.247380 23 8 0 1.711467 1.164654 -0.247303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377499 0.000000 3 C 2.399876 1.419197 0.000000 4 C 2.721201 2.399889 1.377506 0.000000 5 H 1.089275 2.146665 3.392447 3.797077 0.000000 6 H 2.151541 1.086185 2.172274 3.378593 2.494068 7 H 3.378585 2.172289 1.086186 2.151522 4.283132 8 H 3.797062 3.392452 2.146672 1.089268 4.862275 9 C 1.509593 2.507107 2.911091 2.544772 2.209490 10 H 2.122628 2.980113 3.479386 3.269450 2.595849 11 H 2.172299 3.397638 3.850793 3.319187 2.497253 12 C 2.544776 2.911038 2.507041 1.509593 3.518700 13 H 3.269162 3.478956 2.979773 2.122603 4.217261 14 H 3.319452 3.850954 3.397685 2.172312 4.182414 15 C 3.669680 3.286228 3.286117 3.669514 4.055436 16 C 2.918114 3.055536 2.714740 2.178284 3.642190 17 C 2.178480 2.714833 3.055458 2.917981 2.555359 18 H 3.686167 2.927182 2.927088 3.686046 4.107539 19 H 3.644797 3.879910 3.319561 2.355711 4.421561 20 H 2.355588 3.319396 3.879679 3.644569 2.393477 21 H 4.666905 4.362909 4.362792 4.666720 4.933409 22 O 2.813085 2.932409 3.450240 3.775041 2.912918 23 O 3.775165 3.450304 2.932262 2.812862 4.450946 6 7 8 9 10 6 H 0.000000 7 H 2.493669 0.000000 8 H 4.283132 2.494045 0.000000 9 C 3.479253 3.993903 3.518675 0.000000 10 H 3.820869 4.501769 4.217553 1.111939 0.000000 11 H 4.309796 4.934139 4.182075 1.105406 1.762943 12 C 3.993837 3.479175 2.209517 1.542334 2.177326 13 H 4.501257 3.820527 2.596031 2.177332 2.272109 14 H 4.934319 4.309793 2.497182 2.189081 2.892509 15 C 3.423855 3.423609 4.055119 4.639793 5.601779 16 C 3.846695 3.367704 2.555022 3.109926 4.193095 17 C 3.367878 3.846541 3.641945 2.745047 3.799280 18 H 2.806798 2.806575 4.107305 4.816087 5.646083 19 H 4.773062 3.961472 2.393447 3.403303 4.458580 20 H 3.961394 4.772797 4.421288 2.682849 3.663166 21 H 4.417080 4.416816 4.933043 5.613375 6.607653 22 O 3.134652 3.953871 4.450689 3.864089 4.806022 23 O 3.954033 3.134368 2.912514 4.303884 5.328257 11 12 13 14 15 11 H 0.000000 12 C 2.189082 0.000000 13 H 2.892783 1.111941 0.000000 14 H 2.314776 1.105404 1.762949 0.000000 15 C 4.961944 4.639851 5.601663 4.962389 0.000000 16 C 3.294517 2.745132 3.799344 2.765934 2.300143 17 C 2.765460 3.110073 4.193155 3.295085 2.300122 18 H 5.343512 4.816105 5.645850 5.343868 1.097833 19 H 3.452460 2.683212 3.663664 2.311585 3.244951 20 H 2.310904 3.403317 4.458540 3.452980 3.244993 21 H 5.811907 5.613443 6.607575 5.812387 1.097093 22 O 4.003668 4.304000 5.328210 4.628740 1.453663 23 O 4.628215 3.864121 4.805964 4.004059 1.453668 16 17 18 19 20 16 C 0.000000 17 C 1.385290 0.000000 18 H 2.952484 2.952460 0.000000 19 H 1.073035 2.255834 3.919765 0.000000 20 H 2.255884 1.073039 3.919721 2.842359 0.000000 21 H 3.055027 3.055012 1.865296 3.853058 3.853179 22 O 2.283652 1.410041 2.083322 3.298716 2.064216 23 O 1.410055 2.283638 2.083325 2.064208 3.298791 21 22 23 21 H 0.000000 22 O 2.075456 0.000000 23 O 2.075460 2.329333 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9492041 1.0783655 0.9917077 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9764711884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= 0.005465 -0.000001 -0.004292 Rot= 1.000000 0.000000 -0.000503 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) = -0.710727205524E-02 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008155413 -0.003140362 0.007031207 2 6 -0.000558033 -0.002536206 -0.000933436 3 6 -0.000550514 0.002541795 -0.000926621 4 6 -0.008154008 0.003136190 0.007028391 5 1 -0.000199784 -0.000068388 0.000083084 6 1 0.000529283 0.000157166 -0.000258656 7 1 0.000529073 -0.000160220 -0.000256685 8 1 -0.000203929 0.000073300 0.000084778 9 6 0.000335433 0.000037346 0.000160097 10 1 -0.000120767 0.000067205 -0.000231672 11 1 0.000263589 -0.000026817 0.000064505 12 6 0.000339863 -0.000036195 0.000153512 13 1 -0.000121309 -0.000067389 -0.000232848 14 1 0.000265406 0.000026169 0.000064763 15 6 0.000641474 0.000003618 0.000358367 16 6 0.007918387 -0.002540498 -0.007699886 17 6 0.007915051 0.002529244 -0.007700235 18 1 0.000015767 0.000000207 0.000019979 19 1 -0.000602267 0.000103782 0.000968483 20 1 -0.000591960 -0.000099063 0.000965056 21 1 0.000044273 -0.000000160 0.000031804 22 8 0.000226289 -0.000323561 0.000613296 23 8 0.000234095 0.000322836 0.000612715 ------------------------------------------------------------------- Cartesian Forces: Max 0.008155413 RMS 0.002769371 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 = 0.000019710 at pt 18 Maximum DWI gradient std dev = 0.030876358 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054212 -1.365446 0.311638 2 6 0 -0.640550 -0.714140 1.443300 3 6 0 -0.640428 0.714079 1.443289 4 6 0 -1.054015 1.365429 0.311616 5 1 0 -0.880501 -2.433370 0.187046 6 1 0 -0.155194 -1.244446 2.257585 7 1 0 -0.154941 1.244320 2.257536 8 1 0 -0.880161 2.433328 0.187000 9 6 0 -2.117860 -0.771059 -0.578082 10 1 0 -3.096935 -1.134807 -0.194918 11 1 0 -2.047202 -1.157483 -1.611133 12 6 0 -2.117920 0.771183 -0.577890 13 1 0 -3.096881 1.134755 -0.194258 14 1 0 -2.047670 1.157874 -1.610864 15 6 0 2.368114 -0.000027 0.324947 16 6 0 0.610581 0.687562 -0.983826 17 6 0 0.610590 -0.687554 -0.983851 18 1 0 2.200502 -0.000063 1.409875 19 1 0 0.230254 1.427007 -1.660528 20 1 0 0.230152 -1.427016 -1.660460 21 1 0 3.413605 -0.000017 -0.007403 22 8 0 1.711876 -1.165110 -0.246619 23 8 0 1.711871 1.165085 -0.246547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369662 0.000000 3 C 2.403388 1.428219 0.000000 4 C 2.730875 2.403387 1.369669 0.000000 5 H 1.089110 2.142779 3.397383 3.804799 0.000000 6 H 2.146995 1.086212 2.175856 3.377295 2.495345 7 H 3.377290 2.175859 1.086210 2.147000 4.282379 8 H 3.804800 3.397390 2.142790 1.089111 4.866697 9 C 1.508722 2.504330 2.911078 2.547137 2.209016 10 H 2.117194 2.982372 3.483752 3.268222 2.597063 11 H 2.174011 3.391870 3.848538 3.323924 2.494498 12 C 2.547138 2.911015 2.504277 1.508721 3.519302 13 H 3.267940 3.483328 2.982061 2.117172 4.217730 14 H 3.324171 3.848680 3.391921 2.174018 4.182319 15 C 3.684679 3.288271 3.288155 3.684511 4.061240 16 C 2.943570 3.069371 2.730680 2.215526 3.651641 17 C 2.215715 2.730772 3.069304 2.943448 2.577251 18 H 3.696425 2.929608 2.929505 3.696299 4.112040 19 H 3.651997 3.869956 3.301519 2.354250 4.421517 20 H 2.354262 3.301460 3.869813 3.651838 2.378986 21 H 4.682688 4.364708 4.364587 4.682504 4.939469 22 O 2.828963 2.931400 3.452604 3.790173 2.918384 23 O 3.790299 3.452673 2.931256 2.828747 4.456149 6 7 8 9 10 6 H 0.000000 7 H 2.488766 0.000000 8 H 4.282396 2.495357 0.000000 9 C 3.480972 3.994438 3.519281 0.000000 10 H 3.831532 4.508892 4.218001 1.112526 0.000000 11 H 4.307463 4.931116 4.182008 1.105219 1.762985 12 C 3.994367 3.480917 2.209033 1.542242 2.176680 13 H 4.508399 3.831228 2.597208 2.176679 2.269563 14 H 4.931278 4.307483 2.494428 2.189143 2.891755 15 C 3.413319 3.413078 4.060978 4.640465 5.605778 16 C 3.850431 3.376749 2.576984 3.120351 4.205838 17 C 3.376901 3.850294 3.651457 2.759721 3.816830 18 H 2.795783 2.795555 4.111849 4.816083 5.650296 19 H 4.757819 3.941189 2.378878 3.393644 4.447593 20 H 3.941181 4.757628 4.421330 2.667392 3.647287 21 H 4.406256 4.406000 4.939169 5.614025 6.611356 22 O 3.124625 3.944762 4.455944 3.864197 4.809184 23 O 3.944927 3.124371 2.918053 4.304115 5.330739 11 12 13 14 15 11 H 0.000000 12 C 2.189143 0.000000 13 H 2.892009 1.112530 0.000000 14 H 2.315358 1.105215 1.762994 0.000000 15 C 4.958137 4.640515 5.605664 4.958553 0.000000 16 C 3.295681 2.759799 3.816893 2.771401 2.296648 17 C 2.770952 3.120494 4.205901 3.296224 2.296636 18 H 5.339391 4.816097 5.650073 5.339723 1.097798 19 H 3.445118 2.667608 3.647627 2.294305 3.247920 20 H 2.293779 3.393741 4.447647 3.445662 3.247926 21 H 5.807933 5.614086 6.611281 5.808383 1.097045 22 O 3.999078 4.304220 5.330691 4.625106 1.454219 23 O 4.624613 3.864226 4.809131 3.999445 1.454217 16 17 18 19 20 16 C 0.000000 17 C 1.375116 0.000000 18 H 2.954739 2.954723 0.000000 19 H 1.072079 2.252536 3.917369 0.000000 20 H 2.252554 1.072071 3.917325 2.854023 0.000000 21 H 3.046820 3.046810 1.865554 3.860433 3.860479 22 O 2.277876 1.408688 2.083281 3.303546 2.064715 23 O 1.408705 2.277873 2.083282 2.064736 3.303578 21 22 23 21 H 0.000000 22 O 2.076185 0.000000 23 O 2.076186 2.330194 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432816 1.0746483 0.9886568 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7315817283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000081 0.000000 0.000199 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) = -0.943047254208E-02 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012839536 -0.004902033 0.010914136 2 6 -0.000819363 -0.003501692 -0.001257166 3 6 -0.000816730 0.003502813 -0.001255022 4 6 -0.012842786 0.004904748 0.010921316 5 1 -0.000467180 -0.000197700 0.000240740 6 1 0.000811629 0.000217708 -0.000355750 7 1 0.000811781 -0.000218131 -0.000355427 8 1 -0.000468098 0.000198160 0.000241422 9 6 0.000220104 0.000011946 0.000399548 10 1 -0.000250883 0.000119464 -0.000450150 11 1 0.000461983 -0.000025001 0.000099579 12 6 0.000223099 -0.000012843 0.000395278 13 1 -0.000251014 -0.000119048 -0.000451484 14 1 0.000463114 0.000024389 0.000098936 15 6 0.001062743 0.000000595 0.000590672 16 6 0.012474953 -0.003636235 -0.012133706 17 6 0.012473468 0.003634147 -0.012133250 18 1 0.000031706 0.000000170 0.000033576 19 1 -0.000831169 0.000272692 0.001218629 20 1 -0.000829304 -0.000273370 0.001214978 21 1 0.000083811 -0.000000001 0.000057865 22 8 0.000648527 -0.000534933 0.000985257 23 8 0.000649147 0.000534157 0.000980022 ------------------------------------------------------------------- Cartesian Forces: Max 0.012842786 RMS 0.004324561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015861 at pt 45 Maximum DWI gradient std dev = 0.018990627 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.51552 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067865 -1.370588 0.323306 2 6 0 -0.641440 -0.717801 1.441965 3 6 0 -0.641316 0.717741 1.441955 4 6 0 -1.067673 1.370575 0.323292 5 1 0 -0.887452 -2.436313 0.190893 6 1 0 -0.144962 -1.242031 2.253564 7 1 0 -0.144706 1.241901 2.253517 8 1 0 -0.887120 2.436274 0.190853 9 6 0 -2.117803 -0.771063 -0.577580 10 1 0 -3.100629 -1.133293 -0.201144 11 1 0 -2.041053 -1.157678 -1.610003 12 6 0 -2.117861 0.771186 -0.577392 13 1 0 -3.100578 1.133246 -0.200498 14 1 0 -2.041509 1.158063 -1.609742 15 6 0 2.369268 -0.000027 0.325583 16 6 0 0.623943 0.683600 -0.996708 17 6 0 0.623950 -0.683595 -0.996733 18 1 0 2.200943 -0.000061 1.410350 19 1 0 0.219923 1.432179 -1.647892 20 1 0 0.219843 -1.432183 -1.647848 21 1 0 3.414769 -0.000017 -0.006625 22 8 0 1.712526 -1.165548 -0.245824 23 8 0 1.712521 1.165522 -0.245756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363585 0.000000 3 C 2.407163 1.435542 0.000000 4 C 2.741162 2.407159 1.363591 0.000000 5 H 1.088969 2.139857 3.402028 3.813450 0.000000 6 H 2.143402 1.086279 2.178482 3.376841 2.496440 7 H 3.376838 2.178485 1.086277 2.143407 4.281980 8 H 3.813451 3.402033 2.139867 1.088969 4.872587 9 C 1.507779 2.502209 2.911198 2.549697 2.208478 10 H 2.112696 2.986645 3.489172 3.267614 2.598019 11 H 2.174882 3.386283 3.845895 3.328237 2.491772 12 C 2.549695 2.911134 2.502160 1.507778 3.520258 13 H 3.267335 3.488756 2.986347 2.112673 4.218159 14 H 3.328473 3.846033 3.386337 2.174888 4.182543 15 C 3.700314 3.290269 3.290151 3.700150 4.069381 16 C 2.970580 3.084193 2.747568 2.252976 3.664502 17 C 2.253154 2.747659 3.084127 2.970466 2.601310 18 H 3.707440 2.931773 2.931668 3.707315 4.118323 19 H 3.660536 3.861551 3.286231 2.355263 4.424098 20 H 2.355299 3.286197 3.861431 3.660401 2.369672 21 H 4.699077 4.366516 4.366393 4.698899 4.948097 22 O 2.845440 2.930916 3.454845 3.805958 2.926680 23 O 3.806079 3.454916 2.930773 2.845231 4.463602 6 7 8 9 10 6 H 0.000000 7 H 2.483932 0.000000 8 H 4.281998 2.496455 0.000000 9 C 3.482714 3.995028 3.520239 0.000000 10 H 3.843616 4.517122 4.218423 1.113042 0.000000 11 H 4.304582 4.927565 4.182241 1.105105 1.763003 12 C 3.994957 3.482665 2.208493 1.542249 2.175876 13 H 4.516639 3.843329 2.598160 2.175875 2.266540 14 H 4.927725 4.304609 2.491702 2.189224 2.890708 15 C 3.403092 3.402849 4.069124 4.641552 5.610838 16 C 3.855327 3.386221 2.601054 3.131914 4.219771 17 C 3.386371 3.855191 3.664325 2.774987 3.835059 18 H 2.785098 2.784865 4.118135 4.816418 5.655775 19 H 4.744039 3.923029 2.369543 3.385972 4.438557 20 H 3.923042 4.743867 4.423929 2.654645 3.634256 21 H 4.395764 4.395506 4.947804 5.615145 6.616084 22 O 3.114973 3.935967 4.463403 3.864855 4.813471 23 O 3.936135 3.114722 2.926358 4.304864 5.334131 11 12 13 14 15 11 H 0.000000 12 C 2.189224 0.000000 13 H 2.890957 1.113045 0.000000 14 H 2.315741 1.105102 1.763012 0.000000 15 C 4.953542 4.641600 5.610729 4.953948 0.000000 16 C 3.296763 2.775065 3.835126 2.775889 2.293896 17 C 2.775446 3.132054 4.219836 3.297295 2.293887 18 H 5.334523 4.816431 5.655559 5.334848 1.097748 19 H 3.438140 2.654828 3.634561 2.278304 3.250462 20 H 2.277814 3.386085 4.438631 3.438682 3.250466 21 H 5.803189 5.615205 6.616013 5.803628 1.097012 22 O 3.993796 4.304967 5.334087 4.620846 1.454736 23 O 4.620363 3.864881 4.813420 3.994152 1.454734 16 17 18 19 20 16 C 0.000000 17 C 1.367195 0.000000 18 H 2.957744 2.957731 0.000000 19 H 1.071281 2.250277 3.915175 0.000000 20 H 2.250293 1.071278 3.915138 2.864362 0.000000 21 H 3.039129 3.039122 1.865795 3.866780 3.866816 22 O 2.273365 1.407530 2.083225 3.307846 2.065156 23 O 1.407544 2.273365 2.083225 2.065173 3.307873 21 22 23 21 H 0.000000 22 O 2.076851 0.000000 23 O 2.076852 2.331071 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365862 1.0705013 0.9853107 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4389600825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124550208545E-01 A.U. after 14 cycles NFock= 13 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=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015271659 -0.005901221 0.012420512 2 6 -0.000806216 -0.003333773 -0.000938097 3 6 -0.000804374 0.003334051 -0.000936190 4 6 -0.015276196 0.005904877 0.012428304 5 1 -0.000776335 -0.000311978 0.000449779 6 1 0.000915621 0.000234946 -0.000388850 7 1 0.000915882 -0.000235352 -0.000388710 8 1 -0.000776800 0.000312167 0.000450267 9 6 -0.000155054 -0.000043692 0.000699968 10 1 -0.000375173 0.000156866 -0.000649307 11 1 0.000623025 -0.000012836 0.000129769 12 6 -0.000152900 0.000043022 0.000696068 13 1 -0.000375507 -0.000156451 -0.000650602 14 1 0.000624059 0.000012240 0.000129069 15 6 0.001359517 0.000000282 0.000753081 16 6 0.014687220 -0.003237233 -0.014502231 17 6 0.014684770 0.003234649 -0.014501670 18 1 0.000048146 0.000000179 0.000044259 19 1 -0.000760062 0.000307659 0.001162989 20 1 -0.000758367 -0.000307371 0.001161115 21 1 0.000113939 0.000000004 0.000078305 22 8 0.001158186 -0.000630220 0.001178649 23 8 0.001158279 0.000629187 0.001173522 ------------------------------------------------------------------- Cartesian Forces: Max 0.015276196 RMS 0.005054541 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 = 0.000010550 at pt 45 Maximum DWI gradient std dev = 0.010365653 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77328 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081799 -1.375899 0.334620 2 6 0 -0.642171 -0.720694 1.441169 3 6 0 -0.642046 0.720633 1.441161 4 6 0 -1.081610 1.375889 0.334613 5 1 0 -0.897044 -2.440031 0.196660 6 1 0 -0.135163 -1.239741 2.249717 7 1 0 -0.134905 1.239607 2.249671 8 1 0 -0.896715 2.439994 0.196625 9 6 0 -2.118137 -0.771117 -0.576855 10 1 0 -3.105218 -1.131630 -0.208733 11 1 0 -2.033928 -1.157710 -1.608670 12 6 0 -2.118193 0.771239 -0.576669 13 1 0 -3.105172 1.131587 -0.208100 14 1 0 -2.034373 1.158088 -1.608416 15 6 0 2.370543 -0.000027 0.326284 16 6 0 0.637399 0.680683 -1.009931 17 6 0 0.637404 -0.680680 -1.009955 18 1 0 2.201503 -0.000059 1.410876 19 1 0 0.212241 1.436585 -1.637623 20 1 0 0.212177 -1.436585 -1.637593 21 1 0 3.416104 -0.000017 -0.005709 22 8 0 1.713457 -1.165980 -0.245022 23 8 0 1.713451 1.165954 -0.244957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359050 0.000000 3 C 2.411071 1.441327 0.000000 4 C 2.751788 2.411065 1.359054 0.000000 5 H 1.088827 2.137729 3.406407 3.822871 0.000000 6 H 2.140620 1.086378 2.180312 3.377115 2.497239 7 H 3.377114 2.180315 1.086377 2.140625 4.281991 8 H 3.822870 3.406410 2.137739 1.088828 4.880025 9 C 1.506833 2.500687 2.911451 2.552409 2.207865 10 H 2.109295 2.992933 3.495747 3.267700 2.598517 11 H 2.174978 3.380752 3.842782 3.332023 2.489190 12 C 2.552404 2.911387 2.500642 1.506831 3.521576 13 H 3.267426 3.495340 2.992647 2.109271 4.218544 14 H 3.332248 3.842917 3.380808 2.174984 4.183094 15 C 3.716417 3.292229 3.292111 3.716259 4.080141 16 C 2.998831 3.099846 2.765217 2.290437 3.680929 17 C 2.290604 2.765306 3.099780 2.998724 2.627882 18 H 3.719049 2.933720 2.933612 3.718925 4.126594 19 H 3.670742 3.855234 3.274340 2.359544 4.429815 20 H 2.359594 3.274323 3.855128 3.670626 2.366804 21 H 4.715931 4.368343 4.368220 4.715758 4.959624 22 O 2.862429 2.930955 3.457009 3.822234 2.938197 23 O 3.822348 3.457082 2.930814 2.862227 4.473571 6 7 8 9 10 6 H 0.000000 7 H 2.479348 0.000000 8 H 4.282009 2.497255 0.000000 9 C 3.484437 3.995681 3.521558 0.000000 10 H 3.857057 4.526508 4.218802 1.113469 0.000000 11 H 4.301068 4.923435 4.182799 1.105074 1.762999 12 C 3.995611 3.484394 2.207880 1.542356 2.174973 13 H 4.526037 3.856786 2.598656 2.174971 2.263217 14 H 4.923594 4.301100 2.489121 2.189284 2.889399 15 C 3.393383 3.393137 4.079888 4.643112 5.617004 16 C 3.861371 3.396153 2.627634 3.144560 4.234806 17 C 3.396302 3.861233 3.680756 2.790835 3.853898 18 H 2.774973 2.774734 4.126405 4.817145 5.662585 19 H 4.732317 3.907731 2.366660 3.380804 4.432041 20 H 3.907759 4.732155 4.429657 2.645445 3.624880 21 H 4.385814 4.385552 4.959335 5.616816 6.621889 22 O 3.105891 3.927694 4.473377 3.866153 4.818934 23 O 3.927867 3.105642 2.937881 4.306213 5.338518 11 12 13 14 15 11 H 0.000000 12 C 2.189285 0.000000 13 H 2.889643 1.113472 0.000000 14 H 2.315797 1.105070 1.763008 0.000000 15 C 4.948094 4.643159 5.616900 4.948493 0.000000 16 C 3.297599 2.790914 3.853970 2.779292 2.291860 17 C 2.778854 3.144697 4.234873 3.298123 2.291854 18 H 5.328853 4.817157 5.662376 5.329172 1.097686 19 H 3.431687 2.645606 3.625160 2.263998 3.252545 20 H 2.263536 3.380928 4.432128 3.432224 3.252546 21 H 5.797635 5.616874 6.621822 5.798066 1.097004 22 O 3.987793 4.306315 5.338479 4.615882 1.455198 23 O 4.615406 3.866178 4.818887 3.988141 1.455196 16 17 18 19 20 16 C 0.000000 17 C 1.361363 0.000000 18 H 2.961442 2.961431 0.000000 19 H 1.070581 2.248898 3.913368 0.000000 20 H 2.248910 1.070579 3.913334 2.873170 0.000000 21 H 3.031998 3.031994 1.866004 3.871912 3.871940 22 O 2.270055 1.406602 2.083161 3.311545 2.065508 23 O 1.406614 2.270056 2.083162 2.065525 3.311565 21 22 23 21 H 0.000000 22 O 2.077438 0.000000 23 O 2.077439 2.331934 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9292450 1.0659315 0.9816845 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0998214728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157687777862E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.65D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016165941 -0.006189349 0.012698363 2 6 -0.000715795 -0.002771114 -0.000528935 3 6 -0.000714579 0.002770857 -0.000527246 4 6 -0.016170887 0.006193189 0.012706046 5 1 -0.001065139 -0.000401098 0.000656771 6 1 0.000907316 0.000226875 -0.000383554 7 1 0.000907602 -0.000227270 -0.000383521 8 1 -0.001065391 0.000401281 0.000657184 9 6 -0.000633435 -0.000099048 0.000977698 10 1 -0.000468660 0.000171681 -0.000806320 11 1 0.000739466 0.000006468 0.000156122 12 6 -0.000632035 0.000098670 0.000974088 13 1 -0.000469111 -0.000171272 -0.000807560 14 1 0.000740402 -0.000007026 0.000155399 15 6 0.001547385 0.000000136 0.000850302 16 6 0.015438564 -0.002475749 -0.015417916 17 6 0.015436203 0.002473632 -0.015416782 18 1 0.000060293 0.000000173 0.000051271 19 1 -0.000544194 0.000282237 0.000937618 20 1 -0.000542991 -0.000282078 0.000936246 21 1 0.000136387 0.000000002 0.000096867 22 8 0.001637326 -0.000634168 0.001211370 23 8 0.001637214 0.000632971 0.001206490 ------------------------------------------------------------------- Cartesian Forces: Max 0.016170887 RMS 0.005287810 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 = 0.000006426 at pt 34 Maximum DWI gradient std dev = 0.007219696 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.03106 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095873 -1.381184 0.345650 2 6 0 -0.642789 -0.722956 1.440765 3 6 0 -0.642663 0.722895 1.440758 4 6 0 -1.095689 1.381177 0.345649 5 1 0 -0.909271 -2.444423 0.204360 6 1 0 -0.125972 -1.237615 2.246071 7 1 0 -0.125711 1.237477 2.246025 8 1 0 -0.908945 2.444387 0.204329 9 6 0 -2.118884 -0.771210 -0.575915 10 1 0 -3.110568 -1.129958 -0.217579 11 1 0 -2.025895 -1.157544 -1.607116 12 6 0 -2.118939 0.771332 -0.575733 13 1 0 -3.110527 1.129920 -0.216959 14 1 0 -2.026331 1.157917 -1.606870 15 6 0 2.371931 -0.000027 0.327041 16 6 0 0.650889 0.678571 -1.023340 17 6 0 0.650891 -0.678570 -1.023363 18 1 0 2.202149 -0.000057 1.411446 19 1 0 0.207348 1.440216 -1.629991 20 1 0 0.207296 -1.440213 -1.629973 21 1 0 3.417613 -0.000017 -0.004618 22 8 0 1.714663 -1.166385 -0.244251 23 8 0 1.714658 1.166358 -0.244190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355664 0.000000 3 C 2.414914 1.445851 0.000000 4 C 2.762361 2.414906 1.355666 0.000000 5 H 1.088697 2.136155 3.410523 3.832744 0.000000 6 H 2.138439 1.086504 2.181536 3.377873 2.497705 7 H 3.377873 2.181539 1.086503 2.138443 4.282377 8 H 3.832741 3.410524 2.136164 1.088697 4.888810 9 C 1.505955 2.499636 2.911795 2.555186 2.207178 10 H 2.106973 3.000948 3.503385 3.268450 2.598376 11 H 2.174454 3.375118 3.839130 3.335218 2.486835 12 C 2.555178 2.911731 2.499594 1.505953 3.523198 13 H 3.268180 3.502989 3.000675 2.106948 4.218882 14 H 3.335434 3.839264 3.375177 2.174459 4.183925 15 C 3.732775 3.294168 3.294049 3.732621 4.093460 16 C 3.027854 3.116038 2.783347 2.327729 3.700600 17 C 2.327886 2.783434 3.115972 3.027754 2.657000 18 H 3.731003 2.935492 2.935383 3.730881 4.136776 19 H 3.682641 3.851180 3.265971 2.367392 4.438705 20 H 2.367451 3.265966 3.851086 3.682540 2.370641 21 H 4.733061 4.370198 4.370075 4.732894 4.974004 22 O 2.879798 2.931465 3.459136 3.838767 2.952908 23 O 3.838875 3.459210 2.931325 2.879602 4.485971 6 7 8 9 10 6 H 0.000000 7 H 2.475092 0.000000 8 H 4.282394 2.497721 0.000000 9 C 3.486092 3.996362 3.523180 0.000000 10 H 3.871560 4.536901 4.219135 1.113797 0.000000 11 H 4.296879 4.918691 4.183637 1.105113 1.762977 12 C 3.996293 3.486053 2.207192 1.542542 2.174054 13 H 4.536442 3.871303 2.598513 2.174052 2.259879 14 H 4.918851 4.296917 2.486765 2.189284 2.887919 15 C 3.384350 3.384100 4.093209 4.645155 5.624158 16 C 3.868376 3.406499 2.656758 3.158115 4.250716 17 C 3.406648 3.868235 3.700429 2.807213 3.873192 18 H 2.765556 2.765311 4.136586 4.818257 5.670570 19 H 4.722895 3.895579 2.370485 3.378289 4.428236 20 H 3.895617 4.722741 4.438556 2.640022 3.619301 21 H 4.376556 4.376292 4.973718 5.619067 6.628670 22 O 3.097534 3.920077 4.485779 3.868106 4.825442 23 O 3.920255 3.097287 2.952595 4.308161 5.343835 11 12 13 14 15 11 H 0.000000 12 C 2.189286 0.000000 13 H 2.888158 1.113800 0.000000 14 H 2.315462 1.105110 1.762986 0.000000 15 C 4.941830 4.645202 5.624061 4.942221 0.000000 16 C 3.298073 2.807294 3.873269 2.781688 2.290417 17 C 2.781253 3.158251 4.250787 3.298588 2.290412 18 H 5.322391 4.818269 5.670368 5.322704 1.097616 19 H 3.425822 2.640166 3.619564 2.251566 3.254180 20 H 2.251126 3.378421 4.428334 3.426355 3.254179 21 H 5.791342 5.619124 6.628609 5.791766 1.097018 22 O 3.981112 4.308263 5.343802 4.610222 1.455599 23 O 4.609753 3.868129 4.825399 3.981453 1.455598 16 17 18 19 20 16 C 0.000000 17 C 1.357140 0.000000 18 H 2.965658 2.965649 0.000000 19 H 1.069980 2.248106 3.912027 0.000000 20 H 2.248116 1.069978 3.911996 2.880430 0.000000 21 H 3.025399 3.025396 1.866169 3.875811 3.875833 22 O 2.267698 1.405912 2.083098 3.314610 2.065759 23 O 1.405922 2.267701 2.083099 2.065774 3.314626 21 22 23 21 H 0.000000 22 O 2.077950 0.000000 23 O 2.077951 2.332743 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215159 1.0609956 0.9778319 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7231701426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.191348009723E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016114418 -0.005979859 0.012351203 2 6 -0.000622748 -0.002159219 -0.000196836 3 6 -0.000622036 0.002158615 -0.000195368 4 6 -0.016119278 0.005983536 0.012358332 5 1 -0.001303238 -0.000457272 0.000833565 6 1 0.000835087 0.000205044 -0.000356810 7 1 0.000835353 -0.000205418 -0.000356823 8 1 -0.001303416 0.000457471 0.000833967 9 6 -0.001108684 -0.000137410 0.001198937 10 1 -0.000525059 0.000164633 -0.000913417 11 1 0.000813510 0.000028085 0.000179069 12 6 -0.001107886 0.000137343 0.001195583 13 1 -0.000525578 -0.000164231 -0.000914584 14 1 0.000814356 -0.000028590 0.000178342 15 6 0.001652320 0.000000069 0.000899662 16 6 0.015342813 -0.001758858 -0.015395765 17 6 0.015340788 0.001757088 -0.015394387 18 1 0.000065810 0.000000164 0.000054907 19 1 -0.000283756 0.000232007 0.000648405 20 1 -0.000282857 -0.000231919 0.000647379 21 1 0.000152360 -0.000000005 0.000114620 22 8 0.002033343 -0.000571477 0.001117287 23 8 0.002033215 0.000570204 0.001112731 ------------------------------------------------------------------- Cartesian Forces: Max 0.016119278 RMS 0.005233015 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 = 0.000003882 at pt 34 Maximum DWI gradient std dev = 0.005229755 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28885 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109994 -1.386285 0.356453 2 6 0 -0.643335 -0.724721 1.440635 3 6 0 -0.643209 0.724659 1.440630 4 6 0 -1.109814 1.386281 0.356458 5 1 0 -0.924018 -2.449350 0.213911 6 1 0 -0.117524 -1.235683 2.242658 7 1 0 -0.117260 1.235541 2.242612 8 1 0 -0.923693 2.449316 0.213884 9 6 0 -2.120046 -0.771329 -0.574780 10 1 0 -3.116512 -1.128419 -0.227516 11 1 0 -2.017061 -1.157168 -1.605323 12 6 0 -2.120101 0.771451 -0.574600 13 1 0 -3.116477 1.128385 -0.226907 14 1 0 -2.017489 1.157536 -1.605085 15 6 0 2.373422 -0.000027 0.327847 16 6 0 0.664382 0.677050 -1.036802 17 6 0 0.664383 -0.677051 -1.036823 18 1 0 2.202832 -0.000056 1.412049 19 1 0 0.205201 1.443115 -1.625076 20 1 0 0.205158 -1.443111 -1.625067 21 1 0 3.419298 -0.000017 -0.003312 22 8 0 1.716134 -1.166743 -0.243556 23 8 0 1.716128 1.166714 -0.243498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353103 0.000000 3 C 2.418555 1.449379 0.000000 4 C 2.772566 2.418547 1.353105 0.000000 5 H 1.088583 2.134943 3.414385 3.842773 0.000000 6 H 2.136691 1.086647 2.182323 3.378918 2.497846 7 H 3.378918 2.182326 1.086646 2.136695 4.283096 8 H 3.842768 3.414386 2.134952 1.088583 4.898666 9 C 1.505181 2.498949 2.912199 2.557939 2.206416 10 H 2.105618 3.010366 3.511956 3.269798 2.597450 11 H 2.173437 3.369272 3.834915 3.337786 2.484771 12 C 2.557928 2.912137 2.498910 1.505179 3.525042 13 H 3.269533 3.511571 3.010105 2.105593 4.219168 14 H 3.337993 3.835049 3.369333 2.173442 4.184979 15 C 3.749229 3.296104 3.295984 3.749080 4.109170 16 C 3.057273 3.132535 2.801736 2.364731 3.723127 17 C 2.364877 2.801820 3.132468 3.057179 2.688568 18 H 3.743092 2.937112 2.937001 3.742971 4.148707 19 H 3.696173 3.849429 3.261062 2.378860 4.450650 20 H 2.378923 3.261066 3.849344 3.696086 2.381049 21 H 4.750332 4.372089 4.371965 4.750170 4.991073 22 O 2.897448 2.932401 3.461268 3.855377 2.970649 23 O 3.855478 3.461343 2.932263 2.897259 4.500613 6 7 8 9 10 6 H 0.000000 7 H 2.471225 0.000000 8 H 4.283113 2.497863 0.000000 9 C 3.487646 3.997046 3.525026 0.000000 10 H 3.886797 4.548115 4.219417 1.114024 0.000000 11 H 4.292011 4.913339 4.184698 1.105213 1.762944 12 C 3.996980 3.487612 2.206430 1.542779 2.173202 13 H 4.547669 3.886555 2.597587 2.173200 2.256803 14 H 4.913501 4.292054 2.484700 2.189193 2.886371 15 C 3.376116 3.375862 4.108921 4.647677 5.632147 16 C 3.876181 3.417225 2.688331 3.172429 4.267297 17 C 3.417374 3.876038 3.722959 2.824078 3.892798 18 H 2.756944 2.756694 4.148516 4.819713 5.679507 19 H 4.715875 3.886653 2.380886 3.378410 4.427159 20 H 3.886701 4.715725 4.450509 2.638365 3.617413 21 H 4.368107 4.367839 4.990789 5.621906 6.636292 22 O 3.090034 3.913225 4.500424 3.870702 4.832824 23 O 3.913408 3.089788 2.970340 4.310684 5.349982 11 12 13 14 15 11 H 0.000000 12 C 2.189195 0.000000 13 H 2.886606 1.114028 0.000000 14 H 2.314704 1.105210 1.762952 0.000000 15 C 4.934822 4.647724 5.632056 4.935208 0.000000 16 C 3.298137 2.824161 3.892881 2.783207 2.289436 17 C 2.782776 3.172563 4.267372 3.298646 2.289433 18 H 5.315162 4.819725 5.679314 5.315471 1.097540 19 H 3.420572 2.638496 3.617662 2.241050 3.255418 20 H 2.240627 3.378549 4.427268 3.421099 3.255416 21 H 5.784413 5.621963 6.636237 5.784830 1.097052 22 O 3.973819 4.310786 5.349955 4.603908 1.455938 23 O 4.603444 3.870725 4.832786 3.974154 1.455938 16 17 18 19 20 16 C 0.000000 17 C 1.354101 0.000000 18 H 2.970215 2.970207 0.000000 19 H 1.069471 2.247663 3.911189 0.000000 20 H 2.247671 1.069470 3.911161 2.886225 0.000000 21 H 3.019286 3.019284 1.866289 3.878552 3.878570 22 O 2.266052 1.405436 2.083042 3.317057 2.065913 23 O 1.405444 2.266055 2.083043 2.065927 3.317070 21 22 23 21 H 0.000000 22 O 2.078397 0.000000 23 O 2.078398 2.333457 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9136161 1.0557479 0.9738006 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3177055998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.224206214826E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015515556 -0.005466760 0.011692975 2 6 -0.000552216 -0.001629427 0.000029438 3 6 -0.000551924 0.001628601 0.000030694 4 6 -0.015520090 0.005470060 0.011699362 5 1 -0.001477773 -0.000480944 0.000966705 6 1 0.000731303 0.000176680 -0.000318690 7 1 0.000731520 -0.000177023 -0.000318730 8 1 -0.001477924 0.000481174 0.000967111 9 6 -0.001522487 -0.000153858 0.001352648 10 1 -0.000547030 0.000141724 -0.000971815 11 1 0.000849489 0.000048365 0.000198706 12 6 -0.001522142 0.000154076 0.001349526 13 1 -0.000547576 -0.000141326 -0.000972894 14 1 0.000850246 -0.000048805 0.000197998 15 6 0.001695680 0.000000058 0.000916131 16 6 0.014777423 -0.001206566 -0.014793661 17 6 0.014775880 0.001205082 -0.014792267 18 1 0.000063741 0.000000149 0.000055748 19 1 -0.000036187 0.000177852 0.000360119 20 1 -0.000035514 -0.000177827 0.000359344 21 1 0.000163043 -0.000000012 0.000131890 22 8 0.002334057 -0.000468318 0.000931928 23 8 0.002334036 0.000467045 0.000927736 ------------------------------------------------------------------- Cartesian Forces: Max 0.015520090 RMS 0.005015603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002342 at pt 34 Maximum DWI gradient std dev = 0.003921234 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54665 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124102 -1.391087 0.367065 2 6 0 -0.643844 -0.726098 1.440695 3 6 0 -0.643718 0.726036 1.440690 4 6 0 -1.123927 1.391086 0.367076 5 1 0 -0.941079 -2.454653 0.225153 6 1 0 -0.109906 -1.233967 2.239507 7 1 0 -0.109639 1.233821 2.239461 8 1 0 -0.940756 2.454622 0.225131 9 6 0 -2.121612 -0.771457 -0.573473 10 1 0 -3.122882 -1.127119 -0.238343 11 1 0 -2.007561 -1.156584 -1.603276 12 6 0 -2.121666 0.771580 -0.573296 13 1 0 -3.122854 1.127089 -0.237746 14 1 0 -2.007981 1.156947 -1.603046 15 6 0 2.375007 -0.000027 0.328701 16 6 0 0.677865 0.675952 -1.050203 17 6 0 0.677865 -0.675954 -1.050224 18 1 0 2.203486 -0.000054 1.412676 19 1 0 0.205623 1.445361 -1.622789 20 1 0 0.205586 -1.445356 -1.622787 21 1 0 3.421159 -0.000017 -0.001751 22 8 0 1.717858 -1.167039 -0.242979 23 8 0 1.717853 1.167009 -0.242923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351125 0.000000 3 C 2.421910 1.452134 0.000000 4 C 2.782173 2.421901 1.351126 0.000000 5 H 1.088490 2.133962 3.418002 3.852698 0.000000 6 H 2.135256 1.086795 2.182813 3.380110 2.497708 7 H 3.380110 2.182816 1.086794 2.135260 4.284107 8 H 3.852692 3.418001 2.133970 1.088489 4.909275 9 C 1.504519 2.498544 2.912646 2.560586 2.205586 10 H 2.105070 3.020863 3.521306 3.271653 2.595658 11 H 2.172035 3.363153 3.830151 3.339718 2.483046 12 C 2.560574 2.912585 2.498509 1.504517 3.527022 13 H 3.271393 3.520931 3.020614 2.105045 4.219395 14 H 3.339919 3.830286 3.363217 2.172039 4.186197 15 C 3.765672 3.298056 3.297937 3.765528 4.127026 16 C 3.086808 3.149164 2.820220 2.401364 3.748093 17 C 2.401501 2.820302 3.149096 3.086721 2.722377 18 H 3.755146 2.938574 2.938463 3.755027 4.162158 19 H 3.711216 3.849904 3.259404 2.393786 4.465414 20 H 2.393853 3.259415 3.849825 3.711141 2.397583 21 H 4.767651 4.374025 4.373901 4.767495 5.010573 22 O 2.915320 2.933739 3.463454 3.871939 2.991161 23 O 3.872034 3.463530 2.933603 2.915136 4.517239 6 7 8 9 10 6 H 0.000000 7 H 2.467788 0.000000 8 H 4.284123 2.497726 0.000000 9 C 3.489088 3.997721 3.527006 0.000000 10 H 3.902459 4.559955 4.219639 1.114159 0.000000 11 H 4.286498 4.907420 4.185923 1.105362 1.762910 12 C 3.997657 3.489057 2.205599 1.543037 2.172483 13 H 4.559520 3.902231 2.595795 2.172482 2.254208 14 H 4.907584 4.286545 2.482974 2.188990 2.884853 15 C 3.368766 3.368509 4.126779 4.650656 5.640804 16 C 3.884658 3.428304 2.722146 3.187371 4.284374 17 C 3.428453 3.884511 3.747928 2.841387 3.912592 18 H 2.749177 2.748922 4.161966 4.821444 5.689143 19 H 4.711230 3.880865 2.397415 3.381031 4.428689 20 H 3.880920 4.711085 4.465280 2.640275 3.618931 21 H 4.360537 4.360266 5.010292 5.625326 6.644608 22 O 3.083494 3.907222 4.517054 3.873918 4.840907 23 O 3.907409 3.083248 2.990856 4.313746 5.356843 11 12 13 14 15 11 H 0.000000 12 C 2.188994 0.000000 13 H 2.885085 1.114162 0.000000 14 H 2.313531 1.105359 1.762918 0.000000 15 C 4.927176 4.650704 5.640720 4.927557 0.000000 16 C 3.297816 2.841472 3.912681 2.784019 2.288802 17 C 2.783592 3.187505 4.284454 3.298319 2.288799 18 H 5.307207 4.821457 5.688958 5.307513 1.097462 19 H 3.415945 2.640396 3.619171 2.232401 3.256330 20 H 2.231993 3.381174 4.428807 3.416468 3.256328 21 H 5.776983 5.625383 6.644559 5.777393 1.097102 22 O 3.966014 4.313849 5.356822 4.597018 1.456221 23 O 4.596559 3.873941 4.840874 3.966343 1.456221 16 17 18 19 20 16 C 0.000000 17 C 1.351906 0.000000 18 H 2.974942 2.974935 0.000000 19 H 1.069045 2.247403 3.910848 0.000000 20 H 2.247409 1.069045 3.910824 2.890717 0.000000 21 H 3.013611 3.013611 1.866368 3.880278 3.880293 22 O 2.264909 1.405131 2.082998 3.318940 2.065986 23 O 1.405138 2.264911 2.082999 2.065999 3.318950 21 22 23 21 H 0.000000 22 O 2.078789 0.000000 23 O 2.078790 2.334048 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9057142 1.0502361 0.9696295 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8910261379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255536189908E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014624944 -0.004801832 0.010886698 2 6 -0.000508476 -0.001210247 0.000171329 3 6 -0.000508541 0.001209281 0.000172370 4 6 -0.014629032 0.004804671 0.010892270 5 1 -0.001587353 -0.000476204 0.001053034 6 1 0.000616948 0.000146366 -0.000275688 7 1 0.000617103 -0.000146667 -0.000275737 8 1 -0.001587501 0.000476456 0.001053445 9 6 -0.001850226 -0.000150770 0.001440720 10 1 -0.000541829 0.000110728 -0.000987946 11 1 0.000852876 0.000064913 0.000214852 12 6 -0.001850197 0.000151234 0.001437822 13 1 -0.000542369 -0.000110338 -0.000988933 14 1 0.000853548 -0.000065286 0.000214178 15 6 0.001693550 0.000000059 0.000910939 16 6 0.013964765 -0.000815455 -0.013856329 17 6 0.013963697 0.000814198 -0.013855073 18 1 0.000054404 0.000000133 0.000054434 19 1 0.000171675 0.000129873 0.000107626 20 1 0.000172186 -0.000129886 0.000107043 21 1 0.000169497 -0.000000017 0.000148740 22 8 0.002550055 -0.000349323 0.000689019 23 8 0.002550165 0.000348113 0.000685188 ------------------------------------------------------------------- Cartesian Forces: Max 0.014629032 RMS 0.004711817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001394 at pt 34 Maximum DWI gradient std dev = 0.003065618 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.80446 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138169 -1.395515 0.377511 2 6 0 -0.644348 -0.727177 1.440889 3 6 0 -0.644222 0.727114 1.440886 4 6 0 -1.137997 1.395517 0.377527 5 1 0 -0.960192 -2.460166 0.237882 6 1 0 -0.103159 -1.232478 2.236643 7 1 0 -0.102891 1.232329 2.236596 8 1 0 -0.959870 2.460138 0.237865 9 6 0 -2.123559 -0.771582 -0.572018 10 1 0 -3.129530 -1.126123 -0.249853 11 1 0 -1.997550 -1.155811 -1.600963 12 6 0 -2.123614 0.771705 -0.571844 13 1 0 -3.129508 1.126098 -0.249267 14 1 0 -1.997963 1.156171 -1.600741 15 6 0 2.376678 -0.000026 0.329598 16 6 0 0.691337 0.675152 -1.063458 17 6 0 0.691336 -0.675155 -1.063478 18 1 0 2.204035 -0.000053 1.413316 19 1 0 0.208361 1.447056 -1.622927 20 1 0 0.208330 -1.447051 -1.622931 21 1 0 3.423196 -0.000018 0.000110 22 8 0 1.719831 -1.167265 -0.242557 23 8 0 1.719826 1.167235 -0.242504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349558 0.000000 3 C 2.424934 1.454291 0.000000 4 C 2.791033 2.424925 1.349559 0.000000 5 H 1.088418 2.133128 3.421376 3.862306 0.000000 6 H 2.134056 1.086939 2.183112 3.381354 2.497353 7 H 3.381355 2.183115 1.086938 2.134060 4.285364 8 H 3.862299 3.421374 2.133135 1.088417 4.920304 9 C 1.503959 2.498366 2.913127 2.563062 2.204695 10 H 2.105155 3.032144 3.531267 3.273909 2.592988 11 H 2.170335 3.356746 3.824885 3.341037 2.481694 12 C 2.563049 2.913069 2.498334 1.503957 3.529050 13 H 3.273656 3.530904 3.031906 2.105131 4.219543 14 H 3.341232 3.825021 3.356814 2.170339 4.187529 15 C 3.782040 3.300047 3.299928 3.781901 4.146733 16 C 3.116271 3.165808 2.838689 2.437586 3.775084 17 C 2.437715 2.838769 3.165740 3.116189 2.758141 18 H 3.767033 2.939857 2.939745 3.766916 4.176858 19 H 3.727614 3.852450 3.260699 2.411877 4.482690 20 H 2.411945 3.260716 3.852377 3.727549 2.419601 21 H 4.784966 4.376017 4.375894 4.784814 5.032192 22 O 2.933385 2.935475 3.465747 3.888385 3.014123 23 O 3.888475 3.465823 2.935342 2.933207 4.535560 6 7 8 9 10 6 H 0.000000 7 H 2.464806 0.000000 8 H 4.285380 2.497370 0.000000 9 C 3.490418 3.998383 3.529036 0.000000 10 H 3.918277 4.572228 4.219782 1.114211 0.000000 11 H 4.280398 4.901000 4.187261 1.105549 1.762883 12 C 3.998322 3.490391 2.204707 1.543287 2.171934 13 H 4.571807 3.918062 2.593123 2.171933 2.252222 14 H 4.901167 4.280450 2.481620 2.188670 2.883437 15 C 3.362342 3.362082 4.146490 4.654067 5.649972 16 C 3.893706 3.439710 2.757916 3.202842 4.301811 17 C 3.439858 3.893556 3.774922 2.859102 3.932477 18 H 2.742241 2.741981 4.176664 4.823369 5.699218 19 H 4.708845 3.878002 2.419430 3.385944 4.432618 20 H 3.878063 4.708702 4.482563 2.645446 3.623486 21 H 4.353874 4.353601 5.031915 5.629311 6.653482 22 O 3.077983 3.902123 4.535378 3.877726 4.849542 23 O 3.902315 3.077738 3.013822 4.317314 5.364308 11 12 13 14 15 11 H 0.000000 12 C 2.188674 0.000000 13 H 2.883665 1.114215 0.000000 14 H 2.311982 1.105546 1.762891 0.000000 15 C 4.919022 4.654115 5.649896 4.919398 0.000000 16 C 3.297189 2.859188 3.932572 2.784310 2.288416 17 C 2.783887 3.202975 4.301896 3.297686 2.288414 18 H 5.298583 4.823382 5.699043 5.298885 1.097383 19 H 3.411956 2.645558 3.623717 2.225527 3.256992 20 H 2.225132 3.386092 4.432743 3.412475 3.256989 21 H 5.769211 5.629369 6.653440 5.769616 1.097162 22 O 3.957818 4.317419 5.364294 4.589663 1.456453 23 O 4.589209 3.877749 4.849514 3.958141 1.456453 16 17 18 19 20 16 C 0.000000 17 C 1.350308 0.000000 18 H 2.979693 2.979686 0.000000 19 H 1.068693 2.247227 3.910960 0.000000 20 H 2.247232 1.068693 3.910938 2.894107 0.000000 21 H 3.008337 3.008337 1.866415 3.881165 3.881177 22 O 2.264107 1.404950 2.082968 3.320337 2.065998 23 O 1.404956 2.264110 2.082969 2.066009 3.320345 21 22 23 21 H 0.000000 22 O 2.079136 0.000000 23 O 2.079137 2.334500 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979310 1.0444989 0.9653463 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4491946884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.284959029815E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013599375 -0.004090353 0.010022516 2 6 -0.000490232 -0.000892404 0.000257142 3 6 -0.000490594 0.000891354 0.000257975 4 6 -0.013602979 0.004092732 0.010027273 5 1 -0.001637121 -0.000449027 0.001095608 6 1 0.000504936 0.000117024 -0.000232230 7 1 0.000505029 -0.000117279 -0.000232274 8 1 -0.001637277 0.000449282 0.001096022 9 6 -0.002088230 -0.000133947 0.001471745 10 1 -0.000517775 0.000078548 -0.000970385 11 1 0.000829690 0.000076501 0.000227312 12 6 -0.002088407 0.000134610 0.001469067 13 1 -0.000518287 -0.000078171 -0.000971278 14 1 0.000830284 -0.000076810 0.000226686 15 6 0.001657673 0.000000056 0.000891836 16 6 0.013033709 -0.000548919 -0.012748294 17 6 0.013033056 0.000547843 -0.012747282 18 1 0.000038928 0.000000121 0.000051508 19 1 0.000331718 0.000091641 -0.000094368 20 1 0.000332111 -0.000091670 -0.000094806 21 1 0.000172586 -0.000000020 0.000165147 22 8 0.002700171 -0.000233986 0.000417289 23 8 0.002700387 0.000232876 0.000413791 ------------------------------------------------------------------- Cartesian Forces: Max 0.013602979 RMS 0.004368424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548070 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06229 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152184 -1.399528 0.387807 2 6 0 -0.644877 -0.728027 1.441187 3 6 0 -0.644751 0.727962 1.441184 4 6 0 -1.152015 1.399532 0.387827 5 1 0 -0.981061 -2.465728 0.251872 6 1 0 -0.097287 -1.231217 2.234077 7 1 0 -0.097018 1.231065 2.234030 8 1 0 -0.980741 2.465703 0.251860 9 6 0 -2.125865 -0.771692 -0.570441 10 1 0 -3.136339 -1.125451 -0.261847 11 1 0 -1.987192 -1.154881 -1.598376 12 6 0 -2.125919 0.771815 -0.570270 13 1 0 -3.136324 1.125431 -0.261271 14 1 0 -1.987598 1.155238 -1.598162 15 6 0 2.378425 -0.000026 0.330541 16 6 0 0.704800 0.674564 -1.076505 17 6 0 0.704799 -0.674568 -1.076523 18 1 0 2.204398 -0.000051 1.413959 19 1 0 0.213140 1.448306 -1.625215 20 1 0 0.213114 -1.448301 -1.625224 21 1 0 3.425412 -0.000018 0.002320 22 8 0 1.722056 -1.167422 -0.242326 23 8 0 1.722051 1.167391 -0.242275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348289 0.000000 3 C 2.427613 1.455989 0.000000 4 C 2.799060 2.427604 1.348289 0.000000 5 H 1.088368 2.132392 3.424504 3.871427 0.000000 6 H 2.133038 1.087075 2.183296 3.382593 2.496841 7 H 3.382593 2.183299 1.087074 2.133042 4.286813 8 H 3.871419 3.424502 2.132399 1.088367 4.931432 9 C 1.503487 2.498375 2.913639 2.565321 2.203755 10 H 2.105716 3.043953 3.541675 3.276454 2.589493 11 H 2.168412 3.350068 3.819185 3.341788 2.480733 12 C 2.565308 2.913584 2.498345 1.503485 3.531049 13 H 3.276206 3.541323 3.043726 2.105692 4.219585 14 H 3.341978 3.819323 3.350139 2.168417 4.188930 15 C 3.798299 3.302101 3.301982 3.798164 4.167975 16 C 3.145545 3.182398 2.857078 2.473380 3.803701 17 C 2.473502 2.857156 3.182330 3.145468 2.795534 18 H 3.778646 2.940928 2.940815 3.778530 4.192512 19 H 3.745200 3.856869 3.264610 2.432770 4.502137 20 H 2.432839 3.264631 3.856801 3.745144 2.446365 21 H 4.802250 4.378080 4.377957 4.802103 5.055592 22 O 2.951643 2.937628 3.468208 3.904694 3.039190 23 O 3.904779 3.468285 2.937497 2.951471 4.555277 6 7 8 9 10 6 H 0.000000 7 H 2.462283 0.000000 8 H 4.286829 2.496858 0.000000 9 C 3.491649 3.999039 3.531036 0.000000 10 H 3.934039 4.584762 4.219820 1.114196 0.000000 11 H 4.273788 4.894163 4.188669 1.105764 1.762871 12 C 3.998981 3.491626 2.203766 1.543507 2.171564 13 H 4.584353 3.933836 2.589627 2.171563 2.250881 14 H 4.894334 4.273844 2.480657 2.188238 2.882167 15 C 3.356848 3.356587 4.167734 4.657881 5.659516 16 C 3.903242 3.451412 2.795314 3.218760 4.319499 17 C 3.451561 3.903090 3.803544 2.877187 3.952383 18 H 2.736077 2.735814 4.192318 4.825396 5.709494 19 H 4.708540 3.877778 2.446193 3.392916 4.438694 20 H 3.877845 4.708400 4.502017 2.653524 3.630684 21 H 4.348103 4.347828 5.055318 5.633845 6.662804 22 O 3.073541 3.897962 4.555100 3.882108 4.858616 23 O 3.898158 3.073297 3.038893 4.321365 5.372286 11 12 13 14 15 11 H 0.000000 12 C 2.188243 0.000000 13 H 2.882390 1.114200 0.000000 14 H 2.310119 1.105762 1.762878 0.000000 15 C 4.910501 4.657930 5.659447 4.910874 0.000000 16 C 3.296368 2.877274 3.952483 2.784274 2.288202 17 C 2.783855 3.218894 4.319589 3.296861 2.288200 18 H 5.289350 4.825411 5.709327 5.289650 1.097306 19 H 3.408631 2.653629 3.630909 2.220331 3.257469 20 H 2.219947 3.393070 4.438828 3.409146 3.257466 21 H 5.761269 5.633903 6.662769 5.761669 1.097229 22 O 3.949374 4.321470 5.372280 4.581983 1.456642 23 O 4.581533 3.882131 4.858593 3.949693 1.456642 16 17 18 19 20 16 C 0.000000 17 C 1.349131 0.000000 18 H 2.984344 2.984337 0.000000 19 H 1.068405 2.247083 3.911448 0.000000 20 H 2.247087 1.068405 3.911428 2.896607 0.000000 21 H 3.003440 3.003441 1.866440 3.881392 3.881402 22 O 2.263531 1.404850 2.082951 3.321331 2.065964 23 O 1.404855 2.263533 2.082952 2.065974 3.321337 21 22 23 21 H 0.000000 22 O 2.079448 0.000000 23 O 2.079449 2.334812 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8903469 1.0385650 0.9609683 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9967393996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312299958662E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012531224 -0.003398906 0.009152443 2 6 -0.000495554 -0.000656474 0.000309129 3 6 -0.000496150 0.000655393 0.000309789 4 6 -0.012534349 0.003400849 0.009156445 5 1 -0.001635604 -0.000405981 0.001100749 6 1 0.000402490 0.000090470 -0.000191271 7 1 0.000402521 -0.000090682 -0.000191308 8 1 -0.001635763 0.000406235 0.001101156 9 6 -0.002244178 -0.000109932 0.001457791 10 1 -0.000482305 0.000049915 -0.000927874 11 1 0.000786102 0.000082832 0.000235977 12 6 -0.002244472 0.000110734 0.001455319 13 1 -0.000482775 -0.000049554 -0.000928672 14 1 0.000786622 -0.000083083 0.000235404 15 6 0.001596917 0.000000062 0.000864131 16 6 0.012058869 -0.000370110 -0.011577532 17 6 0.012058544 0.000369176 -0.011576754 18 1 0.000018865 0.000000106 0.000047422 19 1 0.000445801 0.000063219 -0.000243922 20 1 0.000446111 -0.000063261 -0.000244257 21 1 0.000173002 -0.000000022 0.000181042 22 8 0.002803106 -0.000134841 0.000138975 23 8 0.002803426 0.000133855 0.000135817 ------------------------------------------------------------------- Cartesian Forces: Max 0.012534349 RMS 0.004013858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002303643 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32012 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166150 -1.403107 0.397965 2 6 0 -0.645464 -0.728697 1.441570 3 6 0 -0.645339 0.728632 1.441569 4 6 0 -1.165985 1.403113 0.397989 5 1 0 -1.003378 -2.471193 0.266893 6 1 0 -0.092262 -1.230179 2.231811 7 1 0 -0.091993 1.230025 2.231764 8 1 0 -1.003060 2.471171 0.266887 9 6 0 -2.128505 -0.771779 -0.568763 10 1 0 -3.143224 -1.125084 -0.274142 11 1 0 -1.976651 -1.153834 -1.595511 12 6 0 -2.128560 0.771904 -0.568594 13 1 0 -3.143215 1.125069 -0.273576 14 1 0 -1.977050 1.154187 -1.595305 15 6 0 2.380239 -0.000026 0.331529 16 6 0 0.718261 0.674125 -1.089300 17 6 0 0.718259 -0.674130 -1.089318 18 1 0 2.204492 -0.000050 1.414594 19 1 0 0.219692 1.449209 -1.629358 20 1 0 0.219670 -1.449205 -1.629370 21 1 0 3.427808 -0.000018 0.004934 22 8 0 1.724546 -1.167514 -0.242315 23 8 0 1.724541 1.167483 -0.242267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347240 0.000000 3 C 2.429951 1.457329 0.000000 4 C 2.806220 2.429943 1.347240 0.000000 5 H 1.088339 2.131727 3.427380 3.879933 0.000000 6 H 2.132166 1.087197 2.183418 3.383787 2.496227 7 H 3.383787 2.183421 1.087196 2.132169 4.288397 8 H 3.879924 3.427378 2.131733 1.088338 4.942364 9 C 1.503085 2.498541 2.914180 2.567336 2.202780 10 H 2.106619 3.056075 3.552372 3.279179 2.585280 11 H 2.166332 3.343151 3.813125 3.342036 2.480170 12 C 2.567322 2.914128 2.498514 1.503083 3.532953 13 H 3.278937 3.552033 3.055858 2.106596 4.219492 14 H 3.342221 3.813265 3.343225 2.166336 4.190370 15 C 3.814437 3.304245 3.304127 3.814305 4.190430 16 C 3.174563 3.198900 2.875356 2.508752 3.833579 17 C 2.508867 2.875433 3.198832 3.174492 2.834215 18 H 3.789898 2.941752 2.941639 3.789784 4.208823 19 H 3.763815 3.862949 3.270795 2.456087 4.523408 20 H 2.456157 3.270820 3.862885 3.763768 2.477119 21 H 4.819500 4.380233 4.380111 4.819357 5.080426 22 O 2.970115 2.940234 3.470906 3.920878 3.066013 23 O 3.920959 3.470984 2.940106 2.969948 4.576106 6 7 8 9 10 6 H 0.000000 7 H 2.460204 0.000000 8 H 4.288412 2.496243 0.000000 9 C 3.492797 3.999693 3.532940 0.000000 10 H 3.949584 4.597402 4.219723 1.114128 0.000000 11 H 4.266749 4.886998 4.190115 1.106000 1.762877 12 C 3.999640 3.492776 2.202791 1.543684 2.171361 13 H 4.597007 3.949392 2.585412 2.171360 2.250152 14 H 4.887172 4.266808 2.480093 2.187710 2.881061 15 C 3.352255 3.351992 4.190192 4.662071 5.669324 16 C 3.913196 3.463380 2.834002 3.235069 4.337361 17 C 3.463529 3.913042 3.833425 2.895613 3.972269 18 H 2.730593 2.730328 4.208629 4.827435 5.719754 19 H 4.710102 3.879877 2.476948 3.401717 4.446661 20 H 3.879948 4.709964 4.523296 2.664154 3.640158 21 H 4.343175 4.342899 5.080156 5.638914 6.672489 22 O 3.070182 3.894749 4.575932 3.887052 4.868059 23 O 3.894948 3.069941 3.065722 4.325887 5.380707 11 12 13 14 15 11 H 0.000000 12 C 2.187716 0.000000 13 H 2.881281 1.114131 0.000000 14 H 2.308021 1.105998 1.762884 0.000000 15 C 4.901760 4.662121 5.669263 4.902129 0.000000 16 C 3.295486 2.895701 3.972374 2.784097 2.288102 17 C 2.783682 3.235204 4.337457 3.295976 2.288100 18 H 5.279574 4.827451 5.719596 5.279872 1.097231 19 H 3.406010 2.664253 3.640379 2.216725 3.257810 20 H 2.216352 3.401875 4.446803 3.406521 3.257807 21 H 5.753337 5.638973 6.672461 5.753733 1.097298 22 O 3.940836 4.325994 5.380707 4.574133 1.456797 23 O 4.573686 3.887076 4.868042 3.941150 1.456798 16 17 18 19 20 16 C 0.000000 17 C 1.348255 0.000000 18 H 2.988793 2.988787 0.000000 19 H 1.068171 2.246950 3.912215 0.000000 20 H 2.246953 1.068171 3.912197 2.898414 0.000000 21 H 2.998910 2.998911 1.866452 3.881131 3.881140 22 O 2.263102 1.404797 2.082947 3.322005 2.065896 23 O 1.404802 2.263103 2.082948 2.065905 3.322010 21 22 23 21 H 0.000000 22 O 2.079731 0.000000 23 O 2.079732 2.334997 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8830108 1.0324544 0.9565034 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5368214992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.337506276423E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011472379 -0.002765381 0.008306407 2 6 -0.000522703 -0.000483246 0.000341980 3 6 -0.000523472 0.000482172 0.000342496 4 6 -0.011475056 0.002766945 0.008309732 5 1 -0.001592661 -0.000353406 0.001075964 6 1 0.000312873 0.000067704 -0.000154544 7 1 0.000312850 -0.000067875 -0.000154568 8 1 -0.001592819 0.000353648 0.001076353 9 6 -0.002330729 -0.000084324 0.001411933 10 1 -0.000441208 0.000027169 -0.000868212 11 1 0.000728020 0.000084335 0.000240921 12 6 -0.002331072 0.000085211 0.001409667 13 1 -0.000441629 -0.000026829 -0.000868921 14 1 0.000728472 -0.000084536 0.000240405 15 6 0.001518362 0.000000062 0.000831557 16 6 0.011083702 -0.000250563 -0.010412402 17 6 0.011083620 0.000249741 -0.010411850 18 1 -0.000004120 0.000000094 0.000042567 19 1 0.000520295 0.000043080 -0.000346189 20 1 0.000520545 -0.000043127 -0.000346448 21 1 0.000171315 -0.000000022 0.000196288 22 8 0.002873699 -0.000057747 -0.000130150 23 8 0.002874095 0.000056896 -0.000132986 ------------------------------------------------------------------- Cartesian Forces: Max 0.011475056 RMS 0.003664939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271053 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57797 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180075 -1.406255 0.407995 2 6 0 -0.646147 -0.729229 1.442035 3 6 0 -0.646023 0.729162 1.442034 4 6 0 -1.179914 1.406263 0.408023 5 1 0 -1.026836 -2.476435 0.282727 6 1 0 -0.088043 -1.229347 2.229836 7 1 0 -0.087774 1.229190 2.229788 8 1 0 -1.026521 2.476417 0.282727 9 6 0 -2.131460 -0.771842 -0.567000 10 1 0 -3.150130 -1.124982 -0.286575 11 1 0 -1.966083 -1.152711 -1.592366 12 6 0 -2.131515 0.771969 -0.566834 13 1 0 -3.150128 1.124972 -0.286019 14 1 0 -1.966475 1.153063 -1.592169 15 6 0 2.382113 -0.000026 0.332566 16 6 0 0.731724 0.673794 -1.101821 17 6 0 0.731722 -0.673800 -1.101837 18 1 0 2.204234 -0.000049 1.415212 19 1 0 0.227771 1.449852 -1.635066 20 1 0 0.227753 -1.449848 -1.635082 21 1 0 3.430388 -0.000019 0.008011 22 8 0 1.727320 -1.167553 -0.242550 23 8 0 1.727315 1.167520 -0.242505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346359 0.000000 3 C 2.431965 1.458390 0.000000 4 C 2.812519 2.431957 1.346359 0.000000 5 H 1.088329 2.131114 3.429994 3.887735 0.000000 6 H 2.131416 1.087303 2.183513 3.384911 2.495555 7 H 3.384911 2.183515 1.087303 2.131419 4.290051 8 H 3.887727 3.429992 2.131120 1.088328 4.952853 9 C 1.502740 2.498838 2.914747 2.569096 2.201787 10 H 2.107761 3.068329 3.563213 3.281985 2.580486 11 H 2.164148 3.336039 3.806781 3.341852 2.480001 12 C 2.569083 2.914698 2.498813 1.502738 3.534713 13 H 3.281749 3.562885 3.068122 2.107739 4.219239 14 H 3.342033 3.806925 3.336116 2.164153 4.191827 15 C 3.830452 3.306512 3.306395 3.830324 4.213790 16 C 3.203299 3.215307 2.893518 2.543718 3.864383 17 C 2.543827 2.893593 3.215239 3.203232 2.873855 18 H 3.800718 2.942295 2.942182 3.800605 4.225498 19 H 3.783315 3.870487 3.278941 2.481469 4.546174 20 H 2.481540 3.278969 3.870427 3.783276 2.511149 21 H 4.836720 4.382501 4.382380 4.836582 5.106364 22 O 2.988835 2.943348 3.473918 3.936976 3.094263 23 O 3.937054 3.473997 2.943224 2.988673 4.597786 6 7 8 9 10 6 H 0.000000 7 H 2.458537 0.000000 8 H 4.290065 2.495570 0.000000 9 C 3.493874 4.000350 3.534702 0.000000 10 H 3.964794 4.610014 4.219467 1.114017 0.000000 11 H 4.259358 4.879586 4.191578 1.106249 1.762903 12 C 4.000301 3.493855 2.201797 1.543811 2.171300 13 H 4.609632 3.964613 2.580617 2.171300 2.249955 14 H 4.879764 4.259421 2.479922 2.187110 2.880122 15 C 3.348512 3.348249 4.213555 4.666611 5.679311 16 C 3.923505 3.475580 2.873647 3.251726 4.355343 17 C 3.475729 3.923350 3.864234 2.914357 3.992116 18 H 2.725678 2.725411 4.225303 4.829397 5.729814 19 H 4.713311 3.883987 2.510978 3.412134 4.456278 20 H 3.884061 4.713175 4.546069 2.677008 3.651588 21 H 4.339021 4.338746 5.106098 5.644511 6.682480 22 O 3.067907 3.892479 4.597616 3.892561 4.877834 23 O 3.892681 3.067668 3.093977 4.330886 5.389525 11 12 13 14 15 11 H 0.000000 12 C 2.187116 0.000000 13 H 2.880339 1.114020 0.000000 14 H 2.305774 1.106247 1.762910 0.000000 15 C 4.892939 4.666662 5.679257 4.893305 0.000000 16 C 3.294680 2.914444 3.992226 2.783957 2.288074 17 C 2.783545 3.251861 4.355445 3.295166 2.288072 18 H 5.269317 4.829414 5.729664 5.269613 1.097162 19 H 3.404138 2.677102 3.651805 2.214642 3.258053 20 H 2.214278 3.412296 4.456428 3.404646 3.258050 21 H 5.745590 5.644571 6.682459 5.745982 1.097368 22 O 3.932359 4.330994 5.389532 4.566272 1.456925 23 O 4.565829 3.892586 4.877823 3.932670 1.456925 16 17 18 19 20 16 C 0.000000 17 C 1.347594 0.000000 18 H 2.992959 2.992954 0.000000 19 H 1.067981 2.246819 3.913159 0.000000 20 H 2.246822 1.067981 3.913143 2.899699 0.000000 21 H 2.994752 2.994753 1.866459 3.880539 3.880546 22 O 2.262767 1.404771 2.082952 3.322431 2.065802 23 O 1.404775 2.262768 2.082953 2.065810 3.322435 21 22 23 21 H 0.000000 22 O 2.079990 0.000000 23 O 2.079991 2.335073 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8759487 1.0261797 0.9519523 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0714718259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360599604597E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010450154 -0.002208118 0.007500418 2 6 -0.000569666 -0.000356617 0.000364673 3 6 -0.000570553 0.000355582 0.000365084 4 6 -0.010452422 0.002209368 0.007503155 5 1 -0.001518243 -0.000296841 0.001028695 6 1 0.000236735 0.000049082 -0.000122755 7 1 0.000236668 -0.000049218 -0.000122763 8 1 -0.001518398 0.000297064 0.001029061 9 6 -0.002361801 -0.000061043 0.001346571 10 1 -0.000398541 0.000010768 -0.000797814 11 1 0.000660737 0.000081924 0.000242358 12 6 -0.002362147 0.000061965 0.001344508 13 1 -0.000398909 -0.000010453 -0.000798438 14 1 0.000661127 -0.000082085 0.000241898 15 6 0.001427929 0.000000060 0.000796794 16 6 0.010133879 -0.000170323 -0.009294209 17 6 0.010133962 0.000169590 -0.009293845 18 1 -0.000028461 0.000000082 0.000037228 19 1 0.000562887 0.000029238 -0.000409401 20 1 0.000563095 -0.000029286 -0.000409606 21 1 0.000167955 -0.000000021 0.000210689 22 8 0.002921939 -0.000003409 -0.000379886 23 8 0.002922383 0.000002693 -0.000382413 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452422 RMS 0.003331166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002386930 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83582 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193967 -1.408988 0.417903 2 6 0 -0.646970 -0.729650 1.442581 3 6 0 -0.646848 0.729582 1.442580 4 6 0 -1.193808 1.408998 0.417935 5 1 0 -1.051143 -2.481357 0.299169 6 1 0 -0.084582 -1.228699 2.228136 7 1 0 -0.084315 1.228540 2.228088 8 1 0 -1.050830 2.481342 0.299174 9 6 0 -2.134715 -0.771881 -0.565162 10 1 0 -3.157025 -1.125096 -0.299002 11 1 0 -1.955633 -1.151554 -1.588943 12 6 0 -2.134770 0.772008 -0.564999 13 1 0 -3.157030 1.125092 -0.298455 14 1 0 -1.956019 1.151903 -1.588754 15 6 0 2.384039 -0.000026 0.333656 16 6 0 0.745196 0.673542 -1.114051 17 6 0 0.745195 -0.673549 -1.114068 18 1 0 2.203546 -0.000047 1.415805 19 1 0 0.237168 1.450300 -1.642077 20 1 0 0.237153 -1.450297 -1.642097 21 1 0 3.433159 -0.000019 0.011617 22 8 0 1.730405 -1.167548 -0.243057 23 8 0 1.730401 1.167515 -0.243014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345611 0.000000 3 C 2.433676 1.459232 0.000000 4 C 2.817985 2.433669 1.345611 0.000000 5 H 1.088334 2.130545 3.432342 3.894781 0.000000 6 H 2.130771 1.087395 2.183599 3.385949 2.494857 7 H 3.385949 2.183601 1.087394 2.130773 4.291716 8 H 3.894772 3.432340 2.130551 1.088334 4.962699 9 C 1.502441 2.499239 2.915333 2.570606 2.200796 10 H 2.109063 3.080562 3.574064 3.284791 2.575265 11 H 2.161907 3.328774 3.800227 3.341312 2.480210 12 C 2.570593 2.915288 2.499217 1.502440 3.536300 13 H 3.284561 3.573747 3.080364 2.109042 4.218813 14 H 3.341491 3.800374 3.328854 2.161912 4.193284 15 C 3.846349 3.308940 3.308824 3.846224 4.237767 16 C 3.231744 3.231631 2.911579 2.578297 3.895820 17 C 2.578401 2.911653 3.231564 3.231682 2.914144 18 H 3.811039 2.942529 2.942417 3.810927 4.242260 19 H 3.803577 3.879304 3.288774 2.508596 4.570132 20 H 2.508667 3.288805 3.879247 3.803544 2.547803 21 H 4.853922 4.384914 4.384795 4.853787 5.133097 22 O 3.007842 2.947040 3.477327 3.953040 3.123638 23 O 3.953114 3.477407 2.946918 3.007685 4.620089 6 7 8 9 10 6 H 0.000000 7 H 2.457239 0.000000 8 H 4.291729 2.494870 0.000000 9 C 3.494888 4.001009 3.536289 0.000000 10 H 3.979582 4.622482 4.219037 1.113877 0.000000 11 H 4.251691 4.872003 4.193041 1.106504 1.762950 12 C 4.000963 3.494872 2.200805 1.543889 2.171351 13 H 4.622113 3.979410 2.575394 2.171351 2.250188 14 H 4.872186 4.251757 2.480130 2.186462 2.879341 15 C 3.345561 3.345298 4.237535 4.671484 5.689414 16 C 3.934116 3.487980 2.913942 3.268702 4.373413 17 C 3.488129 3.933959 3.895676 2.933402 4.011926 18 H 2.721211 2.720944 4.242066 4.831197 5.739514 19 H 4.717956 3.889822 2.547635 3.423984 4.467334 20 H 3.889900 4.717821 4.570034 2.691801 3.664711 21 H 4.335563 4.335288 5.132836 5.650634 6.692743 22 O 3.066710 3.891144 4.619923 3.898648 4.887935 23 O 3.891348 3.066474 3.123357 4.336376 5.398717 11 12 13 14 15 11 H 0.000000 12 C 2.186469 0.000000 13 H 2.879554 1.113880 0.000000 14 H 2.303458 1.106502 1.762957 0.000000 15 C 4.884174 4.671537 5.689367 4.884537 0.000000 16 C 3.294082 2.933490 4.012040 2.784015 2.288090 17 C 2.783606 3.268839 4.373521 3.294565 2.288088 18 H 5.258635 4.831215 5.739372 5.258930 1.097099 19 H 3.403064 2.691890 3.664923 2.214036 3.258224 20 H 2.213680 3.424149 4.467491 3.403571 3.258221 21 H 5.738197 5.650695 6.692728 5.738585 1.097434 22 O 3.924097 4.336486 5.398730 4.558561 1.457032 23 O 4.558120 3.898673 4.887930 3.924405 1.457032 16 17 18 19 20 16 C 0.000000 17 C 1.347091 0.000000 18 H 2.996778 2.996773 0.000000 19 H 1.067828 2.246691 3.914179 0.000000 20 H 2.246693 1.067829 3.914165 2.900597 0.000000 21 H 2.990979 2.990980 1.866466 3.879754 3.879759 22 O 2.262494 1.404754 2.082965 3.322671 2.065687 23 O 1.404758 2.262495 2.082966 2.065694 3.322674 21 22 23 21 H 0.000000 22 O 2.080229 0.000000 23 O 2.080230 2.335064 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691709 1.0197480 0.9473101 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6018362486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381647660848E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009477633 -0.001732854 0.006741907 2 6 -0.000633701 -0.000264173 0.000382446 3 6 -0.000634653 0.000263204 0.000382780 4 6 -0.009479540 0.001733851 0.006744147 5 1 -0.001421567 -0.000240692 0.000965591 6 1 0.000173136 0.000034506 -0.000095825 7 1 0.000173034 -0.000034613 -0.000095817 8 1 -0.001421713 0.000240890 0.000965928 9 6 -0.002350442 -0.000042174 0.001272161 10 1 -0.000356929 -0.000000008 -0.000721640 11 1 0.000588666 0.000076747 0.000240609 12 6 -0.002350761 0.000043087 0.001270300 13 1 -0.000357246 0.000000295 -0.000722185 14 1 0.000589001 -0.000076875 0.000240204 15 6 0.001330567 0.000000055 0.000761680 16 6 0.009224733 -0.000116084 -0.008246386 17 6 0.009224921 0.000115425 -0.008246170 18 1 -0.000052804 0.000000072 0.000031614 19 1 0.000580930 0.000019862 -0.000442290 20 1 0.000581107 -0.000019909 -0.000442454 21 1 0.000163241 -0.000000021 0.000223980 22 8 0.002953596 0.000030704 -0.000604176 23 8 0.002954058 -0.000031296 -0.000606404 ------------------------------------------------------------------- Cartesian Forces: Max 0.009479540 RMS 0.003017546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002592798 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09367 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207828 -1.411329 0.427692 2 6 0 -0.647983 -0.729984 1.443215 3 6 0 -0.647862 0.729914 1.443215 4 6 0 -1.207672 1.411340 0.427727 5 1 0 -1.076025 -2.485885 0.316027 6 1 0 -0.081838 -1.228209 2.226700 7 1 0 -0.081573 1.228048 2.226652 8 1 0 -1.075714 2.485874 0.316038 9 6 0 -2.138261 -0.771897 -0.563250 10 1 0 -3.163896 -1.125375 -0.311290 11 1 0 -1.945436 -1.150397 -1.585245 12 6 0 -2.138317 0.772025 -0.563089 13 1 0 -3.163907 1.125376 -0.310752 14 1 0 -1.945817 1.150744 -1.585063 15 6 0 2.386009 -0.000026 0.334804 16 6 0 0.758683 0.673348 -1.125986 17 6 0 0.758681 -0.673356 -1.126002 18 1 0 2.202349 -0.000046 1.416365 19 1 0 0.247705 1.450606 -1.650168 20 1 0 0.247693 -1.450603 -1.650189 21 1 0 3.436126 -0.000019 0.015820 22 8 0 1.733834 -1.167514 -0.243857 23 8 0 1.733830 1.167480 -0.243817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344971 0.000000 3 C 2.435112 1.459898 0.000000 4 C 2.822669 2.435105 1.344971 0.000000 5 H 1.088353 2.130014 3.434420 3.901047 0.000000 6 H 2.130215 1.087472 2.183684 3.386890 2.494158 7 H 3.386890 2.183686 1.087471 2.130217 4.293335 8 H 3.901039 3.434418 2.130019 1.088352 4.971758 9 C 1.502179 2.499717 2.915926 2.571877 2.199825 10 H 2.110466 3.092644 3.584804 3.287535 2.569771 11 H 2.159645 3.321401 3.793526 3.340486 2.480774 12 C 2.571866 2.915885 2.499698 1.502179 3.537695 13 H 3.287311 3.584499 3.092455 2.110446 4.218211 14 H 3.340663 3.793676 3.321484 2.159650 4.194729 15 C 3.862133 3.311574 3.311459 3.862011 4.262103 16 C 3.259901 3.247898 2.929567 2.612509 3.927633 17 C 2.612609 2.929640 3.247831 3.259843 2.954802 18 H 3.820798 2.942434 2.942322 3.820688 4.258858 19 H 3.824493 3.889248 3.300069 2.537185 4.595013 20 H 2.537257 3.300103 3.889193 3.824466 2.586512 21 H 4.871113 4.387511 4.387393 4.870982 5.160345 22 O 3.027176 2.951389 3.481224 3.969127 3.153867 23 O 3.969198 3.481305 2.951271 3.027024 4.642821 6 7 8 9 10 6 H 0.000000 7 H 2.456257 0.000000 8 H 4.293347 2.494171 0.000000 9 C 3.495842 4.001662 3.537686 0.000000 10 H 3.993877 4.634703 4.218432 1.113714 0.000000 11 H 4.243816 4.864314 4.194491 1.106760 1.763018 12 C 4.001620 3.495827 2.199833 1.543922 2.171485 13 H 4.634347 3.993713 2.569897 2.171485 2.250751 14 H 4.864501 4.243884 2.480692 2.185791 2.878703 15 C 3.343348 3.343086 4.261875 4.676676 5.699588 16 C 3.944984 3.500558 2.954605 3.285983 4.391556 17 C 3.500706 3.944827 3.927495 2.952740 4.031711 18 H 2.717082 2.716815 4.258663 4.832754 5.748717 19 H 4.723849 3.897139 2.586345 3.437112 4.479654 20 H 3.897220 4.723716 4.594922 2.708293 3.679316 21 H 4.332726 4.332452 5.160087 5.657288 6.703262 22 O 3.066594 3.890738 4.642659 3.905335 4.898375 23 O 3.890942 3.066362 3.153591 4.342385 5.408278 11 12 13 14 15 11 H 0.000000 12 C 2.185798 0.000000 13 H 2.878914 1.113717 0.000000 14 H 2.301141 1.106758 1.763024 0.000000 15 C 4.875588 4.676730 5.699547 4.875949 0.000000 16 C 3.293816 2.952828 4.031828 2.784417 2.288128 17 C 2.784012 3.286122 4.391670 3.294297 2.288127 18 H 5.247579 4.832774 5.748583 5.247872 1.097044 19 H 3.402837 2.708378 3.679525 2.214880 3.258341 20 H 2.214533 3.437282 4.479818 3.403342 3.258339 21 H 5.731317 5.657350 6.703253 5.731701 1.097496 22 O 3.916202 4.342496 5.408297 4.551152 1.457124 23 O 4.550713 3.905361 4.898375 3.916507 1.457124 16 17 18 19 20 16 C 0.000000 17 C 1.346705 0.000000 18 H 3.000196 3.000192 0.000000 19 H 1.067705 2.246566 3.915181 0.000000 20 H 2.246569 1.067705 3.915169 2.901209 0.000000 21 H 2.987616 2.987616 1.866476 3.878899 3.878903 22 O 2.262265 1.404740 2.082984 3.322776 2.065557 23 O 1.404743 2.262266 2.082986 2.065563 3.322778 21 22 23 21 H 0.000000 22 O 2.080451 0.000000 23 O 2.080451 2.334994 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626767 1.0131622 0.9425681 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1284030691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400747080085E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008560209 -0.001337687 0.006033305 2 6 -0.000711196 -0.000196685 0.000398327 3 6 -0.000712169 0.000195804 0.000398616 4 6 -0.008561798 0.001338482 0.006035130 5 1 -0.001310633 -0.000188144 0.000892216 6 1 0.000120364 0.000023527 -0.000073163 7 1 0.000120239 -0.000023610 -0.000073141 8 1 -0.001310768 0.000188317 0.000892521 9 6 -0.002307935 -0.000028313 0.001196590 10 1 -0.000317890 -0.000006383 -0.000643369 11 1 0.000515253 0.000069938 0.000236019 12 6 -0.002308209 0.000029182 0.001194929 13 1 -0.000318158 0.000006640 -0.000643842 14 1 0.000515540 -0.000070041 0.000235666 15 6 0.001230339 0.000000049 0.000727286 16 6 0.008365457 -0.000079148 -0.007280967 17 6 0.008365698 0.000078555 -0.007280855 18 1 -0.000076043 0.000000062 0.000025839 19 1 0.000580740 0.000013508 -0.000452690 20 1 0.000580892 -0.000013553 -0.000452824 21 1 0.000157388 -0.000000020 0.000235856 22 8 0.002971320 0.000048683 -0.000799752 23 8 0.002971777 -0.000049165 -0.000801695 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561798 RMS 0.002726403 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 = 0.002845598 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35152 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221653 -1.413309 0.437354 2 6 0 -0.649239 -0.730248 1.443950 3 6 0 -0.649120 0.730176 1.443951 4 6 0 -1.221499 1.413321 0.437392 5 1 0 -1.101225 -2.489973 0.333126 6 1 0 -0.079787 -1.227850 2.225519 7 1 0 -0.079525 1.227688 2.225472 8 1 0 -1.100916 2.489965 0.333142 9 6 0 -2.142093 -0.771894 -0.561258 10 1 0 -3.170740 -1.125775 -0.323316 11 1 0 -1.935619 -1.149266 -1.581276 12 6 0 -2.142149 0.772024 -0.561101 13 1 0 -3.170757 1.125780 -0.322787 14 1 0 -1.935995 1.149611 -1.581101 15 6 0 2.388019 -0.000026 0.336017 16 6 0 0.772187 0.673198 -1.137624 17 6 0 0.772186 -0.673207 -1.137640 18 1 0 2.200571 -0.000045 1.416882 19 1 0 0.259234 1.450807 -1.659145 20 1 0 0.259224 -1.450805 -1.659170 21 1 0 3.439297 -0.000020 0.020688 22 8 0 1.737640 -1.167460 -0.244973 23 8 0 1.737638 1.167426 -0.244935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344420 0.000000 3 C 2.436300 1.460424 0.000000 4 C 2.826630 2.436294 1.344420 0.000000 5 H 1.088380 2.129520 3.436232 3.906538 0.000000 6 H 2.129738 1.087535 2.183771 3.387726 2.493479 7 H 3.387726 2.183773 1.087535 2.129740 4.294863 8 H 3.906531 3.436230 2.129524 1.088379 4.979938 9 C 1.501949 2.500242 2.916513 2.572929 2.198891 10 H 2.111928 3.104455 3.595324 3.290172 2.564146 11 H 2.157391 3.313962 3.786737 3.339438 2.481662 12 C 2.572918 2.916476 2.500224 1.501948 3.538897 13 H 3.289954 3.595031 3.104274 2.111909 4.217446 14 H 3.339612 3.786891 3.314048 2.157398 4.196150 15 C 3.877804 3.314465 3.314351 3.877686 4.286568 16 C 3.287775 3.264145 2.947522 2.646364 3.959599 17 C 2.646460 2.947595 3.264078 3.287721 2.995573 18 H 3.829935 2.941997 2.941886 3.829826 4.275058 19 H 3.845972 3.900195 3.312645 2.566992 4.620577 20 H 2.567064 3.312682 3.900144 3.845951 2.626772 21 H 4.888297 4.390334 4.390218 4.888168 5.187853 22 O 3.046872 2.956487 3.485701 3.985293 3.184712 23 O 3.985362 3.485783 2.956372 3.046724 4.665818 6 7 8 9 10 6 H 0.000000 7 H 2.455538 0.000000 8 H 4.294874 2.493491 0.000000 9 C 3.496731 4.002297 3.538888 0.000000 10 H 4.007614 4.646582 4.217663 1.113536 0.000000 11 H 4.235797 4.856576 4.195918 1.107013 1.763105 12 C 4.002260 3.496718 2.198899 1.543919 2.171677 13 H 4.646238 4.007458 2.564270 2.171678 2.251555 14 H 4.856767 4.235868 2.481578 2.185118 2.878194 15 C 3.341831 3.341571 4.286343 4.682178 5.709802 16 C 3.956081 3.513301 2.995382 3.303561 4.409771 17 C 3.513449 3.955925 3.959466 2.972369 4.051495 18 H 2.713196 2.712929 4.274864 4.833996 5.757304 19 H 4.730830 3.905738 2.626608 3.451395 4.493099 20 H 3.905822 4.730700 4.620493 2.726289 3.695241 21 H 4.330450 4.330178 5.187599 5.664482 6.714034 22 O 3.067576 3.891263 4.665660 3.912651 4.909183 23 O 3.891468 3.067348 3.184442 4.348946 5.418218 11 12 13 14 15 11 H 0.000000 12 C 2.185124 0.000000 13 H 2.878401 1.113539 0.000000 14 H 2.298877 1.107011 1.763111 0.000000 15 C 4.867300 4.682233 5.709768 4.867659 0.000000 16 C 3.293997 2.972457 4.051616 2.785299 2.288178 17 C 2.784898 3.303702 4.409891 3.294476 2.288177 18 H 5.236194 4.834018 5.757177 5.236486 1.096998 19 H 3.403501 2.726369 3.695447 2.217169 3.258422 20 H 2.216829 3.451568 4.493271 3.404005 3.258419 21 H 5.725101 5.664545 6.714030 5.725482 1.097550 22 O 3.908820 4.349058 5.418244 4.544189 1.457204 23 O 4.543752 3.912678 4.909188 3.909122 1.457204 16 17 18 19 20 16 C 0.000000 17 C 1.346406 0.000000 18 H 3.003171 3.003167 0.000000 19 H 1.067605 2.246447 3.916083 0.000000 20 H 2.246449 1.067605 3.916073 2.901612 0.000000 21 H 2.984692 2.984692 1.866493 3.878084 3.878087 22 O 2.262068 1.404721 2.083009 3.322784 2.065418 23 O 1.404724 2.262068 2.083010 2.065423 3.322785 21 22 23 21 H 0.000000 22 O 2.080655 0.000000 23 O 2.080656 2.334886 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8564588 1.0064229 0.9377156 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6511964624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418012510492E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007699487 -0.001016366 0.005374473 2 6 -0.000797752 -0.000147378 0.000414180 3 6 -0.000798707 0.000146598 0.000414443 4 6 -0.007700804 0.001017005 0.005375958 5 1 -0.001192034 -0.000141259 0.000813018 6 1 0.000076497 0.000015590 -0.000053959 7 1 0.000076361 -0.000015654 -0.000053925 8 1 -0.001192156 0.000141408 0.000813288 9 6 -0.002243478 -0.000019029 0.001124933 10 1 -0.000282265 -0.000009635 -0.000565630 11 1 0.000443031 0.000062447 0.000228934 12 6 -0.002243700 0.000019830 0.001123470 13 1 -0.000282490 0.000009862 -0.000566038 14 1 0.000443278 -0.000062530 0.000228631 15 6 0.001130470 0.000000044 0.000693992 16 6 0.007561424 -0.000053864 -0.006402875 17 6 0.007561688 0.000053331 -0.006402828 18 1 -0.000097308 0.000000053 0.000019945 19 1 0.000567403 0.000009153 -0.000447004 20 1 0.000567535 -0.000009197 -0.000447113 21 1 0.000150533 -0.000000018 0.000245987 22 8 0.002975764 0.000054958 -0.000965103 23 8 0.002976199 -0.000055348 -0.000966777 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700804 RMS 0.002458516 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 = 0.003113793 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60937 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235428 -1.414962 0.446879 2 6 0 -0.650799 -0.730454 1.444801 3 6 0 -0.650681 0.730381 1.444802 4 6 0 -1.235276 1.414976 0.446920 5 1 0 -1.126505 -2.493596 0.350295 6 1 0 -0.078422 -1.227596 2.224595 7 1 0 -0.078162 1.227433 2.224549 8 1 0 -1.126199 2.493592 0.350317 9 6 0 -2.146212 -0.771878 -0.559177 10 1 0 -3.177565 -1.126258 -0.334960 11 1 0 -1.926304 -1.148178 -1.577047 12 6 0 -2.146269 0.772009 -0.559022 13 1 0 -3.177586 1.126268 -0.334438 14 1 0 -1.926674 1.148522 -1.576879 15 6 0 2.390063 -0.000026 0.337301 16 6 0 0.785713 0.673082 -1.148969 17 6 0 0.785713 -0.673092 -1.148985 18 1 0 2.198146 -0.000044 1.417346 19 1 0 0.271629 1.450931 -1.668849 20 1 0 0.271622 -1.450930 -1.668875 21 1 0 3.442675 -0.000020 0.026291 22 8 0 1.741861 -1.167397 -0.246425 23 8 0 1.741859 1.167363 -0.246389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343945 0.000000 3 C 2.437268 1.460836 0.000000 4 C 2.829938 2.437263 1.343945 0.000000 5 H 1.088414 2.129063 3.437788 3.911279 0.000000 6 H 2.129329 1.087587 2.183858 3.388455 2.492837 7 H 3.388454 2.183860 1.087587 2.129331 4.296267 8 H 3.911272 3.437786 2.129066 1.088413 4.987188 9 C 1.501744 2.500780 2.917075 2.573784 2.198012 10 H 2.113414 3.115887 3.605523 3.292672 2.558522 11 H 2.155171 3.306504 3.779916 3.338220 2.482836 12 C 2.573774 2.917042 2.500765 1.501743 3.539909 13 H 3.292459 3.605241 3.115713 2.113395 4.216540 14 H 3.338393 3.780073 3.306592 2.155177 4.197534 15 C 3.893358 3.317668 3.317556 3.893242 4.310953 16 C 3.315369 3.280415 2.965495 2.679863 3.991519 17 C 2.679956 2.965566 3.280350 3.315318 3.036224 18 H 3.838389 2.941214 2.941104 3.838280 4.290653 19 H 3.867928 3.912049 3.326359 2.597794 4.646614 20 H 2.597867 3.326398 3.912001 3.867913 2.668138 21 H 4.905467 4.393431 4.393316 4.905341 5.215392 22 O 3.066954 2.962429 3.490856 4.001590 3.215961 23 O 4.001657 3.490938 2.962318 3.066810 4.688941 6 7 8 9 10 6 H 0.000000 7 H 2.455028 0.000000 8 H 4.296277 2.492847 0.000000 9 C 3.497545 4.002899 3.539901 0.000000 10 H 4.020731 4.658030 4.216754 1.113349 0.000000 11 H 4.227701 4.848843 4.197307 1.107258 1.763212 12 C 4.002866 3.497534 2.198019 1.543887 2.171910 13 H 4.657698 4.020582 2.558642 2.171911 2.252526 14 H 4.849039 4.227775 2.482752 2.184457 2.877797 15 C 3.340991 3.340733 4.310731 4.687987 5.720036 16 C 3.967397 3.526218 3.036038 3.321438 4.428070 17 C 3.526365 3.967242 3.991391 2.992293 4.071310 18 H 2.709482 2.709217 4.290459 4.834855 5.765171 19 H 4.738771 3.915463 2.667976 3.466729 4.507560 20 H 3.915549 4.738642 4.646536 2.745627 3.712362 21 H 4.328696 4.328427 5.215142 5.672231 6.725064 22 O 3.069690 3.892738 4.688786 3.920633 4.920395 23 O 3.892944 3.069466 3.215696 4.356098 5.428561 11 12 13 14 15 11 H 0.000000 12 C 2.184463 0.000000 13 H 2.878001 1.113351 0.000000 14 H 2.296699 1.107256 1.763217 0.000000 15 C 4.859424 4.688043 5.720008 4.859781 0.000000 16 C 3.294734 2.992381 4.071435 2.786789 2.288233 17 C 2.786391 3.321580 4.428196 3.295211 2.288232 18 H 5.224527 4.834877 5.765051 5.224818 1.096963 19 H 3.405099 2.745703 3.712566 2.220911 3.258477 20 H 2.220579 3.466906 4.507739 3.405602 3.258475 21 H 5.719693 5.672294 6.725066 5.720071 1.097598 22 O 3.902097 4.356211 5.428592 4.537812 1.457277 23 O 4.537378 3.920662 4.920405 3.902396 1.457278 16 17 18 19 20 16 C 0.000000 17 C 1.346174 0.000000 18 H 3.005667 3.005664 0.000000 19 H 1.067524 2.246333 3.916809 0.000000 20 H 2.246335 1.067524 3.916801 2.901862 0.000000 21 H 2.982239 2.982239 1.866518 3.877408 3.877410 22 O 2.261895 1.404697 2.083037 3.322727 2.065274 23 O 1.404699 2.261895 2.083038 2.065279 3.322728 21 22 23 21 H 0.000000 22 O 2.080844 0.000000 23 O 2.080844 2.334760 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8505054 0.9995293 0.9327409 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1699349368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433569339433E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006895517 -0.000760403 0.004764218 2 6 -0.000888518 -0.000111324 0.000431194 3 6 -0.000889423 0.000110652 0.000431444 4 6 -0.006896600 0.000760919 0.004765425 5 1 -0.001070964 -0.000101150 0.000731444 6 1 0.000039793 0.000010084 -0.000037393 7 1 0.000039652 -0.000010133 -0.000037349 8 1 -0.001071072 0.000101275 0.000731680 9 6 -0.002164289 -0.000013386 0.001059759 10 1 -0.000250428 -0.000010841 -0.000490271 11 1 0.000373772 0.000054944 0.000219665 12 6 -0.002164454 0.000014104 0.001058486 13 1 -0.000250612 0.000011039 -0.000490620 14 1 0.000373983 -0.000055013 0.000219407 15 6 0.001033443 0.000000037 0.000661597 16 6 0.006815499 -0.000036518 -0.005612577 17 6 0.006815759 0.000036038 -0.005612565 18 1 -0.000115934 0.000000045 0.000013913 19 1 0.000544864 0.000006118 -0.000430191 20 1 0.000544979 -0.000006160 -0.000430279 21 1 0.000142753 -0.000000016 0.000254037 22 8 0.002966459 0.000053591 -0.001099801 23 8 0.002966852 -0.000053902 -0.001101225 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896600 RMS 0.002213772 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 = 0.003373937 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86722 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249130 -1.416324 0.456246 2 6 0 -0.652724 -0.730615 1.445787 3 6 0 -0.652608 0.730541 1.445789 4 6 0 -1.248980 1.416339 0.456289 5 1 0 -1.151641 -2.496750 0.367372 6 1 0 -0.077753 -1.227421 2.223944 7 1 0 -0.077497 1.227257 2.223899 8 1 0 -1.151337 2.496749 0.367400 9 6 0 -2.150623 -0.771852 -0.556989 10 1 0 -3.184382 -1.126796 -0.346099 11 1 0 -1.917609 -1.147143 -1.572570 12 6 0 -2.150680 0.771985 -0.556836 13 1 0 -3.184408 1.126811 -0.345585 14 1 0 -1.917975 1.147486 -1.572408 15 6 0 2.392139 -0.000026 0.338663 16 6 0 0.799263 0.672991 -1.160026 17 6 0 0.799264 -0.673002 -1.160042 18 1 0 2.195015 -0.000043 1.417747 19 1 0 0.284781 1.450999 -1.679136 20 1 0 0.284777 -1.450999 -1.679165 21 1 0 3.446266 -0.000021 0.032689 22 8 0 1.746531 -1.167333 -0.248229 23 8 0 1.746530 1.167298 -0.248195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343535 0.000000 3 C 2.438045 1.461157 0.000000 4 C 2.832663 2.438040 1.343535 0.000000 5 H 1.088450 2.128645 3.439103 3.915309 0.000000 6 H 2.128982 1.087628 2.183941 3.389077 2.492246 7 H 3.389076 2.183943 1.087628 2.128983 4.297523 8 H 3.915303 3.439101 2.128648 1.088449 4.993499 9 C 1.501560 2.501303 2.917594 2.574465 2.197199 10 H 2.114896 3.126836 3.615306 3.295017 2.553008 11 H 2.153002 3.299077 3.773117 3.336881 2.484255 12 C 2.574457 2.917564 2.501289 1.501559 3.540744 13 H 3.294810 3.615034 3.126669 2.114878 4.215524 14 H 3.337052 3.773278 3.299168 2.153010 4.198866 15 C 3.908780 3.321246 3.321135 3.908666 4.335070 16 C 3.342677 3.296762 2.983540 2.712995 4.023212 17 C 2.713085 2.983611 3.296698 3.342630 3.076537 18 H 3.846098 2.940092 2.939982 3.845990 4.305455 19 H 3.890281 3.924730 3.341094 2.629385 4.672925 20 H 2.629459 3.341135 3.924684 3.890270 2.710204 21 H 4.922607 4.396855 4.396741 4.922484 5.242749 22 O 3.087437 2.969316 3.496783 4.018059 3.247417 23 O 4.018124 3.496866 2.969209 3.087297 4.712066 6 7 8 9 10 6 H 0.000000 7 H 2.454678 0.000000 8 H 4.297532 2.492255 0.000000 9 C 3.498274 4.003452 3.540737 0.000000 10 H 4.033161 4.668959 4.215735 1.113156 0.000000 11 H 4.219601 4.841174 4.198643 1.107495 1.763337 12 C 4.003422 3.498264 2.197205 1.543837 2.172168 13 H 4.668639 4.033017 2.553126 2.172170 2.253607 14 H 4.841373 4.219677 2.484170 2.183818 2.877495 15 C 3.340830 3.340575 4.334851 4.694102 5.730278 16 C 3.978942 3.539332 3.076356 3.339619 4.446475 17 C 3.539478 3.978788 4.023089 3.012520 4.091193 18 H 2.705899 2.705635 4.305261 4.835271 5.772229 19 H 4.747568 3.926193 2.710044 3.483027 4.522953 20 H 3.926280 4.747442 4.672854 2.766169 3.730581 21 H 4.327449 4.327184 5.242504 5.680547 6.736363 22 O 3.072990 3.895197 4.711914 3.929319 4.932051 23 O 3.895402 3.072771 3.247158 4.363881 5.439332 11 12 13 14 15 11 H 0.000000 12 C 2.183824 0.000000 13 H 2.877697 1.113158 0.000000 14 H 2.294629 1.107493 1.763343 0.000000 15 C 4.852073 4.694159 5.730255 4.852428 0.000000 16 C 3.296130 3.012608 4.091320 2.789012 2.288290 17 C 2.788617 3.339762 4.446606 3.296605 2.288289 18 H 5.212630 4.835294 5.772116 5.212920 1.096940 19 H 3.407670 2.766241 3.730781 2.226127 3.258519 20 H 2.225802 3.483207 4.523138 3.408172 3.258516 21 H 5.715234 5.680611 6.736369 5.715609 1.097636 22 O 3.896179 4.363995 5.439369 4.532156 1.457346 23 O 4.531723 3.929348 4.932065 3.896476 1.457346 16 17 18 19 20 16 C 0.000000 17 C 1.345993 0.000000 18 H 3.007658 3.007655 0.000000 19 H 1.067457 2.246226 3.917295 0.000000 20 H 2.246227 1.067457 3.917288 2.901998 0.000000 21 H 2.980291 2.980291 1.866551 3.876956 3.876957 22 O 2.261743 1.404664 2.083070 3.322630 2.065132 23 O 1.404666 2.261743 2.083071 2.065136 3.322630 21 22 23 21 H 0.000000 22 O 2.081017 0.000000 23 O 2.081017 2.334630 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8448022 0.9924805 0.9276327 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6841637454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.447548593933E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006147926 -0.000560418 0.004201134 2 6 -0.000978536 -0.000084835 0.000450100 3 6 -0.000979377 0.000084272 0.000450348 4 6 -0.006148806 0.000560838 0.004202114 5 1 -0.000951347 -0.000068190 0.000650123 6 1 0.000008875 0.000006427 -0.000022790 7 1 0.000008740 -0.000006465 -0.000022741 8 1 -0.000951442 0.000068293 0.000650325 9 6 -0.002075759 -0.000010339 0.001001595 10 1 -0.000222490 -0.000010806 -0.000418591 11 1 0.000308651 0.000047831 0.000208517 12 6 -0.002075876 0.000010969 0.001000506 13 1 -0.000222640 0.000010977 -0.000418890 14 1 0.000308833 -0.000047888 0.000208301 15 6 0.000941134 0.000000030 0.000629463 16 6 0.006128747 -0.000024631 -0.004907663 17 6 0.006128984 0.000024200 -0.004907664 18 1 -0.000131423 0.000000038 0.000007686 19 1 0.000516124 0.000003965 -0.000405996 20 1 0.000516224 -0.000004004 -0.000406066 21 1 0.000134091 -0.000000014 0.000259688 22 8 0.002942441 0.000047904 -0.001204153 23 8 0.002942780 -0.000048154 -0.001205349 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148806 RMS 0.001991534 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 = 0.003606091 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.12507 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262726 -1.417432 0.465429 2 6 0 -0.655075 -0.730740 1.446934 3 6 0 -0.654961 0.730664 1.446936 4 6 0 -1.262578 1.417447 0.465474 5 1 0 -1.176415 -2.499445 0.384194 6 1 0 -0.077810 -1.227303 2.223591 7 1 0 -0.077558 1.227138 2.223548 8 1 0 -1.176114 2.499447 0.384227 9 6 0 -2.155333 -0.771820 -0.554678 10 1 0 -3.191209 -1.127365 -0.356612 11 1 0 -1.909655 -1.146166 -1.567866 12 6 0 -2.155390 0.771954 -0.554528 13 1 0 -3.191239 1.127385 -0.356105 14 1 0 -1.910017 1.146508 -1.567710 15 6 0 2.394244 -0.000026 0.340106 16 6 0 0.812838 0.672920 -1.170802 17 6 0 0.812839 -0.672932 -1.170818 18 1 0 2.191132 -0.000042 1.418068 19 1 0 0.298588 1.451025 -1.689883 20 1 0 0.298587 -1.451026 -1.689913 21 1 0 3.450067 -0.000021 0.039935 22 8 0 1.751682 -1.167272 -0.250400 23 8 0 1.751681 1.167237 -0.250368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.438658 1.461404 0.000000 4 C 2.834879 2.438654 1.343182 0.000000 5 H 1.088486 2.128270 3.440195 3.918683 0.000000 6 H 2.128687 1.087661 2.184018 3.389596 2.491719 7 H 3.389595 2.184019 1.087661 2.128689 4.298620 8 H 3.918678 3.440194 2.128273 1.088485 4.998892 9 C 1.501392 2.501781 2.918053 2.574997 2.196463 10 H 2.116349 3.137206 3.624584 3.297197 2.547703 11 H 2.150904 3.291742 3.766401 3.335460 2.485868 12 C 2.574990 2.918027 2.501769 1.501392 3.541418 13 H 3.296995 3.624322 3.137045 2.116332 4.214434 14 H 3.335630 3.766566 3.291836 2.150912 4.200129 15 C 3.924051 3.325260 3.325151 3.923939 4.358744 16 C 3.369687 3.313242 3.001720 2.745738 4.054509 17 C 2.745825 3.001789 3.313179 3.369643 3.116304 18 H 3.853006 2.938647 2.938539 3.852899 4.319293 19 H 3.912942 3.938171 3.356755 2.661565 4.699324 20 H 2.661639 3.356798 3.938127 3.912936 2.752587 21 H 4.939688 4.400658 4.400546 4.939568 5.269723 22 O 3.108319 2.977244 3.503576 4.034726 3.278894 23 O 4.034789 3.503658 2.977140 3.108182 4.735079 6 7 8 9 10 6 H 0.000000 7 H 2.454441 0.000000 8 H 4.298628 2.491726 0.000000 9 C 3.498906 4.003938 3.541412 0.000000 10 H 4.044835 4.679287 4.214643 1.112961 0.000000 11 H 4.211577 4.833629 4.199910 1.107719 1.763482 12 C 4.003912 3.498897 2.196468 1.543774 2.172442 13 H 4.678978 4.044697 2.547818 2.172444 2.254750 14 H 4.833832 4.211655 2.485782 2.183208 2.877275 15 C 3.341373 3.341121 4.358528 4.700526 5.740522 16 C 3.990741 3.552686 3.116127 3.358113 4.465011 17 C 3.552830 3.990588 4.054391 3.033060 4.111185 18 H 2.702432 2.702170 4.319100 4.835197 5.778403 19 H 4.757142 3.937836 2.752429 3.500208 4.539206 20 H 3.937924 4.757019 4.699259 2.787795 3.749816 21 H 4.326719 4.326457 5.269481 5.689442 6.747940 22 O 3.077544 3.898684 4.734931 3.938747 4.944192 23 O 3.898889 3.077331 3.278640 4.372333 5.450563 11 12 13 14 15 11 H 0.000000 12 C 2.183215 0.000000 13 H 2.877474 1.112963 0.000000 14 H 2.292675 1.107717 1.763487 0.000000 15 C 4.845363 4.700584 5.740504 4.845716 0.000000 16 C 3.298288 3.033147 4.111315 2.792089 2.288349 17 C 2.791697 3.358257 4.465148 3.298762 2.288348 18 H 5.200563 4.835222 5.778296 5.200853 1.096930 19 H 3.411251 2.787862 3.750014 2.232844 3.258554 20 H 2.232525 3.500392 4.539398 3.411751 3.258552 21 H 5.711856 5.689506 6.747951 5.712228 1.097664 22 O 3.891214 4.372448 5.450605 4.527352 1.457412 23 O 4.526921 3.938777 4.944211 3.891509 1.457412 16 17 18 19 20 16 C 0.000000 17 C 1.345852 0.000000 18 H 3.009123 3.009121 0.000000 19 H 1.067401 2.246124 3.917483 0.000000 20 H 2.246125 1.067401 3.917478 2.902051 0.000000 21 H 2.978877 2.978876 1.866593 3.876806 3.876805 22 O 2.261609 1.404623 2.083106 3.322510 2.064994 23 O 1.404625 2.261608 2.083108 2.064997 3.322510 21 22 23 21 H 0.000000 22 O 2.081174 0.000000 23 O 2.081174 2.334509 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8393332 0.9852766 0.9223815 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1933696821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460083191317E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005456278 -0.000406997 0.003683946 2 6 -0.001063124 -0.000065164 0.000471181 3 6 -0.001063865 0.000064705 0.000471417 4 6 -0.005456998 0.000407341 0.003684746 5 1 -0.000836096 -0.000042239 0.000571050 6 1 -0.000017232 0.000004116 -0.000009687 7 1 -0.000017363 -0.000004145 -0.000009634 8 1 -0.000836180 0.000042325 0.000571224 9 6 -0.001981838 -0.000008891 0.000949638 10 1 -0.000198364 -0.000010088 -0.000351526 11 1 0.000248466 0.000041284 0.000195761 12 6 -0.001981907 0.000009433 0.000948714 13 1 -0.000198483 0.000010233 -0.000351776 14 1 0.000248620 -0.000041331 0.000195581 15 6 0.000854915 0.000000029 0.000596696 16 6 0.005500834 -0.000016521 -0.004283840 17 6 0.005501039 0.000016135 -0.004283834 18 1 -0.000143411 0.000000033 0.000001207 19 1 0.000483458 0.000002410 -0.000377245 20 1 0.000483543 -0.000002445 -0.000377299 21 1 0.000124586 -0.000000013 0.000262641 22 8 0.002902701 0.000040380 -0.001278990 23 8 0.002902977 -0.000040587 -0.001279973 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501039 RMS 0.001790821 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 = 0.003791769 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38291 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276175 -1.418320 0.474393 2 6 0 -0.657911 -0.730834 1.448269 3 6 0 -0.657799 0.730758 1.448272 4 6 0 -1.276029 1.418336 0.474440 5 1 0 -1.200620 -2.501704 0.400598 6 1 0 -0.078631 -1.227224 2.223572 7 1 0 -0.078383 1.227058 2.223530 8 1 0 -1.200321 2.501708 0.400636 9 6 0 -2.160348 -0.771785 -0.552228 10 1 0 -3.198066 -1.127948 -0.366378 11 1 0 -1.902562 -1.145250 -1.562960 12 6 0 -2.160405 0.771921 -0.552080 13 1 0 -3.198101 1.127972 -0.365878 14 1 0 -1.902919 1.145591 -1.562811 15 6 0 2.396378 -0.000026 0.341630 16 6 0 0.826437 0.672865 -1.181307 17 6 0 0.826438 -0.672877 -1.181323 18 1 0 2.186470 -0.000041 1.418292 19 1 0 0.312954 1.451022 -1.700972 20 1 0 0.312955 -1.451024 -1.701004 21 1 0 3.454075 -0.000021 0.048059 22 8 0 1.757338 -1.167220 -0.252946 23 8 0 1.757337 1.167184 -0.252916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342878 0.000000 3 C 2.439132 1.461592 0.000000 4 C 2.836656 2.439128 1.342878 0.000000 5 H 1.088520 2.127939 3.441088 3.921461 0.000000 6 H 2.128440 1.087687 2.184083 3.390017 2.491263 7 H 3.390016 2.184084 1.087686 2.128441 4.299554 8 H 3.921456 3.441087 2.127942 1.088520 5.003413 9 C 1.501239 2.502195 2.918439 2.575402 2.195808 10 H 2.117753 3.146909 3.633277 3.299206 2.542686 11 H 2.148892 3.284570 3.759835 3.333994 2.487620 12 C 2.575396 2.918417 2.502185 1.501238 3.541949 13 H 3.299008 3.633023 3.146753 2.117736 4.213308 14 H 3.334164 3.760003 3.284666 2.148900 4.201305 15 C 3.939140 3.329776 3.329669 3.939030 4.381810 16 C 3.396376 3.329914 3.020098 2.778055 4.085250 17 C 2.778140 3.020167 3.329853 3.396335 3.155320 18 H 3.859063 2.936913 2.936806 3.858957 4.332020 19 H 3.935818 3.952315 3.373259 2.694133 4.725626 20 H 2.694208 3.373303 3.952274 3.935817 2.794918 21 H 4.956672 4.404895 4.404786 4.956553 5.296119 22 O 3.129581 2.986301 3.511317 4.051605 3.310209 23 O 4.051667 3.511400 2.986200 3.129447 4.757870 6 7 8 9 10 6 H 0.000000 7 H 2.454282 0.000000 8 H 4.299561 2.491269 0.000000 9 C 3.499433 4.004346 3.541943 0.000000 10 H 4.055684 4.688934 4.213514 1.112767 0.000000 11 H 4.203721 4.826281 4.201090 1.107931 1.763644 12 C 4.004324 3.499425 2.195813 1.543706 2.172723 13 H 4.688634 4.055551 2.542798 2.172726 2.255920 14 H 4.826487 4.203802 2.487533 2.182632 2.877123 15 C 3.342662 3.342413 4.381597 4.707265 5.750764 16 C 4.002835 3.566335 3.155148 3.376928 4.483711 17 C 3.566477 4.002684 4.085137 3.053921 4.131327 18 H 2.699099 2.698840 4.331827 4.834600 5.783636 19 H 4.767429 3.950319 2.794763 3.518197 4.556258 20 H 3.950408 4.767309 4.725567 2.810388 3.769996 21 H 4.326534 4.326275 5.295881 5.698921 6.759804 22 O 3.083428 3.903252 4.757725 3.948949 4.956858 23 O 3.903455 3.083219 3.309959 4.381489 5.462282 11 12 13 14 15 11 H 0.000000 12 C 2.182638 0.000000 13 H 2.877319 1.112770 0.000000 14 H 2.290841 1.107929 1.763648 0.000000 15 C 4.839410 4.707323 5.750751 4.839761 0.000000 16 C 3.301309 3.054008 4.131459 2.796141 2.288412 17 C 2.795752 3.377073 4.483852 3.301780 2.288411 18 H 5.188405 4.834626 5.783535 5.188694 1.096933 19 H 3.415873 2.810452 3.770192 2.241087 3.258591 20 H 2.240774 3.518383 4.556457 3.416373 3.258588 21 H 5.709684 5.698986 6.759819 5.710053 1.097682 22 O 3.887350 4.381605 5.462329 4.523530 1.457476 23 O 4.523100 3.948979 4.956881 3.887643 1.457476 16 17 18 19 20 16 C 0.000000 17 C 1.345742 0.000000 18 H 3.010050 3.010048 0.000000 19 H 1.067354 2.246029 3.917327 0.000000 20 H 2.246030 1.067355 3.917322 2.902046 0.000000 21 H 2.978018 2.978017 1.866644 3.877018 3.877017 22 O 2.261490 1.404575 2.083146 3.322380 2.064862 23 O 1.404576 2.261490 2.083148 2.064866 3.322380 21 22 23 21 H 0.000000 22 O 2.081315 0.000000 23 O 2.081315 2.334404 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340814 0.9779197 0.9169805 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6970874377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000247 0.000000 0.000120 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471305030412E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004820276 -0.000291293 0.003211669 2 6 -0.001138058 -0.000050288 0.000494133 3 6 -0.001138708 0.000049923 0.000494358 4 6 -0.004820858 0.000291582 0.003212323 5 1 -0.000727305 -0.000022794 0.000495739 6 1 -0.000039177 0.000002729 0.000002167 7 1 -0.000039296 -0.000002750 0.000002223 8 1 -0.000727377 0.000022861 0.000495885 9 6 -0.001885207 -0.000008254 0.000902338 10 1 -0.000177830 -0.000009047 -0.000289778 11 1 0.000193752 0.000035343 0.000181688 12 6 -0.001885242 0.000008713 0.000901569 13 1 -0.000177924 0.000009168 -0.000289986 14 1 0.000193882 -0.000035382 0.000181540 15 6 0.000775807 0.000000022 0.000562311 16 6 0.004930260 -0.000011038 -0.003735528 17 6 0.004930436 0.000010692 -0.003735521 18 1 -0.000151674 0.000000026 -0.000005560 19 1 0.000448613 0.000001269 -0.000346081 20 1 0.000448686 -0.000001302 -0.000346122 21 1 0.000114308 -0.000000009 0.000262664 22 8 0.002846488 0.000032725 -0.001325615 23 8 0.002846701 -0.000032895 -0.001326420 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930436 RMS 0.001610404 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 = 0.003914578 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.64075 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289429 -1.419021 0.483103 2 6 0 -0.661285 -0.730906 1.449825 3 6 0 -0.661174 0.730828 1.449828 4 6 0 -1.289285 1.419038 0.483151 5 1 0 -1.224054 -2.503559 0.416427 6 1 0 -0.080258 -1.227168 2.223929 7 1 0 -0.080014 1.227001 2.223889 8 1 0 -1.223757 2.503566 0.416469 9 6 0 -2.165676 -0.771751 -0.549624 10 1 0 -3.204976 -1.128529 -0.375280 11 1 0 -1.896444 -1.144394 -1.557889 12 6 0 -2.165734 0.771887 -0.549478 13 1 0 -3.205015 1.128557 -0.374786 14 1 0 -1.896797 1.144734 -1.557744 15 6 0 2.398542 -0.000026 0.343228 16 6 0 0.840056 0.672821 -1.191547 17 6 0 0.840058 -0.672835 -1.191563 18 1 0 2.181022 -0.000040 1.418396 19 1 0 0.327783 1.450998 -1.712295 20 1 0 0.327786 -1.451001 -1.712328 21 1 0 3.458276 -0.000022 0.057070 22 8 0 1.763516 -1.167177 -0.255868 23 8 0 1.763516 1.167141 -0.255840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342617 0.000000 3 C 2.439490 1.461734 0.000000 4 C 2.838059 2.439488 1.342617 0.000000 5 H 1.088550 2.127656 3.441803 3.923707 0.000000 6 H 2.128234 1.087706 2.184135 3.390348 2.490884 7 H 3.390347 2.184136 1.087706 2.128234 4.300328 8 H 3.923702 3.441802 2.127658 1.088550 5.007125 9 C 1.501097 2.502530 2.918746 2.575702 2.195238 10 H 2.119086 3.155864 3.641313 3.301042 2.538023 11 H 2.146982 3.277641 3.753493 3.332517 2.489450 12 C 2.575696 2.918727 2.502521 1.501096 3.542355 13 H 3.300848 3.641067 3.155714 2.119070 4.212184 14 H 3.332686 3.753663 3.277739 2.146990 4.202378 15 C 3.954016 3.334859 3.334753 3.953908 4.404116 16 C 3.422713 3.346837 3.038737 2.809902 4.115279 17 C 2.809985 3.038805 3.346777 3.422674 3.193390 18 H 3.864235 2.934938 2.934831 3.864129 4.343511 19 H 3.958807 3.967110 3.390531 2.726887 4.751649 20 H 2.726962 3.390577 3.967071 3.958809 2.836844 21 H 4.973507 4.409619 4.409511 4.973390 5.321753 22 O 3.151187 2.996562 3.520078 4.068692 3.341178 23 O 4.068752 3.520161 2.996464 3.151056 4.780330 6 7 8 9 10 6 H 0.000000 7 H 2.454169 0.000000 8 H 4.300334 2.490889 0.000000 9 C 3.499853 4.004668 3.542350 0.000000 10 H 4.065646 4.697828 4.212388 1.112579 0.000000 11 H 4.196132 4.819209 4.202167 1.108127 1.763823 12 C 4.004649 3.499846 2.195242 1.543637 2.173005 13 H 4.697538 4.065517 2.538132 2.173008 2.257087 14 H 4.819418 4.196215 2.489363 2.182090 2.877027 15 C 3.344752 3.344506 4.403906 4.714322 5.761006 16 C 4.015273 3.580342 3.193222 3.396068 4.502604 17 C 3.580482 4.015124 4.115170 3.075111 4.151659 18 H 2.695944 2.695688 4.343318 4.833469 5.787895 19 H 4.778381 3.963586 2.836690 3.536913 4.574052 20 H 3.963675 4.778263 4.751596 2.833834 3.791055 21 H 4.326938 4.326683 5.321518 5.708983 6.771956 22 O 3.090711 3.908950 4.780188 3.959950 4.970077 23 O 3.909152 3.090508 3.340932 4.391373 5.474512 11 12 13 14 15 11 H 0.000000 12 C 2.182096 0.000000 13 H 2.877221 1.112581 0.000000 14 H 2.289129 1.108126 1.763827 0.000000 15 C 4.834328 4.714381 5.760998 4.834678 0.000000 16 C 3.305285 3.075197 4.151794 2.801280 2.288479 17 C 2.800894 3.396215 4.502749 3.305756 2.288478 18 H 5.176248 4.833496 5.787799 5.176536 1.096951 19 H 3.421562 2.833895 3.791248 2.250875 3.258632 20 H 2.250569 3.537102 4.574257 3.422062 3.258630 21 H 5.708827 5.709048 6.771975 5.709195 1.097690 22 O 3.884724 4.391489 5.474563 4.520808 1.457538 23 O 4.520380 3.959981 4.970104 3.885016 1.457539 16 17 18 19 20 16 C 0.000000 17 C 1.345656 0.000000 18 H 3.010437 3.010436 0.000000 19 H 1.067315 2.245941 3.916788 0.000000 20 H 2.245942 1.067315 3.916784 2.901999 0.000000 21 H 2.977724 2.977723 1.866705 3.877641 3.877639 22 O 2.261386 1.404519 2.083190 3.322250 2.064740 23 O 1.404521 2.261386 2.083192 2.064743 3.322250 21 22 23 21 H 0.000000 22 O 2.081441 0.000000 23 O 2.081441 2.334319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8290301 0.9704152 0.9114268 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1949970740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481342596556E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.79D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004239618 -0.000205432 0.002783492 2 6 -0.001199888 -0.000038741 0.000518053 3 6 -0.001200441 0.000038459 0.000518271 4 6 -0.004240088 0.000205672 0.002784022 5 1 -0.000626468 -0.000009107 0.000425347 6 1 -0.000057350 0.000001943 0.000012855 7 1 -0.000057458 -0.000001959 0.000012908 8 1 -0.000626530 0.000009163 0.000425470 9 6 -0.001787535 -0.000007856 0.000857887 10 1 -0.000160561 -0.000007911 -0.000233857 11 1 0.000144884 0.000029984 0.000166658 12 6 -0.001787547 0.000008240 0.000857260 13 1 -0.000160635 0.000008013 -0.000234028 14 1 0.000144990 -0.000030016 0.000166537 15 6 0.000704493 0.000000020 0.000525457 16 6 0.004414615 -0.000007368 -0.003256362 17 6 0.004414767 0.000007057 -0.003256349 18 1 -0.000156096 0.000000020 -0.000012592 19 1 0.000412946 0.000000420 -0.000314149 20 1 0.000413008 -0.000000452 -0.000314178 21 1 0.000103377 -0.000000006 0.000259587 22 8 0.002773492 0.000025969 -0.001345822 23 8 0.002773644 -0.000026113 -0.001346468 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414767 RMS 0.001448857 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 = 0.003964487 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89858 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302437 -1.419566 0.491518 2 6 0 -0.665239 -0.730958 1.451632 3 6 0 -0.665131 0.730880 1.451636 4 6 0 -1.302294 1.419584 0.491569 5 1 0 -1.246532 -2.505049 0.431531 6 1 0 -0.082730 -1.227124 2.224704 7 1 0 -0.082490 1.226956 2.224666 8 1 0 -1.246237 2.505059 0.431577 9 6 0 -2.171321 -0.771717 -0.546859 10 1 0 -3.211960 -1.129097 -0.383214 11 1 0 -1.891404 -1.143599 -1.552692 12 6 0 -2.171379 0.771854 -0.546715 13 1 0 -3.212002 1.129128 -0.382726 14 1 0 -1.891753 1.143939 -1.552552 15 6 0 2.400741 -0.000026 0.344888 16 6 0 0.853688 0.672787 -1.201533 17 6 0 0.853690 -0.672802 -1.201549 18 1 0 2.174812 -0.000039 1.418352 19 1 0 0.342979 1.450959 -1.723752 20 1 0 0.342984 -1.450964 -1.723786 21 1 0 3.462655 -0.000022 0.066942 22 8 0 1.770220 -1.167145 -0.259159 23 8 0 1.770220 1.167109 -0.259132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342394 0.000000 3 C 2.439755 1.461838 0.000000 4 C 2.839150 2.439752 1.342394 0.000000 5 H 1.088576 2.127418 3.442366 3.925488 0.000000 6 H 2.128063 1.087721 2.184171 3.390598 2.490583 7 H 3.390598 2.184172 1.087721 2.128064 4.300953 8 H 3.925485 3.442365 2.127420 1.088576 5.010108 9 C 1.500965 2.502781 2.918971 2.575915 2.194749 10 H 2.120332 3.164010 3.648634 3.302702 2.533764 11 H 2.145188 3.271042 3.747453 3.331059 2.491294 12 C 2.575910 2.918954 2.502773 1.500964 3.542655 13 H 3.302512 3.648396 3.163865 2.120316 4.211096 14 H 3.331227 3.747626 3.271142 2.145197 4.203333 15 C 3.968643 3.340566 3.340462 3.968536 4.425523 16 C 3.448658 3.364064 3.057694 2.841225 4.144450 17 C 2.841306 3.057761 3.364005 3.448621 3.230327 18 H 3.868506 2.932788 2.932682 3.868401 4.353675 19 H 3.981800 3.982503 3.408502 2.759629 4.777216 20 H 2.759705 3.408549 3.982467 3.981806 2.878029 21 H 4.990138 4.414878 4.414772 4.990023 5.346451 22 O 3.173083 3.008078 3.529908 4.085964 3.371622 23 O 4.086023 3.529991 3.007982 3.172955 4.802349 6 7 8 9 10 6 H 0.000000 7 H 2.454080 0.000000 8 H 4.300958 2.490587 0.000000 9 C 3.500168 4.004905 3.542651 0.000000 10 H 4.074669 4.705912 4.211298 1.112398 0.000000 11 H 4.188914 4.812498 4.203126 1.108309 1.764017 12 C 4.004889 3.500161 2.194753 1.543571 2.173283 13 H 4.705630 4.074544 2.533871 2.173285 2.258225 14 H 4.812709 4.188998 2.491206 2.181585 2.876975 15 C 3.347702 3.347460 4.425315 4.721703 5.771252 16 C 4.028107 3.594770 3.230163 3.415533 4.521717 17 C 3.594909 4.027960 4.144344 3.096626 4.172216 18 H 2.693035 2.692782 4.353484 4.831813 5.791176 19 H 4.789954 3.977588 2.877877 3.556272 4.592529 20 H 3.977677 4.789839 4.777168 2.858017 3.812920 21 H 4.327987 4.327737 5.346219 5.719612 6.784390 22 O 3.099452 3.915820 4.802209 3.971761 4.983870 23 O 3.916020 3.099253 3.371380 4.401998 5.487265 11 12 13 14 15 11 H 0.000000 12 C 2.181590 0.000000 13 H 2.877167 1.112400 0.000000 14 H 2.287538 1.108307 1.764021 0.000000 15 C 4.830226 4.721762 5.771248 4.830574 0.000000 16 C 3.310302 3.096712 4.172353 2.807605 2.288552 17 C 2.807221 3.415681 4.521866 3.310771 2.288550 18 H 5.164198 4.831840 5.791085 5.164485 1.096982 19 H 3.428332 2.858075 3.813111 2.262211 3.258683 20 H 2.261910 3.556464 4.592738 3.428832 3.258681 21 H 5.709372 5.719677 6.784411 5.709737 1.097686 22 O 3.883461 4.402114 5.487320 4.519295 1.457600 23 O 4.518867 3.971792 4.983900 3.883751 1.457600 16 17 18 19 20 16 C 0.000000 17 C 1.345588 0.000000 18 H 3.010293 3.010291 0.000000 19 H 1.067281 2.245859 3.915843 0.000000 20 H 2.245859 1.067281 3.915841 2.901923 0.000000 21 H 2.977988 2.977986 1.866775 3.878700 3.878697 22 O 2.261294 1.404458 2.083236 3.322126 2.064628 23 O 1.404459 2.261294 2.083238 2.064631 3.322126 21 22 23 21 H 0.000000 22 O 2.081551 0.000000 23 O 2.081551 2.334254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241628 0.9627726 0.9057222 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6870075046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490318867235E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003713862 -0.000142715 0.002398706 2 6 -0.001245993 -0.000029513 0.000541443 3 6 -0.001246460 0.000029301 0.000541635 4 6 -0.003714241 0.000142918 0.002399141 5 1 -0.000534598 -0.000000282 0.000360751 6 1 -0.000072022 0.000001518 0.000022333 7 1 -0.000072109 -0.000001530 0.000022381 8 1 -0.000534650 0.000000324 0.000360850 9 6 -0.001689741 -0.000007340 0.000814668 10 1 -0.000146125 -0.000006814 -0.000184150 11 1 0.000102098 0.000025163 0.000151038 12 6 -0.001689746 0.000007664 0.000814166 13 1 -0.000146183 0.000006896 -0.000184289 14 1 0.000102186 -0.000025187 0.000150943 15 6 0.000641429 0.000000016 0.000485510 16 6 0.003950739 -0.000004957 -0.002839573 17 6 0.003950861 0.000004675 -0.002839548 18 1 -0.000156718 0.000000017 -0.000019786 19 1 0.000377516 -0.000000211 -0.000282686 20 1 0.000377566 0.000000183 -0.000282706 21 1 0.000092002 -0.000000006 0.000253361 22 8 0.002683981 0.000020638 -0.001341841 23 8 0.002684069 -0.000020760 -0.001342348 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950861 RMS 0.001304602 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 = 0.003942550 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.15641 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315149 -1.419982 0.499605 2 6 0 -0.669804 -0.730996 1.453721 3 6 0 -0.669696 0.730917 1.453726 4 6 0 -1.315007 1.420000 0.499656 5 1 0 -1.267894 -2.506220 0.445777 6 1 0 -0.086073 -1.227083 2.225938 7 1 0 -0.085837 1.226915 2.225902 8 1 0 -1.267601 2.506232 0.445827 9 6 0 -2.177280 -0.771686 -0.543931 10 1 0 -3.219037 -1.129639 -0.390097 11 1 0 -1.887522 -1.142865 -1.547415 12 6 0 -2.177338 0.771824 -0.543788 13 1 0 -3.219081 1.129674 -0.389613 14 1 0 -1.887868 1.143204 -1.547280 15 6 0 2.402983 -0.000026 0.346589 16 6 0 0.867322 0.672760 -1.211271 17 6 0 0.867324 -0.672776 -1.211287 18 1 0 2.167899 -0.000039 1.418131 19 1 0 0.358448 1.450911 -1.735251 20 1 0 0.358455 -1.450917 -1.735286 21 1 0 3.467189 -0.000022 0.077613 22 8 0 1.777442 -1.167123 -0.262800 23 8 0 1.777442 1.167086 -0.262774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342203 0.000000 3 C 2.439943 1.461913 0.000000 4 C 2.839982 2.439941 1.342203 0.000000 5 H 1.088597 2.127225 3.442798 3.926873 0.000000 6 H 2.127925 1.087733 2.184191 3.390778 2.490355 7 H 3.390778 2.184192 1.087732 2.127925 4.301442 8 H 3.926870 3.442798 2.127227 1.088597 5.012452 9 C 1.500842 2.502949 2.919119 2.576059 2.194337 10 H 2.121475 3.171304 3.655200 3.304187 2.529944 11 H 2.143524 3.264858 3.741792 3.329648 2.493089 12 C 2.576054 2.919105 2.502942 1.500841 3.542867 13 H 3.304000 3.654968 3.171162 2.121459 4.210076 14 H 3.329815 3.741967 3.264960 2.143534 4.204158 15 C 3.982988 3.346950 3.346847 3.982882 4.445918 16 C 3.474168 3.381637 3.077014 2.871968 4.172634 17 C 2.872047 3.077080 3.381579 3.474134 3.265967 18 H 3.871893 2.930550 2.930446 3.871788 4.362464 19 H 4.004688 3.998445 3.427104 2.792170 4.802162 20 H 2.792247 3.427152 3.998411 4.004698 2.918169 21 H 5.006507 4.420713 4.420609 5.006394 5.370064 22 O 3.195202 3.020871 3.540834 4.103387 3.401372 23 O 4.103445 3.540916 3.020778 3.195075 4.823826 6 7 8 9 10 6 H 0.000000 7 H 2.453998 0.000000 8 H 4.301446 2.490358 0.000000 9 C 3.500387 4.005061 3.542863 0.000000 10 H 4.082719 4.713145 4.210276 1.112228 0.000000 11 H 4.182165 4.806231 4.203954 1.108474 1.764225 12 C 4.005047 3.500381 2.194340 1.543510 2.173550 13 H 4.712871 4.082597 2.530049 2.173553 2.259314 14 H 4.806444 4.182252 2.493001 2.181117 2.876960 15 C 3.351570 3.351331 4.445712 4.729408 5.781508 16 C 4.041383 3.609676 3.265806 3.435312 4.541068 17 C 3.609812 4.041239 4.172532 3.118456 4.193021 18 H 2.690461 2.690211 4.362273 4.829670 5.793511 19 H 4.802111 3.992279 2.918019 3.576185 4.611624 20 H 3.992368 4.801998 4.802118 2.882817 3.835518 21 H 4.329741 4.329493 5.369835 5.730778 6.797088 22 O 3.109679 3.923884 4.823689 3.984374 4.998240 23 O 3.924083 3.109485 3.401134 4.413356 5.500541 11 12 13 14 15 11 H 0.000000 12 C 2.181123 0.000000 13 H 2.877150 1.112230 0.000000 14 H 2.286069 1.108473 1.764229 0.000000 15 C 4.827191 4.729467 5.781507 4.827538 0.000000 16 C 3.316422 3.118541 4.193159 2.815190 2.288629 17 C 2.814808 3.435461 4.541221 3.316890 2.288628 18 H 5.152375 4.829698 5.793423 5.152662 1.097026 19 H 3.436181 2.882872 3.835707 2.275072 3.258742 20 H 2.274776 3.576379 4.611838 3.436681 3.258740 21 H 5.711370 5.730844 6.797112 5.711732 1.097672 22 O 3.883656 4.413474 5.500600 4.519071 1.457660 23 O 4.518644 3.984405 4.998273 3.883945 1.457661 16 17 18 19 20 16 C 0.000000 17 C 1.345536 0.000000 18 H 3.009637 3.009636 0.000000 19 H 1.067252 2.245782 3.914484 0.000000 20 H 2.245783 1.067252 3.914483 2.901828 0.000000 21 H 2.978786 2.978785 1.866854 3.880200 3.880197 22 O 2.261213 1.404393 2.083284 3.322011 2.064529 23 O 1.404394 2.261212 2.083286 2.064531 3.322011 21 22 23 21 H 0.000000 22 O 2.081646 0.000000 23 O 2.081646 2.334209 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194643 0.9550060 0.8998738 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1733106858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498349415791E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003242175 -0.000097639 0.002056441 2 6 -0.001274774 -0.000021973 0.000562382 3 6 -0.001275152 0.000021821 0.000562555 4 6 -0.003242475 0.000097809 0.002056792 5 1 -0.000452345 0.000004677 0.000302584 6 1 -0.000083385 0.000001291 0.000030498 7 1 -0.000083458 -0.000001299 0.000030539 8 1 -0.000452389 -0.000004643 0.000302666 9 6 -0.001592197 -0.000006581 0.000771409 10 1 -0.000134012 -0.000005820 -0.000140883 11 1 0.000065504 0.000020852 0.000135286 12 6 -0.001592202 0.000006853 0.000771017 13 1 -0.000134058 0.000005886 -0.000140991 14 1 0.000065573 -0.000020869 0.000135211 15 6 0.000586762 0.000000014 0.000442265 16 6 0.003534969 -0.000003402 -0.002478318 17 6 0.003535073 0.000003148 -0.002478291 18 1 -0.000153694 0.000000013 -0.000026942 19 1 0.000343141 -0.000000679 -0.000252602 20 1 0.000343182 0.000000653 -0.000252614 21 1 0.000080455 -0.000000003 0.000244040 22 8 0.002578812 0.000016867 -0.001316323 23 8 0.002578847 -0.000016976 -0.001316719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535073 RMS 0.001175944 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 = 0.003871747 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.41423 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327520 -1.420293 0.507332 2 6 0 -0.674991 -0.731022 1.456115 3 6 0 -0.674885 0.730943 1.456120 4 6 0 -1.327379 1.420312 0.507385 5 1 0 -1.288015 -2.507120 0.459062 6 1 0 -0.090299 -1.227041 2.227659 7 1 0 -0.090065 1.226873 2.227625 8 1 0 -1.287724 2.507133 0.459115 9 6 0 -2.183545 -0.771657 -0.540844 10 1 0 -3.226220 -1.130149 -0.395877 11 1 0 -1.884850 -1.142193 -1.542109 12 6 0 -2.183602 0.771797 -0.540703 13 1 0 -3.226267 1.130188 -0.395397 14 1 0 -1.885193 1.142531 -1.541977 15 6 0 2.405278 -0.000026 0.348304 16 6 0 0.880945 0.672739 -1.220769 17 6 0 0.880948 -0.672756 -1.220785 18 1 0 2.160378 -0.000038 1.417703 19 1 0 0.374100 1.450855 -1.746712 20 1 0 0.374108 -1.450863 -1.746748 21 1 0 3.471852 -0.000022 0.088980 22 8 0 1.785156 -1.167109 -0.266765 23 8 0 1.785156 1.167071 -0.266740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.440071 1.461965 0.000000 4 C 2.840605 2.440069 1.342042 0.000000 5 H 1.088615 2.127072 3.443124 3.927926 0.000000 6 H 2.127813 1.087741 2.184196 3.390898 2.490194 7 H 3.390898 2.184197 1.087741 2.127813 4.301813 8 H 3.927924 3.443123 2.127073 1.088615 5.014252 9 C 1.500726 2.503044 2.919200 2.576147 2.193995 10 H 2.122506 3.177726 3.660992 3.305500 2.526579 11 H 2.142000 3.259166 3.736580 3.328307 2.494778 12 C 2.576143 2.919187 2.503038 1.500726 3.543007 13 H 3.305316 3.660766 3.177588 2.122490 4.209148 14 H 3.328474 3.736756 3.259270 2.142009 4.204846 15 C 3.997027 3.354050 3.353949 3.996923 4.465221 16 C 3.499205 3.399586 3.096728 2.902081 4.199729 17 C 2.902159 3.096793 3.399530 3.499173 3.300178 18 H 3.874445 2.928332 2.928228 3.874341 4.369881 19 H 4.027371 4.014882 3.446270 2.824343 4.826348 20 H 2.824420 3.446318 4.014851 4.027384 2.957014 21 H 5.022564 4.427157 4.427053 5.022452 5.392479 22 O 3.217464 3.034930 3.552848 4.120913 3.430282 23 O 4.120970 3.552929 3.034840 3.217339 4.844672 6 7 8 9 10 6 H 0.000000 7 H 2.453914 0.000000 8 H 4.301817 2.490196 0.000000 9 C 3.500523 4.005146 3.543004 0.000000 10 H 4.089784 4.719510 4.209347 1.112071 0.000000 11 H 4.175975 4.800481 4.204644 1.108624 1.764445 12 C 4.005134 3.500518 2.193997 1.543455 2.173805 13 H 4.719243 4.089664 2.526681 2.173808 2.260337 14 H 4.800696 4.176062 2.494690 2.180688 2.876974 15 C 3.356404 3.356168 4.465018 4.737435 5.791783 16 C 4.055137 3.625099 3.300021 3.455384 4.560664 17 C 3.625234 4.054995 4.199630 3.140576 4.214084 18 H 2.688328 2.688081 4.369691 4.827107 5.794968 19 H 4.814813 4.007614 2.956866 3.596558 4.631268 20 H 4.007703 4.814703 4.826308 2.908112 3.858766 21 H 4.332256 4.332012 5.392252 5.742439 6.810024 22 O 3.121389 3.933139 4.844537 3.997760 5.013174 23 O 3.933336 3.121199 3.430047 4.425425 5.514325 11 12 13 14 15 11 H 0.000000 12 C 2.180694 0.000000 13 H 2.877162 1.112074 0.000000 14 H 2.284724 1.108622 1.764448 0.000000 15 C 4.825288 4.737495 5.791785 4.825634 0.000000 16 C 3.323681 3.140661 4.214224 2.824075 2.288710 17 C 2.823695 3.455533 4.560820 3.324149 2.288709 18 H 5.140901 4.827136 5.794884 5.141188 1.097082 19 H 3.445085 2.908164 3.858953 2.289407 3.258809 20 H 2.289114 3.596755 4.631487 3.445587 3.258807 21 H 5.714827 5.742505 6.810051 5.715188 1.097647 22 O 3.885365 4.425543 5.514388 4.520184 1.457719 23 O 4.519757 3.997792 5.013210 3.885652 1.457719 16 17 18 19 20 16 C 0.000000 17 C 1.345495 0.000000 18 H 3.008506 3.008506 0.000000 19 H 1.067227 2.245711 3.912723 0.000000 20 H 2.245712 1.067227 3.912723 2.901718 0.000000 21 H 2.980075 2.980073 1.866941 3.882123 3.882119 22 O 2.261141 1.404326 2.083333 3.321906 2.064442 23 O 1.404327 2.261141 2.083335 2.064445 3.321906 21 22 23 21 H 0.000000 22 O 2.081727 0.000000 23 O 2.081727 2.334180 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8149211 0.9471341 0.8938934 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6543944582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505540733418E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002823213 -0.000065812 0.001755556 2 6 -0.001285587 -0.000015769 0.000578809 3 6 -0.001285883 0.000015663 0.000578953 4 6 -0.002823452 0.000065959 0.001755840 5 1 -0.000379976 0.000006786 0.000251220 6 1 -0.000091644 0.000001164 0.000037229 7 1 -0.000091703 -0.000001169 0.000037264 8 1 -0.000380012 -0.000006759 0.000251285 9 6 -0.001494976 -0.000005584 0.000727293 10 1 -0.000123683 -0.000004952 -0.000104114 11 1 0.000035062 0.000017036 0.000119865 12 6 -0.001494989 0.000005814 0.000726998 13 1 -0.000123721 0.000005004 -0.000104196 14 1 0.000035111 -0.000017047 0.000119807 15 6 0.000540380 0.000000010 0.000395932 16 6 0.003163319 -0.000002421 -0.002165927 17 6 0.003163402 0.000002190 -0.002165896 18 1 -0.000147350 0.000000011 -0.000033783 19 1 0.000310430 -0.000001016 -0.000224508 20 1 0.000310465 0.000000992 -0.000224516 21 1 0.000069094 -0.000000002 0.000231834 22 8 0.002459473 0.000014557 -0.001272321 23 8 0.002459454 -0.000014656 -0.001272625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163402 RMS 0.001061144 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 = 0.003796757 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.67205 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339519 -1.420521 0.514682 2 6 0 -0.680794 -0.731040 1.458827 3 6 0 -0.680690 0.730960 1.458832 4 6 0 -1.339379 1.420541 0.514736 5 1 0 -1.306821 -2.507795 0.471321 6 1 0 -0.095395 -1.226995 2.229884 7 1 0 -0.095164 1.226826 2.229851 8 1 0 -1.306531 2.507810 0.471377 9 6 0 -2.190096 -0.771632 -0.537610 10 1 0 -3.233517 -1.130621 -0.400540 11 1 0 -1.883396 -1.141582 -1.536817 12 6 0 -2.190154 0.771773 -0.537470 13 1 0 -3.233566 1.130662 -0.400064 14 1 0 -1.883737 1.141920 -1.536689 15 6 0 2.407643 -0.000025 0.349997 16 6 0 0.894542 0.672723 -1.230034 17 6 0 0.894545 -0.672740 -1.230050 18 1 0 2.152376 -0.000038 1.417038 19 1 0 0.389853 1.450795 -1.758070 20 1 0 0.389863 -1.450804 -1.758106 21 1 0 3.476616 -0.000022 0.100903 22 8 0 1.793323 -1.167100 -0.271015 23 8 0 1.793323 1.167063 -0.270991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341906 0.000000 3 C 2.440153 1.461999 0.000000 4 C 2.841062 2.440151 1.341906 0.000000 5 H 1.088629 2.126955 3.443363 3.928710 0.000000 6 H 2.127726 1.087747 2.184188 3.390970 2.490090 7 H 3.390969 2.184189 1.087747 2.127725 4.302085 8 H 3.928708 3.443363 2.126956 1.088629 5.015605 9 C 1.500619 2.503078 2.919225 2.576194 2.193713 10 H 2.123417 3.183284 3.666016 3.306647 2.523669 11 H 2.140621 3.254025 3.731867 3.327055 2.496316 12 C 2.576190 2.919214 2.503072 1.500618 3.543092 13 H 3.306465 3.665795 3.183149 2.123402 4.208328 14 H 3.327222 3.732046 3.254130 2.140631 4.205396 15 C 4.010754 3.361894 3.361793 4.010651 4.483400 16 C 3.523738 3.417924 3.116849 2.931528 4.225671 17 C 2.931605 3.116913 3.417869 3.523708 3.332882 18 H 3.876254 2.926254 2.926152 3.876151 4.375988 19 H 4.049763 4.031763 3.465932 2.856012 4.849672 20 H 2.856089 3.465981 4.031733 4.049779 2.994380 21 H 5.038272 4.434231 4.434129 5.038161 5.413631 22 O 3.239790 3.050206 3.565914 4.138492 3.458239 23 O 4.138547 3.565995 3.050117 3.239667 4.864823 6 7 8 9 10 6 H 0.000000 7 H 2.453821 0.000000 8 H 4.302088 2.490092 0.000000 9 C 3.500593 4.005174 3.543089 0.000000 10 H 4.095879 4.725015 4.208526 1.111930 0.000000 11 H 4.170406 4.795302 4.205197 1.108758 1.764674 12 C 4.005164 3.500589 2.193715 1.543405 2.174042 13 H 4.724753 4.095762 2.523769 2.174045 2.261283 14 H 4.795519 4.170495 2.496228 2.180298 2.877010 15 C 3.362235 3.362002 4.483198 4.745780 5.802089 16 C 4.069390 3.641065 3.332727 3.475716 4.580500 17 C 3.641198 4.069250 4.225576 3.162952 4.235403 18 H 2.686748 2.686503 4.375799 4.824217 5.795657 19 H 4.828022 4.023545 2.994233 3.617298 4.651387 20 H 4.023634 4.827914 4.849636 2.933782 3.882574 21 H 4.335584 4.335342 5.413407 5.754538 6.823165 22 O 3.134540 3.943552 4.864690 4.011869 5.028640 23 O 3.943747 3.134353 3.458007 4.438159 5.528585 11 12 13 14 15 11 H 0.000000 12 C 2.180303 0.000000 13 H 2.877197 1.111932 0.000000 14 H 2.283502 1.108756 1.764677 0.000000 15 C 4.824545 4.745841 5.802094 4.824891 0.000000 16 C 3.332080 3.163037 4.235545 2.834258 2.288791 17 C 2.833880 3.475867 4.580660 3.332548 2.288790 18 H 5.129896 4.824247 5.795577 5.130183 1.097149 19 H 3.455001 2.933832 3.882761 2.305130 3.258881 20 H 2.304841 3.617497 4.651611 3.455503 3.258879 21 H 5.719704 5.754604 6.823193 5.720063 1.097612 22 O 3.888595 4.438278 5.528651 4.522641 1.457775 23 O 4.522214 4.011901 5.028678 3.888881 1.457776 16 17 18 19 20 16 C 0.000000 17 C 1.345463 0.000000 18 H 3.006949 3.006948 0.000000 19 H 1.067207 2.245645 3.910589 0.000000 20 H 2.245646 1.067207 3.910589 2.901599 0.000000 21 H 2.981792 2.981790 1.867036 3.884425 3.884421 22 O 2.261078 1.404258 2.083381 3.321812 2.064371 23 O 1.404259 2.261077 2.083383 2.064373 3.321812 21 22 23 21 H 0.000000 22 O 2.081795 0.000000 23 O 2.081794 2.334163 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8105212 0.9391791 0.8877971 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1310070577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511988897818E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.76D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002454899 -0.000043780 0.001494377 2 6 -0.001278754 -0.000010730 0.000588863 3 6 -0.001278981 0.000010663 0.000588981 4 6 -0.002455083 0.000043906 0.001494601 5 1 -0.000317424 0.000007005 0.000206782 6 1 -0.000097019 0.000001078 0.000042439 7 1 -0.000097064 -0.000001081 0.000042466 8 1 -0.000317453 -0.000006983 0.000206834 9 6 -0.001398083 -0.000004466 0.000681952 10 1 -0.000114614 -0.000004205 -0.000073706 11 1 0.000010571 0.000013704 0.000105217 12 6 -0.001398115 0.000004662 0.000681745 13 1 -0.000114646 0.000004245 -0.000073763 14 1 0.000010604 -0.000013707 0.000105171 15 6 0.000501839 0.000000011 0.000347168 16 6 0.002831640 -0.000001814 -0.001896085 17 6 0.002831718 0.000001601 -0.001896056 18 1 -0.000138137 0.000000008 -0.000039980 19 1 0.000279805 -0.000001245 -0.000198768 20 1 0.000279832 0.000001223 -0.000198771 21 1 0.000058303 0.000000000 0.000217092 22 8 0.002328008 0.000013426 -0.001213169 23 8 0.002327951 -0.000013518 -0.001213392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831718 RMS 0.000958472 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 = 0.003777386 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.92988 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351130 -1.420684 0.521650 2 6 0 -0.687193 -0.731050 1.461860 3 6 0 -0.687089 0.730970 1.461867 4 6 0 -1.350991 1.420705 0.521705 5 1 0 -1.324294 -2.508292 0.482534 6 1 0 -0.101329 -1.226943 2.232612 7 1 0 -0.101101 1.226775 2.232580 8 1 0 -1.324005 2.508308 0.482593 9 6 0 -2.196909 -0.771610 -0.534247 10 1 0 -3.240928 -1.131051 -0.404116 11 1 0 -1.883127 -1.141032 -1.531581 12 6 0 -2.196967 0.771751 -0.534108 13 1 0 -3.240980 1.131094 -0.403642 14 1 0 -1.883467 1.141370 -1.531456 15 6 0 2.410099 -0.000025 0.351630 16 6 0 0.908100 0.672710 -1.239075 17 6 0 0.908103 -0.672728 -1.239091 18 1 0 2.144052 -0.000037 1.416111 19 1 0 0.405639 1.450731 -1.769273 20 1 0 0.405651 -1.450741 -1.769310 21 1 0 3.481459 -0.000022 0.113212 22 8 0 1.801894 -1.167096 -0.275507 23 8 0 1.801894 1.167058 -0.275483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341791 0.000000 3 C 2.440200 1.462020 0.000000 4 C 2.841389 2.440198 1.341791 0.000000 5 H 1.088642 2.126868 3.443536 3.929283 0.000000 6 H 2.127658 1.087752 2.184167 3.391002 2.490034 7 H 3.391002 2.184168 1.087752 2.127658 4.302277 8 H 3.929281 3.443536 2.126869 1.088641 5.016601 9 C 1.500519 2.503065 2.919207 2.576209 2.193482 10 H 2.124209 3.188014 3.670301 3.307637 2.521196 11 H 2.139389 3.249467 3.727684 3.325906 2.497670 12 C 2.576206 2.919198 2.503060 1.500519 3.543134 13 H 3.307457 3.670083 3.187881 2.124194 4.207627 14 H 3.326072 3.727865 3.249574 2.139400 4.205813 15 C 4.024180 3.370493 3.370393 4.024078 4.500470 16 C 3.547756 3.436648 3.137373 2.960294 4.250446 17 C 2.960369 3.137436 3.436594 3.547728 3.364057 18 H 3.877447 2.924452 2.924350 3.877344 4.380905 19 H 4.071805 4.049034 3.486025 2.887081 4.872080 20 H 2.887158 3.486075 4.049005 4.071823 3.030168 21 H 5.053615 4.441949 4.441847 5.053504 5.433514 22 O 3.262105 3.066616 3.579965 4.156073 3.485180 23 O 4.156127 3.580046 3.066528 3.261983 4.884243 6 7 8 9 10 6 H 0.000000 7 H 2.453718 0.000000 8 H 4.302280 2.490036 0.000000 9 C 3.500613 4.005157 3.543133 0.000000 10 H 4.101050 4.729696 4.207824 1.111804 0.000000 11 H 4.165493 4.790724 4.205615 1.108877 1.764908 12 C 4.005149 3.500609 2.193485 1.543361 2.174261 13 H 4.729438 4.100935 2.521295 2.174264 2.262145 14 H 4.790943 4.165584 2.497581 2.179946 2.877064 15 C 3.369079 3.368848 4.500269 4.754434 5.812442 16 C 4.084145 3.657576 3.363905 3.496272 4.600559 17 C 3.657708 4.084006 4.250353 3.185543 4.256960 18 H 2.685835 2.685591 4.380716 4.821116 5.795725 19 H 4.841698 4.040021 3.030023 3.638316 4.671906 20 H 4.040110 4.841592 4.872048 2.959716 3.906852 21 H 4.339765 4.339526 5.433291 5.767011 6.836471 22 O 3.149047 3.955060 4.884113 4.026634 5.044591 23 O 3.955255 3.148863 3.484950 4.451496 5.543275 11 12 13 14 15 11 H 0.000000 12 C 2.179951 0.000000 13 H 2.877250 1.111806 0.000000 14 H 2.282402 1.108875 1.764911 0.000000 15 C 4.824953 4.754495 5.812449 4.825299 0.000000 16 C 3.341582 3.185628 4.257104 2.845694 2.288868 17 C 2.845317 3.496424 4.600722 3.342050 2.288867 18 H 5.119466 4.821147 5.795648 5.119754 1.097224 19 H 3.465860 2.959764 3.907038 2.322126 3.258954 20 H 2.321840 3.638518 4.672134 3.466364 3.258953 21 H 5.725909 5.767077 6.836501 5.726268 1.097568 22 O 3.893300 4.451616 5.543345 4.526402 1.457829 23 O 4.525974 4.026666 5.044630 3.893586 1.457830 16 17 18 19 20 16 C 0.000000 17 C 1.345438 0.000000 18 H 3.005026 3.005026 0.000000 19 H 1.067190 2.245583 3.908130 0.000000 20 H 2.245584 1.067190 3.908130 2.901472 0.000000 21 H 2.983861 2.983859 1.867138 3.887043 3.887038 22 O 2.261021 1.404192 2.083427 3.321729 2.064315 23 O 1.404193 2.261020 2.083429 2.064317 3.321729 21 22 23 21 H 0.000000 22 O 2.081850 0.000000 23 O 2.081850 2.334153 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062547 0.9311651 0.8816033 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6040714103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517778777310E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002134315 -0.000028844 0.001270580 2 6 -0.001255433 -0.000006763 0.000591221 3 6 -0.001255594 0.000006725 0.000591310 4 6 -0.002134456 0.000028953 0.001270759 5 1 -0.000264308 0.000006159 0.000169125 6 1 -0.000099773 0.000001010 0.000046091 7 1 -0.000099805 -0.000001012 0.000046110 8 1 -0.000264327 -0.000006141 0.000169163 9 6 -0.001301619 -0.000003353 0.000635413 10 1 -0.000106353 -0.000003551 -0.000049326 11 1 -0.000008340 0.000010876 0.000091701 12 6 -0.001301676 0.000003522 0.000635282 13 1 -0.000106382 0.000003579 -0.000049361 14 1 -0.000008324 -0.000010872 0.000091666 15 6 0.000470413 0.000000008 0.000296980 16 6 0.002535834 -0.000001435 -0.001662973 17 6 0.002535901 0.000001239 -0.001662942 18 1 -0.000126626 0.000000005 -0.000045210 19 1 0.000251513 -0.000001388 -0.000175533 20 1 0.000251538 0.000001367 -0.000175536 21 1 0.000048445 0.000000001 0.000200287 22 8 0.002186888 0.000013129 -0.001142323 23 8 0.002186799 -0.000013215 -0.001142486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535901 RMS 0.000866286 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 = 0.003864107 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18771 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362359 -1.420799 0.528248 2 6 0 -0.694147 -0.731055 1.465207 3 6 0 -0.694044 0.730975 1.465214 4 6 0 -1.362221 1.420819 0.528304 5 1 0 -1.340474 -2.508652 0.492728 6 1 0 -0.108048 -1.226887 2.235824 7 1 0 -0.107821 1.226718 2.235794 8 1 0 -1.340187 2.508670 0.492790 9 6 0 -2.203951 -0.771590 -0.530777 10 1 0 -3.248448 -1.131438 -0.406675 11 1 0 -1.883969 -1.140540 -1.526431 12 6 0 -2.204009 0.771732 -0.530638 13 1 0 -3.248502 1.131482 -0.406203 14 1 0 -1.884309 1.140879 -1.526308 15 6 0 2.412671 -0.000025 0.353160 16 6 0 0.921607 0.672700 -1.247904 17 6 0 0.921611 -0.672719 -1.247920 18 1 0 2.135583 -0.000037 1.414905 19 1 0 0.421406 1.450664 -1.780290 20 1 0 0.421419 -1.450675 -1.780327 21 1 0 3.486362 -0.000022 0.125717 22 8 0 1.810810 -1.167092 -0.280191 23 8 0 1.810809 1.167054 -0.280168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341695 0.000000 3 C 2.440221 1.462031 0.000000 4 C 2.841618 2.440220 1.341695 0.000000 5 H 1.088653 2.126806 3.443658 3.929693 0.000000 6 H 2.127608 1.087755 2.184137 3.391006 2.490016 7 H 3.391006 2.184138 1.087755 2.127607 4.302406 8 H 3.929691 3.443658 2.126807 1.088653 5.017322 9 C 1.500428 2.503019 2.919161 2.576203 2.193294 10 H 2.124886 3.191974 3.673898 3.308482 2.519129 11 H 2.138301 3.245498 3.724034 3.324864 2.498824 12 C 2.576200 2.919153 2.503015 1.500427 3.543147 13 H 3.308303 3.673684 3.191843 2.124871 4.207045 14 H 3.325030 3.724217 3.245606 2.138311 4.206108 15 C 4.037339 3.379848 3.379749 4.037237 4.516502 16 C 3.571268 3.455743 3.158280 2.988389 4.274086 17 C 2.988463 3.158343 3.455690 3.571241 3.393749 18 H 3.878186 2.923062 2.922961 3.878083 4.384807 19 H 4.093466 4.066646 3.506490 2.917503 4.893569 20 H 2.917580 3.506541 4.066619 4.093486 3.064370 21 H 5.068602 4.450314 4.450213 5.068492 5.452180 22 O 3.284348 3.084047 3.594911 4.173616 3.511093 23 O 4.173669 3.594990 3.083960 3.284226 4.902935 6 7 8 9 10 6 H 0.000000 7 H 2.453605 0.000000 8 H 4.302408 2.490017 0.000000 9 C 3.500598 4.005110 3.543146 0.000000 10 H 4.105365 4.733611 4.207241 1.111695 0.000000 11 H 4.161240 4.786747 4.205911 1.108982 1.765146 12 C 4.005103 3.500595 2.193296 1.543322 2.174460 13 H 4.733356 4.105252 2.519226 2.174463 2.262920 14 H 4.786968 4.161332 2.498736 2.179631 2.877130 15 C 3.376927 3.376698 4.516303 4.763387 5.822861 16 C 4.099388 3.674617 3.393599 3.517010 4.620816 17 C 3.674747 4.099250 4.273996 3.208303 4.278727 18 H 2.685693 2.685452 4.384619 4.817939 5.795344 19 H 4.855798 4.056989 3.064226 3.659535 4.692749 20 H 4.057078 4.855693 4.893540 2.985817 3.931508 21 H 4.344828 4.344590 5.451958 5.779789 6.849905 22 O 3.164794 3.967575 4.902806 4.041970 5.060964 23 O 3.967768 3.164612 3.510865 4.465361 5.558340 11 12 13 14 15 11 H 0.000000 12 C 2.179636 0.000000 13 H 2.877316 1.111697 0.000000 14 H 2.281419 1.108980 1.765148 0.000000 15 C 4.826464 4.763449 5.822871 4.826811 0.000000 16 C 3.352115 3.208389 4.278873 2.858298 2.288938 17 C 2.857920 3.517163 4.620982 3.352585 2.288937 18 H 5.109697 4.817970 5.795269 5.109986 1.097305 19 H 3.477576 2.985864 3.931694 2.340255 3.259026 20 H 2.339971 3.659739 4.692982 3.478083 3.259024 21 H 5.733309 5.779856 6.849937 5.733668 1.097516 22 O 3.899386 4.465483 5.558413 4.531384 1.457880 23 O 4.530954 4.042002 5.061006 3.899673 1.457881 16 17 18 19 20 16 C 0.000000 17 C 1.345419 0.000000 18 H 3.002809 3.002809 0.000000 19 H 1.067176 2.245525 3.905408 0.000000 20 H 2.245525 1.067176 3.905409 2.901339 0.000000 21 H 2.986194 2.986192 1.867246 3.889898 3.889894 22 O 2.260970 1.404129 2.083469 3.321654 2.064276 23 O 1.404129 2.260969 2.083471 2.064278 3.321654 21 22 23 21 H 0.000000 22 O 2.081895 0.000000 23 O 2.081895 2.334146 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8021131 0.9231160 0.8753309 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0745774261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000395 0.000000 0.000256 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522983926772E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001857755 -0.000018923 0.001081162 2 6 -0.001217432 -0.000003787 0.000585262 3 6 -0.001217541 0.000003772 0.000585323 4 6 -0.001857850 0.000019019 0.001081298 5 1 -0.000219949 0.000004878 0.000137858 6 1 -0.000100209 0.000000947 0.000048225 7 1 -0.000100230 -0.000000948 0.000048238 8 1 -0.000219963 -0.000004863 0.000137887 9 6 -0.001205885 -0.000002370 0.000588024 10 1 -0.000098563 -0.000002992 -0.000030464 11 1 -0.000022193 0.000008527 0.000079556 12 6 -0.001205973 0.000002516 0.000587957 13 1 -0.000098591 0.000003011 -0.000030478 14 1 -0.000022194 -0.000008517 0.000079530 15 6 0.000445080 0.000000007 0.000246626 16 6 0.002271900 -0.000001189 -0.001461325 17 6 0.002271967 0.000001006 -0.001461299 18 1 -0.000113457 0.000000003 -0.000049205 19 1 0.000225662 -0.000001463 -0.000154794 20 1 0.000225683 0.000001443 -0.000154795 21 1 0.000039812 0.000000003 0.000181991 22 8 0.002038898 0.000013298 -0.001063231 23 8 0.002038784 -0.000013377 -0.001063345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271967 RMS 0.000783103 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 = 0.004067884 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44555 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373228 -1.420877 0.534501 2 6 0 -0.701608 -0.731057 1.468848 3 6 0 -0.701505 0.730976 1.468855 4 6 0 -1.373090 1.420898 0.534558 5 1 0 -1.355457 -2.508910 0.501974 6 1 0 -0.115482 -1.226825 2.239488 7 1 0 -0.115257 1.226656 2.239459 8 1 0 -1.355170 2.508929 0.502038 9 6 0 -2.211188 -0.771573 -0.527223 10 1 0 -3.256064 -1.131782 -0.408322 11 1 0 -1.885810 -1.140103 -1.521387 12 6 0 -2.211247 0.771716 -0.527085 13 1 0 -3.256121 1.131828 -0.407850 14 1 0 -1.886151 1.140443 -1.521266 15 6 0 2.415388 -0.000025 0.354547 16 6 0 0.935059 0.672692 -1.256535 17 6 0 0.935063 -0.672713 -1.256550 18 1 0 2.127156 -0.000037 1.413409 19 1 0 0.437118 1.450595 -1.791106 20 1 0 0.437133 -1.450608 -1.791143 21 1 0 3.491314 -0.000022 0.138223 22 8 0 1.820009 -1.167088 -0.285018 23 8 0 1.820007 1.167049 -0.284996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341614 0.000000 3 C 2.440225 1.462033 0.000000 4 C 2.841775 2.440224 1.341614 0.000000 5 H 1.088664 2.126763 3.443744 3.929982 0.000000 6 H 2.127572 1.087758 2.184098 3.390988 2.490027 7 H 3.390988 2.184099 1.087757 2.127572 4.302488 8 H 3.929981 3.443744 2.126764 1.088664 5.017838 9 C 1.500344 2.502953 2.919096 2.576182 2.193140 10 H 2.125456 3.195246 3.676879 3.309198 2.517425 11 H 2.137347 3.242091 3.720895 3.323931 2.499779 12 C 2.576180 2.919089 2.502949 1.500343 3.543140 13 H 3.309020 3.676666 3.195116 2.125441 4.206575 14 H 3.324098 3.721080 3.242201 2.137358 4.206295 15 C 4.050285 3.389946 3.389847 4.050184 4.531611 16 C 3.594305 3.475184 3.179542 3.015855 4.296674 17 C 3.015928 3.179605 3.475131 3.594280 3.422062 18 H 3.878653 2.922219 2.922119 3.878551 4.387909 19 H 4.114747 4.084556 3.527273 2.947278 4.914185 20 H 2.947356 3.527325 4.084530 4.114770 3.097058 21 H 5.083270 4.459324 4.459223 5.083161 5.469737 22 O 3.306475 3.102373 3.610644 4.191092 3.536018 23 O 4.191144 3.610722 3.102286 3.306354 4.920932 6 7 8 9 10 6 H 0.000000 7 H 2.453481 0.000000 8 H 4.302489 2.490028 0.000000 9 C 3.500561 4.005043 3.543139 0.000000 10 H 4.108916 4.736840 4.206772 1.111600 0.000000 11 H 4.157615 4.783343 4.206098 1.109075 1.765383 12 C 4.005037 3.500558 2.193142 1.543288 2.174639 13 H 4.736587 4.108804 2.517522 2.174642 2.263611 14 H 4.783566 4.157709 2.499690 2.179352 2.877206 15 C 3.385755 3.385528 4.531413 4.772631 5.833371 16 C 4.115092 3.692156 3.421914 3.537890 4.641240 17 C 3.692286 4.114955 4.296585 3.231190 4.300673 18 H 2.686418 2.686177 4.387721 4.814826 5.794705 19 H 4.870280 4.074398 3.096914 3.680890 4.713847 20 H 4.074488 4.870177 4.914158 3.012007 3.956456 21 H 4.350786 4.350550 5.469516 5.792809 6.863433 22 O 3.181639 3.980985 4.920804 4.057788 5.077693 23 O 3.981177 3.181457 3.535790 4.479672 5.573719 11 12 13 14 15 11 H 0.000000 12 C 2.179357 0.000000 13 H 2.877392 1.111602 0.000000 14 H 2.280547 1.109073 1.765385 0.000000 15 C 4.828997 4.772694 5.833383 4.829345 0.000000 16 C 3.363581 3.231276 4.300821 2.871950 2.288997 17 C 2.871571 3.538045 4.641410 3.364054 2.288996 18 H 5.100654 4.814858 5.794633 5.100945 1.097390 19 H 3.490051 3.012053 3.956643 2.359361 3.259091 20 H 2.359077 3.681097 4.714085 3.490562 3.259090 21 H 5.741739 5.792876 6.863466 5.742099 1.097458 22 O 3.906716 4.479796 5.573795 4.537469 1.457928 23 O 4.537037 4.057820 5.077737 3.907004 1.457929 16 17 18 19 20 16 C 0.000000 17 C 1.345405 0.000000 18 H 3.000377 3.000377 0.000000 19 H 1.067166 2.245470 3.902496 0.000000 20 H 2.245470 1.067166 3.902497 2.901202 0.000000 21 H 2.988702 2.988700 1.867359 3.892906 3.892901 22 O 2.260923 1.404069 2.083507 3.321588 2.064253 23 O 1.404070 2.260922 2.083509 2.064255 3.321588 21 22 23 21 H 0.000000 22 O 2.081932 0.000000 23 O 2.081931 2.334137 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980893 0.9150535 0.8689979 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5434730810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.527667207816E-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= 10 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001620815 -0.000012452 0.000922522 2 6 -0.001167033 -0.000001683 0.000571134 3 6 -0.001167094 0.000001685 0.000571168 4 6 -0.001620873 0.000012538 0.000922617 5 1 -0.000183463 0.000003578 0.000112390 6 1 -0.000098665 0.000000888 0.000048957 7 1 -0.000098676 -0.000000888 0.000048964 8 1 -0.000183468 -0.000003565 0.000112411 9 6 -0.001111400 -0.000001580 0.000540333 10 1 -0.000091036 -0.000002503 -0.000016462 11 1 -0.000031628 0.000006626 0.000068887 12 6 -0.001111521 0.000001709 0.000540327 13 1 -0.000091066 0.000002513 -0.000016457 14 1 -0.000031646 -0.000006609 0.000068867 15 6 0.000424634 0.000000005 0.000197470 16 6 0.002036112 -0.000001008 -0.001286465 17 6 0.002036175 0.000000838 -0.001286443 18 1 -0.000099302 0.000000002 -0.000051800 19 1 0.000202231 -0.000001483 -0.000136422 20 1 0.000202250 0.000001464 -0.000136423 21 1 0.000032574 0.000000003 0.000162828 22 8 0.001886924 0.000013612 -0.000979162 23 8 0.001886787 -0.000013689 -0.000979238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036175 RMS 0.000707641 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 = 0.004357235 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.70340 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383776 -1.420929 0.540447 2 6 0 -0.709520 -0.731056 1.472755 3 6 0 -0.709417 0.730975 1.472763 4 6 0 -1.383639 1.420950 0.540505 5 1 0 -1.369377 -2.509093 0.510375 6 1 0 -0.123552 -1.226758 2.243561 7 1 0 -0.123327 1.226590 2.243531 8 1 0 -1.369091 2.509113 0.510440 9 6 0 -2.218583 -0.771557 -0.523609 10 1 0 -3.263763 -1.132088 -0.409188 11 1 0 -1.888516 -1.139716 -1.516456 12 6 0 -2.218642 0.771701 -0.523471 13 1 0 -3.263822 1.132134 -0.408715 14 1 0 -1.888859 1.140059 -1.516337 15 6 0 2.418278 -0.000025 0.355754 16 6 0 0.948454 0.672686 -1.264986 17 6 0 0.948459 -0.672708 -1.265001 18 1 0 2.118951 -0.000037 1.411623 19 1 0 0.452758 1.450524 -1.801719 20 1 0 0.452774 -1.450538 -1.801756 21 1 0 3.496316 -0.000022 0.150539 22 8 0 1.829429 -1.167082 -0.289940 23 8 0 1.829427 1.167043 -0.289918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.440217 1.462031 0.000000 4 C 2.841879 2.440217 1.341546 0.000000 5 H 1.088675 2.126736 3.443803 3.930185 0.000000 6 H 2.127548 1.087759 2.184053 3.390955 2.490060 7 H 3.390955 2.184054 1.087759 2.127548 4.302534 8 H 3.930184 3.443803 2.126737 1.088675 5.018206 9 C 1.500267 2.502875 2.919021 2.576152 2.193013 10 H 2.125932 3.197921 3.679324 3.309802 2.516036 11 H 2.136515 3.239201 3.718224 3.323102 2.500548 12 C 2.576150 2.919015 2.502872 1.500267 3.543120 13 H 3.309624 3.679112 3.197791 2.125917 4.206207 14 H 3.323270 3.718411 3.239312 2.136526 4.206391 15 C 4.063089 3.400767 3.400669 4.062989 4.545950 16 C 3.616920 3.494939 3.201125 3.042754 4.318329 17 C 3.042827 3.201188 3.494886 3.616896 3.449149 18 H 3.879044 2.922050 2.921949 3.878942 4.390450 19 H 4.135678 4.102726 3.548328 2.976447 4.934016 20 H 2.976526 3.548381 4.102702 4.135703 3.128374 21 H 5.097676 4.468973 4.468873 5.097567 5.486337 22 O 3.328464 3.121454 3.627049 4.208486 3.560037 23 O 4.208537 3.627127 3.121367 3.328343 4.938299 6 7 8 9 10 6 H 0.000000 7 H 2.453348 0.000000 8 H 4.302535 2.490060 0.000000 9 C 3.500513 4.004966 3.543119 0.000000 10 H 4.111808 4.739474 4.206405 1.111520 0.000000 11 H 4.154564 4.780460 4.206194 1.109157 1.765618 12 C 4.004960 3.500510 2.193014 1.543258 2.174799 13 H 4.739223 4.111696 2.516133 2.174803 2.264222 14 H 4.780686 4.154659 2.500458 2.179105 2.877289 15 C 3.395524 3.395297 4.545753 4.782156 5.843997 16 C 4.131221 3.710150 3.449002 3.558876 4.661800 17 C 3.710280 4.131084 4.318242 3.254164 4.322761 18 H 2.688082 2.687842 4.390262 4.811920 5.794006 19 H 4.885105 4.092196 3.128229 3.702332 4.735140 20 H 4.092287 4.885003 4.933992 3.038226 3.981621 21 H 4.357644 4.357408 5.486116 5.806015 6.877030 22 O 3.199425 3.995172 4.938173 4.073996 5.094708 23 O 3.995363 3.199244 3.559809 4.494348 5.589349 11 12 13 14 15 11 H 0.000000 12 C 2.179110 0.000000 13 H 2.877475 1.111522 0.000000 14 H 2.279775 1.109156 1.765620 0.000000 15 C 4.832447 4.782220 5.844011 4.832799 0.000000 16 C 3.375862 3.254251 4.322912 2.886513 2.289044 17 C 2.886131 3.559033 4.661973 3.376339 2.289043 18 H 5.092378 4.811953 5.793936 5.092672 1.097477 19 H 3.503182 3.038272 3.981808 2.379285 3.259149 20 H 2.379001 3.702543 4.735382 3.503698 3.259148 21 H 5.751017 5.806083 6.877064 5.751379 1.097396 22 O 3.915125 4.494474 5.589429 4.544514 1.457973 23 O 4.544077 4.074029 5.094754 3.915416 1.457973 16 17 18 19 20 16 C 0.000000 17 C 1.345395 0.000000 18 H 2.997808 2.997809 0.000000 19 H 1.067159 2.245418 3.899474 0.000000 20 H 2.245418 1.067159 3.899475 2.901062 0.000000 21 H 2.991295 2.991293 1.867476 3.895977 3.895972 22 O 2.260880 1.404015 2.083539 3.321529 2.064246 23 O 1.404015 2.260879 2.083541 2.064248 3.321529 21 22 23 21 H 0.000000 22 O 2.081961 0.000000 23 O 2.081961 2.334125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941775 0.9069962 0.8626204 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0115877913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.531882001767E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001418672 -0.000008280 0.000790646 2 6 -0.001106768 -0.000000315 0.000549652 3 6 -0.001106785 0.000000330 0.000549662 4 6 -0.001418695 0.000008358 0.000790710 5 1 -0.000153812 0.000002479 0.000091991 6 1 -0.000095499 0.000000830 0.000048467 7 1 -0.000095501 -0.000000829 0.000048469 8 1 -0.000153815 -0.000002468 0.000092004 9 6 -0.001018855 -0.000001010 0.000493014 10 1 -0.000083678 -0.000002077 -0.000006570 11 1 -0.000037360 0.000005126 0.000059675 12 6 -0.001019011 0.000001123 0.000493063 13 1 -0.000083710 0.000002079 -0.000006546 14 1 -0.000037393 -0.000005103 0.000059659 15 6 0.000407755 0.000000004 0.000150805 16 6 0.001825000 -0.000000870 -0.001134328 17 6 0.001825068 0.000000710 -0.001134315 18 1 -0.000084811 0.000000000 -0.000052950 19 1 0.000181117 -0.000001469 -0.000120230 20 1 0.000181134 0.000001452 -0.000120230 21 1 0.000026788 0.000000004 0.000143441 22 8 0.001733828 0.000013824 -0.000893020 23 8 0.001733676 -0.000013898 -0.000893067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825068 RMS 0.000638848 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 = 0.004679232 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.96126 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394054 -1.420962 0.546131 2 6 0 -0.717825 -0.731052 1.476899 3 6 0 -0.717722 0.730972 1.476906 4 6 0 -1.393916 1.420985 0.546189 5 1 0 -1.382397 -2.509224 0.518052 6 1 0 -0.132174 -1.226688 2.247989 7 1 0 -0.131949 1.226519 2.247960 8 1 0 -1.382110 2.509245 0.518118 9 6 0 -2.226101 -0.771543 -0.519959 10 1 0 -3.271528 -1.132358 -0.409414 11 1 0 -1.891938 -1.139375 -1.511639 12 6 0 -2.226162 0.771688 -0.519820 13 1 0 -3.271590 1.132404 -0.408938 14 1 0 -1.892285 1.139719 -1.511520 15 6 0 2.421373 -0.000025 0.356749 16 6 0 0.961798 0.672682 -1.273274 17 6 0 0.961803 -0.672706 -1.273289 18 1 0 2.111140 -0.000037 1.409556 19 1 0 0.468323 1.450452 -1.812140 20 1 0 0.468341 -1.450468 -1.812177 21 1 0 3.501373 -0.000021 0.162492 22 8 0 1.839015 -1.167073 -0.294914 23 8 0 1.839012 1.167034 -0.294892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.440202 1.462024 0.000000 4 C 2.841947 2.440202 1.341488 0.000000 5 H 1.088686 2.126720 3.443844 3.930326 0.000000 6 H 2.127535 1.087760 2.184003 3.390912 2.490108 7 H 3.390912 2.184004 1.087760 2.127534 4.302555 8 H 3.930325 3.443844 2.126721 1.088686 5.018468 9 C 1.500198 2.502794 2.918943 2.576117 2.192906 10 H 2.126327 3.200097 3.681321 3.310311 2.514909 11 H 2.135790 3.236762 3.715963 3.322367 2.501152 12 C 2.576115 2.918938 2.502791 1.500198 3.543092 13 H 3.310132 3.681109 3.199968 2.126312 4.205926 14 H 3.322537 3.716153 3.236876 2.135802 4.206416 15 C 4.075832 3.412286 3.412188 4.075731 4.559688 16 C 3.639179 3.514976 3.222992 3.069168 4.339196 17 C 3.069241 3.223056 3.514924 3.639156 3.475194 18 H 3.879551 2.922663 2.922563 3.879449 4.392676 19 H 4.156309 4.121126 3.569619 3.005082 4.953179 20 H 3.005162 3.569673 4.121103 4.156336 3.158506 21 H 5.111894 4.479253 4.479152 5.111785 5.502157 22 O 3.350306 3.141157 3.644013 4.225795 3.583263 23 O 4.225844 3.644090 3.141068 3.350184 4.955121 6 7 8 9 10 6 H 0.000000 7 H 2.453207 0.000000 8 H 4.302556 2.490109 0.000000 9 C 3.500460 4.004885 3.543091 0.000000 10 H 4.114150 4.741613 4.206125 1.111452 0.000000 11 H 4.152011 4.778033 4.206217 1.109231 1.765847 12 C 4.004880 3.500458 2.192907 1.543232 2.174942 13 H 4.741361 4.114038 2.515006 2.174946 2.264763 14 H 4.778262 4.152109 2.501062 2.178888 2.877375 15 C 3.406184 3.405956 4.559491 4.791958 5.854767 16 C 4.147732 3.728553 3.475047 3.579940 4.682464 17 C 3.728684 4.147595 4.339110 3.277195 4.344957 18 H 2.690744 2.690503 4.392488 4.809356 5.793437 19 H 4.900237 4.110338 3.158361 3.723830 4.756577 20 H 4.110431 4.900134 4.953157 3.064438 4.006938 21 H 4.365395 4.365158 5.501936 5.819359 6.890679 22 O 3.217996 4.010011 4.954995 4.090507 5.111943 23 O 4.010202 3.217813 3.583035 4.509310 5.605170 11 12 13 14 15 11 H 0.000000 12 C 2.178892 0.000000 13 H 2.877563 1.111454 0.000000 14 H 2.279094 1.109229 1.765849 0.000000 15 C 4.836698 4.792024 5.854784 4.837054 0.000000 16 C 3.388832 3.277283 4.345111 2.901840 2.289076 17 C 2.901453 3.580099 4.682642 3.389315 2.289076 18 H 5.084890 4.809391 5.793369 5.085189 1.097563 19 H 3.516864 3.064483 4.007128 2.399874 3.259197 20 H 2.399587 3.724044 4.756825 3.517388 3.259196 21 H 5.760959 5.819428 6.890715 5.761326 1.097332 22 O 3.924436 4.509439 5.605254 4.552364 1.458015 23 O 4.551921 4.090541 5.111991 3.924730 1.458015 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 2.995182 2.995182 0.000000 19 H 1.067155 2.245369 3.896420 0.000000 20 H 2.245369 1.067155 3.896422 2.900920 0.000000 21 H 2.993893 2.993892 1.867597 3.899031 3.899025 22 O 2.260840 1.403965 2.083565 3.321477 2.064254 23 O 1.403965 2.260840 2.083567 2.064256 3.321477 21 22 23 21 H 0.000000 22 O 2.081986 0.000000 23 O 2.081986 2.334107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903722 0.8989590 0.8562114 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4795952709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.535673763092E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.77D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001246332 -0.000005607 0.000681401 2 6 -0.001039244 0.000000495 0.000522100 3 6 -0.001039221 -0.000000470 0.000522084 4 6 -0.001246326 0.000005679 0.000681438 5 1 -0.000129915 0.000001654 0.000075859 6 1 -0.000091073 0.000000771 0.000046976 7 1 -0.000091066 -0.000000769 0.000046971 8 1 -0.000129909 -0.000001643 0.000075865 9 6 -0.000929030 -0.000000636 0.000446770 10 1 -0.000076484 -0.000001710 -0.000000002 11 1 -0.000040128 0.000003971 0.000051808 12 6 -0.000929229 0.000000736 0.000446870 13 1 -0.000076520 0.000001704 0.000000039 14 1 -0.000040177 -0.000003942 0.000051796 15 6 0.000393097 0.000000000 0.000107808 16 6 0.001635493 -0.000000742 -0.001001407 17 6 0.001635564 0.000000592 -0.001001402 18 1 -0.000070573 0.000000000 -0.000052728 19 1 0.000162148 -0.000001433 -0.000105980 20 1 0.000162163 0.000001417 -0.000105981 21 1 0.000022373 0.000000004 0.000124425 22 8 0.001582277 0.000013787 -0.000807343 23 8 0.001582113 -0.000013857 -0.000807366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635564 RMS 0.000575895 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 = 0.004984103 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21912 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404116 -1.420983 0.551601 2 6 0 -0.726466 -0.731048 1.481245 3 6 0 -0.726363 0.730968 1.481252 4 6 0 -1.403978 1.421006 0.551659 5 1 0 -1.394686 -2.509317 0.525137 6 1 0 -0.141265 -1.226614 2.252721 7 1 0 -0.141038 1.226446 2.252691 8 1 0 -1.394398 2.509339 0.525203 9 6 0 -2.233710 -0.771531 -0.516291 10 1 0 -3.279342 -1.132599 -0.409142 11 1 0 -1.895932 -1.139072 -1.506927 12 6 0 -2.233774 0.771677 -0.516151 13 1 0 -3.279408 1.132643 -0.408660 14 1 0 -1.896284 1.139419 -1.506809 15 6 0 2.424698 -0.000025 0.357507 16 6 0 0.975098 0.672680 -1.281421 17 6 0 0.975104 -0.672704 -1.281436 18 1 0 2.103870 -0.000037 1.407222 19 1 0 0.483820 1.450380 -1.822386 20 1 0 0.483840 -1.450398 -1.822424 21 1 0 3.506500 -0.000021 0.173931 22 8 0 1.848714 -1.167062 -0.299903 23 8 0 1.848710 1.167022 -0.299881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.440182 1.462015 0.000000 4 C 2.841989 2.440182 1.341439 0.000000 5 H 1.088697 2.126712 3.443872 3.930423 0.000000 6 H 2.127530 1.087760 2.183949 3.390863 2.490168 7 H 3.390863 2.183949 1.087760 2.127529 4.302557 8 H 3.930422 3.443872 2.126712 1.088697 5.018656 9 C 1.500136 2.502714 2.918866 2.576081 2.192814 10 H 2.126656 3.201872 3.682957 3.310744 2.513993 11 H 2.135157 3.234704 3.714048 3.321715 2.501621 12 C 2.576079 2.918861 2.502711 1.500136 3.543060 13 H 3.310563 3.682743 3.201742 2.126641 4.205714 14 H 3.321888 3.714242 3.234820 2.135169 4.206386 15 C 4.088595 3.424472 3.424374 4.088494 4.573001 16 C 3.661155 3.535264 3.245108 3.095186 4.359430 17 C 3.095260 3.245173 3.535213 3.661133 3.500394 18 H 3.880353 2.924150 2.924049 3.880251 4.394821 19 H 4.176703 4.139734 3.591117 3.033272 4.971806 20 H 3.033354 3.591174 4.139712 4.176731 3.187665 21 H 5.126004 4.490152 4.490051 5.125894 5.517385 22 O 3.372008 3.161352 3.661427 4.243025 3.605826 23 O 4.243073 3.661503 3.161262 3.371885 4.971493 6 7 8 9 10 6 H 0.000000 7 H 2.453060 0.000000 8 H 4.302558 2.490169 0.000000 9 C 3.500409 4.004804 3.543059 0.000000 10 H 4.116052 4.743353 4.205916 1.111394 0.000000 11 H 4.149877 4.775987 4.206185 1.109297 1.766069 12 C 4.004799 3.500406 2.192816 1.543208 2.175070 13 H 4.743099 4.115939 2.514091 2.175074 2.265242 14 H 4.776220 4.149976 2.501528 2.178696 2.877462 15 C 3.417678 3.417449 4.572803 4.802032 5.865709 16 C 4.164582 3.747314 3.500245 3.601058 4.703208 17 C 3.747447 4.164444 4.359344 3.300258 4.367232 18 H 2.694437 2.694196 4.394633 4.807256 5.793172 19 H 4.915641 4.128783 3.187518 3.745363 4.778120 20 H 4.128879 4.915539 4.971785 3.090618 4.032357 21 H 4.374024 4.373786 5.517162 5.832808 6.904373 22 O 3.237198 4.025385 4.971368 4.107244 5.129335 23 O 4.025577 3.237013 3.605597 4.524486 5.621131 11 12 13 14 15 11 H 0.000000 12 C 2.178700 0.000000 13 H 2.877653 1.111396 0.000000 14 H 2.278491 1.109296 1.766071 0.000000 15 C 4.841630 4.802099 5.865728 4.841993 0.000000 16 C 3.402368 3.300348 4.367390 2.917787 2.289095 17 C 2.917394 3.601221 4.703391 3.402860 2.289094 18 H 5.078196 4.807292 5.793105 5.078501 1.097648 19 H 3.531004 3.090664 4.032550 2.420988 3.259236 20 H 2.420697 3.745582 4.778374 3.531537 3.259234 21 H 5.771394 5.832878 6.904410 5.771767 1.097268 22 O 3.934471 4.524619 5.621219 4.560865 1.458053 23 O 4.560413 4.107279 5.129386 3.934770 1.458054 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.992569 2.992569 0.000000 19 H 1.067153 2.245323 3.893410 0.000000 20 H 2.245323 1.067153 3.893412 2.900778 0.000000 21 H 2.996426 2.996425 1.867720 3.901992 3.901987 22 O 2.260803 1.403920 2.083585 3.321429 2.064275 23 O 1.403920 2.260803 2.083586 2.064277 3.321429 21 22 23 21 H 0.000000 22 O 2.082008 0.000000 23 O 2.082007 2.334083 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866687 0.8909532 0.8497818 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9480191878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.539081626790E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001098934 -0.000003885 0.000590765 2 6 -0.000966983 0.000000903 0.000490011 3 6 -0.000966924 -0.000000873 0.000489971 4 6 -0.001098897 0.000003953 0.000590773 5 1 -0.000110699 0.000001086 0.000063191 6 1 -0.000085737 0.000000712 0.000044721 7 1 -0.000085723 -0.000000709 0.000044712 8 1 -0.000110688 -0.000001077 0.000063191 9 6 -0.000842723 -0.000000421 0.000402264 10 1 -0.000069499 -0.000001397 0.000004005 11 1 -0.000040646 0.000003094 0.000045123 12 6 -0.000842964 0.000000510 0.000402408 13 1 -0.000069539 0.000001384 0.000004063 14 1 -0.000040711 -0.000003060 0.000045112 15 6 0.000379406 0.000000000 0.000069405 16 6 0.001464879 -0.000000621 -0.000884738 17 6 0.001464951 0.000000479 -0.000884738 18 1 -0.000057086 -0.000000001 -0.000051298 19 1 0.000145118 -0.000001384 -0.000093431 20 1 0.000145135 0.000001370 -0.000093433 21 1 0.000019158 0.000000004 0.000106304 22 8 0.001434640 0.000013436 -0.000724188 23 8 0.001434466 -0.000013504 -0.000724191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464951 RMS 0.000518146 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 = 0.005237444 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.47698 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414017 -1.420995 0.556903 2 6 0 -0.735391 -0.731042 1.485761 3 6 0 -0.735287 0.730962 1.485767 4 6 0 -1.413879 1.421018 0.556961 5 1 0 -1.406407 -2.509385 0.531755 6 1 0 -0.150747 -1.226538 2.257705 7 1 0 -0.150519 1.226370 2.257673 8 1 0 -1.406118 2.509408 0.531821 9 6 0 -2.241386 -0.771520 -0.512623 10 1 0 -3.287192 -1.132814 -0.408503 11 1 0 -1.900360 -1.138802 -1.502310 12 6 0 -2.241451 0.771667 -0.512481 13 1 0 -3.287262 1.132856 -0.408014 14 1 0 -1.900721 1.139153 -1.502192 15 6 0 2.428276 -0.000025 0.358010 16 6 0 0.988364 0.672678 -1.289444 17 6 0 0.988371 -0.672704 -1.289459 18 1 0 2.097260 -0.000037 1.404642 19 1 0 0.499263 1.450309 -1.832481 20 1 0 0.499285 -1.450328 -1.832518 21 1 0 3.511712 -0.000020 0.184737 22 8 0 1.858482 -1.167048 -0.304875 23 8 0 1.858477 1.167007 -0.304854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.440160 1.462004 0.000000 4 C 2.842013 2.440160 1.341397 0.000000 5 H 1.088708 2.126710 3.443892 3.930491 0.000000 6 H 2.127532 1.087760 2.183891 3.390809 2.490237 7 H 3.390809 2.183892 1.087760 2.127531 4.302547 8 H 3.930490 3.443892 2.126710 1.088708 5.018793 9 C 1.500080 2.502638 2.918793 2.576044 2.192735 10 H 2.126933 3.203334 3.684310 3.311115 2.513243 11 H 2.134600 3.232954 3.712414 3.321135 2.501981 12 C 2.576042 2.918788 2.502636 1.500080 3.543026 13 H 3.310931 3.684094 3.203202 2.126917 4.205556 14 H 3.321311 3.712612 3.233073 2.134613 4.206319 15 C 4.101454 3.437294 3.437195 4.101353 4.586051 16 C 3.682920 3.555774 3.267441 3.120897 4.379181 17 C 3.120971 3.267508 3.555722 3.682899 3.524937 18 H 3.881604 2.926577 2.926476 3.881502 4.397095 19 H 4.196925 4.158532 3.612803 3.061111 4.990027 20 H 3.061195 3.612862 4.158511 4.196956 3.216062 21 H 5.140086 4.501659 4.501557 5.139975 5.532199 22 O 3.393582 3.181926 3.679196 4.260187 3.627854 23 O 4.260234 3.679272 3.181834 3.393458 4.987509 6 7 8 9 10 6 H 0.000000 7 H 2.452908 0.000000 8 H 4.302548 2.490237 0.000000 9 C 3.500360 4.004726 3.543025 0.000000 10 H 4.117613 4.744782 4.205761 1.111344 0.000000 11 H 4.148078 4.774249 4.206114 1.109358 1.766282 12 C 4.004722 3.500358 2.192737 1.543187 2.175185 13 H 4.744525 4.117497 2.513342 2.175189 2.265670 14 H 4.774487 4.148180 2.501887 2.178526 2.877550 15 C 3.429947 3.429715 4.585852 4.812374 5.876847 16 C 4.181730 3.766387 3.524788 3.622216 4.724007 17 C 3.766523 4.181591 4.379095 3.323337 4.389559 18 H 2.699177 2.698934 4.396906 4.805719 5.793358 19 H 4.931292 4.147496 3.215912 3.766923 4.799738 20 H 4.147596 4.931189 4.990007 3.116758 4.057838 21 H 4.383509 4.383268 5.531975 5.846337 6.918111 22 O 3.256894 4.041187 4.987384 4.124138 5.146832 23 O 4.041379 3.256706 3.627622 4.539816 5.637183 11 12 13 14 15 11 H 0.000000 12 C 2.178530 0.000000 13 H 2.877744 1.111346 0.000000 14 H 2.277955 1.109356 1.766284 0.000000 15 C 4.847132 4.812444 5.876868 4.847504 0.000000 16 C 3.416358 3.323429 4.389722 2.934225 2.289101 17 C 2.933823 3.622382 4.724196 3.416861 2.289100 18 H 5.072289 4.805757 5.793293 5.072602 1.097730 19 H 3.545518 3.116804 4.058036 2.442506 3.259265 20 H 2.442208 3.767147 4.799999 3.546063 3.259264 21 H 5.782169 5.846409 6.918150 5.782550 1.097204 22 O 3.945066 4.539953 5.637275 4.569873 1.458089 23 O 4.569411 4.124175 5.146886 3.945373 1.458089 16 17 18 19 20 16 C 0.000000 17 C 1.345382 0.000000 18 H 2.990033 2.990034 0.000000 19 H 1.067154 2.245280 3.890509 0.000000 20 H 2.245281 1.067154 3.890511 2.900637 0.000000 21 H 2.998836 2.998835 1.867845 3.904801 3.904796 22 O 2.260768 1.403879 2.083598 3.321387 2.064306 23 O 1.403879 2.260768 2.083599 2.064308 3.321387 21 22 23 21 H 0.000000 22 O 2.082028 0.000000 23 O 2.082028 2.334055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830628 0.8829877 0.8433400 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4172633057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.542139843458E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000971990 -0.000002770 0.000515045 2 6 -0.000892298 0.000001055 0.000454959 3 6 -0.000892206 -0.000001018 0.000454894 4 6 -0.000971924 0.000002835 0.000515032 5 1 -0.000095181 0.000000723 0.000053238 6 1 -0.000079807 0.000000651 0.000041932 7 1 -0.000079785 -0.000000649 0.000041917 8 1 -0.000095164 -0.000000715 0.000053232 9 6 -0.000760641 -0.000000324 0.000360061 10 1 -0.000062786 -0.000001133 0.000006146 11 1 -0.000039570 0.000002442 0.000039439 12 6 -0.000760928 0.000000403 0.000360250 13 1 -0.000062832 0.000001114 0.000006220 14 1 -0.000039650 -0.000002401 0.000039429 15 6 0.000365598 -0.000000002 0.000036245 16 6 0.001310809 -0.000000503 -0.000781833 17 6 0.001310883 0.000000369 -0.000781839 18 1 -0.000044738 -0.000000002 -0.000048893 19 1 0.000129818 -0.000001332 -0.000082353 20 1 0.000129834 0.000001319 -0.000082355 21 1 0.000016909 0.000000004 0.000089501 22 8 0.001292915 0.000012784 -0.000645140 23 8 0.001292735 -0.000012850 -0.000645127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310883 RMS 0.000465116 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 = 0.005423043 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73485 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423805 -1.421000 0.562077 2 6 0 -0.744552 -0.731036 1.490416 3 6 0 -0.744448 0.730957 1.490422 4 6 0 -1.423666 1.421025 0.562134 5 1 0 -1.417706 -2.509435 0.538019 6 1 0 -0.160553 -1.226460 2.262892 7 1 0 -0.160322 1.226292 2.262858 8 1 0 -1.417414 2.509459 0.538084 9 6 0 -2.249105 -0.771511 -0.508966 10 1 0 -3.295065 -1.133008 -0.407610 11 1 0 -1.905107 -1.138559 -1.497774 12 6 0 -2.249173 0.771658 -0.508823 13 1 0 -3.295140 1.133047 -0.407111 14 1 0 -1.905480 1.138916 -1.497656 15 6 0 2.432123 -0.000025 0.358250 16 6 0 1.001607 0.672678 -1.297363 17 6 0 1.001614 -0.672705 -1.297378 18 1 0 2.091399 -0.000037 1.401844 19 1 0 0.514669 1.450239 -1.842444 20 1 0 0.514692 -1.450260 -1.842482 21 1 0 3.517027 -0.000020 0.194824 22 8 0 1.868284 -1.167032 -0.309808 23 8 0 1.868277 1.166991 -0.309786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.440137 1.461992 0.000000 4 C 2.842025 2.440137 1.341361 0.000000 5 H 1.088718 2.126711 3.443906 3.930538 0.000000 6 H 2.127539 1.087759 2.183832 3.390753 2.490311 7 H 3.390753 2.183833 1.087759 2.127539 4.302528 8 H 3.930538 3.443906 2.126712 1.088718 5.018894 9 C 1.500030 2.502568 2.918725 2.576008 2.192666 10 H 2.127169 3.204560 3.685450 3.311438 2.512617 11 H 2.134106 3.231446 3.711001 3.320614 2.502262 12 C 2.576007 2.918721 2.502566 1.500030 3.542992 13 H 3.311250 3.685229 3.204424 2.127153 4.205437 14 H 3.320795 3.711206 3.231568 2.134119 4.206229 15 C 4.114474 3.450716 3.450616 4.114372 4.598983 16 C 3.704541 3.576478 3.289962 3.146379 4.398585 17 C 3.146454 3.290030 3.576426 3.704520 3.548996 18 H 3.883426 2.929987 2.929884 3.883324 4.399669 19 H 4.217039 4.177506 3.634658 3.088688 5.007964 20 H 3.088775 3.634721 4.177486 4.217072 3.243887 21 H 5.154210 4.513757 4.513654 5.154098 5.546760 22 O 3.415045 3.202782 3.697236 4.277295 3.649465 23 O 4.277341 3.697312 3.202688 3.414918 5.003256 6 7 8 9 10 6 H 0.000000 7 H 2.452752 0.000000 8 H 4.302529 2.490311 0.000000 9 C 3.500318 4.004653 3.542991 0.000000 10 H 4.118918 4.745979 4.205648 1.111300 0.000000 11 H 4.146541 4.772751 4.206019 1.109414 1.766486 12 C 4.004649 3.500316 2.192667 1.543169 2.175290 13 H 4.745716 4.118800 2.512719 2.175294 2.266055 14 H 4.772996 4.146647 2.502165 2.178374 2.877635 15 C 3.442931 3.442696 4.598781 4.822981 5.888198 16 C 4.199138 3.785729 3.548844 3.643401 4.744845 17 C 3.785869 4.198996 4.398498 3.346420 4.411918 18 H 2.704959 2.704713 4.399479 4.804824 5.794113 19 H 4.947164 4.166446 3.243733 3.788506 4.821409 20 H 4.166551 4.947060 5.007945 3.142855 4.083352 21 H 4.393821 4.393575 5.546533 5.859931 6.931897 22 O 3.276965 4.057321 5.003131 4.141134 5.164388 23 O 4.057516 3.276771 3.649229 4.555249 5.653289 11 12 13 14 15 11 H 0.000000 12 C 2.178379 0.000000 13 H 2.877834 1.111302 0.000000 14 H 2.277475 1.109412 1.766487 0.000000 15 C 4.853107 4.823054 5.888223 4.853491 0.000000 16 C 3.430704 3.346516 4.412088 2.951042 2.289096 17 C 2.950628 3.643573 4.745040 3.431221 2.289095 18 H 5.067156 4.804865 5.794048 5.067479 1.097807 19 H 3.560335 3.142904 4.083556 2.464329 3.259287 20 H 2.464023 3.788737 4.821679 3.560895 3.259286 21 H 5.793159 5.860007 6.931939 5.793552 1.097144 22 O 3.956078 4.555391 5.653386 4.579266 1.458122 23 O 4.578788 4.141172 5.164446 3.956395 1.458123 16 17 18 19 20 16 C 0.000000 17 C 1.345382 0.000000 18 H 2.987626 2.987626 0.000000 19 H 1.067157 2.245240 3.887774 0.000000 20 H 2.245241 1.067157 3.887776 2.900500 0.000000 21 H 3.001080 3.001079 1.867971 3.907412 3.907407 22 O 2.260736 1.403841 2.083605 3.321349 2.064345 23 O 1.403842 2.260735 2.083606 2.064347 3.321349 21 22 23 21 H 0.000000 22 O 2.082048 0.000000 23 O 2.082048 2.334023 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795505 0.8750692 0.8368933 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8876521563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.544878914437E-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 6 -0.000861574 -0.000002034 0.000451060 2 6 -0.000817183 0.000001048 0.000418384 3 6 -0.000817059 -0.000001008 0.000418300 4 6 -0.000861477 0.000002095 0.000451018 5 1 -0.000082503 0.000000504 0.000045346 6 1 -0.000073562 0.000000590 0.000038817 7 1 -0.000073533 -0.000000586 0.000038798 8 1 -0.000082480 -0.000000495 0.000045335 9 6 -0.000683359 -0.000000303 0.000320595 10 1 -0.000056407 -0.000000913 0.000007018 11 1 -0.000037458 0.000001958 0.000034581 12 6 -0.000683694 0.000000373 0.000320826 13 1 -0.000056459 0.000000887 0.000007108 14 1 -0.000037554 -0.000001911 0.000034572 15 6 0.000350821 -0.000000004 0.000008660 16 6 0.001171292 -0.000000391 -0.000690633 17 6 0.001171369 0.000000264 -0.000690644 18 1 -0.000033798 -0.000000003 -0.000045776 19 1 0.000116038 -0.000001282 -0.000072536 20 1 0.000116054 0.000001269 -0.000072538 21 1 0.000015369 0.000000004 0.000074319 22 8 0.001158671 0.000011895 -0.000571318 23 8 0.001158486 -0.000011958 -0.000571291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171369 RMS 0.000416427 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 = 0.005538608 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99272 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433519 -1.421002 0.567157 2 6 0 -0.753911 -0.731029 1.495185 3 6 0 -0.753804 0.730951 1.495189 4 6 0 -1.433379 1.421027 0.567214 5 1 0 -1.428704 -2.509473 0.544021 6 1 0 -0.170623 -1.226380 2.268243 7 1 0 -0.170387 1.226213 2.268206 8 1 0 -1.428408 2.509498 0.544083 9 6 0 -2.256850 -0.771502 -0.505331 10 1 0 -3.302952 -1.133185 -0.406554 11 1 0 -1.910077 -1.138339 -1.493306 12 6 0 -2.256924 0.771650 -0.505185 13 1 0 -3.303032 1.133220 -0.406040 14 1 0 -1.910466 1.138703 -1.493188 15 6 0 2.436247 -0.000025 0.358225 16 6 0 1.014834 0.672678 -1.305191 17 6 0 1.014843 -0.672706 -1.305206 18 1 0 2.086341 -0.000038 1.398853 19 1 0 0.530052 1.450171 -1.852297 20 1 0 0.530078 -1.450195 -1.852336 21 1 0 3.522461 -0.000019 0.204140 22 8 0 1.878091 -1.167015 -0.314684 23 8 0 1.878083 1.166974 -0.314662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341329 0.000000 3 C 2.440114 1.461980 0.000000 4 C 2.842029 2.440113 1.341329 0.000000 5 H 1.088728 2.126716 3.443916 3.930571 0.000000 6 H 2.127552 1.087757 2.183771 3.390696 2.490389 7 H 3.390696 2.183772 1.087757 2.127551 4.302502 8 H 3.930571 3.443916 2.126716 1.088728 5.018971 9 C 1.499985 2.502505 2.918663 2.575974 2.192604 10 H 2.127376 3.205612 3.686432 3.311726 2.512084 11 H 2.133662 3.230124 3.709760 3.320142 2.502485 12 C 2.575973 2.918659 2.502503 1.499985 3.542958 13 H 3.311531 3.686204 3.205473 2.127360 4.205346 14 H 3.320330 3.709972 3.230252 2.133676 4.206127 15 C 4.127701 3.464701 3.464599 4.127599 4.611908 16 C 3.726073 3.597354 3.312644 3.171699 4.417754 17 C 3.171776 3.312715 3.597302 3.726052 3.572712 18 H 3.885906 2.934392 2.934288 3.885804 4.402674 19 H 4.237099 4.196645 3.656669 3.116078 5.025718 20 H 3.116169 3.656736 4.196626 4.237133 3.271303 21 H 5.168434 4.526425 4.526320 5.168321 5.561196 22 O 3.436410 3.223840 3.715480 4.294362 3.670757 23 O 4.294407 3.715556 3.223742 3.436281 5.018808 6 7 8 9 10 6 H 0.000000 7 H 2.452593 0.000000 8 H 4.302503 2.490388 0.000000 9 C 3.500282 4.004585 3.542957 0.000000 10 H 4.120037 4.747005 4.205563 1.111260 0.000000 11 H 4.145203 4.771436 4.205910 1.109466 1.766679 12 C 4.004582 3.500280 2.192605 1.543153 2.175385 13 H 4.746734 4.119916 2.512189 2.175390 2.266405 14 H 4.771691 4.145313 2.502385 2.178239 2.877719 15 C 3.456572 3.456332 4.611703 4.833847 5.899775 16 C 4.216772 3.805301 3.572556 3.664608 4.765707 17 C 3.805447 4.216627 4.417665 3.369501 4.434294 18 H 2.711760 2.711510 4.402483 4.804621 5.795514 19 H 4.963237 4.185608 3.271142 3.810114 4.843121 20 H 4.185719 4.963131 5.025699 3.168913 4.108880 21 H 4.404924 4.404673 5.560965 5.873582 6.945737 22 O 3.297313 4.073712 5.018682 4.158187 5.181968 23 O 4.073910 3.297112 3.670517 4.570746 5.669417 11 12 13 14 15 11 H 0.000000 12 C 2.178244 0.000000 13 H 2.877924 1.111263 0.000000 14 H 2.277042 1.109464 1.766680 0.000000 15 C 4.859472 4.833923 5.899803 4.859871 0.000000 16 C 3.445327 3.369600 4.434472 2.968148 2.289082 17 C 2.967719 3.664786 4.765911 3.445863 2.289082 18 H 5.062773 4.804665 5.795451 5.063111 1.097880 19 H 3.575401 3.168964 4.109093 2.486383 3.259304 20 H 2.486064 3.810353 4.843401 3.575980 3.259303 21 H 5.804271 5.873661 6.945783 5.804679 1.097088 22 O 3.967391 4.570893 5.669521 4.588940 1.458153 23 O 4.588445 4.158228 5.182031 3.967723 1.458154 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.985385 2.985386 0.000000 19 H 1.067162 2.245204 3.885243 0.000000 20 H 2.245205 1.067162 3.885246 2.900366 0.000000 21 H 3.003130 3.003129 1.868096 3.909795 3.909790 22 O 2.260705 1.403807 2.083606 3.321315 2.064389 23 O 1.403807 2.260705 2.083608 2.064391 3.321314 21 22 23 21 H 0.000000 22 O 2.082069 0.000000 23 O 2.082068 2.333989 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761285 0.8672033 0.8304480 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3594670286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.547326405104E-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=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000764422 -0.000001538 0.000396186 2 6 -0.000743264 0.000000961 0.000381513 3 6 -0.000743103 -0.000000919 0.000381399 4 6 -0.000764298 0.000001598 0.000396123 5 1 -0.000071963 0.000000377 0.000038978 6 1 -0.000067228 0.000000528 0.000035547 7 1 -0.000067189 -0.000000524 0.000035521 8 1 -0.000071932 -0.000000369 0.000038960 9 6 -0.000611266 -0.000000327 0.000284144 10 1 -0.000050411 -0.000000728 0.000007097 11 1 -0.000034760 0.000001598 0.000030398 12 6 -0.000611655 0.000000390 0.000284421 13 1 -0.000050471 0.000000696 0.000007204 14 1 -0.000034873 -0.000001544 0.000030388 15 6 0.000334506 -0.000000005 -0.000013315 16 6 0.001044655 -0.000000286 -0.000609452 17 6 0.001044733 0.000000165 -0.000609467 18 1 -0.000024412 -0.000000004 -0.000042215 19 1 0.000103592 -0.000001236 -0.000063800 20 1 0.000103609 0.000001225 -0.000063804 21 1 0.000014281 0.000000004 0.000060940 22 8 0.001033031 0.000010855 -0.000503401 23 8 0.001032839 -0.000010917 -0.000503363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044733 RMS 0.000371765 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 = 0.005594377 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25060 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443189 -1.421001 0.572169 2 6 0 -0.763432 -0.731023 1.500044 3 6 0 -0.763323 0.730945 1.500047 4 6 0 -1.443047 1.421027 0.572225 5 1 0 -1.439490 -2.509502 0.549832 6 1 0 -0.180909 -1.226300 2.273723 7 1 0 -0.180666 1.226133 2.273681 8 1 0 -1.439189 2.509528 0.549891 9 6 0 -2.264611 -0.771494 -0.501723 10 1 0 -3.310844 -1.133349 -0.405400 11 1 0 -1.915203 -1.138138 -1.488897 12 6 0 -2.264690 0.771644 -0.501572 13 1 0 -3.310932 1.133377 -0.404868 14 1 0 -1.915612 1.138510 -1.488777 15 6 0 2.440649 -0.000025 0.357942 16 6 0 1.028054 0.672679 -1.312942 17 6 0 1.028063 -0.672709 -1.312957 18 1 0 2.082106 -0.000038 1.395698 19 1 0 0.545424 1.450106 -1.862055 20 1 0 0.545453 -1.450131 -1.862095 21 1 0 3.528024 -0.000018 0.212666 22 8 0 1.887883 -1.166999 -0.319494 23 8 0 1.887873 1.166957 -0.319471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.440091 1.461968 0.000000 4 C 2.842028 2.440091 1.341302 0.000000 5 H 1.088737 2.126722 3.443923 3.930594 0.000000 6 H 2.127568 1.087755 2.183709 3.390638 2.490469 7 H 3.390638 2.183710 1.087755 2.127568 4.302472 8 H 3.930594 3.443923 2.126722 1.088737 5.019030 9 C 1.499945 2.502448 2.918607 2.575942 2.192547 10 H 2.127561 3.206538 3.687299 3.311986 2.511619 11 H 2.133260 3.228945 3.708649 3.319710 2.502670 12 C 2.575941 2.918604 2.502446 1.499945 3.542926 13 H 3.311784 3.687063 3.206394 2.127544 4.205272 14 H 3.319907 3.708871 3.229079 2.133275 4.206021 15 C 4.141167 3.479208 3.479103 4.141063 4.624908 16 C 3.747556 3.618382 3.335466 3.196907 4.436775 17 C 3.196988 3.335541 3.618328 3.747536 3.596194 18 H 3.889093 2.939781 2.939676 3.888990 4.406193 19 H 4.257145 4.215939 3.678824 3.143340 5.043370 20 H 3.143436 3.678896 4.215920 4.257181 3.298432 21 H 5.182798 4.539637 4.539528 5.182682 5.575606 22 O 3.457690 3.245037 3.733874 4.311396 3.691809 23 O 4.311441 3.733950 3.244933 3.457557 5.034221 6 7 8 9 10 6 H 0.000000 7 H 2.452432 0.000000 8 H 4.302473 2.490469 0.000000 9 C 3.500252 4.004524 3.542925 0.000000 10 H 4.121023 4.747909 4.205499 1.111224 0.000000 11 H 4.144014 4.770261 4.205794 1.109516 1.766862 12 C 4.004520 3.500250 2.192548 1.543138 2.175473 13 H 4.747628 4.120897 2.511728 2.175478 2.266726 14 H 4.770527 4.144130 2.502566 2.178117 2.877798 15 C 3.470810 3.470563 4.624699 4.844962 5.911580 16 C 4.234604 3.825072 3.596032 3.685831 4.786585 17 C 3.825225 4.234454 4.436684 3.392575 4.456676 18 H 2.719537 2.719280 4.405999 4.805133 5.797608 19 H 4.979495 4.204959 3.298264 3.831750 4.864863 20 H 4.205079 4.979385 5.043350 3.194937 4.134409 21 H 4.416774 4.416515 5.575369 5.887287 6.959637 22 O 3.317859 4.090297 5.034092 4.175265 5.199545 23 O 4.090499 3.317648 3.691561 4.586276 5.685547 11 12 13 14 15 11 H 0.000000 12 C 2.178122 0.000000 13 H 2.878013 1.111227 0.000000 14 H 2.276648 1.109514 1.766863 0.000000 15 C 4.866165 4.845044 5.911612 4.866585 0.000000 16 C 3.460170 3.392680 4.456864 2.985479 2.289063 17 C 2.985029 3.686017 4.786800 3.460730 2.289062 18 H 5.059114 4.805181 5.797545 5.059470 1.097948 19 H 3.590674 3.194991 4.134634 2.508611 3.259317 20 H 2.508276 3.831998 4.865155 3.591277 3.259316 21 H 5.815441 5.887370 6.959687 5.815869 1.097037 22 O 3.978920 4.586431 5.685657 4.598823 1.458183 23 O 4.598305 4.175310 5.199614 3.979269 1.458183 16 17 18 19 20 16 C 0.000000 17 C 1.345387 0.000000 18 H 2.983337 2.983338 0.000000 19 H 1.067169 2.245171 3.882945 0.000000 20 H 2.245171 1.067169 3.882948 2.900237 0.000000 21 H 3.004971 3.004970 1.868219 3.911934 3.911929 22 O 2.260676 1.403774 2.083603 3.321284 2.064437 23 O 1.403775 2.260676 2.083605 2.064439 3.321284 21 22 23 21 H 0.000000 22 O 2.082090 0.000000 23 O 2.082089 2.333955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727938 0.8593949 0.8240096 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8329701612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549507486101E-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=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.10D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677968 -0.000001194 0.000348398 2 6 -0.000671768 0.000000840 0.000345281 3 6 -0.000671569 -0.000000796 0.000345140 4 6 -0.000677810 0.000001251 0.000348311 5 1 -0.000063011 0.000000305 0.000033718 6 1 -0.000060976 0.000000468 0.000032251 7 1 -0.000060931 -0.000000463 0.000032222 8 1 -0.000062974 -0.000000296 0.000033694 9 6 -0.000544565 -0.000000377 0.000250840 10 1 -0.000044830 -0.000000574 0.000006737 11 1 -0.000031812 0.000001326 0.000026760 12 6 -0.000545011 0.000000431 0.000251163 13 1 -0.000044899 0.000000535 0.000006864 14 1 -0.000031943 -0.000001265 0.000026748 15 6 0.000316379 -0.000000006 -0.000029913 16 6 0.000929515 -0.000000188 -0.000536920 17 6 0.000929598 0.000000072 -0.000536942 18 1 -0.000016616 -0.000000004 -0.000038450 19 1 0.000092319 -0.000001198 -0.000055996 20 1 0.000092336 0.000001187 -0.000056000 21 1 0.000013425 0.000000005 0.000049420 22 8 0.000916652 0.000009761 -0.000441685 23 8 0.000916458 -0.000009822 -0.000441639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929598 RMS 0.000330857 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 = 0.005608468 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.50847 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452836 -1.420998 0.577130 2 6 0 -0.773089 -0.731016 1.504976 3 6 0 -0.772977 0.730939 1.504976 4 6 0 -1.452691 1.421025 0.577184 5 1 0 -1.450130 -2.509525 0.555502 6 1 0 -0.191370 -1.226218 2.279304 7 1 0 -0.191118 1.226053 2.279256 8 1 0 -1.449821 2.509551 0.555556 9 6 0 -2.272380 -0.771487 -0.498143 10 1 0 -3.318738 -1.133502 -0.404190 11 1 0 -1.920439 -1.137952 -1.484536 12 6 0 -2.272467 0.771638 -0.497987 13 1 0 -3.318836 1.133521 -0.403634 14 1 0 -1.920874 1.138335 -1.484415 15 6 0 2.445319 -0.000025 0.357415 16 6 0 1.041269 0.672680 -1.320624 17 6 0 1.041280 -0.672712 -1.320640 18 1 0 2.078684 -0.000039 1.392405 19 1 0 0.560796 1.450044 -1.871732 20 1 0 0.560828 -1.450071 -1.871772 21 1 0 3.533721 -0.000018 0.220417 22 8 0 1.897645 -1.166983 -0.324232 23 8 0 1.897633 1.166940 -0.324208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.440069 1.461955 0.000000 4 C 2.842023 2.440069 1.341278 0.000000 5 H 1.088745 2.126730 3.443929 3.930610 0.000000 6 H 2.127588 1.087753 2.183647 3.390581 2.490552 7 H 3.390581 2.183648 1.087753 2.127587 4.302439 8 H 3.930610 3.443929 2.126730 1.088745 5.019076 9 C 1.499910 2.502398 2.918558 2.575913 2.192496 10 H 2.127730 3.207372 3.688083 3.312225 2.511204 11 H 2.132893 3.227877 3.707641 3.319313 2.502829 12 C 2.575912 2.918555 2.502396 1.499909 3.542895 13 H 3.312012 3.687834 3.207220 2.127712 4.205210 14 H 3.319520 3.707876 3.228018 2.132909 4.205918 15 C 4.154882 3.494194 3.494086 4.154776 4.638032 16 C 3.769021 3.639544 3.358408 3.222039 4.455710 17 C 3.222123 3.358488 3.639488 3.769000 3.619519 18 H 3.892997 2.946118 2.946010 3.892893 4.410267 19 H 4.277209 4.235378 3.701111 3.170514 5.060975 20 H 3.170617 3.701189 4.235360 4.277247 3.325365 21 H 5.197324 4.553358 4.553245 5.197206 5.590052 22 O 3.478893 3.266327 3.752377 4.328405 3.712674 23 O 4.328449 3.752454 3.266217 3.478755 5.049534 6 7 8 9 10 6 H 0.000000 7 H 2.452271 0.000000 8 H 4.302439 2.490551 0.000000 9 C 3.500228 4.004468 3.542894 0.000000 10 H 4.121913 4.748725 4.205449 1.111191 0.000000 11 H 4.142941 4.769192 4.205679 1.109563 1.767033 12 C 4.004465 3.500226 2.192496 1.543125 2.175555 13 H 4.748428 4.121781 2.511318 2.175560 2.267023 14 H 4.769474 4.143063 2.502720 2.178007 2.877873 15 C 3.485589 3.485332 4.637817 4.856317 5.923610 16 C 4.252611 3.845014 3.619348 3.707070 4.807474 17 C 3.845178 4.252454 4.455614 3.415641 4.479058 18 H 2.728232 2.727967 4.410069 4.806357 5.800401 19 H 4.995921 4.224481 3.325186 3.853419 4.886631 20 H 4.224612 4.995808 5.060953 3.220932 4.159933 21 H 4.429321 4.429051 5.589807 5.901043 6.973601 22 O 3.338546 4.107030 5.049402 4.192347 5.217103 23 O 4.107239 3.338323 3.712417 4.601822 5.701662 11 12 13 14 15 11 H 0.000000 12 C 2.178012 0.000000 13 H 2.878099 1.111193 0.000000 14 H 2.276287 1.109561 1.767034 0.000000 15 C 4.873140 4.856405 5.923648 4.873586 0.000000 16 C 3.475194 3.415754 4.479260 3.002992 2.289040 17 C 3.002514 3.707266 4.807701 3.475784 2.289039 18 H 5.056147 4.806410 5.800339 5.056526 1.098010 19 H 3.606129 3.220992 4.160173 2.530981 3.259328 20 H 2.530624 3.853678 4.886939 3.606763 3.259327 21 H 5.826630 5.901133 6.973657 5.827084 1.096991 22 O 3.990603 4.601986 5.701780 4.608862 1.458210 23 O 4.608314 4.192397 5.217180 3.990977 1.458211 16 17 18 19 20 16 C 0.000000 17 C 1.345392 0.000000 18 H 2.981495 2.981495 0.000000 19 H 1.067178 2.245141 3.880891 0.000000 20 H 2.245141 1.067178 3.880894 2.900115 0.000000 21 H 3.006600 3.006599 1.868339 3.913828 3.913822 22 O 2.260650 1.403744 2.083597 3.321257 2.064486 23 O 1.403744 2.260649 2.083598 2.064488 3.321257 21 22 23 21 H 0.000000 22 O 2.082113 0.000000 23 O 2.082112 2.333923 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695437 0.8516481 0.8175834 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3084150613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.551445281815E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600301 -0.000000945 0.000306202 2 6 -0.000603538 0.000000704 0.000310356 3 6 -0.000603304 -0.000000658 0.000310190 4 6 -0.000600102 0.000001001 0.000306084 5 1 -0.000055250 0.000000266 0.000029261 6 1 -0.000054929 0.000000405 0.000029025 7 1 -0.000054875 -0.000000400 0.000028989 8 1 -0.000055206 -0.000000256 0.000029232 9 6 -0.000483276 -0.000000431 0.000220678 10 1 -0.000039680 -0.000000443 0.000006183 11 1 -0.000028840 0.000001120 0.000023566 12 6 -0.000483789 0.000000478 0.000221054 13 1 -0.000039760 0.000000397 0.000006330 14 1 -0.000028992 -0.000001049 0.000023551 15 6 0.000296435 -0.000000007 -0.000041593 16 6 0.000824731 -0.000000108 -0.000471944 17 6 0.000824818 -0.000000004 -0.000471970 18 1 -0.000010351 -0.000000004 -0.000034683 19 1 0.000082087 -0.000001165 -0.000049004 20 1 0.000082106 0.000001155 -0.000049009 21 1 0.000012627 0.000000005 0.000039715 22 8 0.000809795 0.000008695 -0.000386135 23 8 0.000809593 -0.000008754 -0.000386079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824818 RMS 0.000293452 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 = 0.005604937 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76635 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462469 -1.420994 0.582051 2 6 0 -0.782859 -0.731010 1.509965 3 6 0 -0.782743 0.730933 1.509963 4 6 0 -1.462320 1.421022 0.582102 5 1 0 -1.460663 -2.509543 0.561063 6 1 0 -0.201975 -1.226138 2.284964 7 1 0 -0.201711 1.225972 2.284907 8 1 0 -1.460345 2.509570 0.561110 9 6 0 -2.280155 -0.771481 -0.494590 10 1 0 -3.326632 -1.133646 -0.402948 11 1 0 -1.925758 -1.137779 -1.480217 12 6 0 -2.280251 0.771633 -0.494427 13 1 0 -3.326743 1.133653 -0.402359 14 1 0 -1.926228 1.138176 -1.480094 15 6 0 2.450241 -0.000026 0.356661 16 6 0 1.054486 0.672681 -1.328248 17 6 0 1.054498 -0.672715 -1.328264 18 1 0 2.076037 -0.000040 1.389000 19 1 0 0.576173 1.449984 -1.881337 20 1 0 0.576209 -1.450014 -1.881379 21 1 0 3.539553 -0.000016 0.227429 22 8 0 1.907370 -1.166968 -0.328897 23 8 0 1.907355 1.166924 -0.328873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341258 0.000000 3 C 2.440049 1.461943 0.000000 4 C 2.842016 2.440049 1.341258 0.000000 5 H 1.088753 2.126738 3.443933 3.930621 0.000000 6 H 2.127610 1.087750 2.183585 3.390525 2.490635 7 H 3.390525 2.183586 1.087750 2.127610 4.302404 8 H 3.930621 3.443933 2.126738 1.088753 5.019114 9 C 1.499878 2.502354 2.918514 2.575886 2.192448 10 H 2.127886 3.208135 3.688801 3.312447 2.510827 11 H 2.132556 3.226897 3.706716 3.318945 2.502972 12 C 2.575885 2.918511 2.502352 1.499877 3.542866 13 H 3.312220 3.688536 3.207973 2.127867 4.205153 14 H 3.319167 3.706967 3.227049 2.132573 4.205821 15 C 4.168843 3.509614 3.509500 4.168734 4.651305 16 C 3.790485 3.660825 3.381455 3.247116 4.474597 17 C 3.247206 3.381542 3.660767 3.790463 3.642736 18 H 3.897602 2.953344 2.953232 3.897496 4.414899 19 H 4.297308 4.254954 3.723520 3.197629 5.078570 20 H 3.197739 3.723607 4.254936 4.297347 3.352159 21 H 5.212020 4.567548 4.567430 5.211898 5.604569 22 O 3.500024 3.287675 3.770960 4.345391 3.733388 23 O 4.345436 3.771039 3.287557 3.499879 5.064775 6 7 8 9 10 6 H 0.000000 7 H 2.452110 0.000000 8 H 4.302404 2.490634 0.000000 9 C 3.500209 4.004417 3.542865 0.000000 10 H 4.122731 4.749473 4.205408 1.111160 0.000000 11 H 4.141958 4.768209 4.205566 1.109609 1.767194 12 C 4.004414 3.500207 2.192449 1.543114 2.175630 13 H 4.749157 4.122590 2.510949 2.175636 2.267299 14 H 4.768511 4.142089 2.502855 2.177906 2.877942 15 C 3.500851 3.500580 4.651081 4.867897 5.935854 16 C 4.270773 3.865107 3.642555 3.728327 4.828373 17 C 3.865284 4.270607 4.474495 3.438703 4.501440 18 H 2.737774 2.737498 4.414696 4.808268 5.803876 19 H 5.012505 4.244158 3.351966 3.875124 4.908428 20 H 4.244302 5.012385 5.078544 3.246907 4.185453 21 H 4.442505 4.442220 5.604315 5.914851 6.987631 22 O 3.359331 4.123877 5.064637 4.209422 5.234632 23 O 4.124095 3.359091 3.733118 4.617371 5.717756 11 12 13 14 15 11 H 0.000000 12 C 2.177912 0.000000 13 H 2.878184 1.111162 0.000000 14 H 2.275955 1.109606 1.767194 0.000000 15 C 4.880366 4.867994 5.935898 4.880846 0.000000 16 C 3.490374 3.438825 4.501659 3.020662 2.289014 17 C 3.020149 3.728535 4.828617 3.491004 2.289014 18 H 5.053832 4.808328 5.803814 5.054242 1.098067 19 H 3.621751 3.246974 4.185713 2.553475 3.259339 20 H 2.553089 3.875398 4.908755 3.622424 3.259338 21 H 5.837823 5.914950 6.987693 5.838311 1.096950 22 O 4.002407 4.617547 5.717884 4.619028 1.458236 23 O 4.618442 4.209478 5.234720 4.002811 1.458237 16 17 18 19 20 16 C 0.000000 17 C 1.345397 0.000000 18 H 2.979858 2.979859 0.000000 19 H 1.067188 2.245114 3.879080 0.000000 20 H 2.245115 1.067188 3.879083 2.899998 0.000000 21 H 3.008024 3.008023 1.868455 3.915484 3.915478 22 O 2.260625 1.403714 2.083588 3.321234 2.064535 23 O 1.403714 2.260624 2.083589 2.064537 3.321233 21 22 23 21 H 0.000000 22 O 2.082137 0.000000 23 O 2.082136 2.333892 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663758 0.8439668 0.8111743 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7860481547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.553161104848E-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530037 -0.000000759 0.000268553 2 6 -0.000539109 0.000000571 0.000277165 3 6 -0.000538828 -0.000000524 0.000276962 4 6 -0.000529796 0.000000814 0.000268406 5 1 -0.000048407 0.000000242 0.000025404 6 1 -0.000049167 0.000000347 0.000025928 7 1 -0.000049100 -0.000000340 0.000025885 8 1 -0.000048353 -0.000000232 0.000025368 9 6 -0.000427277 -0.000000482 0.000193543 10 1 -0.000034962 -0.000000335 0.000005580 11 1 -0.000025981 0.000000959 0.000020737 12 6 -0.000427870 0.000000521 0.000193983 13 1 -0.000035057 0.000000281 0.000005751 14 1 -0.000026156 -0.000000877 0.000020718 15 6 0.000274910 -0.000000008 -0.000048970 16 6 0.000729367 -0.000000038 -0.000413633 17 6 0.000729466 -0.000000070 -0.000413673 18 1 -0.000005486 -0.000000005 -0.000031062 19 1 0.000072790 -0.000001139 -0.000042728 20 1 0.000072810 0.000001130 -0.000042734 21 1 0.000011771 0.000000005 0.000031696 22 8 0.000712341 0.000007717 -0.000336473 23 8 0.000712132 -0.000007776 -0.000336407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729466 RMS 0.000259309 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 = 0.005609991 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.02422 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472094 -1.420989 0.586937 2 6 0 -0.792724 -0.731004 1.515000 3 6 0 -0.792601 0.730928 1.514993 4 6 0 -1.471940 1.421018 0.586985 5 1 0 -1.471113 -2.509558 0.566534 6 1 0 -0.212698 -1.226057 2.290685 7 1 0 -0.212419 1.225893 2.290616 8 1 0 -1.470781 2.509586 0.566571 9 6 0 -2.287935 -0.771476 -0.491062 10 1 0 -3.334527 -1.133782 -0.401681 11 1 0 -1.931150 -1.137617 -1.475934 12 6 0 -2.288043 0.771628 -0.490890 13 1 0 -3.334655 1.133774 -0.401048 14 1 0 -1.931667 1.138032 -1.475809 15 6 0 2.455396 -0.000026 0.355704 16 6 0 1.067705 0.672683 -1.335818 17 6 0 1.067719 -0.672719 -1.335835 18 1 0 2.074108 -0.000041 1.385502 19 1 0 0.591562 1.449928 -1.890878 20 1 0 0.591603 -1.449961 -1.890922 21 1 0 3.545512 -0.000015 0.233762 22 8 0 1.917055 -1.166954 -0.333493 23 8 0 1.917036 1.166910 -0.333467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.440029 1.461932 0.000000 4 C 2.842007 2.440029 1.341239 0.000000 5 H 1.088760 2.126747 3.443937 3.930629 0.000000 6 H 2.127635 1.087747 2.183524 3.390470 2.490718 7 H 3.390470 2.183525 1.087747 2.127634 4.302367 8 H 3.930628 3.443937 2.126748 1.088760 5.019144 9 C 1.499849 2.502315 2.918475 2.575861 2.192404 10 H 2.128030 3.208841 3.689467 3.312656 2.510480 11 H 2.132246 3.225994 3.705860 3.318603 2.503104 12 C 2.575860 2.918472 2.502313 1.499849 3.542838 13 H 3.312410 3.689180 3.208666 2.128010 4.205100 14 H 3.318843 3.706134 3.226159 2.132264 4.205733 15 C 4.183035 3.525419 3.525299 4.182921 4.664727 16 C 3.811959 3.682214 3.404593 3.272152 4.493462 17 C 3.272249 3.404689 3.682152 3.811935 3.665877 18 H 3.902864 2.961385 2.961268 3.902755 4.420065 19 H 4.317454 4.274660 3.746042 3.224699 5.096178 20 H 3.224821 3.746140 4.274641 4.317494 3.378851 21 H 5.226879 4.582162 4.582036 5.226751 5.619170 22 O 3.521086 3.309060 3.789603 4.362358 3.753973 23 O 4.362404 3.789684 3.308931 3.520933 5.079958 6 7 8 9 10 6 H 0.000000 7 H 2.451951 0.000000 8 H 4.302368 2.490718 0.000000 9 C 3.500195 4.004371 3.542837 0.000000 10 H 4.123489 4.750167 4.205376 1.111130 0.000000 11 H 4.141052 4.767297 4.205456 1.109652 1.767343 12 C 4.004368 3.500193 2.192405 1.543104 2.175701 13 H 4.749825 4.123336 2.510612 2.175707 2.267555 14 H 4.767625 4.141195 2.502977 2.177814 2.878004 15 C 3.516537 3.516248 4.664492 4.879686 5.948298 16 C 4.289076 3.885329 3.665680 3.749604 4.849287 17 C 3.885524 4.288897 4.493351 3.461764 4.523826 18 H 2.748082 2.747790 4.419854 4.810824 5.807988 19 H 5.029235 4.263974 3.378638 3.896874 4.930258 20 H 4.264138 5.029106 5.096147 3.272872 4.210975 21 H 4.456260 4.455956 5.618902 5.928712 7.001725 22 O 3.380184 4.140812 5.079812 4.226484 5.252129 23 O 4.141043 3.379922 3.753686 4.632921 5.733825 11 12 13 14 15 11 H 0.000000 12 C 2.177820 0.000000 13 H 2.878267 1.111133 0.000000 14 H 2.275649 1.109649 1.767344 0.000000 15 C 4.887822 4.879794 5.948350 4.888347 0.000000 16 C 3.505703 3.461899 4.524066 3.038483 2.288989 17 C 3.037923 3.749829 4.849551 3.506384 2.288988 18 H 5.052128 4.810892 5.807927 5.052578 1.098119 19 H 3.637533 3.272948 4.211262 2.576091 3.259352 20 H 2.575667 3.897167 4.930609 3.638258 3.259350 21 H 5.849020 5.928821 7.001797 5.849553 1.096915 22 O 4.014314 4.633112 5.733966 4.629310 1.458261 23 O 4.628673 4.226550 5.252230 4.014760 1.458261 16 17 18 19 20 16 C 0.000000 17 C 1.345402 0.000000 18 H 2.978421 2.978421 0.000000 19 H 1.067199 2.245090 3.877502 0.000000 20 H 2.245091 1.067199 3.877505 2.899889 0.000000 21 H 3.009258 3.009256 1.868565 3.916918 3.916913 22 O 2.260601 1.403684 2.083578 3.321213 2.064583 23 O 1.403685 2.260601 2.083579 2.064584 3.321212 21 22 23 21 H 0.000000 22 O 2.082162 0.000000 23 O 2.082161 2.333864 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632883 0.8363541 0.8047867 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2661042400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.554674631534E-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 6 -0.000466240 -0.000000613 0.000234748 2 6 -0.000478739 0.000000448 0.000245937 3 6 -0.000478405 -0.000000398 0.000245694 4 6 -0.000465947 0.000000668 0.000234572 5 1 -0.000042303 0.000000224 0.000022014 6 1 -0.000043731 0.000000291 0.000022992 7 1 -0.000043652 -0.000000284 0.000022942 8 1 -0.000042237 -0.000000213 0.000021971 9 6 -0.000376332 -0.000000522 0.000169248 10 1 -0.000030667 -0.000000245 0.000005007 11 1 -0.000023306 0.000000830 0.000018216 12 6 -0.000377020 0.000000551 0.000169756 13 1 -0.000030781 0.000000182 0.000005208 14 1 -0.000023510 -0.000000735 0.000018189 15 6 0.000252186 -0.000000011 -0.000052739 16 6 0.000642659 0.000000015 -0.000361289 17 6 0.000642758 -0.000000121 -0.000361331 18 1 -0.000001843 -0.000000005 -0.000027685 19 1 0.000064344 -0.000001119 -0.000037093 20 1 0.000064365 0.000001111 -0.000037100 21 1 0.000010794 0.000000005 0.000025178 22 8 0.000623917 0.000006857 -0.000292256 23 8 0.000623690 -0.000006916 -0.000292179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642758 RMS 0.000228200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005649111 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.28210 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481711 -1.420984 0.591792 2 6 0 -0.802666 -0.730998 1.520068 3 6 0 -0.802535 0.730923 1.520055 4 6 0 -1.481551 1.421014 0.591835 5 1 0 -1.481491 -2.509569 0.571925 6 1 0 -0.223517 -1.225978 2.296450 7 1 0 -0.223215 1.225815 2.296366 8 1 0 -1.481141 2.509599 0.571950 9 6 0 -2.295724 -0.771471 -0.487554 10 1 0 -3.342427 -1.133912 -0.400385 11 1 0 -1.936617 -1.137464 -1.471683 12 6 0 -2.295849 0.771624 -0.487370 13 1 0 -3.342576 1.133882 -0.399695 14 1 0 -1.937195 1.137903 -1.471555 15 6 0 2.460757 -0.000026 0.354567 16 6 0 1.080932 0.672685 -1.343342 17 6 0 1.080948 -0.672723 -1.343361 18 1 0 2.072826 -0.000042 1.381932 19 1 0 0.606968 1.449875 -1.900364 20 1 0 0.607015 -1.449911 -1.900411 21 1 0 3.551588 -0.000013 0.239485 22 8 0 1.926697 -1.166942 -0.338022 23 8 0 1.926675 1.166897 -0.337996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341224 0.000000 3 C 2.440011 1.461921 0.000000 4 C 2.841997 2.440011 1.341224 0.000000 5 H 1.088767 2.126757 3.443940 3.930633 0.000000 6 H 2.127660 1.087744 2.183464 3.390417 2.490801 7 H 3.390417 2.183464 1.087744 2.127660 4.302331 8 H 3.930632 3.443940 2.126757 1.088767 5.019168 9 C 1.499824 2.502281 2.918440 2.575839 2.192363 10 H 2.128165 3.209496 3.690088 3.312854 2.510159 11 H 2.131960 3.225157 3.705066 3.318283 2.503227 12 C 2.575838 2.918437 2.502278 1.499823 3.542812 13 H 3.312583 3.689772 3.209303 2.128142 4.205047 14 H 3.318549 3.705369 3.225340 2.131981 4.205655 15 C 4.197434 3.541559 3.541430 4.197314 4.678288 16 C 3.833449 3.703699 3.427811 3.297154 4.512317 17 C 3.297261 3.427918 3.703631 3.833421 3.688959 18 H 3.908725 2.970156 2.970032 3.908612 4.425721 19 H 4.337656 4.294489 3.768668 3.251738 5.113813 20 H 3.251874 3.768781 4.294468 4.337696 3.405463 21 H 5.241887 4.597147 4.597012 5.241751 5.633851 22 O 3.542081 3.330461 3.808288 4.379304 3.774441 23 O 4.379352 3.808373 3.330318 3.541916 5.095092 6 7 8 9 10 6 H 0.000000 7 H 2.451793 0.000000 8 H 4.302331 2.490801 0.000000 9 C 3.500185 4.004329 3.542811 0.000000 10 H 4.124196 4.750816 4.205352 1.111102 0.000000 11 H 4.140214 4.766448 4.205349 1.109693 1.767482 12 C 4.004326 3.500183 2.192364 1.543095 2.175766 13 H 4.750439 4.124028 2.510305 2.175773 2.267794 14 H 4.766811 4.140372 2.503087 2.177730 2.878059 15 C 3.532590 3.532276 4.678037 4.891667 5.960922 16 C 4.307505 3.905666 3.688741 3.770910 4.870222 17 C 3.905885 4.307308 4.512193 3.484834 4.546223 18 H 2.759067 2.758753 4.425500 4.813970 5.812682 19 H 5.046102 4.283918 3.405224 3.918678 4.952132 20 H 4.284106 5.045961 5.113774 3.298839 4.236510 21 H 4.470516 4.470185 5.633564 5.942625 7.015882 22 O 3.401081 4.157813 5.094935 4.243536 5.269596 23 O 4.158062 3.400788 3.774130 4.648472 5.749874 11 12 13 14 15 11 H 0.000000 12 C 2.177737 0.000000 13 H 2.878349 1.111105 0.000000 14 H 2.275367 1.109691 1.767482 0.000000 15 C 4.895494 4.891789 5.960984 4.896079 0.000000 16 C 3.521181 3.484985 4.546492 3.056461 2.288964 17 C 3.055839 3.771156 4.870512 3.521930 2.288964 18 H 5.050988 4.814050 5.812620 5.051493 1.098166 19 H 3.653481 3.298928 4.236834 2.598841 3.259365 20 H 2.598364 3.918995 4.952515 3.654272 3.259364 21 H 5.860229 5.942749 7.015965 5.860824 1.096885 22 O 4.026320 4.648682 5.750029 4.639706 1.458285 23 O 4.639004 4.243614 5.269716 4.026822 1.458285 16 17 18 19 20 16 C 0.000000 17 C 1.345409 0.000000 18 H 2.977170 2.977170 0.000000 19 H 1.067211 2.245069 3.876141 0.000000 20 H 2.245070 1.067211 3.876145 2.899787 0.000000 21 H 3.010317 3.010316 1.868669 3.918152 3.918146 22 O 2.260579 1.403656 2.083567 3.321194 2.064629 23 O 1.403656 2.260579 2.083569 2.064630 3.321194 21 22 23 21 H 0.000000 22 O 2.082188 0.000000 23 O 2.082188 2.333839 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602793 0.8288129 0.7984247 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7488027038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.556004049746E-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 6 -0.000408249 -0.000000496 0.000204309 2 6 -0.000422537 0.000000339 0.000216793 3 6 -0.000422135 -0.000000287 0.000216501 4 6 -0.000407895 0.000000553 0.000204092 5 1 -0.000036811 0.000000208 0.000019002 6 1 -0.000038634 0.000000244 0.000020226 7 1 -0.000038541 -0.000000235 0.000020168 8 1 -0.000036732 -0.000000195 0.000018949 9 6 -0.000330144 -0.000000547 0.000147566 10 1 -0.000026782 -0.000000170 0.000004493 11 1 -0.000020838 0.000000722 0.000015956 12 6 -0.000330950 0.000000566 0.000148165 13 1 -0.000026918 0.000000096 0.000004730 14 1 -0.000021077 -0.000000610 0.000015921 15 6 0.000228736 -0.000000010 -0.000053622 16 6 0.000563922 0.000000038 -0.000314342 17 6 0.000564029 -0.000000145 -0.000314389 18 1 0.000000771 -0.000000006 -0.000024600 19 1 0.000056686 -0.000001105 -0.000032036 20 1 0.000056708 0.000001098 -0.000032044 21 1 0.000009684 0.000000005 0.000019952 22 8 0.000543972 0.000006128 -0.000252942 23 8 0.000543733 -0.000006189 -0.000252850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564029 RMS 0.000199909 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 = 0.005746551 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.53998 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491320 -1.420978 0.596614 2 6 0 -0.812670 -0.730992 1.525160 3 6 0 -0.812528 0.730919 1.525139 4 6 0 -1.491150 1.421009 0.596651 5 1 0 -1.491801 -2.509578 0.577241 6 1 0 -0.234408 -1.225900 2.302244 7 1 0 -0.234077 1.225739 2.302138 8 1 0 -1.491426 2.509609 0.577247 9 6 0 -2.303527 -0.771466 -0.484059 10 1 0 -3.350334 -1.134037 -0.399051 11 1 0 -1.942166 -1.137318 -1.467460 12 6 0 -2.303674 0.771621 -0.483859 13 1 0 -3.350513 1.133978 -0.398284 14 1 0 -1.942828 1.137789 -1.467327 15 6 0 2.466296 -0.000026 0.353278 16 6 0 1.094169 0.672687 -1.350827 17 6 0 1.094189 -0.672728 -1.350847 18 1 0 2.072112 -0.000044 1.378306 19 1 0 0.622400 1.449826 -1.909804 20 1 0 0.622453 -1.449866 -1.909854 21 1 0 3.557765 -0.000012 0.244675 22 8 0 1.936299 -1.166932 -0.342490 23 8 0 1.936273 1.166885 -0.342462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.439995 1.461910 0.000000 4 C 2.841987 2.439995 1.341210 0.000000 5 H 1.088773 2.126768 3.443943 3.930635 0.000000 6 H 2.127687 1.087741 2.183405 3.390366 2.490884 7 H 3.390366 2.183405 1.087741 2.127687 4.302294 8 H 3.930635 3.443943 2.126768 1.088773 5.019187 9 C 1.499801 2.502250 2.918410 2.575818 2.192326 10 H 2.128291 3.210105 3.690668 3.313042 2.509862 11 H 2.131697 3.224382 3.704327 3.317983 2.503344 12 C 2.575817 2.918407 2.502248 1.499800 3.542787 13 H 3.312737 3.690312 3.209888 2.128265 4.204993 14 H 3.318283 3.704670 3.224589 2.131720 4.205589 15 C 4.212011 3.557982 3.557840 4.211882 4.691966 16 C 3.854960 3.725272 3.451097 3.322128 4.531170 17 C 3.322248 3.451220 3.725196 3.854926 3.711992 18 H 3.915116 2.979566 2.979432 3.914999 4.431810 19 H 4.357919 4.314437 3.791395 3.278755 5.131483 20 H 3.278910 3.791527 4.314414 4.357959 3.432012 21 H 5.257021 4.612448 4.612300 5.256875 5.648597 22 O 3.563008 3.351864 3.827000 4.396230 3.794796 23 O 4.396281 3.827092 3.351702 3.562827 5.110179 6 7 8 9 10 6 H 0.000000 7 H 2.451639 0.000000 8 H 4.302294 2.490883 0.000000 9 C 3.500179 4.004291 3.542786 0.000000 10 H 4.124855 4.751424 4.205337 1.111076 0.000000 11 H 4.139439 4.765656 4.205243 1.109733 1.767610 12 C 4.004288 3.500176 2.192327 1.543087 2.175827 13 H 4.750999 4.124666 2.510025 2.175834 2.268016 14 H 4.766067 4.139618 2.503186 2.177654 2.878104 15 C 3.548948 3.548601 4.691694 4.903822 5.973706 16 C 4.326047 3.926100 3.711745 3.792256 4.891190 17 C 3.926352 4.325825 4.531028 3.507926 4.568644 18 H 2.770635 2.770292 4.431575 4.817646 5.817891 19 H 5.063099 4.303977 3.431737 3.940550 4.974067 20 H 4.304200 5.062942 5.131432 3.324828 4.262079 21 H 4.485195 4.484829 5.648285 5.956588 7.030095 22 O 3.421997 4.174861 5.110007 4.260583 5.287039 23 O 4.175134 3.421665 3.794455 4.664028 5.765905 11 12 13 14 15 11 H 0.000000 12 C 2.177661 0.000000 13 H 2.878431 1.111080 0.000000 14 H 2.275107 1.109730 1.767611 0.000000 15 C 4.903373 4.903963 5.973783 4.904039 0.000000 16 C 3.536815 3.508100 4.568953 3.074613 2.288941 17 C 3.073905 3.792530 4.891517 3.537656 2.288941 18 H 5.050367 4.817741 5.817830 5.050944 1.098209 19 H 3.669602 3.324935 4.262451 2.621745 3.259381 20 H 2.621197 3.940900 4.974491 3.670484 3.259380 21 H 5.871467 5.956732 7.030195 5.872144 1.096859 22 O 4.038432 4.664263 5.766081 4.650229 1.458307 23 O 4.649437 4.260678 5.287183 4.039009 1.458308 16 17 18 19 20 16 C 0.000000 17 C 1.345415 0.000000 18 H 2.976089 2.976090 0.000000 19 H 1.067224 2.245051 3.874978 0.000000 20 H 2.245052 1.067223 3.874982 2.899692 0.000000 21 H 3.011222 3.011220 1.868766 3.919207 3.919200 22 O 2.260559 1.403628 2.083558 3.321179 2.064672 23 O 1.403628 2.260558 2.083559 2.064674 3.321178 21 22 23 21 H 0.000000 22 O 2.082215 0.000000 23 O 2.082214 2.333817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573474 0.8213456 0.7920918 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2343430027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.557166191121E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000355580 -0.000000400 0.000176906 2 6 -0.000370443 0.000000242 0.000189718 3 6 -0.000369961 -0.000000187 0.000189364 4 6 -0.000355144 0.000000459 0.000176641 5 1 -0.000031886 0.000000193 0.000016332 6 1 -0.000033897 0.000000197 0.000017659 7 1 -0.000033784 -0.000000186 0.000017589 8 1 -0.000031791 -0.000000178 0.000016268 9 6 -0.000288381 -0.000000559 0.000128242 10 1 -0.000023273 -0.000000114 0.000004048 11 1 -0.000018577 0.000000636 0.000013926 12 6 -0.000289342 0.000000565 0.000128958 13 1 -0.000023442 0.000000027 0.000004331 14 1 -0.000018860 -0.000000502 0.000013879 15 6 0.000205055 -0.000000012 -0.000052282 16 6 0.000492630 0.000000068 -0.000272248 17 6 0.000492744 -0.000000176 -0.000272302 18 1 0.000002552 -0.000000008 -0.000021831 19 1 0.000049755 -0.000001098 -0.000027509 20 1 0.000049781 0.000001092 -0.000027518 21 1 0.000008443 0.000000006 0.000015806 22 8 0.000471830 0.000005537 -0.000218040 23 8 0.000471572 -0.000005602 -0.000217936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492744 RMS 0.000174230 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 = 0.005929401 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.79786 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500917 -1.420972 0.601405 2 6 0 -0.822720 -0.730986 1.530264 3 6 0 -0.822563 0.730915 1.530232 4 6 0 -1.500734 1.421005 0.601431 5 1 0 -1.502046 -2.509585 0.582485 6 1 0 -0.245349 -1.225824 2.308050 7 1 0 -0.244977 1.225665 2.307915 8 1 0 -1.501635 2.509618 0.582464 9 6 0 -2.311352 -0.771462 -0.480571 10 1 0 -3.358257 -1.134160 -0.397667 11 1 0 -1.947809 -1.137176 -1.463262 12 6 0 -2.311530 0.771619 -0.480348 13 1 0 -3.358477 1.134061 -0.396792 14 1 0 -1.948586 1.137691 -1.463122 15 6 0 2.471982 -0.000026 0.351864 16 6 0 1.107425 0.672689 -1.358280 17 6 0 1.107448 -0.672733 -1.358302 18 1 0 2.071884 -0.000047 1.374638 19 1 0 0.637868 1.449780 -1.919208 20 1 0 0.637931 -1.449824 -1.919263 21 1 0 3.564025 -0.000009 0.249413 22 8 0 1.945861 -1.166923 -0.346900 23 8 0 1.945829 1.166875 -0.346869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.439979 1.461901 0.000000 4 C 2.841977 2.439979 1.341198 0.000000 5 H 1.088778 2.126778 3.443946 3.930636 0.000000 6 H 2.127715 1.087738 2.183347 3.390316 2.490965 7 H 3.390316 2.183348 1.087738 2.127714 4.302258 8 H 3.930635 3.443946 2.126778 1.088778 5.019203 9 C 1.499780 2.502223 2.918382 2.575799 2.192290 10 H 2.128407 3.210672 3.691212 3.313225 2.509584 11 H 2.131455 3.223665 3.703640 3.317699 2.503456 12 C 2.575798 2.918379 2.502221 1.499779 3.542764 13 H 3.312871 3.690800 3.210421 2.128378 4.204934 14 H 3.318047 3.704037 3.223905 2.131483 4.205536 15 C 4.226735 3.574632 3.574473 4.226594 4.705738 16 C 3.876498 3.746926 3.474442 3.347080 4.550031 17 C 3.347220 3.474587 3.746838 3.876456 3.734988 18 H 3.921967 2.989519 2.989371 3.921841 4.438273 19 H 4.378254 4.334503 3.814218 3.305763 5.149201 20 H 3.305945 3.814376 4.334475 4.378293 3.458516 21 H 5.272255 4.628006 4.627840 5.272095 5.663390 22 O 3.583867 3.373252 3.845723 4.413131 3.815044 23 O 4.413188 3.845825 3.373064 3.583665 5.125222 6 7 8 9 10 6 H 0.000000 7 H 2.451489 0.000000 8 H 4.302258 2.490964 0.000000 9 C 3.500175 4.004256 3.542763 0.000000 10 H 4.125470 4.751995 4.205333 1.111051 0.000000 11 H 4.138722 4.764916 4.205136 1.109770 1.767729 12 C 4.004253 3.500172 2.192291 1.543080 2.175883 13 H 4.751504 4.125252 2.509773 2.175892 2.268221 14 H 4.765392 4.138930 2.503272 2.177584 2.878138 15 C 3.565549 3.565154 4.705435 4.916131 5.986631 16 C 4.344690 3.946614 3.734701 3.813657 4.912210 17 C 3.946911 4.344434 4.549862 3.531055 4.591106 18 H 2.782689 2.782305 4.438016 4.821788 5.823548 19 H 5.080221 4.324142 3.458192 3.962510 4.996084 20 H 4.324412 5.080039 5.149132 3.350862 4.287705 21 H 4.500216 4.499801 5.663043 5.970600 7.044360 22 O 3.442911 4.191932 5.125027 4.277630 5.304462 23 O 4.192239 3.442523 3.814659 4.679595 5.781926 11 12 13 14 15 11 H 0.000000 12 C 2.177593 0.000000 13 H 2.878517 1.111055 0.000000 14 H 2.274868 1.109767 1.767729 0.000000 15 C 4.911451 4.916299 5.986726 4.912230 0.000000 16 C 3.552618 3.531261 4.591471 3.092964 2.288920 17 C 3.092139 3.813970 4.912585 3.553586 2.288920 18 H 5.050215 4.821904 5.823485 5.050892 1.098247 19 H 3.685913 3.350995 4.288146 2.644836 3.259399 20 H 2.644189 3.962903 4.996564 3.686919 3.259398 21 H 5.882747 5.970771 7.044482 5.883538 1.096838 22 O 4.050656 4.679864 5.782129 4.660893 1.458329 23 O 4.659979 4.277750 5.304642 4.051338 1.458329 16 17 18 19 20 16 C 0.000000 17 C 1.345422 0.000000 18 H 2.975163 2.975164 0.000000 19 H 1.067237 2.245036 3.873993 0.000000 20 H 2.245036 1.067237 3.873998 2.899605 0.000000 21 H 3.011989 3.011988 1.868855 3.920102 3.920095 22 O 2.260539 1.403600 2.083549 3.321165 2.064712 23 O 1.403600 2.260539 2.083551 2.064714 3.321164 21 22 23 21 H 0.000000 22 O 2.082242 0.000000 23 O 2.082242 2.333798 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544911 0.8139541 0.7857915 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7229090365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.558176649135E-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307852 -0.000000323 0.000152277 2 6 -0.000322389 0.000000161 0.000164712 3 6 -0.000321795 -0.000000100 0.000164278 4 6 -0.000307315 0.000000387 0.000151950 5 1 -0.000027466 0.000000178 0.000013962 6 1 -0.000029509 0.000000155 0.000015279 7 1 -0.000029369 -0.000000141 0.000015194 8 1 -0.000027348 -0.000000159 0.000013882 9 6 -0.000250707 -0.000000555 0.000111044 10 1 -0.000020118 -0.000000075 0.000003658 11 1 -0.000016507 0.000000567 0.000012101 12 6 -0.000251872 0.000000543 0.000111911 13 1 -0.000020331 -0.000000030 0.000004004 14 1 -0.000016851 -0.000000402 0.000012035 15 6 0.000181581 -0.000000016 -0.000049319 16 6 0.000428240 0.000000088 -0.000234590 17 6 0.000428368 -0.000000200 -0.000234660 18 1 0.000003673 -0.000000009 -0.000019371 19 1 0.000043508 -0.000001098 -0.000023461 20 1 0.000043537 0.000001094 -0.000023470 21 1 0.000007103 0.000000006 0.000012543 22 8 0.000406855 0.000005073 -0.000187040 23 8 0.000406565 -0.000005142 -0.000186917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428368 RMS 0.000150973 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 = 0.006221551 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05574 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510502 -1.420966 0.606163 2 6 0 -0.832799 -0.730980 1.535369 3 6 0 -0.832619 0.730911 1.535320 4 6 0 -1.510300 1.421001 0.606175 5 1 0 -1.512228 -2.509591 0.587659 6 1 0 -0.256316 -1.225750 2.313852 7 1 0 -0.255885 1.225593 2.313672 8 1 0 -1.511765 2.509625 0.587601 9 6 0 -2.319206 -0.771458 -0.477082 10 1 0 -3.366202 -1.134285 -0.396219 11 1 0 -1.953558 -1.137035 -1.459083 12 6 0 -2.319428 0.771617 -0.476827 13 1 0 -3.366479 1.134126 -0.395189 14 1 0 -1.954501 1.137613 -1.458934 15 6 0 2.477784 -0.000027 0.350351 16 6 0 1.120709 0.672691 -1.365711 17 6 0 1.120737 -0.672738 -1.365735 18 1 0 2.072058 -0.000050 1.370942 19 1 0 0.653390 1.449738 -1.928592 20 1 0 0.653465 -1.449787 -1.928654 21 1 0 3.570344 -0.000006 0.253778 22 8 0 1.955382 -1.166916 -0.351254 23 8 0 1.955342 1.166866 -0.351219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.439965 1.461892 0.000000 4 C 2.841967 2.439965 1.341187 0.000000 5 H 1.088783 2.126789 3.443949 3.930636 0.000000 6 H 2.127743 1.087734 2.183292 3.390269 2.491044 7 H 3.390269 2.183293 1.087734 2.127742 4.302222 8 H 3.930635 3.443949 2.126789 1.088783 5.019215 9 C 1.499761 2.502200 2.918358 2.575782 2.192258 10 H 2.128516 3.211202 3.691726 3.313405 2.509323 11 H 2.131234 3.222999 3.702995 3.317426 2.503564 12 C 2.575781 2.918355 2.502197 1.499761 3.542742 13 H 3.312982 3.691234 3.210902 2.128481 4.204867 14 H 3.317843 3.703472 3.223287 2.131267 4.205501 15 C 4.241572 3.591451 3.591266 4.241412 4.719578 16 C 3.898071 3.768654 3.497837 3.372019 4.568909 17 C 3.372187 3.498014 3.768548 3.898016 3.757962 18 H 3.929201 2.999914 2.999746 3.929063 4.445045 19 H 4.398676 4.354689 3.837137 3.332780 5.166982 20 H 3.332999 3.837332 4.354653 4.398711 3.485002 21 H 5.287561 4.643756 4.643563 5.287380 5.678207 22 O 3.604655 3.394604 3.864436 4.430004 3.835186 23 O 4.430071 3.864553 3.394380 3.604423 5.140220 6 7 8 9 10 6 H 0.000000 7 H 2.451343 0.000000 8 H 4.302223 2.491043 0.000000 9 C 3.500173 4.004225 3.542741 0.000000 10 H 4.126044 4.752537 4.205343 1.111028 0.000000 11 H 4.138059 4.764219 4.205023 1.109806 1.767837 12 C 4.004222 3.500170 2.192259 1.543074 2.175935 13 H 4.751951 4.125784 2.509549 2.175945 2.268411 14 H 4.764790 4.138308 2.503345 2.177520 2.878155 15 C 3.582323 3.581860 4.719231 4.928576 5.999673 16 C 4.363423 3.967188 3.757616 3.835133 4.933300 17 C 3.967550 4.363117 4.568701 3.554245 4.613633 18 H 2.795128 2.794684 4.444759 4.826330 5.829581 19 H 5.097463 4.344402 3.484607 3.984585 5.018212 20 H 4.344738 5.097245 5.166885 3.376975 4.313423 21 H 4.515493 4.515007 5.677810 5.984655 7.058665 22 O 3.463792 4.208995 5.139991 4.294685 5.321874 23 O 4.209352 3.463325 3.834738 4.695178 5.797943 11 12 13 14 15 11 H 0.000000 12 C 2.177530 0.000000 13 H 2.878609 1.111033 0.000000 14 H 2.274648 1.109801 1.767837 0.000000 15 C 4.919718 4.928783 5.999795 4.920659 0.000000 16 C 3.568605 3.554497 4.614076 3.111553 2.288901 17 C 3.110559 3.835499 4.933744 3.569754 2.288901 18 H 5.050481 4.826475 5.829516 5.051301 1.098281 19 H 3.702433 3.377146 4.313964 2.668163 3.259419 20 H 2.667374 3.985038 5.018772 3.703614 3.259418 21 H 5.894084 5.984864 7.058819 5.895038 1.096820 22 O 4.063003 4.695495 5.798183 4.671722 1.458350 23 O 4.670634 4.294841 5.322104 4.063835 1.458350 16 17 18 19 20 16 C 0.000000 17 C 1.345429 0.000000 18 H 2.974377 2.974378 0.000000 19 H 1.067251 2.245023 3.873168 0.000000 20 H 2.245024 1.067251 3.873174 2.899525 0.000000 21 H 3.012636 3.012635 1.868935 3.920857 3.920849 22 O 2.260521 1.403572 2.083542 3.321153 2.064750 23 O 1.403572 2.260520 2.083544 2.064752 3.321153 21 22 23 21 H 0.000000 22 O 2.082270 0.000000 23 O 2.082269 2.333782 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7517096 0.8066404 0.7795267 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2146731210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.559049884660E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264745 -0.000000262 0.000130208 2 6 -0.000278259 0.000000098 0.000141737 3 6 -0.000277513 -0.000000030 0.000141188 4 6 -0.000264057 0.000000332 0.000129795 5 1 -0.000023507 0.000000163 0.000011862 6 1 -0.000025464 0.000000118 0.000013088 7 1 -0.000025286 -0.000000100 0.000012984 8 1 -0.000023360 -0.000000140 0.000011762 9 6 -0.000216779 -0.000000542 0.000095738 10 1 -0.000017286 -0.000000051 0.000003309 11 1 -0.000014609 0.000000515 0.000010463 12 6 -0.000218237 0.000000506 0.000096823 13 1 -0.000017564 -0.000000079 0.000003741 14 1 -0.000015036 -0.000000307 0.000010368 15 6 0.000158691 -0.000000021 -0.000045239 16 6 0.000370270 0.000000102 -0.000200976 17 6 0.000370425 -0.000000222 -0.000201065 18 1 0.000004287 -0.000000011 -0.000017210 19 1 0.000037901 -0.000001110 -0.000019848 20 1 0.000037933 0.000001107 -0.000019858 21 1 0.000005693 0.000000007 0.000009995 22 8 0.000348416 0.000004723 -0.000159508 23 8 0.000348085 -0.000004798 -0.000159357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370425 RMS 0.000129964 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 = 0.006657130 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31362 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520071 -1.420959 0.610889 2 6 0 -0.842888 -0.730975 1.540460 3 6 0 -0.842675 0.730909 1.540387 4 6 0 -1.519841 1.420997 0.610879 5 1 0 -1.522351 -2.509594 0.592768 6 1 0 -0.267280 -1.225678 2.319628 7 1 0 -0.266761 1.225525 2.319384 8 1 0 -1.521812 2.509631 0.592652 9 6 0 -2.327099 -0.771454 -0.473585 10 1 0 -3.374175 -1.134416 -0.394697 11 1 0 -1.959424 -1.136888 -1.454919 12 6 0 -2.327386 0.771615 -0.473281 13 1 0 -3.374538 1.134169 -0.393437 14 1 0 -1.960612 1.137558 -1.454757 15 6 0 2.483665 -0.000028 0.348769 16 6 0 1.134035 0.672692 -1.373133 17 6 0 1.134069 -0.672744 -1.373160 18 1 0 2.072545 -0.000055 1.367231 19 1 0 0.668989 1.449699 -1.937977 20 1 0 0.669082 -1.449754 -1.938048 21 1 0 3.576697 -0.000001 0.257854 22 8 0 1.964860 -1.166910 -0.355552 23 8 0 1.964810 1.166858 -0.355512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341178 0.000000 3 C 2.439953 1.461884 0.000000 4 C 2.841957 2.439953 1.341179 0.000000 5 H 1.088788 2.126800 3.443952 3.930634 0.000000 6 H 2.127771 1.087731 2.183238 3.390225 2.491122 7 H 3.390224 2.183239 1.087731 2.127770 4.302188 8 H 3.930633 3.443951 2.126800 1.088788 5.019225 9 C 1.499744 2.502179 2.918337 2.575766 2.192227 10 H 2.128617 3.211699 3.692219 3.313590 2.509074 11 H 2.131030 3.222377 3.702384 3.317157 2.503673 12 C 2.575765 2.918333 2.502176 1.499743 3.542722 13 H 3.313065 3.691609 3.211327 2.128573 4.204784 14 H 3.317676 3.702978 3.222736 2.131072 4.205490 15 C 4.256485 3.608375 3.608152 4.256298 4.733458 16 C 3.919693 3.790452 3.521273 3.396957 4.587820 17 C 3.397166 3.521496 3.790318 3.919617 3.780933 18 H 3.936739 3.010648 3.010448 3.936584 4.452062 19 H 4.419205 4.375001 3.860155 3.359831 5.184847 20 H 3.360104 3.860403 4.374952 4.419233 3.511505 21 H 5.302905 4.659627 4.659395 5.302693 5.693023 22 O 3.625369 3.415897 3.883112 4.446841 3.855224 23 O 4.446923 3.883252 3.415619 3.625092 5.155175 6 7 8 9 10 6 H 0.000000 7 H 2.451203 0.000000 8 H 4.302189 2.491120 0.000000 9 C 3.500173 4.004196 3.542720 0.000000 10 H 4.126582 4.753059 4.205376 1.111006 0.000000 11 H 4.137444 4.763556 4.204896 1.109840 1.767937 12 C 4.004193 3.500170 2.192228 1.543069 2.175982 13 H 4.752331 4.126260 2.509355 2.175995 2.268586 14 H 4.764267 4.137753 2.503401 2.177461 2.878151 15 C 3.599196 3.598632 4.733045 4.941135 6.012809 16 C 4.382234 3.987798 3.780499 3.856707 4.954486 17 C 3.988258 4.381852 4.587552 3.577521 4.636248 18 H 2.807845 2.807311 4.451730 4.831203 5.835917 19 H 5.114825 4.364745 3.511004 4.006807 5.040490 20 H 4.365179 5.114552 5.184707 3.403210 4.339274 21 H 4.530933 4.530341 5.692551 5.998745 7.073001 22 O 3.484608 4.226010 5.154894 4.311755 5.339278 23 O 4.226444 3.484024 3.854684 4.710783 5.813963 11 12 13 14 15 11 H 0.000000 12 C 2.177474 0.000000 13 H 2.878714 1.111012 0.000000 14 H 2.274446 1.109834 1.767936 0.000000 15 C 4.928162 4.941398 6.012971 4.929341 0.000000 16 C 3.584794 3.577842 4.636809 3.130432 2.288886 17 C 3.129187 3.857153 4.955031 3.586210 2.288885 18 H 5.051108 4.831393 5.835849 5.052142 1.098311 19 H 3.719183 3.403439 4.339962 2.691790 3.259442 20 H 2.690788 4.007348 5.041165 3.720624 3.259440 21 H 5.905483 5.999012 7.073202 5.906680 1.096806 22 O 4.075477 4.711170 5.814257 4.682751 1.458370 23 O 4.681405 4.311965 5.339583 4.076535 1.458370 16 17 18 19 20 16 C 0.000000 17 C 1.345436 0.000000 18 H 2.973716 2.973717 0.000000 19 H 1.067266 2.245012 3.872487 0.000000 20 H 2.245013 1.067265 3.872493 2.899452 0.000000 21 H 3.013176 3.013175 1.869008 3.921488 3.921478 22 O 2.260504 1.403546 2.083538 3.321143 2.064785 23 O 1.403545 2.260503 2.083540 2.064787 3.321143 21 22 23 21 H 0.000000 22 O 2.082297 0.000000 23 O 2.082296 2.333768 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7490017 0.7994061 0.7733004 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7098065957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.559799319308E-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225953 -0.000000217 0.000110506 2 6 -0.000237927 0.000000054 0.000120746 3 6 -0.000236957 0.000000027 0.000120031 4 6 -0.000225050 0.000000298 0.000109971 5 1 -0.000019981 0.000000149 0.000010013 6 1 -0.000021755 0.000000086 0.000011087 7 1 -0.000021521 -0.000000062 0.000010955 8 1 -0.000019787 -0.000000118 0.000009882 9 6 -0.000186266 -0.000000520 0.000082110 10 1 -0.000014746 -0.000000044 0.000002983 11 1 -0.000012859 0.000000481 0.000008993 12 6 -0.000188152 0.000000450 0.000083513 13 1 -0.000015120 -0.000000122 0.000003543 14 1 -0.000013409 -0.000000209 0.000008858 15 6 0.000136664 -0.000000026 -0.000040440 16 6 0.000318274 0.000000110 -0.000171044 17 6 0.000318457 -0.000000242 -0.000171152 18 1 0.000004521 -0.000000014 -0.000015334 19 1 0.000032891 -0.000001134 -0.000016624 20 1 0.000032930 0.000001135 -0.000016636 21 1 0.000004237 0.000000008 0.000008020 22 8 0.000295949 0.000004477 -0.000135085 23 8 0.000295560 -0.000004566 -0.000134895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318457 RMS 0.000111040 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 = 0.007283181 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57150 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529626 -1.420952 0.615583 2 6 0 -0.852966 -0.730969 1.545524 3 6 0 -0.852701 0.730908 1.545412 4 6 0 -1.529350 1.420994 0.615538 5 1 0 -1.532424 -2.509596 0.597819 6 1 0 -0.278214 -1.225609 2.325359 7 1 0 -0.277557 1.225461 2.325013 8 1 0 -1.531765 2.509636 0.597613 9 6 0 -2.335039 -0.771450 -0.470071 10 1 0 -3.382183 -1.134565 -0.393095 11 1 0 -1.965410 -1.136724 -1.450767 12 6 0 -2.335429 0.771614 -0.469692 13 1 0 -3.382679 1.134181 -0.391477 14 1 0 -1.966982 1.137536 -1.450582 15 6 0 2.489586 -0.000029 0.347149 16 6 0 1.147419 0.672692 -1.380559 17 6 0 1.147462 -0.672751 -1.380592 18 1 0 2.073250 -0.000063 1.363519 19 1 0 0.684696 1.449662 -1.947387 20 1 0 0.684814 -1.449725 -1.947473 21 1 0 3.583049 0.000005 0.261731 22 8 0 1.974291 -1.166906 -0.359792 23 8 0 1.974226 1.166850 -0.359744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.439941 1.461876 0.000000 4 C 2.841947 2.439941 1.341171 0.000000 5 H 1.088792 2.126811 3.443955 3.930632 0.000000 6 H 2.127799 1.087727 2.183188 3.390182 2.491197 7 H 3.390182 2.183189 1.087727 2.127798 4.302156 8 H 3.930630 3.443955 2.126811 1.088792 5.019233 9 C 1.499729 2.502160 2.918317 2.575751 2.192198 10 H 2.128712 3.212176 3.692706 3.313792 2.508830 11 H 2.130843 3.221790 3.701791 3.316879 2.503789 12 C 2.575750 2.918313 2.502156 1.499728 3.542702 13 H 3.313107 3.691911 3.211691 2.128655 4.204672 14 H 3.317557 3.702566 3.222259 2.130898 4.205516 15 C 4.271434 3.625331 3.625049 4.271204 4.747349 16 C 3.941383 3.812317 3.544738 3.421907 4.606788 17 C 3.422180 3.545032 3.812139 3.941272 3.803932 18 H 3.944497 3.021603 3.021356 3.944313 4.459253 19 H 4.439872 4.395450 3.883277 3.386947 5.202828 20 H 3.387303 3.883607 4.395379 4.439885 3.538075 21 H 5.318249 4.675540 4.675247 5.317990 5.707811 22 O 3.646002 3.437099 3.901715 4.463631 3.875162 23 O 4.463739 3.901894 3.436740 3.645657 5.170085 6 7 8 9 10 6 H 0.000000 7 H 2.451070 0.000000 8 H 4.302156 2.491195 0.000000 9 C 3.500174 4.004170 3.542700 0.000000 10 H 4.127094 4.753581 4.205444 1.110985 0.000000 11 H 4.136865 4.762906 4.204741 1.109872 1.768027 12 C 4.004166 3.500170 2.192199 1.543064 2.176024 13 H 4.752632 4.126673 2.509195 2.176041 2.268747 14 H 4.763835 4.137270 2.503433 2.177406 2.878111 15 C 3.616085 3.615363 4.746831 4.953781 6.026010 16 C 4.401113 4.008412 3.803360 3.878408 4.975797 17 C 4.009024 4.400613 4.606424 3.600917 4.658981 18 H 2.820723 2.820049 4.458849 4.836332 5.842477 19 H 5.132311 4.385156 3.537410 4.029218 5.062959 20 H 4.385743 5.131950 5.202617 3.429619 4.365304 21 H 4.546431 4.545674 5.707222 6.012856 7.087348 22 O 3.505319 4.242926 5.169721 4.328842 5.356675 23 O 4.243480 3.504552 3.874478 4.726410 5.829987 11 12 13 14 15 11 H 0.000000 12 C 2.177424 0.000000 13 H 2.878846 1.110993 0.000000 14 H 2.274261 1.109864 1.768026 0.000000 15 C 4.936756 4.954132 6.026234 4.938308 0.000000 16 C 3.601196 3.601346 4.659725 3.149678 2.288873 17 C 3.148042 3.878977 4.976498 3.603026 2.288872 18 H 5.052027 4.836590 5.842404 5.053392 1.098337 19 H 3.736185 3.429939 4.366226 2.715811 3.259466 20 H 2.714474 4.029894 5.063812 3.738026 3.259464 21 H 5.916941 6.013214 7.087623 5.918516 1.096794 22 O 4.088077 4.726904 5.830363 4.694029 1.458389 23 O 4.692282 4.329137 5.357099 4.089487 1.458390 16 17 18 19 20 16 C 0.000000 17 C 1.345443 0.000000 18 H 2.973168 2.973169 0.000000 19 H 1.067281 2.245004 3.871935 0.000000 20 H 2.245005 1.067280 3.871943 2.899387 0.000000 21 H 3.013622 3.013620 1.869072 3.922009 3.921997 22 O 2.260488 1.403519 2.083535 3.321135 2.064816 23 O 1.403519 2.260487 2.083538 2.064819 3.321134 21 22 23 21 H 0.000000 22 O 2.082324 0.000000 23 O 2.082323 2.333757 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463669 0.7922533 0.7671158 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2084978606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560437418822E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191204 -0.000000185 0.000093000 2 6 -0.000201275 0.000000030 0.000101707 3 6 -0.000199955 0.000000069 0.000100733 4 6 -0.000189966 0.000000286 0.000092279 5 1 -0.000016853 0.000000137 0.000008392 6 1 -0.000018377 0.000000061 0.000009276 7 1 -0.000018059 -0.000000025 0.000009099 8 1 -0.000016590 -0.000000095 0.000008216 9 6 -0.000158828 -0.000000495 0.000069946 10 1 -0.000012462 -0.000000056 0.000002654 11 1 -0.000011229 0.000000472 0.000007686 12 6 -0.000161386 0.000000370 0.000071841 13 1 -0.000012987 -0.000000165 0.000003412 14 1 -0.000011969 -0.000000102 0.000007483 15 6 0.000115702 -0.000000037 -0.000035248 16 6 0.000271825 0.000000116 -0.000144448 17 6 0.000272041 -0.000000268 -0.000144590 18 1 0.000004475 -0.000000018 -0.000013736 19 1 0.000028443 -0.000001175 -0.000013748 20 1 0.000028491 0.000001183 -0.000013760 21 1 0.000002745 0.000000008 0.000006503 22 8 0.000248953 0.000004332 -0.000113472 23 8 0.000248463 -0.000004444 -0.000113228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272041 RMS 0.000094054 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 = 0.008176618 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82938 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539167 -1.420945 0.620247 2 6 0 -0.863009 -0.730962 1.550546 3 6 0 -0.862658 0.730908 1.550369 4 6 0 -1.538816 1.420992 0.620146 5 1 0 -1.542461 -2.509597 0.602825 6 1 0 -0.289087 -1.225541 2.331025 7 1 0 -0.288203 1.225402 2.330511 8 1 0 -1.541603 2.509641 0.602470 9 6 0 -2.343032 -0.771446 -0.466535 10 1 0 -3.390223 -1.134754 -0.391428 11 1 0 -1.971499 -1.136521 -1.446620 12 6 0 -2.343590 0.771614 -0.466034 13 1 0 -3.390940 1.134140 -0.389218 14 1 0 -1.973705 1.137569 -1.446401 15 6 0 2.495496 -0.000031 0.345528 16 6 0 1.160884 0.672691 -1.388009 17 6 0 1.160942 -0.672759 -1.388051 18 1 0 2.074063 -0.000075 1.359820 19 1 0 0.700553 1.449627 -1.956856 20 1 0 0.700709 -1.449701 -1.956965 21 1 0 3.589358 0.000013 0.265507 22 8 0 1.983666 -1.166904 -0.363971 23 8 0 1.983580 1.166843 -0.363910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.439931 1.461870 0.000000 4 C 2.841937 2.439931 1.341164 0.000000 5 H 1.088796 2.126822 3.443958 3.930629 0.000000 6 H 2.127826 1.087724 2.183139 3.390142 2.491269 7 H 3.390142 2.183141 1.087724 2.127824 4.302125 8 H 3.930627 3.443958 2.126822 1.088796 5.019238 9 C 1.499715 2.502143 2.918300 2.575737 2.192171 10 H 2.128803 3.212650 3.693218 3.314035 2.508577 11 H 2.130669 3.221216 3.701184 3.316566 2.503924 12 C 2.575736 2.918295 2.502139 1.499713 3.542684 13 H 3.313087 3.692117 3.211979 2.128724 4.204503 14 H 3.317507 3.702262 3.221868 2.130745 4.205605 15 C 4.286370 3.642236 3.641855 4.286070 4.761220 16 C 3.963166 3.834252 3.568218 3.446886 4.625846 17 C 3.447265 3.568629 3.833999 3.962996 3.827003 18 H 3.952375 3.032650 3.032321 3.952144 4.466541 19 H 4.460716 4.416057 3.906509 3.414167 5.220970 20 H 3.414659 3.906972 4.415945 4.460701 3.564788 21 H 5.333548 4.691399 4.691005 5.333209 5.722543 22 O 3.666548 3.458175 3.920197 4.480354 3.895008 23 O 4.480509 3.920443 3.457683 3.666092 5.184954 6 7 8 9 10 6 H 0.000000 7 H 2.450942 0.000000 8 H 4.302125 2.491266 0.000000 9 C 3.500176 4.004146 3.542681 0.000000 10 H 4.127595 4.754136 4.205573 1.110965 0.000000 11 H 4.136307 4.762235 4.204531 1.109903 1.768110 12 C 4.004141 3.500171 2.192173 1.543060 2.176062 13 H 4.752821 4.127012 2.509083 2.176086 2.268895 14 H 4.763525 4.136870 2.503431 2.177355 2.878010 15 C 3.632902 3.631917 4.760530 4.966475 6.039237 16 C 4.420058 4.028987 3.826203 3.900266 4.997260 17 C 4.029848 4.419359 4.625321 3.624467 4.681859 18 H 2.833634 2.832725 4.466016 4.841623 5.849170 19 H 5.149935 4.405613 3.563852 4.051867 5.085670 20 H 4.406450 5.149424 5.220638 3.456265 4.391562 21 H 4.561873 4.560844 5.721760 6.026963 7.101677 22 O 3.525882 4.259665 5.184450 4.345943 5.374055 23 O 4.260421 3.524816 3.894087 4.742052 5.846012 11 12 13 14 15 11 H 0.000000 12 C 2.177380 0.000000 13 H 2.879031 1.110976 0.000000 14 H 2.274091 1.109892 1.768108 0.000000 15 C 4.945446 4.966973 6.039563 4.947615 0.000000 16 C 3.617804 3.625075 4.682908 3.169412 2.288863 17 C 3.167126 3.901035 4.998218 3.620318 2.288862 18 H 5.053136 4.841994 5.849089 5.055051 1.098360 19 H 3.753446 3.456741 4.392874 2.740365 3.259493 20 H 2.738471 4.052762 5.086812 3.755946 3.259491 21 H 5.928424 6.027470 7.102075 5.930626 1.096786 22 O 4.100778 4.742722 5.846523 4.705638 1.458407 23 O 4.703232 4.346382 5.374679 4.102773 1.458408 16 17 18 19 20 16 C 0.000000 17 C 1.345450 0.000000 18 H 2.972722 2.972724 0.000000 19 H 1.067296 2.244998 3.871499 0.000000 20 H 2.245000 1.067295 3.871510 2.899328 0.000000 21 H 3.013983 3.013981 1.869129 3.922432 3.922416 22 O 2.260472 1.403493 2.083535 3.321129 2.064845 23 O 1.403493 2.260471 2.083538 2.064849 3.321127 21 22 23 21 H 0.000000 22 O 2.082351 0.000000 23 O 2.082350 2.333747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7438042 0.7851847 0.7609766 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7109812977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.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) = -0.560975771424E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160263 -0.000000167 0.000077554 2 6 -0.000168201 0.000000030 0.000084594 3 6 -0.000166309 0.000000099 0.000083193 4 6 -0.000158477 0.000000299 0.000076521 5 1 -0.000014103 0.000000130 0.000006990 6 1 -0.000015333 0.000000042 0.000007658 7 1 -0.000014874 0.000000011 0.000007410 8 1 -0.000013725 -0.000000067 0.000006738 9 6 -0.000134095 -0.000000477 0.000059010 10 1 -0.000010384 -0.000000091 0.000002286 11 1 -0.000009678 0.000000504 0.000006538 12 6 -0.000137761 0.000000260 0.000061725 13 1 -0.000011160 -0.000000220 0.000003373 14 1 -0.000010733 0.000000032 0.000006223 15 6 0.000095938 -0.000000056 -0.000029917 16 6 0.000230515 0.000000118 -0.000120864 17 6 0.000230808 -0.000000303 -0.000121069 18 1 0.000004235 -0.000000025 -0.000012423 19 1 0.000024523 -0.000001239 -0.000011174 20 1 0.000024585 0.000001256 -0.000011185 21 1 0.000001213 0.000000011 0.000005356 22 8 0.000206957 0.000004296 -0.000094434 23 8 0.000206322 -0.000004441 -0.000094104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230808 RMS 0.000078868 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 = 0.009470725 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08726 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548701 -1.420936 0.624891 2 6 0 -0.872996 -0.730952 1.555511 3 6 0 -0.872490 0.730911 1.555220 4 6 0 -1.548216 1.420992 0.624687 5 1 0 -1.552498 -2.509595 0.607815 6 1 0 -0.299883 -1.225473 2.336616 7 1 0 -0.298592 1.225350 2.335801 8 1 0 -1.551284 2.509647 0.607191 9 6 0 -2.351067 -0.771441 -0.462983 10 1 0 -3.398274 -1.135027 -0.389765 11 1 0 -1.977615 -1.136233 -1.442478 12 6 0 -2.351927 0.771615 -0.462261 13 1 0 -3.399386 1.134002 -0.386497 14 1 0 -1.980955 1.137700 -1.442197 15 6 0 2.501331 -0.000035 0.343950 16 6 0 1.174462 0.672688 -1.395510 17 6 0 1.174542 -0.672769 -1.395566 18 1 0 2.074848 -0.000095 1.356151 19 1 0 0.716614 1.449592 -1.966429 20 1 0 0.716832 -1.449684 -1.966578 21 1 0 3.595567 0.000027 0.269302 22 8 0 1.992973 -1.166905 -0.368082 23 8 0 1.992852 1.166835 -0.368000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.439921 1.461864 0.000000 4 C 2.841928 2.439922 1.341159 0.000000 5 H 1.088800 2.126833 3.443961 3.930626 0.000000 6 H 2.127852 1.087720 2.183094 3.390105 2.491339 7 H 3.390104 2.183096 1.087720 2.127850 4.302096 8 H 3.930623 3.443961 2.126833 1.088800 5.019242 9 C 1.499702 2.502129 2.918286 2.575725 2.192145 10 H 2.128895 3.213161 3.693816 3.314372 2.508285 11 H 2.130502 3.220617 3.700503 3.316166 2.504106 12 C 2.575724 2.918278 2.502123 1.499699 3.542667 13 H 3.312952 3.692167 3.212156 2.128776 4.204219 14 H 3.317577 3.702120 3.221596 2.130617 4.205816 15 C 4.301238 3.658990 3.658432 4.300809 4.775044 16 C 3.985084 3.856269 3.591686 3.471905 4.645056 17 C 3.472471 3.592305 3.855878 3.984805 3.850223 18 H 3.960257 3.043629 3.043156 3.959939 4.473839 19 H 4.481799 4.436857 3.929855 3.441534 5.239348 20 H 3.442264 3.930552 4.436665 4.481727 3.591764 21 H 5.348745 4.707093 4.706518 5.348265 5.737192 22 O 3.687001 3.479086 3.938486 4.496978 3.914786 23 O 4.497220 3.938854 3.478360 3.686351 5.199794 6 7 8 9 10 6 H 0.000000 7 H 2.450823 0.000000 8 H 4.302097 2.491334 0.000000 9 C 3.500179 4.004124 3.542663 0.000000 10 H 4.128119 4.754799 4.205823 1.110945 0.000000 11 H 4.135735 4.761468 4.204206 1.109933 1.768185 12 C 4.004118 3.500172 2.192148 1.543056 2.176094 13 H 4.752830 4.127247 2.509043 2.176129 2.269032 14 H 4.763405 4.136580 2.503368 2.177306 2.877793 15 C 3.649551 3.648096 4.774043 4.979154 6.052428 16 C 4.439085 4.049444 3.849015 3.922303 5.018891 17 C 4.050753 4.438026 4.644237 3.648200 4.704888 18 H 2.846438 2.845109 4.473095 4.846952 5.855882 19 H 5.167731 4.426071 3.590348 4.074801 5.108662 20 H 4.427354 5.166948 5.238792 3.483219 4.418081 21 H 4.577136 4.575621 5.736065 6.041015 7.115935 22 O 3.546267 4.276111 5.199033 4.363035 5.391384 23 O 4.277233 3.544669 3.913444 4.757684 5.862020 11 12 13 14 15 11 H 0.000000 12 C 2.177343 0.000000 13 H 2.879323 1.110962 0.000000 14 H 2.273936 1.109916 1.768181 0.000000 15 C 4.954112 4.979913 6.052938 4.957384 0.000000 16 C 3.634555 3.649131 4.706485 3.189839 2.288855 17 C 3.186392 3.923428 5.020305 3.638288 2.288855 18 H 5.054264 4.847524 5.855787 5.057160 1.098381 19 H 3.770926 3.483980 4.420095 2.765678 3.259522 20 H 2.762783 4.076079 5.110317 3.774597 3.259519 21 H 5.939835 6.041790 7.116555 5.943159 1.096779 22 O 4.113494 4.758664 5.862768 4.717736 1.458425 23 O 4.714152 4.363735 5.392370 4.116539 1.458427 16 17 18 19 20 16 C 0.000000 17 C 1.345457 0.000000 18 H 2.972368 2.972371 0.000000 19 H 1.067311 2.244994 3.871167 0.000000 20 H 2.244996 1.067310 3.871182 2.899276 0.000000 21 H 3.014270 3.014267 1.869179 3.922768 3.922747 22 O 2.260458 1.403468 2.083537 3.321124 2.064871 23 O 1.403467 2.260457 2.083542 2.064876 3.321122 21 22 23 21 H 0.000000 22 O 2.082378 0.000000 23 O 2.082377 2.333740 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7413122 0.7782044 0.7548883 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2175930561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000360 0.000000 0.000167 Rot= 1.000000 -0.000001 0.000027 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.561425169507E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132972 -0.000000156 0.000064063 2 6 -0.000138679 0.000000062 0.000069443 3 6 -0.000135751 0.000000122 0.000067274 4 6 -0.000130207 0.000000341 0.000062478 5 1 -0.000011726 0.000000134 0.000005801 6 1 -0.000012642 0.000000035 0.000006246 7 1 -0.000011929 0.000000048 0.000005865 8 1 -0.000011141 -0.000000035 0.000005410 9 6 -0.000111590 -0.000000481 0.000048991 10 1 -0.000008422 -0.000000163 0.000001806 11 1 -0.000008133 0.000000616 0.000005575 12 6 -0.000117256 0.000000102 0.000053179 13 1 -0.000009646 -0.000000313 0.000003484 14 1 -0.000009760 0.000000216 0.000005064 15 6 0.000077420 -0.000000090 -0.000024651 16 6 0.000194003 0.000000111 -0.000100001 17 6 0.000194398 -0.000000353 -0.000100296 18 1 0.000003874 -0.000000034 -0.000011413 19 1 0.000021107 -0.000001330 -0.000008856 20 1 0.000021192 0.000001371 -0.000008864 21 1 -0.000000386 0.000000011 0.000004502 22 8 0.000169578 0.000004374 -0.000077794 23 8 0.000168667 -0.000004587 -0.000077306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194398 RMS 0.000065360 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 = 0.011396928 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34514 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558249 -1.420923 0.629538 2 6 0 -0.882915 -0.730938 1.560419 3 6 0 -0.882103 0.730920 1.559900 4 6 0 -1.557499 1.420995 0.629130 5 1 0 -1.562617 -2.509590 0.612859 6 1 0 -0.310628 -1.225402 2.342160 7 1 0 -0.308533 1.225309 2.340748 8 1 0 -1.560701 2.509654 0.611704 9 6 0 -2.359089 -0.771434 -0.459447 10 1 0 -3.406253 -1.135497 -0.388327 11 1 0 -1.983513 -1.135748 -1.438344 12 6 0 -2.360547 0.771618 -0.458290 13 1 0 -3.408147 1.133656 -0.382966 14 1 0 -1.989097 1.138040 -1.437942 15 6 0 2.507004 -0.000042 0.342473 16 6 0 1.188188 0.672682 -1.403094 17 6 0 1.188309 -0.672782 -1.403179 18 1 0 2.075425 -0.000133 1.352532 19 1 0 0.732947 1.449556 -1.976164 20 1 0 0.733277 -1.449674 -1.976388 21 1 0 3.601594 0.000051 0.273272 22 8 0 2.002191 -1.166909 -0.372117 23 8 0 2.002009 1.166824 -0.371994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439913 1.461859 0.000000 4 C 2.841918 2.439914 1.341154 0.000000 5 H 1.088804 2.126845 3.443965 3.930623 0.000000 6 H 2.127877 1.087717 2.183052 3.390071 2.491405 7 H 3.390069 2.183055 1.087716 2.127873 4.302069 8 H 3.930619 3.443965 2.126844 1.088803 5.019245 9 C 1.499690 2.502117 2.918273 2.575712 2.192121 10 H 2.128999 3.213801 3.694649 3.314930 2.507888 11 H 2.130331 3.219902 3.699597 3.315550 2.504402 12 C 2.575711 2.918262 2.502107 1.499686 3.542651 13 H 3.312577 3.691918 3.212136 2.128803 4.203676 14 H 3.317891 3.702281 3.221527 2.130523 4.206290 15 C 4.315969 3.675479 3.674573 4.315287 4.788816 16 C 4.007204 3.878404 3.615084 3.496956 4.664531 17 C 3.497889 3.616111 3.877734 4.006700 3.873740 18 H 3.967990 3.054352 3.053590 3.967499 4.481053 19 H 4.503211 4.457912 3.953299 3.469079 5.258088 20 H 3.470269 3.954448 4.457553 4.503012 3.619220 21 H 5.363774 4.722490 4.721559 5.363017 5.751755 22 O 3.707367 3.499800 3.956463 4.513440 3.934568 23 O 4.513861 3.957083 3.498618 3.706339 5.214644 6 7 8 9 10 6 H 0.000000 7 H 2.450712 0.000000 8 H 4.302071 2.491398 0.000000 9 C 3.500183 4.004105 3.542644 0.000000 10 H 4.128746 4.755746 4.206335 1.110924 0.000000 11 H 4.135069 4.760429 4.203620 1.109964 1.768255 12 C 4.004095 3.500173 2.192125 1.543053 2.176117 13 H 4.752483 4.127303 2.509143 2.176176 2.269160 14 H 4.763643 4.136473 2.503177 2.177255 2.877324 15 C 3.665966 3.663582 4.787200 4.991691 6.065471 16 C 4.458262 4.069634 3.871727 3.944503 5.040649 17 C 4.071825 4.456486 4.663122 3.672110 4.728005 18 H 2.859002 2.856840 4.479874 4.852122 5.862460 19 H 5.185786 4.446425 3.616861 4.098037 5.131929 20 H 4.448583 5.184454 5.257074 3.510533 4.444812 21 H 4.592114 4.589641 5.749951 6.054899 7.130014 22 O 3.566490 4.292061 5.213370 4.380045 5.408560 23 O 4.293911 3.563845 3.932398 4.773224 5.877946 11 12 13 14 15 11 H 0.000000 12 C 2.177316 0.000000 13 H 2.879861 1.110951 0.000000 14 H 2.273795 1.109936 1.768247 0.000000 15 C 4.962447 4.992968 6.066346 4.967901 0.000000 16 C 3.651211 3.673684 4.730692 3.211372 2.288851 17 C 3.205625 3.946325 5.042962 3.657349 2.288850 18 H 5.055056 4.853094 5.862337 5.059894 1.098399 19 H 3.788430 3.511872 4.448228 2.792176 3.259554 20 H 2.787291 4.100061 5.134587 3.794405 3.259548 21 H 5.950890 6.056205 7.131071 5.956434 1.096775 22 O 4.125973 4.774808 5.879157 4.730662 1.458442 23 O 4.724757 4.381270 5.410269 4.131102 1.458445 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 2.972095 2.972099 0.000000 19 H 1.067327 2.244992 3.870926 0.000000 20 H 2.244995 1.067325 3.870948 2.899230 0.000000 21 H 3.014493 3.014487 1.869223 3.923030 3.922998 22 O 2.260445 1.403444 2.083542 3.321120 2.064894 23 O 1.403442 2.260443 2.083548 2.064901 3.321117 21 22 23 21 H 0.000000 22 O 2.082405 0.000000 23 O 2.082403 2.333734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388887 0.7713202 0.7488595 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7289081389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\IRC-PM6.chk" B after Tr= -0.000360 0.000000 0.000166 Rot= 1.000000 -0.000002 0.000025 -0.000001 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) = -0.561795724551E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109374 -0.000000127 0.000052530 2 6 -0.000112844 0.000000154 0.000056423 3 6 -0.000107863 0.000000145 0.000052710 4 6 -0.000104661 0.000000418 0.000049824 5 1 -0.000009751 0.000000165 0.000004847 6 1 -0.000010369 0.000000053 0.000005064 7 1 -0.000009154 0.000000085 0.000004415 8 1 -0.000008756 0.000000000 0.000004180 9 6 -0.000090542 -0.000000541 0.000039322 10 1 -0.000006352 -0.000000279 0.000001037 11 1 -0.000006457 0.000000917 0.000004917 12 6 -0.000100213 -0.000000144 0.000046450 13 1 -0.000008444 -0.000000532 0.000003896 14 1 -0.000009227 0.000000495 0.000004037 15 6 0.000060154 -0.000000163 -0.000019631 16 6 0.000161962 0.000000090 -0.000081536 17 6 0.000162575 -0.000000437 -0.000082030 18 1 0.000003460 -0.000000061 -0.000010758 19 1 0.000018178 -0.000001460 -0.000006743 20 1 0.000018306 0.000001551 -0.000006737 21 1 -0.000002112 0.000000014 0.000003882 22 8 0.000136442 0.000004597 -0.000063437 23 8 0.000135043 -0.000004938 -0.000062662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162575 RMS 0.000053430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC