Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.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 -1.13828 -1.46449 -0.25348 C -2.23196 -0.66448 0.3935 C -2.23061 0.66868 0.39318 C -1.13526 1.46621 -0.25426 C -0.05527 0.6979 -0.92852 C -0.05601 -0.69858 -0.92768 H -3.02247 -1.26176 0.85484 H -3.01991 1.26779 0.85422 H 0.46509 1.24535 -1.71899 H 0.46219 -1.24733 -1.71882 O -1.15766 2.67997 -0.22598 O -1.1632 -2.67816 -0.22527 C 1.05071 -0.00089 1.40151 H 1.6573 -0.00262 2.33363 H 0.00364 0.00062 1.73319 C 1.46526 1.1565 0.50786 H 1.22987 2.18304 0.73871 C 2.53552 0.70361 -0.28946 H 3.1872 1.3273 -0.87694 C 1.46153 -1.15852 0.50614 H 1.22511 -2.18481 0.73734 C 2.53357 -0.70755 -0.29027 H 3.18367 -1.3324 -0.87826 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 -1.138275 -1.464487 -0.253484 2 6 0 -2.231958 -0.664479 0.393498 3 6 0 -2.230613 0.668683 0.393177 4 6 0 -1.135257 1.466209 -0.254257 5 6 0 -0.055273 0.697901 -0.928516 6 6 0 -0.056008 -0.698584 -0.927676 7 1 0 -3.022472 -1.261763 0.854835 8 1 0 -3.019913 1.267787 0.854224 9 1 0 0.465093 1.245350 -1.718987 10 1 0 0.462192 -1.247325 -1.718823 11 8 0 -1.157656 2.679974 -0.225984 12 8 0 -1.163197 -2.678162 -0.225269 13 6 0 1.050707 -0.000893 1.401506 14 1 0 1.657296 -0.002618 2.333634 15 1 0 0.003635 0.000622 1.733191 16 6 0 1.465260 1.156498 0.507862 17 1 0 1.229870 2.183040 0.738710 18 6 0 2.535515 0.703605 -0.289460 19 1 0 3.187203 1.327299 -0.876944 20 6 0 1.461527 -1.158515 0.506137 21 1 0 1.225105 -2.184806 0.737342 22 6 0 2.533565 -0.707552 -0.290270 23 1 0 3.183674 -1.332401 -0.878264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501580 0.000000 3 C 2.482295 1.333163 0.000000 4 C 2.930698 2.482372 1.501673 0.000000 5 C 2.510873 2.888210 2.545551 1.487040 0.000000 6 C 1.487429 2.545864 2.888421 2.510896 1.396485 7 H 2.195374 1.092928 2.137005 3.497642 3.978051 8 H 3.497556 2.137006 1.092925 2.195457 3.505998 9 H 3.472996 3.922260 3.472839 2.180673 1.093309 10 H 2.180796 3.472759 3.922095 3.472760 2.162466 11 O 4.144598 3.566966 2.362179 1.214301 2.374324 12 O 1.214259 2.362211 3.566963 4.144567 3.622134 13 C 3.110103 3.497473 3.497445 3.110045 2.672173 14 H 4.079885 4.396417 4.396801 4.080807 3.750366 15 H 2.719813 2.689798 2.689574 2.719369 2.752154 16 C 3.771950 4.122919 3.729691 2.727533 2.141381 17 H 4.460607 4.495752 3.793101 2.663392 2.576213 18 C 4.265988 5.006684 4.814892 3.749316 2.668447 19 H 5.185801 5.911726 5.603545 4.369290 3.303400 20 C 2.725732 3.728081 4.121081 3.769703 2.793777 21 H 2.661984 3.792217 4.494756 4.459203 3.567135 22 C 3.749228 4.814520 5.005848 4.264597 3.014090 23 H 4.368872 5.602907 5.910618 5.184088 3.823013 6 7 8 9 10 6 C 0.000000 7 H 3.506341 0.000000 8 H 3.978255 2.529551 0.000000 9 H 2.162545 5.007323 4.332111 0.000000 10 H 1.093417 4.332067 5.007136 2.492677 0.000000 11 O 3.622244 4.492549 2.574708 2.630688 4.502905 12 O 2.374441 2.574823 4.492573 4.502940 2.630568 13 C 2.671456 4.298771 4.298722 3.410798 3.411216 14 H 3.749123 5.066806 5.067432 4.404828 4.404540 15 H 2.751847 3.394473 3.394132 3.698625 3.699195 16 C 2.795774 5.109610 4.499903 2.442762 3.426753 17 H 3.568484 5.473807 4.348757 2.739420 4.289079 18 C 3.014871 6.005273 5.699921 2.573652 3.185573 19 H 3.824290 6.947112 6.444282 2.850550 3.842282 20 C 2.137819 4.498722 5.107975 3.423832 2.440698 21 H 2.573401 4.348301 5.473046 4.286857 2.737454 22 C 2.666881 5.699821 6.004411 3.183337 2.573462 23 H 3.301470 6.443979 6.946005 3.839570 2.849604 11 12 13 14 15 11 O 0.000000 12 O 5.358139 0.000000 13 C 3.835706 3.836084 0.000000 14 H 4.655309 4.654213 1.112122 0.000000 15 H 3.516517 3.517520 1.098352 1.759300 0.000000 16 C 3.120769 4.706473 1.519871 2.171145 2.230208 17 H 2.622567 5.503391 2.289315 2.739266 2.693621 18 C 4.189221 5.012079 2.358037 2.854933 3.315979 19 H 4.596877 5.949317 3.394119 3.796986 4.325272 20 C 4.704266 3.119849 1.520048 2.171214 2.230406 21 H 5.501966 2.621833 2.289324 2.738043 2.694402 22 C 5.010447 4.189699 2.358037 2.854759 3.316090 23 H 5.947417 4.597038 3.394085 3.796636 4.325424 16 17 18 19 20 16 C 0.000000 17 H 1.078187 0.000000 18 C 1.409355 2.224988 0.000000 19 H 2.216292 2.678392 1.076489 0.000000 20 C 2.315017 3.357640 2.292142 3.327182 0.000000 21 H 3.357774 4.367849 3.333829 4.334816 1.078251 22 C 2.291936 3.333758 1.411159 2.216314 1.409573 23 H 3.326997 4.334776 2.216330 2.659703 2.216437 21 22 23 21 H 0.000000 22 C 2.224934 0.000000 23 H 2.678203 1.076483 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1358999 0.9441312 0.6128398 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6476782378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485273098875E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.58D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.29D-04 Max=6.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.33D-04 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.99D-05 Max=3.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.25D-06 Max=3.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.08D-06 Max=1.26D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=1.87D-07 Max=1.86D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.06D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.12D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.84D-09 Max=3.25D-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 -- -1.17855 -1.17771 -1.14761 -1.07607 -0.97693 Alpha occ. eigenvalues -- -0.92815 -0.92755 -0.88870 -0.80573 -0.78191 Alpha occ. eigenvalues -- -0.73767 -0.70102 -0.66024 -0.63176 -0.62403 Alpha occ. eigenvalues -- -0.61735 -0.60450 -0.55873 -0.54742 -0.54296 Alpha occ. eigenvalues -- -0.52785 -0.50977 -0.50767 -0.50258 -0.50009 Alpha occ. eigenvalues -- -0.49334 -0.48004 -0.44445 -0.42023 -0.39502 Alpha occ. eigenvalues -- -0.37773 -0.36212 -0.34970 Alpha virt. eigenvalues -- -0.06056 -0.01212 -0.00564 0.02403 0.04645 Alpha virt. eigenvalues -- 0.07011 0.09078 0.10821 0.11405 0.11865 Alpha virt. eigenvalues -- 0.12970 0.13599 0.14091 0.15174 0.16055 Alpha virt. eigenvalues -- 0.16687 0.17071 0.18146 0.18300 0.19246 Alpha virt. eigenvalues -- 0.19264 0.19983 0.20123 0.20207 0.20589 Alpha virt. eigenvalues -- 0.20948 0.21048 0.21273 0.21317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.479161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.241071 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.240724 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.478971 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.272707 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.270790 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.817181 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.817212 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.820417 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.820574 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.471677 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.471419 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.322898 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821945 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835807 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.049578 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844807 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172351 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.841880 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.050479 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844809 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.171576 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.841968 Mulliken charges: 1 1 C 0.520839 2 C -0.241071 3 C -0.240724 4 C 0.521029 5 C -0.272707 6 C -0.270790 7 H 0.182819 8 H 0.182788 9 H 0.179583 10 H 0.179426 11 O -0.471677 12 O -0.471419 13 C -0.322898 14 H 0.178055 15 H 0.164193 16 C -0.049578 17 H 0.155193 18 C -0.172351 19 H 0.158120 20 C -0.050479 21 H 0.155191 22 C -0.171576 23 H 0.158032 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.520839 2 C -0.058251 3 C -0.057935 4 C 0.521029 5 C -0.093124 6 C -0.091363 11 O -0.471677 12 O -0.471419 13 C 0.019350 16 C 0.105615 18 C -0.014231 20 C 0.104711 22 C -0.013544 APT charges: 1 1 C 0.520839 2 C -0.241071 3 C -0.240724 4 C 0.521029 5 C -0.272707 6 C -0.270790 7 H 0.182819 8 H 0.182788 9 H 0.179583 10 H 0.179426 11 O -0.471677 12 O -0.471419 13 C -0.322898 14 H 0.178055 15 H 0.164193 16 C -0.049578 17 H 0.155193 18 C -0.172351 19 H 0.158120 20 C -0.050479 21 H 0.155191 22 C -0.171576 23 H 0.158032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.520839 2 C -0.058251 3 C -0.057935 4 C 0.521029 5 C -0.093124 6 C -0.091363 11 O -0.471677 12 O -0.471419 13 C 0.019350 16 C 0.105615 18 C -0.014231 20 C 0.104711 22 C -0.013544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8047 Y= -0.0062 Z= 1.0897 Tot= 2.1081 N-N= 4.346476782378D+02 E-N=-7.838214009644D+02 KE=-4.140656085127D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.440 -0.013 130.755 -5.955 0.013 44.229 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009303 0.000006474 0.000004920 2 6 0.000005384 0.000006387 0.000006234 3 6 0.000004568 -0.000006803 0.000004879 4 6 -0.000002928 0.000001899 0.000009928 5 6 -0.000008552 0.000091211 -0.000004008 6 6 -0.000040369 -0.000095439 -0.000023863 7 1 -0.000000673 0.000000986 -0.000002874 8 1 -0.000000933 -0.000000836 -0.000002520 9 1 0.000021662 0.000006578 0.000015751 10 1 0.000021741 -0.000004792 0.000021713 11 8 0.000000828 0.000000065 0.000000056 12 8 0.000000149 -0.000001619 0.000000257 13 6 0.000000406 0.000000147 0.000003707 14 1 -0.000011167 0.000000480 0.000007298 15 1 -0.000005521 -0.000001385 -0.000011189 16 6 -0.000066864 0.000022994 0.000041234 17 1 -0.000004037 0.000001850 -0.000000854 18 6 0.000060781 -0.000045287 -0.000066610 19 1 0.000003721 -0.000000681 0.000000701 20 6 -0.000033016 -0.000026427 0.000059196 21 1 -0.000010694 0.000001162 -0.000006822 22 6 0.000052875 0.000041753 -0.000057929 23 1 0.000003337 0.000001283 0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095439 RMS 0.000027599 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 0.3107 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 -1.106842 -1.464468 -0.241988 2 6 0 -2.200867 -0.664506 0.404563 3 6 0 -2.199520 0.668652 0.404244 4 6 0 -1.103814 1.466126 -0.242773 5 6 0 -0.009823 0.705347 -0.901235 6 6 0 -0.010497 -0.706122 -0.900334 7 1 0 -2.991531 -1.261856 0.865537 8 1 0 -2.988967 1.267826 0.864928 9 1 0 0.486061 1.241923 -1.715406 10 1 0 0.483124 -1.243927 -1.715252 11 8 0 -1.127796 2.680396 -0.214329 12 8 0 -1.133339 -2.678637 -0.213616 13 6 0 1.081034 -0.000921 1.414828 14 1 0 1.693449 -0.002680 2.341498 15 1 0 0.035140 0.000600 1.753090 16 6 0 1.476900 1.153694 0.507645 17 1 0 1.261062 2.182983 0.749194 18 6 0 2.569713 0.697171 -0.281024 19 1 0 3.222626 1.329055 -0.858750 20 6 0 1.473090 -1.155714 0.505854 21 1 0 1.256397 -2.184793 0.747907 22 6 0 2.567775 -0.701175 -0.281839 23 1 0 3.219085 -1.334232 -0.860074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501618 0.000000 3 C 2.482290 1.333159 0.000000 4 C 2.930596 2.482370 1.501721 0.000000 5 C 2.519158 2.895216 2.549586 1.486328 0.000000 6 C 1.486769 2.549943 2.895470 2.519204 1.411470 7 H 2.195385 1.092920 2.137039 3.497672 3.985217 8 H 3.497583 2.137041 1.092916 2.195479 3.508705 9 H 3.468841 3.917693 3.468990 2.178673 1.093933 10 H 2.178793 3.468883 3.917499 3.468566 2.169168 11 O 4.145010 3.566914 2.361850 1.214840 2.371186 12 O 1.214789 2.361882 3.566909 4.144971 3.631316 13 C 3.110275 3.497407 3.497377 3.110214 2.655736 14 H 4.080790 4.399480 4.399869 4.081731 3.730651 15 H 2.725965 2.694554 2.694325 2.725519 2.746658 16 C 3.753990 4.103954 3.709719 2.705702 2.096736 17 H 4.460192 4.495767 3.793128 2.662804 2.553914 18 C 4.265121 5.008255 4.818297 3.753339 2.653062 19 H 5.189264 5.914771 5.606331 4.372220 3.292347 20 C 2.703821 3.708033 4.102036 3.751657 2.764504 21 H 2.661514 3.792338 4.494843 4.458839 3.560322 22 C 3.753267 4.817928 5.007418 4.263717 3.000995 23 H 4.371800 5.605686 5.913655 5.187535 3.819349 6 7 8 9 10 6 C 0.000000 7 H 3.509089 0.000000 8 H 3.985462 2.529683 0.000000 9 H 2.169284 5.002382 4.328350 0.000000 10 H 1.094069 4.328282 5.002164 2.485852 0.000000 11 O 3.631455 4.492324 2.573734 2.631914 4.499794 12 O 2.371323 2.573853 4.492347 4.499847 2.631778 13 C 2.654943 4.298543 4.298491 3.420091 3.420521 14 H 3.729308 5.070801 5.071436 4.411949 4.411667 15 H 2.746306 3.397394 3.397046 3.711425 3.711999 16 C 2.766526 5.092135 4.481590 2.435467 3.417228 17 H 3.561564 5.474030 4.348984 2.749632 4.292132 18 C 3.001709 6.006648 5.704189 2.587627 3.190411 19 H 3.820570 6.949945 6.446604 2.868840 3.854699 20 C 2.092972 4.480344 5.090426 3.414219 2.433337 21 H 2.551114 4.348625 5.473334 4.289955 2.747787 22 C 2.651423 5.704097 6.005782 3.188147 2.587474 23 H 3.290340 6.446295 6.948831 3.851959 2.867921 11 12 13 14 15 11 O 0.000000 12 O 5.359036 0.000000 13 C 3.836997 3.837374 0.000000 14 H 4.657314 4.656187 1.110753 0.000000 15 H 3.521998 3.523008 1.099235 1.759608 0.000000 16 C 3.104273 4.692581 1.520798 2.178787 2.226977 17 H 2.623441 5.504136 2.290179 2.738524 2.696940 18 C 4.196332 5.011308 2.362077 2.852236 3.323686 19 H 4.600824 5.954177 3.394762 3.788600 4.329731 20 C 4.690311 3.103289 1.521015 2.178906 2.227187 21 H 5.502757 2.622831 2.290159 2.737181 2.697740 22 C 5.009674 4.196814 2.362082 2.852058 3.323802 23 H 5.952277 4.600970 3.394725 3.788227 4.329885 16 17 18 19 20 16 C 0.000000 17 H 1.079060 0.000000 18 C 1.422903 2.231940 0.000000 19 H 2.223814 2.676269 1.076727 0.000000 20 C 2.309412 3.354262 2.292366 3.331231 0.000000 21 H 3.354376 4.367779 3.330046 4.335266 1.079142 22 C 2.292124 3.330000 1.398347 2.209862 1.423166 23 H 3.331012 4.335251 2.209882 2.663290 2.223989 21 22 23 21 H 0.000000 22 C 2.231862 0.000000 23 H 2.676042 1.076718 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1381180 0.9472435 0.6135825 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.9014795718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.057724 -0.000052 0.022117 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.472218113432E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.28D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=6.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.34D-04 Max=1.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.94D-05 Max=3.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.21D-06 Max=4.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.13D-06 Max=1.23D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.43D-07 Max=3.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=5.87D-08 Max=6.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.52D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=3.95D-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 0.000226595 -0.000124565 -0.000131364 2 6 0.000330141 -0.000006195 -0.000376691 3 6 0.000330802 0.000004443 -0.000377005 4 6 0.000217150 0.000129790 -0.000131099 5 6 0.009283674 0.005657362 0.009339004 6 6 0.009279272 -0.005685701 0.009352775 7 1 0.000009891 -0.000004075 -0.000046909 8 1 0.000009946 0.000004292 -0.000046501 9 1 -0.000553874 -0.000297744 -0.000267603 10 1 -0.000555485 0.000301848 -0.000259866 11 8 -0.000490808 0.000204087 -0.000060936 12 8 -0.000492555 -0.000204617 -0.000062143 13 6 0.000017506 -0.000001341 0.001266924 14 1 0.000212351 -0.000001095 -0.000195524 15 1 0.000093171 -0.000001290 0.000341270 16 6 -0.012040360 -0.001397195 -0.007238410 17 1 0.000117669 -0.000090059 -0.000015054 18 6 0.002723375 -0.003643437 -0.002313724 19 1 0.000245302 0.000065809 0.000402118 20 6 -0.012044255 0.001424862 -0.007256712 21 1 0.000115760 0.000095348 -0.000017964 22 6 0.002720775 0.003635725 -0.002306580 23 1 0.000243955 -0.000066254 0.000401992 ------------------------------------------------------------------- Cartesian Forces: Max 0.012044255 RMS 0.003544469 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 = 0.000012415 at pt 46 Maximum DWI gradient std dev = 0.020160309 at pt 30 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 = 0.31066 NET REACTION COORDINATE UP TO THIS POINT = 0.31066 # 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 -1.106558 -1.464583 -0.242294 2 6 0 -2.200416 -0.664506 0.403997 3 6 0 -2.199071 0.668651 0.403678 4 6 0 -1.103534 1.466243 -0.243077 5 6 0 0.005019 0.713731 -0.886018 6 6 0 0.004334 -0.714534 -0.885105 7 1 0 -2.991307 -1.261831 0.864762 8 1 0 -2.988744 1.267798 0.864156 9 1 0 0.476630 1.237953 -1.722929 10 1 0 0.473681 -1.239930 -1.722740 11 8 0 -1.128410 2.680779 -0.214374 12 8 0 -1.133953 -2.679015 -0.213662 13 6 0 1.081108 -0.000926 1.416744 14 1 0 1.697945 -0.002684 2.338379 15 1 0 0.036115 0.000572 1.759975 16 6 0 1.457822 1.151200 0.495815 17 1 0 1.263053 2.182649 0.749344 18 6 0 2.573907 0.691156 -0.284525 19 1 0 3.228179 1.331093 -0.851544 20 6 0 1.454015 -1.153181 0.494017 21 1 0 1.258396 -2.184438 0.748058 22 6 0 2.571983 -0.695173 -0.285332 23 1 0 3.224620 -1.336294 -0.852876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501446 0.000000 3 C 2.482247 1.333158 0.000000 4 C 2.930827 2.482327 1.501547 0.000000 5 C 2.528841 2.903037 2.554087 1.486115 0.000000 6 C 1.486560 2.554449 2.903300 2.528905 1.428266 7 H 2.195213 1.092982 2.137053 3.497625 3.993250 8 H 3.497537 2.137056 1.092978 2.195305 3.511797 9 H 3.464458 3.912767 3.464959 2.176924 1.094371 10 H 2.177004 3.464811 3.912536 3.464156 2.176359 11 O 4.145514 3.566864 2.361559 1.215130 2.367497 12 O 1.215079 2.361587 3.566855 4.145474 3.641435 13 C 3.111363 3.497770 3.497743 3.111310 2.640343 14 H 4.081943 4.401939 4.402328 4.082885 3.711601 15 H 2.731567 2.698718 2.698505 2.731155 2.740591 16 C 3.736732 4.085086 3.689743 2.684355 2.052188 17 H 4.461021 4.496797 3.794467 2.664371 2.532741 18 C 4.265538 5.010593 4.822390 3.758464 2.638463 19 H 5.193932 5.918483 5.609764 4.376327 3.281933 20 C 2.682473 3.688059 4.083169 3.734401 2.736686 21 H 2.663080 3.793673 4.495864 4.459656 3.555354 22 C 3.758391 4.822023 5.009760 4.264144 2.989170 23 H 4.375885 5.609104 5.917360 5.192204 3.817005 6 7 8 9 10 6 C 0.000000 7 H 3.512183 0.000000 8 H 3.993503 2.529630 0.000000 9 H 2.176516 4.997165 4.324665 0.000000 10 H 1.094514 4.324556 4.996911 2.477885 0.000000 11 O 3.641584 4.492115 2.573050 2.633180 4.495978 12 O 2.367640 2.573164 4.492135 4.496055 2.633016 13 C 2.639543 4.298735 4.298687 3.428959 3.429352 14 H 3.710243 5.074060 5.074693 4.418712 4.418404 15 H 2.740225 3.400052 3.399725 3.722336 3.722850 16 C 2.738709 5.074799 4.463319 2.427569 3.407054 17 H 3.556609 5.475157 4.350622 2.760986 4.295155 18 C 2.989877 6.008878 5.709209 2.601262 3.195075 19 H 3.818232 6.953486 6.449633 2.887734 3.867351 20 C 2.048406 4.462078 5.073091 3.404065 2.425406 21 H 2.529923 4.350264 5.474451 4.292982 2.759115 22 C 2.636840 5.709116 6.008016 3.192830 2.601110 23 H 3.279919 6.449308 6.952366 3.864607 2.886800 11 12 13 14 15 11 O 0.000000 12 O 5.359797 0.000000 13 C 3.838496 3.838864 0.000000 14 H 4.658949 4.657822 1.109010 0.000000 15 H 3.526710 3.527674 1.099918 1.759614 0.000000 16 C 3.087487 4.678803 1.522306 2.187270 2.223352 17 H 2.626020 5.505343 2.290530 2.736758 2.699669 18 C 4.203649 5.011118 2.366800 2.851026 3.331257 19 H 4.605160 5.959535 3.395485 3.781030 4.333542 20 C 4.676536 3.086512 1.522556 2.187423 2.223563 21 H 5.503949 2.625423 2.290479 2.735393 2.700410 22 C 5.009490 4.204132 2.366801 2.850850 3.331360 23 H 5.957636 4.605285 3.395442 3.780656 4.333677 16 17 18 19 20 16 C 0.000000 17 H 1.079861 0.000000 18 C 1.437434 2.238699 0.000000 19 H 2.232017 2.673894 1.076616 0.000000 20 C 2.304384 3.351033 2.293876 3.336137 0.000000 21 H 3.351100 4.367090 3.326535 4.335634 1.079951 22 C 2.293607 3.326516 1.386330 2.203847 1.437709 23 H 3.335890 4.335644 2.203861 2.667389 2.232194 21 22 23 21 H 0.000000 22 C 2.238596 0.000000 23 H 2.673644 1.076605 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1400736 0.9500242 0.6141677 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1209616354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000022 0.000000 0.000019 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.432451248287E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.48D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.26D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=6.06D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.68D-05 Max=3.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.96D-06 Max=4.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.45D-07 Max=3.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=5.33D-08 Max=5.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.33D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.27D-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 0.000295071 -0.000372691 -0.000165638 2 6 0.000548062 0.000009906 -0.000792398 3 6 0.000549093 -0.000011554 -0.000791010 4 6 0.000297133 0.000371266 -0.000167969 5 6 0.018556545 0.009841368 0.018803799 6 6 0.018575053 -0.009878317 0.018842284 7 1 0.000024444 -0.000002641 -0.000067598 8 1 0.000024714 0.000002621 -0.000067489 9 1 -0.000993750 -0.000519757 -0.000587594 10 1 -0.000995569 0.000522927 -0.000585419 11 8 -0.001074825 0.000493388 -0.000135700 12 8 -0.001076509 -0.000489284 -0.000137181 13 6 -0.000166722 -0.000005194 0.002228265 14 1 0.000509565 -0.000001910 -0.000413312 15 1 0.000160573 -0.000000994 0.000756690 16 6 -0.023046464 -0.003141782 -0.015108850 17 1 0.000202529 -0.000172184 -0.000056661 18 6 0.004681878 -0.006038396 -0.004006525 19 1 0.000551683 0.000186290 0.000827579 20 6 -0.023076408 0.003194989 -0.015144701 21 1 0.000209861 0.000173621 -0.000051443 22 6 0.004693922 0.006027246 -0.004005837 23 1 0.000550120 -0.000188919 0.000826707 ------------------------------------------------------------------- Cartesian Forces: Max 0.023076408 RMS 0.006914889 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 = 0.000015103 at pt 13 Maximum DWI gradient std dev = 0.012348137 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 = 0.31057 NET REACTION COORDINATE UP TO THIS POINT = 0.62124 # 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 -1.106346 -1.464882 -0.242356 2 6 0 -2.200001 -0.664495 0.403323 3 6 0 -2.198654 0.668639 0.403005 4 6 0 -1.103321 1.466540 -0.243141 5 6 0 0.020206 0.721616 -0.870476 6 6 0 0.019530 -0.722447 -0.869535 7 1 0 -2.991054 -1.261777 0.864143 8 1 0 -2.988489 1.267744 0.863539 9 1 0 0.467810 1.233420 -1.729166 10 1 0 0.464843 -1.235370 -1.728957 11 8 0 -1.129097 2.681113 -0.214479 12 8 0 -1.134641 -2.679346 -0.213768 13 6 0 1.080938 -0.000931 1.418423 14 1 0 1.703220 -0.002702 2.334254 15 1 0 0.037457 0.000561 1.767496 16 6 0 1.439087 1.148581 0.483287 17 1 0 1.264716 2.181610 0.748849 18 6 0 2.577633 0.686305 -0.287708 19 1 0 3.234066 1.333311 -0.843482 20 6 0 1.435262 -1.150521 0.481465 21 1 0 1.260131 -2.183384 0.747613 22 6 0 2.575719 -0.690331 -0.288515 23 1 0 3.230490 -1.338539 -0.844824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501200 0.000000 3 C 2.482245 1.333134 0.000000 4 C 2.931423 2.482324 1.501301 0.000000 5 C 2.538587 2.910873 2.558887 1.486867 0.000000 6 C 1.487333 2.559266 2.911155 2.538667 1.444064 7 H 2.194930 1.093099 2.137065 3.497617 4.001304 8 H 3.497529 2.137068 1.093096 2.195021 3.515297 9 H 3.459682 3.907276 3.460515 2.175102 1.095281 10 H 2.175153 3.460334 3.907010 3.459351 2.182770 11 O 4.146150 3.566736 2.361206 1.215184 2.364499 12 O 1.215130 2.361232 3.566726 4.146109 3.651230 13 C 3.112162 3.497900 3.497874 3.112114 2.624174 14 H 4.082958 4.404724 4.405115 4.083908 3.691540 15 H 2.737758 2.703606 2.703398 2.737358 2.734798 16 C 3.719674 4.066522 3.670144 2.663200 2.007038 17 H 4.461090 4.497107 3.795211 2.665140 2.510499 18 C 4.266305 5.012780 4.826004 3.763001 2.623223 19 H 5.199078 5.922401 5.613375 4.380764 3.271666 20 C 2.661299 3.668442 4.064584 3.717320 2.708325 21 H 2.663925 3.794479 4.496219 4.459759 3.548895 22 C 3.762932 4.825640 5.011950 4.264914 2.977066 23 H 4.380306 5.612703 5.921271 5.197347 3.814554 6 7 8 9 10 6 C 0.000000 7 H 3.515698 0.000000 8 H 4.001573 2.529522 0.000000 9 H 2.182965 4.991492 4.320799 0.000000 10 H 1.095445 4.320658 4.991204 2.468792 0.000000 11 O 3.651392 4.491846 2.572368 2.634426 4.491450 12 O 2.364656 2.572482 4.491866 4.491550 2.634239 13 C 2.623343 4.298613 4.298566 3.436112 3.436483 14 H 3.690136 5.077667 5.078304 4.423304 4.422977 15 H 2.734410 3.403149 3.402829 3.732532 3.733011 16 C 2.710354 5.057769 4.445473 2.417753 3.395055 17 H 3.550099 5.475563 4.351789 2.770322 4.295936 18 C 2.977750 6.010995 5.713594 2.613138 3.199049 19 H 3.815765 6.957197 6.452784 2.906302 3.879534 20 C 2.003184 4.444220 5.056042 3.392054 2.415550 21 H 2.507707 4.351496 5.474897 4.293805 2.768504 22 C 2.621587 5.713504 6.010133 3.196807 2.612994 23 H 3.269624 6.452447 6.956071 3.876782 2.905364 11 12 13 14 15 11 O 0.000000 12 O 5.360461 0.000000 13 C 3.839789 3.840149 0.000000 14 H 4.660570 4.659430 1.107241 0.000000 15 H 3.531916 3.532863 1.100321 1.759542 0.000000 16 C 3.071010 4.665082 1.524509 2.195745 2.220746 17 H 2.628278 5.505673 2.290325 2.734413 2.701996 18 C 4.210043 5.011392 2.371344 2.848511 3.338653 19 H 4.609708 5.965196 3.395936 3.771794 4.337251 20 C 4.662798 3.070026 1.524793 2.195931 2.220974 21 H 5.504304 2.627768 2.290240 2.732971 2.702723 22 C 5.009768 4.210527 2.371346 2.848333 3.338756 23 H 5.963299 4.609812 3.395888 3.771412 4.337380 16 17 18 19 20 16 C 0.000000 17 H 1.080776 0.000000 18 C 1.450661 2.243688 0.000000 19 H 2.239730 2.670856 1.076293 0.000000 20 C 2.299106 3.347189 2.295772 3.340748 0.000000 21 H 3.347221 4.364997 3.323074 4.335337 1.080885 22 C 2.295476 3.323086 1.376638 2.199213 1.450960 23 H 3.340474 4.335378 2.199226 2.671852 2.239919 21 22 23 21 H 0.000000 22 C 2.243555 0.000000 23 H 2.670568 1.076280 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1421229 0.9528860 0.6147324 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.3607142728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000047 0.000000 0.000049 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370401180098E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=8.90D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.25D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.15D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=9.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.34D-05 Max=2.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.52D-06 Max=4.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.65D-07 Max=1.43D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.02D-07 Max=2.27D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.07D-08 Max=4.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.79D-09 Max=9.97D-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 0.000347331 -0.000692603 0.000154239 2 6 0.000675063 0.000041973 -0.001238701 3 6 0.000676736 -0.000043301 -0.001236319 4 6 0.000347293 0.000692386 0.000153247 5 6 0.025672274 0.012495640 0.026139291 6 6 0.025679430 -0.012542192 0.026178992 7 1 0.000036913 0.000006924 -0.000076663 8 1 0.000037248 -0.000006885 -0.000076437 9 1 -0.001205281 -0.000728407 -0.000639816 10 1 -0.001207008 0.000732304 -0.000635692 11 8 -0.001643611 0.000668725 -0.000317755 12 8 -0.001646309 -0.000663239 -0.000319815 13 6 -0.000580072 -0.000007995 0.002493061 14 1 0.000796839 -0.000002846 -0.000680609 15 1 0.000236813 -0.000001529 0.001106287 16 6 -0.030787964 -0.004520137 -0.021570357 17 1 0.000208594 -0.000266078 -0.000149403 18 6 0.005647419 -0.006740310 -0.004986604 19 1 0.000820056 0.000301227 0.001219071 20 6 -0.030807499 0.004587447 -0.021602214 21 1 0.000218540 0.000269140 -0.000143041 22 6 0.005659683 0.006724977 -0.004988289 23 1 0.000817510 -0.000305220 0.001217530 ------------------------------------------------------------------- Cartesian Forces: Max 0.030807499 RMS 0.009406695 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 = 0.000017573 at pt 19 Maximum DWI gradient std dev = 0.006935023 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 = 0.31058 NET REACTION COORDINATE UP TO THIS POINT = 0.93182 # 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 -1.106118 -1.465324 -0.242131 2 6 0 -2.199615 -0.664466 0.402523 3 6 0 -2.198267 0.668610 0.402206 4 6 0 -1.103094 1.466983 -0.242914 5 6 0 0.035691 0.728901 -0.854568 6 6 0 0.035012 -0.729757 -0.853609 7 1 0 -2.990778 -1.261674 0.863615 8 1 0 -2.988211 1.267641 0.863013 9 1 0 0.460008 1.228447 -1.733676 10 1 0 0.457031 -1.230372 -1.733439 11 8 0 -1.129883 2.681420 -0.214662 12 8 0 -1.135429 -2.679650 -0.213951 13 6 0 1.080491 -0.000936 1.419712 14 1 0 1.709339 -0.002722 2.328956 15 1 0 0.039144 0.000549 1.775662 16 6 0 1.420750 1.145809 0.470079 17 1 0 1.265847 2.179946 0.747565 18 6 0 2.580830 0.682508 -0.290580 19 1 0 3.240271 1.335720 -0.834549 20 6 0 1.416922 -1.147710 0.468245 21 1 0 1.261330 -2.181703 0.746373 22 6 0 2.578922 -0.686543 -0.291388 23 1 0 3.236675 -1.340979 -0.835903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500895 0.000000 3 C 2.482264 1.333077 0.000000 4 C 2.932309 2.482342 1.500995 0.000000 5 C 2.548221 2.918620 2.563920 1.488528 0.000000 6 C 1.489007 2.564310 2.918911 2.548314 1.458659 7 H 2.194559 1.093253 2.137046 3.497617 4.009246 8 H 3.497530 2.137049 1.093249 2.194648 3.519135 9 H 3.454542 3.901289 3.455696 2.173144 1.096550 10 H 2.173163 3.455481 3.900990 3.454183 2.188308 11 O 4.146903 3.566539 2.360800 1.215061 2.362281 12 O 1.215007 2.360826 3.566528 4.146861 3.660619 13 C 3.112461 3.497719 3.497694 3.112420 2.607033 14 H 4.083686 4.407830 4.408224 4.084646 3.670313 15 H 2.744430 2.709206 2.709003 2.744046 2.729216 16 C 3.702745 4.048296 3.650974 2.642215 1.961350 17 H 4.460237 4.496572 3.795194 2.664817 2.487097 18 C 4.267214 5.014716 4.829070 3.766825 2.607291 19 H 5.204604 5.926504 5.617143 4.385439 3.261589 20 C 2.640311 3.649271 4.046353 3.700385 2.679422 21 H 2.663672 3.794519 4.495725 4.458935 3.540737 22 C 3.766756 4.828707 5.013886 4.265826 2.964571 23 H 4.384960 5.616459 5.925365 5.202872 3.811961 6 7 8 9 10 6 C 0.000000 7 H 3.519545 0.000000 8 H 4.009523 2.529316 0.000000 9 H 2.188539 4.985433 4.316775 0.000000 10 H 1.096729 4.316603 4.985111 2.458821 0.000000 11 O 3.660787 4.491503 2.571680 2.635580 4.486323 12 O 2.362451 2.571795 4.491522 4.486447 2.635370 13 C 2.606185 4.298132 4.298086 3.440965 3.441305 14 H 3.668879 5.081661 5.082302 4.425108 4.424754 15 H 2.728815 3.406679 3.406367 3.741699 3.742136 16 C 2.681449 5.041074 4.428112 2.405492 3.380900 17 H 3.541905 5.475132 4.352315 2.776920 4.294163 18 C 2.965246 6.012888 5.717288 2.622682 3.201792 19 H 3.813167 6.961048 6.456031 2.924004 3.890920 20 C 1.957462 4.426864 5.039342 3.377908 2.403255 21 H 2.484340 4.352082 5.474503 4.292072 2.775139 22 C 2.605656 5.717199 6.012026 3.199559 2.622534 23 H 3.259532 6.455681 6.959915 3.888165 2.923050 11 12 13 14 15 11 O 0.000000 12 O 5.361073 0.000000 13 C 3.840829 3.841181 0.000000 14 H 4.662166 4.661011 1.105521 0.000000 15 H 3.537666 3.538595 1.100503 1.759459 0.000000 16 C 3.054946 4.651461 1.527286 2.204049 2.219235 17 H 2.629996 5.505117 2.289625 2.731578 2.703989 18 C 4.215543 5.012041 2.375544 2.844469 3.345831 19 H 4.614478 5.971188 3.396025 3.760710 4.340863 20 C 4.649173 3.053969 1.527601 2.204257 2.219484 21 H 5.503767 2.629568 2.289505 2.730061 2.704699 22 C 5.010419 4.216026 2.375546 2.844290 3.345932 23 H 5.969292 4.614559 3.395974 3.760321 4.340987 16 17 18 19 20 16 C 0.000000 17 H 1.081865 0.000000 18 C 1.462544 2.247053 0.000000 19 H 2.246948 2.667236 1.075849 0.000000 20 C 2.293523 3.342774 2.297867 3.345041 0.000000 21 H 3.342767 4.361651 3.319647 4.334488 1.081991 22 C 2.297544 3.319691 1.369052 2.195895 1.462861 23 H 3.344740 4.334564 2.195907 2.676702 2.247144 21 22 23 21 H 0.000000 22 C 2.246887 0.000000 23 H 2.666909 1.075835 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1443102 0.9558602 0.6152879 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.6269238782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000076 0.000000 0.000082 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.293125689753E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.05D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.24D-03 Max=2.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.96D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=1.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.01D-06 Max=3.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.13D-07 Max=1.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.58D-07 Max=1.48D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.21D-08 Max=3.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.27D-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 0.000505727 -0.001005789 0.000748821 2 6 0.000728799 0.000076884 -0.001697688 3 6 0.000730560 -0.000077433 -0.001694782 4 6 0.000502106 0.001008019 0.000750726 5 6 0.030366782 0.013539628 0.031193841 6 6 0.030341716 -0.013585245 0.031214471 7 1 0.000047011 0.000019024 -0.000080055 8 1 0.000047323 -0.000018966 -0.000079689 9 1 -0.001216464 -0.000895344 -0.000489510 10 1 -0.001217129 0.000899021 -0.000484191 11 8 -0.002185972 0.000756320 -0.000592624 12 8 -0.002189211 -0.000749787 -0.000594985 13 6 -0.001173224 -0.000010421 0.002048433 14 1 0.001069990 -0.000003237 -0.000986297 15 1 0.000323289 -0.000002338 0.001390613 16 6 -0.035157883 -0.005509335 -0.026304197 17 1 0.000146724 -0.000373882 -0.000294388 18 6 0.005642445 -0.006210367 -0.005274682 19 1 0.001011696 0.000389672 0.001552167 20 6 -0.035142292 0.005579265 -0.026309409 21 1 0.000157441 0.000377097 -0.000287939 22 6 0.005652180 0.006192001 -0.005278465 23 1 0.001008386 -0.000394787 0.001549828 ------------------------------------------------------------------- Cartesian Forces: Max 0.035157883 RMS 0.010977846 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 = 0.000015336 at pt 45 Maximum DWI gradient std dev = 0.004644325 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 = 0.31058 NET REACTION COORDINATE UP TO THIS POINT = 1.24241 # 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 -1.105807 -1.465872 -0.241589 2 6 0 -2.199253 -0.664423 0.401581 3 6 0 -2.197905 0.668566 0.401265 4 6 0 -1.102786 1.467532 -0.242371 5 6 0 0.051364 0.735620 -0.838311 6 6 0 0.050662 -0.736497 -0.837350 7 1 0 -2.990484 -1.261517 0.863123 8 1 0 -2.987916 1.267485 0.862523 9 1 0 0.453344 1.223105 -1.736389 10 1 0 0.450365 -1.225010 -1.736120 11 8 0 -1.130782 2.681713 -0.214941 12 8 0 -1.136329 -2.679941 -0.214231 13 6 0 1.079776 -0.000941 1.420514 14 1 0 1.716365 -0.002740 2.322362 15 1 0 0.041203 0.000532 1.784466 16 6 0 1.402848 1.142924 0.456301 17 1 0 1.266391 2.177766 0.745460 18 6 0 2.583509 0.679577 -0.293165 19 1 0 3.246717 1.338299 -0.824751 20 6 0 1.399040 -1.144791 0.454475 21 1 0 1.261937 -2.179508 0.744307 22 6 0 2.581606 -0.683622 -0.293975 23 1 0 3.243100 -1.343589 -0.826121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500537 0.000000 3 C 2.482290 1.332989 0.000000 4 C 2.933406 2.482367 1.500633 0.000000 5 C 2.557672 2.926214 2.569096 1.490940 0.000000 6 C 1.491422 2.569487 2.926504 2.557770 1.472117 7 H 2.194118 1.093430 2.136987 3.497604 4.016998 8 H 3.497519 2.136990 1.093426 2.194203 3.523200 9 H 3.449054 3.894861 3.450536 2.171031 1.098077 10 H 2.171015 3.450289 3.894532 3.448673 2.193019 11 O 4.147745 3.566280 2.360344 1.214813 2.360792 12 O 1.214761 2.360370 3.566269 4.147704 3.669625 13 C 3.112134 3.497208 3.497184 3.112102 2.588908 14 H 4.084025 4.411269 4.411664 4.084994 3.647912 15 H 2.751522 2.715544 2.715348 2.751158 2.723861 16 C 3.685949 4.030463 3.632281 2.621396 1.915314 17 H 4.458440 4.495217 3.794404 2.663314 2.462602 18 C 4.268098 5.016355 4.831591 3.769910 2.590769 19 H 5.210366 5.930714 5.620993 4.390222 3.251721 20 C 2.619515 3.630601 4.028537 3.683607 2.650183 21 H 2.662232 3.793782 4.494408 4.457168 3.531025 22 C 3.769838 4.831230 5.015525 4.266717 2.951724 23 H 4.389718 5.620296 5.929568 5.208637 3.809257 6 7 8 9 10 6 C 0.000000 7 H 3.523609 0.000000 8 H 4.017272 2.529004 0.000000 9 H 2.193277 4.979032 4.312607 0.000000 10 H 1.098269 4.312405 4.978680 2.448117 0.000000 11 O 3.669791 4.491077 2.570975 2.636626 4.480680 12 O 2.360974 2.571091 4.491097 4.480825 2.636393 13 C 2.588062 4.297296 4.297252 3.443362 3.443666 14 H 3.646470 5.086092 5.086734 4.423955 4.423571 15 H 2.723457 3.410684 3.410382 3.749795 3.750186 16 C 2.652199 5.024759 4.411274 2.390790 3.364676 17 H 3.532168 5.473893 4.352177 2.780647 4.289875 18 C 2.952408 6.014502 5.720317 2.629814 3.203103 19 H 3.810473 6.964958 6.459300 2.940627 3.901376 20 C 1.911449 4.410050 5.023043 3.361719 2.388540 21 H 2.459899 4.352000 5.473297 4.287826 2.778891 22 C 2.589156 5.720229 6.013641 3.200885 2.629652 23 H 3.249669 6.458935 6.963820 3.898621 2.939648 11 12 13 14 15 11 O 0.000000 12 O 5.361657 0.000000 13 C 3.841603 3.841946 0.000000 14 H 4.663737 4.662572 1.103893 0.000000 15 H 3.543996 3.544899 1.100499 1.759407 0.000000 16 C 3.039362 4.638031 1.530526 2.212018 2.218819 17 H 2.631116 5.503761 2.288513 2.728315 2.705729 18 C 4.220264 5.012961 2.379288 2.838746 3.352756 19 H 4.619430 5.977464 3.395646 3.747624 4.344301 20 C 4.635758 3.038412 1.530867 2.212234 2.219091 21 H 5.502429 2.630762 2.288359 2.726735 2.706418 22 C 5.011342 4.220745 2.379289 2.838567 3.352855 23 H 5.975571 4.619485 3.395591 3.747231 4.344419 16 17 18 19 20 16 C 0.000000 17 H 1.083112 0.000000 18 C 1.473211 2.249025 0.000000 19 H 2.253690 2.663073 1.075334 0.000000 20 C 2.287719 3.337912 2.300054 3.349039 0.000000 21 H 3.337867 4.357277 3.316212 4.333158 1.083254 22 C 2.299707 3.316287 1.363200 2.193686 1.473539 23 H 3.348713 4.333266 2.193696 2.681891 2.253886 21 22 23 21 H 0.000000 22 C 2.248829 0.000000 23 H 2.662707 1.075319 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1466427 0.9589480 0.6158368 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.9209388225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000106 0.000000 0.000113 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.206883594150E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.06D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=2.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.79D-04 Max=3.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.84D-05 Max=7.46D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.68D-07 Max=7.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.28D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.56D-08 Max=3.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.31D-09 Max=5.67D-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 0.000784405 -0.001248104 0.001486221 2 6 0.000738265 0.000109344 -0.002140247 3 6 0.000739673 -0.000108899 -0.002137497 4 6 0.000777645 0.001253063 0.001492283 5 6 0.032931475 0.013497933 0.034292872 6 6 0.032859023 -0.013532881 0.034276630 7 1 0.000053054 0.000031121 -0.000086611 8 1 0.000053279 -0.000031060 -0.000086142 9 1 -0.001096363 -0.001011426 -0.000232166 10 1 -0.001096044 0.001014713 -0.000226673 11 8 -0.002686000 0.000802770 -0.000928585 12 8 -0.002688991 -0.000794921 -0.000930895 13 6 -0.001792010 -0.000012371 0.001114502 14 1 0.001311903 -0.000002894 -0.001297597 15 1 0.000413542 -0.000003376 0.001603956 16 6 -0.036925403 -0.006100146 -0.029356897 17 1 0.000050797 -0.000466302 -0.000456120 18 6 0.005051087 -0.005181864 -0.005126495 19 1 0.001129859 0.000449400 0.001819937 20 6 -0.036856087 0.006161154 -0.029315700 21 1 0.000061614 0.000468792 -0.000449862 22 6 0.005059151 0.005161265 -0.005131686 23 1 0.001126123 -0.000455311 0.001816770 ------------------------------------------------------------------- Cartesian Forces: Max 0.036925403 RMS 0.011806413 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 = 0.000012316 at pt 45 Maximum DWI gradient std dev = 0.003238144 at pt 35 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 = 0.31059 NET REACTION COORDINATE UP TO THIS POINT = 1.55300 # 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 -1.105359 -1.466494 -0.240709 2 6 0 -2.198909 -0.664366 0.400480 3 6 0 -2.197560 0.668510 0.400166 4 6 0 -1.102342 1.468158 -0.241487 5 6 0 0.067117 0.741842 -0.821721 6 6 0 0.066369 -0.742732 -0.820778 7 1 0 -2.990186 -1.261307 0.862594 8 1 0 -2.987617 1.267276 0.861998 9 1 0 0.447846 1.217454 -1.737356 10 1 0 0.444869 -1.219341 -1.737058 11 8 0 -1.131809 2.682004 -0.215332 12 8 0 -1.137357 -2.680229 -0.214623 13 6 0 1.078815 -0.000948 1.420767 14 1 0 1.724329 -0.002753 2.314380 15 1 0 0.043671 0.000510 1.793877 16 6 0 1.385396 1.139980 0.442063 17 1 0 1.266362 2.175198 0.742551 18 6 0 2.585706 0.677320 -0.295499 19 1 0 3.253354 1.341017 -0.814062 20 6 0 1.381635 -1.141822 0.440269 21 1 0 1.261968 -2.176931 0.741434 22 6 0 2.583807 -0.681375 -0.296311 23 1 0 3.249715 -1.346342 -0.815452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500128 0.000000 3 C 2.482311 1.332877 0.000000 4 C 2.934654 2.482386 1.500220 0.000000 5 C 2.566910 2.933611 2.574325 1.493935 0.000000 6 C 1.494409 2.574703 2.933885 2.567002 1.484575 7 H 2.193616 1.093621 2.136888 3.497561 4.024504 8 H 3.497478 2.136890 1.093617 2.193694 3.527377 9 H 3.443251 3.888046 3.445071 2.168769 1.099795 10 H 2.168721 3.444797 3.887691 3.442855 2.196993 11 O 4.148660 3.565967 2.359835 1.214485 2.359949 12 O 1.214436 2.359861 3.565957 4.148622 3.678301 13 C 3.111101 3.496367 3.496346 3.111078 2.569829 14 H 4.083890 4.415036 4.415431 4.084863 3.624349 15 H 2.758970 2.722643 2.722457 2.758631 2.718727 16 C 3.669298 4.013058 3.614086 2.600727 1.869097 17 H 4.455759 4.493133 3.792900 2.660638 2.437138 18 C 4.268829 5.017673 4.833597 3.772272 2.573783 19 H 5.216247 5.934968 5.624863 4.395008 3.242094 20 C 2.598901 3.612457 4.011179 3.667006 2.620834 21 H 2.659617 3.792331 4.492364 4.454523 3.519994 22 C 3.772195 4.833237 5.016846 4.267458 2.938594 23 H 4.394479 5.624152 5.933816 5.214523 3.806505 6 7 8 9 10 6 C 0.000000 7 H 3.527774 0.000000 8 H 4.024760 2.528584 0.000000 9 H 2.197264 4.972330 4.308309 0.000000 10 H 1.099995 4.308080 4.971953 2.436797 0.000000 11 O 3.678453 4.490567 2.570237 2.637570 4.474602 12 O 2.360143 2.570352 4.490586 4.474765 2.637317 13 C 2.569010 4.296141 4.296101 3.443307 3.443578 14 H 3.622929 5.091001 5.091643 4.419829 4.419419 15 H 2.718335 3.415225 3.414938 3.756850 3.757194 16 C 2.622824 5.008867 4.394974 2.373788 3.346574 17 H 3.521122 5.471945 4.351428 2.781579 4.283248 18 C 2.939307 6.015814 5.722742 2.634605 3.202905 19 H 3.807746 6.968864 6.462533 2.956115 3.910875 20 C 1.865325 4.393798 5.007192 3.343681 2.371560 21 H 2.434520 4.351306 5.471386 4.281244 2.779848 22 C 2.572222 5.722655 6.014955 3.200702 2.634429 23 H 3.240072 6.462154 6.967722 3.908124 2.955106 11 12 13 14 15 11 O 0.000000 12 O 5.362236 0.000000 13 C 3.842123 3.842456 0.000000 14 H 4.665286 4.664116 1.102378 0.000000 15 H 3.550928 3.551797 1.100335 1.759416 0.000000 16 C 3.024290 4.624880 1.534135 2.219524 2.219464 17 H 2.631657 5.501747 2.287086 2.724675 2.707310 18 C 4.224346 5.014068 2.382506 2.831243 3.359391 19 H 4.624542 5.983986 3.394694 3.732397 4.347456 20 C 4.622647 3.023393 1.534494 2.219732 2.219758 21 H 5.500438 2.631371 2.286907 2.723048 2.707976 22 C 5.012453 4.224826 2.382507 2.831067 3.359486 23 H 5.982096 4.624571 3.394638 3.732008 4.347566 16 17 18 19 20 16 C 0.000000 17 H 1.084500 0.000000 18 C 1.482833 2.249857 0.000000 19 H 2.259985 2.658391 1.074782 0.000000 20 C 2.281806 3.332760 2.302264 3.352785 0.000000 21 H 3.332680 4.352132 3.312742 4.331413 1.084652 22 C 2.301895 3.312840 1.358697 2.192357 1.483165 23 H 3.352436 4.331548 2.192366 2.687361 2.260174 21 22 23 21 H 0.000000 22 C 2.249635 0.000000 23 H 2.657990 1.074766 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1491151 0.9621426 0.6163780 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.2425913581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000136 0.000000 0.000141 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.116640140764E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=2.70D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.64D-04 Max=4.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.59D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.22D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.52D-07 Max=6.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.04D-07 Max=1.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.08D-08 Max=3.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.15D-09 Max=4.39D-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 0.001147567 -0.001401439 0.002265080 2 6 0.000726047 0.000135476 -0.002541716 3 6 0.000726875 -0.000134011 -0.002539886 4 6 0.001139334 0.001409043 0.002276323 5 6 0.033652117 0.012829014 0.035701273 6 6 0.033522188 -0.012844662 0.035633891 7 1 0.000053229 0.000041946 -0.000102631 8 1 0.000053326 -0.000041882 -0.000102143 9 1 -0.000907419 -0.001077297 0.000054977 10 1 -0.000906644 0.001080447 0.000059278 11 8 -0.003130063 0.000834620 -0.001297577 12 8 -0.003131845 -0.000824863 -0.001299413 13 6 -0.002314121 -0.000013877 -0.000074745 14 1 0.001507540 -0.000001693 -0.001583935 15 1 0.000500884 -0.000004610 0.001741486 16 6 -0.036727662 -0.006274365 -0.030816265 17 1 -0.000048277 -0.000524595 -0.000604044 18 6 0.004194592 -0.004094682 -0.004747086 19 1 0.001185485 0.000482032 0.002022025 20 6 -0.036591240 0.006316123 -0.030712917 21 1 -0.000037401 0.000525489 -0.000597660 22 6 0.004203684 0.004072199 -0.004752344 23 1 0.001181804 -0.000488413 0.002018030 ------------------------------------------------------------------- Cartesian Forces: Max 0.036727662 RMS 0.012032124 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 = 0.000010275 at pt 67 Maximum DWI gradient std dev = 0.002377138 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 = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 1.86360 # 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 -1.104731 -1.467175 -0.239464 2 6 0 -2.198572 -0.664299 0.399201 3 6 0 -2.197224 0.668443 0.398887 4 6 0 -1.101717 1.468843 -0.240234 5 6 0 0.082850 0.747657 -0.804807 6 6 0 0.082027 -0.748549 -0.803909 7 1 0 -2.989908 -1.261043 0.861941 8 1 0 -2.987339 1.267012 0.861347 9 1 0 0.443464 1.211529 -1.736701 10 1 0 0.440489 -1.213397 -1.736384 11 8 0 -1.132985 2.682305 -0.215857 12 8 0 -1.138533 -2.680526 -0.215148 13 6 0 1.077643 -0.000955 1.420433 14 1 0 1.733268 -0.002757 2.304921 15 1 0 0.046605 0.000480 1.803868 16 6 0 1.368396 1.137045 0.427466 17 1 0 1.265827 2.172378 0.738884 18 6 0 2.587473 0.675569 -0.297623 19 1 0 3.260169 1.343856 -0.802407 20 6 0 1.364717 -1.138874 0.425737 21 1 0 1.261495 -2.174113 0.737805 22 6 0 2.585580 -0.679636 -0.298437 23 1 0 3.256510 -1.349217 -0.803821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499664 0.000000 3 C 2.482317 1.332743 0.000000 4 C 2.936020 2.482391 1.499750 0.000000 5 C 2.575936 2.940773 2.579514 1.497348 0.000000 6 C 1.497804 2.579865 2.941015 2.576006 1.496207 7 H 2.193052 1.093821 2.136747 3.497476 4.031721 8 H 3.497396 2.136749 1.093817 2.193123 3.531552 9 H 3.437162 3.880872 3.439318 2.166381 1.101656 10 H 2.166305 3.439022 3.880494 3.436753 2.200335 11 O 4.149644 3.565604 2.359270 1.214110 2.359657 12 O 1.214066 2.359297 3.565595 4.149609 3.686722 13 C 3.109311 3.495215 3.495197 3.109298 2.549848 14 H 4.083216 4.419138 4.419530 4.084185 3.599640 15 H 2.766729 2.730539 2.730369 2.766422 2.713812 16 C 3.652823 3.996111 3.596394 2.580188 1.822840 17 H 4.452309 4.490455 3.790796 2.656859 2.410860 18 C 4.269321 5.018669 4.835131 3.773950 2.556475 19 H 5.222178 5.939226 5.628714 4.399739 3.232771 20 C 2.578458 3.594851 3.994313 3.650617 2.591606 21 H 2.655906 3.790284 4.489736 4.451119 3.507933 22 C 3.773869 4.834775 5.017847 4.267963 2.925274 23 H 4.399185 5.627992 5.938070 5.220463 3.803814 6 7 8 9 10 6 C 0.000000 7 H 3.531925 0.000000 8 H 4.031944 2.528057 0.000000 9 H 2.200600 4.965340 4.303875 0.000000 10 H 1.101856 4.303625 4.964941 2.424927 0.000000 11 O 3.686844 4.489968 2.569446 2.638435 4.468144 12 O 2.359861 2.569561 4.489987 4.468325 2.638169 13 C 2.549088 4.294730 4.294694 3.440900 3.441144 14 H 3.598282 5.096456 5.097092 4.412799 4.412377 15 H 2.713449 3.420392 3.420126 3.762947 3.763247 16 C 2.593549 4.993437 4.379220 2.354711 3.326836 17 H 3.509047 5.469443 4.350184 2.779934 4.274530 18 C 2.926038 6.016829 5.724643 2.637228 3.201213 19 H 3.805095 6.972733 6.465704 2.970562 3.919496 20 C 1.819252 4.378123 4.991837 3.324040 2.352556 21 H 2.408373 4.350119 5.468930 4.272578 2.778243 22 C 2.555001 5.724559 6.015975 3.199026 2.637045 23 H 3.230812 6.465313 6.971592 3.916748 2.969528 11 12 13 14 15 11 O 0.000000 12 O 5.362835 0.000000 13 C 3.842422 3.842742 0.000000 14 H 4.666829 4.665666 1.100985 0.000000 15 H 3.558498 3.559323 1.100029 1.759516 0.000000 16 C 3.009751 4.612104 1.538039 2.226459 2.221125 17 H 2.631701 5.499255 2.285454 2.720697 2.708844 18 C 4.227940 5.015306 2.385160 2.821884 3.365712 19 H 4.629825 5.990751 3.393074 3.714873 4.350209 20 C 4.609942 3.008934 1.538405 2.226640 2.221439 21 H 5.497982 2.631484 2.285257 2.719046 2.709484 22 C 5.013700 4.228417 2.385161 2.821715 3.365804 23 H 5.988868 4.629829 3.393019 3.714498 4.350312 16 17 18 19 20 16 C 0.000000 17 H 1.086009 0.000000 18 C 1.491597 2.249785 0.000000 19 H 2.265869 2.653192 1.074213 0.000000 20 C 2.275923 3.327496 2.304471 3.356341 0.000000 21 H 3.327388 4.346494 3.309232 4.329325 1.086168 22 C 2.304084 3.309346 1.355207 2.191706 1.491923 23 H 3.355971 4.329480 2.191713 2.693076 2.266040 21 22 23 21 H 0.000000 22 C 2.249547 0.000000 23 H 2.652762 1.074197 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1517115 0.9654307 0.6169059 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.5904009319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000167 -0.000001 0.000166 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.265886215601E-02 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=8.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.51D-04 Max=4.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=8.33D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.48D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.79D-07 Max=5.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=8.62D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.74D-08 Max=2.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-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 0.001543892 -0.001476349 0.003016314 2 6 0.000704736 0.000153685 -0.002881599 3 6 0.000704993 -0.000151269 -0.002881519 4 6 0.001536133 0.001486644 0.003033999 5 6 0.032690888 0.011783557 0.035527707 6 6 0.032498949 -0.011773165 0.035400068 7 1 0.000045691 0.000050952 -0.000131627 8 1 0.000045649 -0.000050852 -0.000131241 9 1 -0.000696000 -0.001096069 0.000319339 10 1 -0.000695522 0.001099686 0.000321121 11 8 -0.003509426 0.000865940 -0.001676457 12 8 -0.003508954 -0.000853467 -0.001677291 13 6 -0.002659120 -0.000015013 -0.001328243 14 1 0.001645400 0.000000441 -0.001820688 15 1 0.000580529 -0.000005981 0.001799930 16 6 -0.034905719 -0.006017295 -0.030720742 17 1 -0.000129163 -0.000539322 -0.000717160 18 6 0.003265881 -0.003123752 -0.004251250 19 1 0.001188526 0.000489701 0.002156922 20 6 -0.034694416 0.006031036 -0.030545040 21 1 -0.000117987 0.000537826 -0.000710078 22 6 0.003279554 0.003099240 -0.004254643 23 1 0.001185486 -0.000496172 0.002152178 ------------------------------------------------------------------- Cartesian Forces: Max 0.035527707 RMS 0.011720927 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= -0.0004398490 Current lowest Hessian eigenvalue = 0.0001162774 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009515 at pt 29 Maximum DWI gradient std dev = 0.001927821 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 = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 2.17420 # 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 -1.103880 -1.467912 -0.237804 2 6 0 -2.198232 -0.664221 0.397712 3 6 0 -2.196883 0.668367 0.397398 4 6 0 -1.100870 1.469586 -0.238565 5 6 0 0.098462 0.753156 -0.787564 6 6 0 0.097529 -0.754036 -0.786745 7 1 0 -2.989690 -1.260721 0.861044 8 1 0 -2.987121 1.266690 0.860452 9 1 0 0.440089 1.205326 -1.734571 10 1 0 0.437112 -1.207168 -1.734252 11 8 0 -1.134344 2.682634 -0.216546 12 8 0 -1.139891 -2.680850 -0.215838 13 6 0 1.076301 -0.000962 1.419474 14 1 0 1.743272 -0.002746 2.293850 15 1 0 0.050095 0.000441 1.814446 16 6 0 1.351859 1.134204 0.412602 17 1 0 1.264885 2.169450 0.734510 18 6 0 2.588865 0.674190 -0.299582 19 1 0 3.267200 1.346816 -0.789625 20 6 0 1.348303 -1.136033 0.410978 21 1 0 1.260620 -2.171201 0.733475 22 6 0 2.586980 -0.678270 -0.300397 23 1 0 3.263526 -1.352214 -0.791069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499135 0.000000 3 C 2.482302 1.332589 0.000000 4 C 2.937499 2.482375 1.499215 0.000000 5 C 2.584764 2.947650 2.584557 1.501022 0.000000 6 C 1.501445 2.584864 2.947838 2.584793 1.507192 7 H 2.192413 1.094026 2.136560 3.497335 4.038600 8 H 3.497258 2.136561 1.094023 2.192475 3.535604 9 H 3.430794 3.873316 3.433255 2.163891 1.103625 10 H 2.163792 3.432943 3.872918 3.430375 2.203127 11 O 4.150711 3.565194 2.358641 1.213710 2.359821 12 O 1.213671 2.358669 3.565185 4.150681 3.694968 13 C 3.106718 3.493776 3.493762 3.106714 2.529008 14 H 4.081942 4.423612 4.423996 4.082894 3.573780 15 H 2.774788 2.739322 2.739172 2.774520 2.709129 16 C 3.636576 3.979661 3.579219 2.559761 1.776683 17 H 4.448240 4.487349 3.788236 2.652070 2.383933 18 C 4.269517 5.019348 4.836238 3.774985 2.538989 19 H 5.228148 5.943483 5.632541 4.404404 3.223870 20 C 2.558176 3.577806 3.977988 3.634502 2.562742 21 H 2.651200 3.787794 4.486694 4.447114 3.495145 22 C 3.774904 4.835888 5.018535 4.268178 2.911878 23 H 4.403830 5.631815 5.942329 5.226449 3.801346 6 7 8 9 10 6 C 0.000000 7 H 3.535938 0.000000 8 H 4.038769 2.527412 0.000000 9 H 2.203365 4.958022 4.299265 0.000000 10 H 1.103818 4.299000 4.957603 2.412495 0.000000 11 O 3.695042 4.489271 2.568580 2.639257 4.461329 12 O 2.360033 2.568695 4.489290 4.461530 2.638988 13 C 2.528343 4.293147 4.293116 3.436262 3.436492 14 H 3.572530 5.102583 5.103207 4.402942 4.402532 15 H 2.708816 3.426338 3.426102 3.768205 3.768469 16 C 2.564610 4.978535 4.364043 2.333824 3.305716 17 H 3.496241 5.466578 4.348608 2.776001 4.263981 18 C 2.912715 6.017574 5.726111 2.637904 3.198097 19 H 3.802683 6.976577 6.468826 2.984208 3.927410 20 C 1.773387 4.363059 4.977048 3.303059 2.331810 21 H 2.381640 4.348607 5.466125 4.262096 2.774383 22 C 2.537645 5.726032 6.016730 3.195924 2.637727 23 H 3.222014 6.468428 6.975441 3.924666 2.983161 11 12 13 14 15 11 O 0.000000 12 O 5.363486 0.000000 13 C 3.842551 3.842856 0.000000 14 H 4.668407 4.667269 1.099721 0.000000 15 H 3.566789 3.567553 1.099592 1.759740 0.000000 16 C 2.995775 4.599825 1.542182 2.232701 2.223775 17 H 2.631380 5.496500 2.283731 2.716400 2.710457 18 C 4.231196 5.016665 2.387223 2.810544 3.371707 19 H 4.635344 5.997814 3.390673 3.694792 4.352434 20 C 4.597776 2.995073 1.542542 2.232833 2.224105 21 H 5.495280 2.631234 2.283529 2.714759 2.711070 22 C 5.015073 4.231672 2.387227 2.810390 3.371794 23 H 5.995943 4.635326 3.390625 3.694450 4.352531 16 17 18 19 20 16 C 0.000000 17 H 1.087623 0.000000 18 C 1.499667 2.249015 0.000000 19 H 2.271362 2.647448 1.073641 0.000000 20 C 2.270240 3.322326 2.306686 3.359785 0.000000 21 H 3.322196 4.340653 3.305706 4.326966 1.087780 22 C 2.306285 3.305824 1.352462 2.191578 1.499974 23 H 3.359400 4.327132 2.191584 2.699032 2.271504 21 22 23 21 H 0.000000 22 C 2.248770 0.000000 23 H 2.647000 1.073627 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1544081 0.9687955 0.6174092 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.9620340054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000199 -0.000001 0.000188 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.593427885485E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=8.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.42D-04 Max=4.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.43D-05 Max=8.40D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=3.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=5.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=7.85D-08 Max=7.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.48D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.19D-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 0.001917244 -0.001493997 0.003687643 2 6 0.000677364 0.000163218 -0.003139353 3 6 0.000677294 -0.000159970 -0.003141794 4 6 0.001912077 0.001507267 0.003713055 5 6 0.030090778 0.010456496 0.033745900 6 6 0.029841141 -0.010416093 0.033557033 7 1 0.000028360 0.000058150 -0.000175301 8 1 0.000028179 -0.000057963 -0.000175167 9 1 -0.000495586 -0.001069672 0.000525549 10 1 -0.000496128 0.001074585 0.000523776 11 8 -0.003817762 0.000906708 -0.002044458 12 8 -0.003813909 -0.000890555 -0.002043689 13 6 -0.002765785 -0.000015957 -0.002493968 14 1 0.001715364 0.000003505 -0.001984834 15 1 0.000648108 -0.000007423 0.001775606 16 6 -0.031573157 -0.005316010 -0.029037938 17 1 -0.000178073 -0.000505874 -0.000780642 18 6 0.002373477 -0.002306818 -0.003691482 19 1 0.001145611 0.000473203 0.002218339 20 6 -0.031287919 0.005295302 -0.028788435 21 1 -0.000166276 0.000501446 -0.000772261 22 6 0.002395662 0.002279802 -0.003690598 23 1 0.001143937 -0.000479350 0.002213018 ------------------------------------------------------------------- Cartesian Forces: Max 0.033745900 RMS 0.010883618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009847 at pt 29 Maximum DWI gradient std dev = 0.001795728 at pt 71 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 = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 2.48481 # 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 -1.102758 -1.468724 -0.235640 2 6 0 -2.197874 -0.664132 0.395957 3 6 0 -2.196526 0.668280 0.395641 4 6 0 -1.099750 1.470407 -0.236383 5 6 0 0.113830 0.758423 -0.769964 6 6 0 0.112749 -0.759272 -0.769263 7 1 0 -2.989602 -1.260323 0.859720 8 1 0 -2.987035 1.266295 0.859127 9 1 0 0.437554 1.198789 -1.731109 10 1 0 0.434567 -1.200591 -1.730811 11 8 0 -1.135955 2.683017 -0.217452 12 8 0 -1.141499 -2.681226 -0.216742 13 6 0 1.074841 -0.000971 1.417828 14 1 0 1.754547 -0.002712 2.280917 15 1 0 0.054300 0.000388 1.825687 16 6 0 1.335835 1.131568 0.397557 17 1 0 1.263663 2.166577 0.729461 18 6 0 2.589934 0.673084 -0.301421 19 1 0 3.274568 1.349915 -0.775415 20 6 0 1.332452 -1.133419 0.396087 21 1 0 1.259478 -2.168366 0.728486 22 6 0 2.588065 -0.677179 -0.302234 23 1 0 3.270888 -1.355350 -0.776894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498520 0.000000 3 C 2.482263 1.332414 0.000000 4 C 2.939133 2.482336 1.498592 0.000000 5 C 2.593410 2.954152 2.589306 1.504794 0.000000 6 C 1.505169 2.589550 2.954260 2.593372 1.517695 7 H 2.191672 1.094236 2.136317 3.497124 4.045059 8 H 3.497048 2.136317 1.094233 2.191724 3.539384 9 H 3.424123 3.865278 3.426789 2.161315 1.105676 10 H 2.161203 3.426467 3.864858 3.423693 2.205410 11 O 4.151914 3.564738 2.357935 1.213298 2.360359 12 O 1.213267 2.357964 3.564728 4.151889 3.703119 13 C 3.103255 3.492087 3.492077 3.103259 2.507320 14 H 4.080005 4.428565 4.428935 4.080917 3.546710 15 H 2.783189 2.749183 2.749060 2.782970 2.704730 16 C 3.620662 3.963791 3.562612 2.539442 1.730791 17 H 4.443735 4.484014 3.785397 2.646361 2.356542 18 C 4.269385 5.019721 4.836953 3.775410 2.521489 19 H 5.234220 5.947783 5.636387 4.409050 3.215611 20 C 2.538062 3.561381 3.962298 3.618775 2.534518 21 H 2.645599 3.785047 4.483448 4.442702 3.481947 22 C 3.775335 4.836616 5.018924 4.268072 2.898545 23 H 4.408468 5.635666 5.946640 5.232545 3.799355 6 7 8 9 10 6 C 0.000000 7 H 3.539664 0.000000 8 H 4.045150 2.526619 0.000000 9 H 2.205595 4.950256 4.294379 0.000000 10 H 1.105850 4.294107 4.949815 2.399382 0.000000 11 O 3.703122 4.488457 2.567611 2.640080 4.454123 12 O 2.360577 2.567727 4.488476 4.454350 2.639823 13 C 2.506793 4.291521 4.291497 3.429485 3.429718 14 H 3.545629 5.109632 5.110231 4.390265 4.389900 15 H 2.704490 3.433341 3.433144 3.772777 3.773014 16 C 2.536273 4.964287 4.349529 2.311416 3.283474 17 H 3.483011 5.463595 4.346925 2.770104 4.251842 18 C 2.899477 6.018101 5.727247 2.636876 3.193653 19 H 3.800764 6.980461 6.471970 2.997472 3.934904 20 C 1.727919 4.348703 4.962963 3.281006 2.309633 21 H 2.354525 4.347004 5.463226 4.250047 2.768612 22 C 2.520327 5.727178 6.017274 3.191495 2.636731 23 H 3.213909 6.471575 6.979340 3.932167 2.996436 11 12 13 14 15 11 O 0.000000 12 O 5.364246 0.000000 13 C 3.842597 3.842883 0.000000 14 H 4.670116 4.669028 1.098602 0.000000 15 H 3.575978 3.576661 1.099025 1.760137 0.000000 16 C 2.982444 4.588239 1.546517 2.238069 2.227432 17 H 2.630878 5.493750 2.282053 2.711788 2.712313 18 C 4.234280 5.018183 2.388655 2.796970 3.377358 19 H 4.641249 6.005319 3.387330 3.671679 4.353973 20 C 4.586354 2.981896 1.546853 2.238134 2.227767 21 H 5.492615 2.630812 2.281859 2.710202 2.712895 22 C 5.016615 4.234756 2.388664 2.796842 3.377441 23 H 6.003470 4.641215 3.387295 3.671393 4.354066 16 17 18 19 20 16 C 0.000000 17 H 1.089317 0.000000 18 C 1.507164 2.247717 0.000000 19 H 2.276450 2.641084 1.073076 0.000000 20 C 2.264990 3.317505 2.308946 3.363209 0.000000 21 H 3.317365 4.334945 3.302221 4.324420 1.089463 22 C 2.308539 3.302330 1.350265 2.191871 1.507438 23 H 3.362815 4.324584 2.191876 2.705268 2.276548 21 22 23 21 H 0.000000 22 C 2.247480 0.000000 23 H 2.640632 1.073064 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1571740 0.9722150 0.6178680 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.3542798719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000235 -0.000001 0.000209 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137154622835E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=9.28D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=4.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.20D-05 Max=8.27D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.38D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=3.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=7.67D-08 Max=7.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.29D-08 Max=2.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=1.95D-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 0.002204591 -0.001477067 0.004226769 2 6 0.000637195 0.000162974 -0.003288611 3 6 0.000637228 -0.000158993 -0.003294093 4 6 0.002203770 0.001493917 0.004261063 5 6 0.025808139 0.008846490 0.030229129 6 6 0.025519240 -0.008776875 0.029991690 7 1 -0.000001547 0.000063916 -0.000234239 8 1 -0.000001855 -0.000063581 -0.000234507 9 1 -0.000331184 -0.000996877 0.000648111 10 1 -0.000333177 0.001003984 0.000642398 11 8 -0.004047103 0.000967339 -0.002379133 12 8 -0.004038709 -0.000946342 -0.002376142 13 6 -0.002568145 -0.000016937 -0.003436096 14 1 0.001704460 0.000007344 -0.002049443 15 1 0.000698473 -0.000008812 0.001661462 16 6 -0.026701197 -0.004163072 -0.025672874 17 1 -0.000185596 -0.000422088 -0.000782000 18 6 0.001586002 -0.001626160 -0.003082492 19 1 0.001059296 0.000430384 0.002191847 20 6 -0.026357193 0.004105718 -0.025362717 21 1 -0.000173034 0.000414620 -0.000771975 22 6 0.001620501 0.001595852 -0.003074456 23 1 0.001059845 -0.000435734 0.002186310 ------------------------------------------------------------------- Cartesian Forces: Max 0.030229129 RMS 0.009497252 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 = 0.000010718 at pt 19 Maximum DWI gradient std dev = 0.001993415 at pt 36 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 = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 2.79541 # 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 -1.101290 -1.469673 -0.232780 2 6 0 -2.197486 -0.664031 0.393822 3 6 0 -2.196137 0.668182 0.393501 4 6 0 -1.098280 1.471368 -0.233498 5 6 0 0.128759 0.763526 -0.751939 6 6 0 0.127485 -0.764323 -0.751401 7 1 0 -2.989796 -1.259811 0.857630 8 1 0 -2.987232 1.265785 0.857033 9 1 0 0.435604 1.191785 -1.726425 10 1 0 0.432593 -1.193520 -1.726181 11 8 0 -1.137959 2.683512 -0.218677 12 8 0 -1.143498 -2.681709 -0.217965 13 6 0 1.073363 -0.000983 1.415363 14 1 0 1.767537 -0.002639 2.265645 15 1 0 0.059535 0.000315 1.837783 16 6 0 1.320469 1.129319 0.382431 17 1 0 1.262346 2.163990 0.723737 18 6 0 2.590738 0.672181 -0.303187 19 1 0 3.282537 1.353192 -0.759213 20 6 0 1.317321 -1.131219 0.381175 21 1 0 1.258260 -2.165846 0.722845 22 6 0 2.588896 -0.676298 -0.303991 23 1 0 3.278871 -1.358663 -0.760733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497777 0.000000 3 C 2.482205 1.332214 0.000000 4 C 2.941043 2.482280 1.497840 0.000000 5 C 2.601869 2.960085 2.593504 1.508458 0.000000 6 C 1.508766 2.593662 2.960083 2.601738 1.527849 7 H 2.190774 1.094452 2.135993 3.496817 4.050924 8 H 3.496742 2.135990 1.094451 2.190812 3.542661 9 H 3.417072 3.856509 3.419694 2.158657 1.107783 10 H 2.158542 3.419370 3.856062 3.416623 2.207146 11 O 4.153371 3.564239 2.357129 1.212884 2.361205 12 O 1.212861 2.357159 3.564226 4.153353 3.711254 13 C 3.098797 3.490220 3.490217 3.098806 2.484744 14 H 4.077313 4.434249 4.434595 4.078152 3.518297 15 H 2.792062 2.760529 2.760444 2.791906 2.700730 16 C 3.605296 3.948701 3.546729 2.519269 1.685459 17 H 4.439054 4.480734 3.782538 2.639807 2.328935 18 C 4.268907 5.019798 4.837309 3.775237 2.504209 19 H 5.240576 5.952254 5.640377 4.413831 3.208438 20 C 2.518168 3.545743 3.947452 3.603667 2.507327 21 H 2.639195 3.782311 4.480294 4.438153 3.468714 22 C 3.775180 4.836997 5.019030 4.267635 2.885485 23 H 4.413260 5.639680 5.951140 5.238942 3.798285 6 7 8 9 10 6 C 0.000000 7 H 3.542870 0.000000 8 H 4.050908 2.525597 0.000000 9 H 2.207253 4.941763 4.289001 0.000000 10 H 1.107925 4.288732 4.941294 2.385307 0.000000 11 O 3.711160 4.487486 2.566498 2.640957 4.446413 12 O 2.361424 2.566616 4.487503 4.446681 2.640736 13 C 2.484400 4.290102 4.290089 3.420566 3.420824 14 H 3.517456 5.118125 5.118683 4.374622 4.374351 15 H 2.700586 3.441952 3.441812 3.776852 3.777070 16 C 2.508917 4.950973 4.335914 2.287829 3.260392 17 H 3.469720 5.460865 4.345509 2.762604 4.238333 18 C 2.886530 6.018508 5.728195 2.634426 3.188000 19 H 3.799774 6.984563 6.475329 3.011076 3.942455 20 C 1.683167 4.335297 4.949873 3.258182 2.286389 21 H 2.327299 4.345692 5.460613 4.236670 2.761317 22 C 2.503291 5.728146 6.017712 3.185863 2.634347 23 H 3.206955 6.474956 6.983476 3.939736 3.010093 11 12 13 14 15 11 O 0.000000 12 O 5.365224 0.000000 13 C 3.842726 3.842984 0.000000 14 H 4.672170 4.671173 1.097660 0.000000 15 H 3.586441 3.587010 1.098312 1.760780 0.000000 16 C 2.969968 4.577723 1.550997 2.242252 2.232186 17 H 2.630495 5.491419 2.280607 2.706840 2.714653 18 C 4.237425 5.019996 2.389349 2.780636 3.382624 19 H 4.647872 6.013581 3.382753 3.644622 4.354585 20 C 4.576067 2.969616 1.551288 2.242234 2.232510 21 H 5.490410 2.630528 2.280438 2.705375 2.715195 22 C 5.018471 4.237905 2.389366 2.780553 3.382701 23 H 6.011771 4.647837 3.382743 3.644433 4.354679 16 17 18 19 20 16 C 0.000000 17 H 1.091060 0.000000 18 C 1.514143 2.246039 0.000000 19 H 2.281048 2.633953 1.072530 0.000000 20 C 2.260541 3.313423 2.311319 3.366728 0.000000 21 H 3.313286 4.329838 3.298884 4.321785 1.091183 22 C 2.310917 3.298969 1.348480 2.192531 1.514368 23 H 3.366336 4.321934 2.192534 2.711858 2.281088 21 22 23 21 H 0.000000 22 C 2.245827 0.000000 23 H 2.633518 1.072521 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1599633 0.9756519 0.6182419 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.7618334011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000280 0.000000 0.000229 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202605357041E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=9.41D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.30D-04 Max=4.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=7.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.36D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=7.67D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.76D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-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 0.002322842 -0.001446607 0.004559413 2 6 0.000563477 0.000150298 -0.003286686 3 6 0.000564088 -0.000145544 -0.003295076 4 6 0.002327060 0.001467843 0.004602908 5 6 0.019769092 0.006896880 0.024790731 6 6 0.019481641 -0.006806849 0.024539018 7 1 -0.000048185 0.000068780 -0.000308032 8 1 -0.000048623 -0.000068246 -0.000308817 9 1 -0.000222960 -0.000871433 0.000666873 10 1 -0.000226170 0.000881360 0.000657978 11 8 -0.004181342 0.001060951 -0.002648808 12 8 -0.004167301 -0.001033689 -0.002643168 13 6 -0.001969576 -0.000018201 -0.004000894 14 1 0.001590534 0.000011453 -0.001975440 15 1 0.000724064 -0.000009916 0.001442895 16 6 -0.020202886 -0.002578919 -0.020503041 17 1 -0.000144403 -0.000288961 -0.000708096 18 6 0.000965977 -0.001046987 -0.002413269 19 1 0.000926562 0.000354003 0.002048563 20 6 -0.019838386 0.002490312 -0.020168917 21 1 -0.000131437 0.000279106 -0.000696735 22 6 0.001015657 0.001012430 -0.002394917 23 1 0.000930275 -0.000358062 0.002043516 ------------------------------------------------------------------- Cartesian Forces: Max 0.024790731 RMS 0.007529624 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 = 0.000011850 at pt 19 Maximum DWI gradient std dev = 0.002729466 at pt 36 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 = 0.31055 NET REACTION COORDINATE UP TO THIS POINT = 3.10596 # 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 -1.099338 -1.470922 -0.228784 2 6 0 -2.197062 -0.663913 0.391052 3 6 0 -2.195713 0.668069 0.390723 4 6 0 -1.096324 1.472638 -0.229460 5 6 0 0.142804 0.768501 -0.733353 6 6 0 0.141300 -0.769216 -0.733024 7 1 0 -2.990674 -1.259073 0.853972 8 1 0 -2.988115 1.265054 0.853364 9 1 0 0.433738 1.184040 -1.720569 10 1 0 0.430691 -1.185659 -1.720420 11 8 0 -1.140703 2.684263 -0.220465 12 8 0 -1.146231 -2.682439 -0.219749 13 6 0 1.072149 -0.000999 1.411787 14 1 0 1.783228 -0.002505 2.247094 15 1 0 0.066509 0.000210 1.851126 16 6 0 1.306194 1.127819 0.367416 17 1 0 1.261302 2.162110 0.717291 18 6 0 2.591373 0.671442 -0.304924 19 1 0 3.291722 1.356683 -0.739905 20 6 0 1.303354 -1.129805 0.366443 21 1 0 1.257348 -2.164070 0.716518 22 6 0 2.589582 -0.675591 -0.305706 23 1 0 3.288110 -1.362186 -0.741466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496816 0.000000 3 C 2.482157 1.331982 0.000000 4 C 2.943562 2.482239 1.496868 0.000000 5 C 2.610081 2.964974 2.596592 1.511673 0.000000 6 C 1.511897 2.596646 2.964830 2.609828 1.537718 7 H 2.189610 1.094683 2.135518 3.496374 4.055779 8 H 3.496296 2.135512 1.094683 2.189628 3.544981 9 H 3.409483 3.846425 3.411420 2.155872 1.109915 10 H 2.155770 3.411102 3.845936 3.408999 2.208148 11 O 4.155399 3.563724 2.356190 1.212470 2.362327 12 O 1.212458 2.356219 3.563704 4.155388 3.719460 13 C 3.093138 3.488424 3.488430 3.093150 2.461187 14 H 4.073746 4.441291 4.441593 4.074456 3.488339 15 H 2.801688 2.774281 2.774250 2.801619 2.697336 16 C 3.591030 3.934929 3.532034 2.499452 1.641426 17 H 4.434704 4.478071 3.780180 2.632511 2.301642 18 C 4.268123 5.019628 4.837367 3.774483 2.487662 19 H 5.247667 5.957233 5.644860 4.419157 3.203387 20 C 2.498717 3.531371 3.934007 3.589745 2.481933 21 H 2.632113 3.780126 4.477810 4.433993 3.456054 22 C 3.774467 4.837104 5.018912 4.266920 2.873153 23 H 4.418639 5.644227 5.956181 5.246108 3.799058 6 7 8 9 10 6 C 0.000000 7 H 3.545106 0.000000 8 H 4.055628 2.524128 0.000000 9 H 2.208161 4.931903 4.282613 0.000000 10 H 1.110010 4.282362 4.931388 2.369701 0.000000 11 O 3.719242 4.486279 2.565189 2.641940 4.437954 12 O 2.362543 2.565311 4.486291 4.438291 2.641789 13 C 2.461067 4.289574 4.289578 3.409332 3.409634 14 H 3.487818 5.129317 5.129806 4.355613 4.355499 15 H 2.697302 3.453474 3.453417 3.780650 3.780853 16 C 2.483282 4.939339 4.323896 2.263630 3.236934 17 H 3.456948 5.459164 4.345201 2.754024 4.223731 18 C 2.874304 6.019068 5.729284 2.631007 3.181352 19 H 3.800612 6.989358 6.479449 3.026480 3.951001 20 C 1.639885 4.323549 4.938538 3.235078 2.262666 21 H 2.300512 4.345527 5.459082 4.222271 2.753056 22 C 2.487057 5.729273 6.018326 3.179265 2.631045 23 H 3.202202 6.479135 6.988339 3.948335 3.025617 11 12 13 14 15 11 O 0.000000 12 O 5.366704 0.000000 13 C 3.843383 3.843597 0.000000 14 H 4.675141 4.674301 1.096983 0.000000 15 H 3.599026 3.599426 1.097421 1.761795 0.000000 16 C 2.958958 4.569159 1.555544 2.244634 2.238240 17 H 2.630905 5.490347 2.279724 2.701529 2.717889 18 C 4.241106 5.022495 2.388998 2.760452 3.387335 19 H 4.656037 6.023329 3.376326 3.611801 4.353786 20 C 4.567821 2.958845 1.555764 2.244534 2.238527 21 H 5.489528 2.631063 2.279599 2.700292 2.718371 22 C 5.021047 4.241595 2.389028 2.760441 3.387407 23 H 6.021593 4.656032 3.376360 3.611771 4.353891 16 17 18 19 20 16 C 0.000000 17 H 1.092788 0.000000 18 C 1.520528 2.244126 0.000000 19 H 2.284920 2.625783 1.072032 0.000000 20 C 2.257626 3.310825 2.313917 3.370494 0.000000 21 H 3.310709 4.326182 3.295921 4.319207 1.092874 22 C 2.313539 3.295966 1.347034 2.193551 1.520683 23 H 3.370124 4.319327 2.193548 2.718872 2.284889 21 22 23 21 H 0.000000 22 C 2.243961 0.000000 23 H 2.625401 1.072027 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1626798 0.9790019 0.6184292 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.1714946974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000345 0.000000 0.000247 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.251309929250E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=4.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.95D-05 Max=7.12D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.35D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=3.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.72D-08 Max=7.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.07D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=3.23D-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 0.002134003 -0.001420954 0.004540285 2 6 0.000404676 0.000119229 -0.003049119 3 6 0.000405930 -0.000113248 -0.003058653 4 6 0.002141213 0.001447255 0.004590569 5 6 0.012029657 0.004540818 0.017287056 6 6 0.011814881 -0.004451937 0.017085354 7 1 -0.000117725 0.000073015 -0.000393247 8 1 -0.000118350 -0.000072290 -0.000394494 9 1 -0.000187596 -0.000679071 0.000566648 10 1 -0.000190542 0.000691337 0.000557243 11 8 -0.004179545 0.001200654 -0.002792531 12 8 -0.004159111 -0.001165578 -0.002784562 13 6 -0.000806193 -0.000019754 -0.003949428 14 1 0.001329994 0.000014410 -0.001696034 15 1 0.000711443 -0.000010228 0.001090770 16 6 -0.012096733 -0.000692459 -0.013498653 17 1 -0.000049376 -0.000117661 -0.000543498 18 6 0.000607920 -0.000533474 -0.001650552 19 1 0.000733192 0.000227402 0.001729548 20 6 -0.011783797 0.000590952 -0.013211556 21 1 -0.000037434 0.000107287 -0.000532402 22 6 0.000672655 0.000494087 -0.001619146 23 1 0.000740835 -0.000229791 0.001726404 ------------------------------------------------------------------- Cartesian Forces: Max 0.017287056 RMS 0.004999110 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 = 0.000012615 at pt 19 Maximum DWI gradient std dev = 0.004897448 at pt 49 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 = 0.31032 NET REACTION COORDINATE UP TO THIS POINT = 3.41627 # 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 -1.096694 -1.473034 -0.222410 2 6 0 -2.196746 -0.663777 0.386939 3 6 0 -2.195395 0.667944 0.386599 4 6 0 -1.093673 1.474794 -0.223011 5 6 0 0.154462 0.773203 -0.714084 6 6 0 0.152734 -0.773805 -0.713980 7 1 0 -2.993812 -1.257740 0.846094 8 1 0 -2.991268 1.263734 0.845465 9 1 0 0.430443 1.175086 -1.713495 10 1 0 0.427369 -1.176494 -1.713477 11 8 0 -1.145334 2.685784 -0.223583 12 8 0 -1.150835 -2.683914 -0.222858 13 6 0 1.072507 -0.001030 1.406435 14 1 0 1.804043 -0.002262 2.223625 15 1 0 0.077278 0.000038 1.866245 16 6 0 1.294696 1.127982 0.353249 17 1 0 1.261740 2.161950 0.710159 18 6 0 2.592244 0.670884 -0.306624 19 1 0 3.303770 1.360179 -0.715393 20 6 0 1.292239 -1.130113 0.352621 21 1 0 1.257965 -2.164071 0.709551 22 6 0 2.590558 -0.675095 -0.307348 23 1 0 3.300317 -1.365710 -0.716965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495432 0.000000 3 C 2.482303 1.331722 0.000000 4 C 2.947830 2.482397 1.495467 0.000000 5 C 2.617770 2.967380 2.597001 1.513679 0.000000 6 C 1.513814 2.596957 2.967091 2.617399 1.547009 7 H 2.187946 1.094956 2.134681 3.495748 4.058388 8 H 3.495664 2.134669 1.094959 2.187933 3.545198 9 H 3.401180 3.833453 3.400384 2.152741 1.111979 10 H 2.152669 3.400089 3.832905 3.400644 2.207845 11 O 4.159103 3.563392 2.355128 1.212091 2.363901 12 O 1.212090 2.355151 3.563355 4.159101 3.727836 13 C 3.086319 3.488069 3.488091 3.086339 2.436975 14 H 4.069464 4.451666 4.451893 4.069949 3.457253 15 H 2.812584 2.792881 2.792936 2.812654 2.694781 16 C 3.579862 3.924501 3.520438 2.481262 1.601625 17 H 4.432269 4.477760 3.780017 2.625064 2.276654 18 C 4.267521 5.019639 4.837567 3.773493 2.473716 19 H 5.256826 5.963826 5.651053 4.426408 3.203542 20 C 2.480979 3.520179 3.923997 3.579032 2.460692 21 H 2.624977 3.780210 4.477757 4.431841 3.445582 22 C 3.773559 4.837400 5.019030 4.266462 2.863139 23 H 4.426038 5.650577 5.962924 5.255435 3.804124 6 7 8 9 10 6 C 0.000000 7 H 3.545247 0.000000 8 H 4.058100 2.521475 0.000000 9 H 2.207788 4.918908 4.273667 0.000000 10 H 1.112014 4.273462 4.918330 2.351582 0.000000 11 O 3.727496 4.484691 2.563700 2.642937 4.428359 12 O 2.364109 2.563824 4.484689 4.428806 2.642913 13 C 2.437073 4.292814 4.292852 3.395506 3.395846 14 H 3.457112 5.147157 5.147531 4.332879 4.332993 15 H 2.694827 3.471931 3.472015 3.784178 3.784336 16 C 2.461676 4.932126 4.316270 2.240666 3.214688 17 H 3.446262 5.460996 4.348928 2.745733 4.208966 18 C 2.864310 6.020994 5.731874 2.628096 3.174701 19 H 3.805643 6.996519 6.486376 3.047372 3.962899 20 C 1.600957 4.316252 4.931716 3.213327 2.240293 21 H 2.276141 4.349447 5.461163 4.207840 2.745226 22 C 2.473475 5.731936 6.020366 3.172778 2.628305 23 H 3.202755 6.486206 6.995656 3.960416 3.046748 11 12 13 14 15 11 O 0.000000 12 O 5.369701 0.000000 13 C 3.846394 3.846520 0.000000 14 H 4.681158 4.680582 1.096789 0.000000 15 H 3.615991 3.616105 1.096316 1.763362 0.000000 16 C 2.951818 4.565422 1.559883 2.243923 2.245779 17 H 2.634441 5.493036 2.280152 2.696013 2.722747 18 C 4.246906 5.027159 2.386554 2.734327 3.390641 19 H 4.668365 6.036621 3.366539 3.569770 4.350298 20 C 4.564519 2.951963 1.560011 2.243802 2.245981 21 H 5.492511 2.634757 2.280086 2.695189 2.723111 22 C 5.025874 4.247412 2.386608 2.734435 3.390706 23 H 6.035051 4.668465 3.366648 3.569999 4.350428 16 17 18 19 20 16 C 0.000000 17 H 1.094331 0.000000 18 C 1.525779 2.242179 0.000000 19 H 2.287420 2.616281 1.071677 0.000000 20 C 2.258096 3.311562 2.316939 3.374680 0.000000 21 H 3.311482 4.326023 3.293916 4.316958 1.094370 22 C 2.316621 3.293919 1.345980 2.194884 1.525854 23 H 3.374370 4.317044 2.194871 2.725892 2.287334 21 22 23 21 H 0.000000 22 C 2.242083 0.000000 23 H 2.616014 1.071677 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1649623 0.9817468 0.6180592 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.5255297942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000452 0.000001 0.000242 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279833969498E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.29D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=3.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.89D-05 Max=6.32D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.34D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.80D-08 Max=7.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=3.66D-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 0.001352183 -0.001400132 0.003790303 2 6 0.000015330 0.000055864 -0.002379998 3 6 0.000015060 -0.000047003 -0.002384494 4 6 0.001353659 0.001430693 0.003836036 5 6 0.003539711 0.001889672 0.008190695 6 6 0.003484649 -0.001839013 0.008121265 7 1 -0.000210312 0.000074889 -0.000466679 8 1 -0.000211322 -0.000074220 -0.000467706 9 1 -0.000222814 -0.000397326 0.000354217 10 1 -0.000222066 0.000408028 0.000349593 11 8 -0.003910100 0.001345719 -0.002644039 12 8 -0.003884100 -0.001303181 -0.002636684 13 6 0.001142742 -0.000020314 -0.002784099 14 1 0.000841936 0.000012306 -0.001092885 15 1 0.000631089 -0.000008417 0.000562903 16 6 -0.003221602 0.000921268 -0.005328526 17 1 0.000087530 0.000039654 -0.000280178 18 6 0.000715624 -0.000076710 -0.000773157 19 1 0.000436350 0.000023121 0.001111678 20 6 -0.003061137 -0.000998670 -0.005188760 21 1 0.000095054 -0.000047137 -0.000273125 22 6 0.000785370 0.000034862 -0.000729671 23 1 0.000447167 -0.000023952 0.001113309 ------------------------------------------------------------------- Cartesian Forces: Max 0.008190695 RMS 0.002270487 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 = 0.000010545 at pt 33 Maximum DWI gradient std dev = 0.013158520 at pt 37 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 = 0.30817 NET REACTION COORDINATE UP TO THIS POINT = 3.72444 # 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 -1.094681 -1.477598 -0.212087 2 6 0 -2.198388 -0.663705 0.380388 3 6 0 -2.197054 0.667916 0.380062 4 6 0 -1.091693 1.479462 -0.212576 5 6 0 0.158033 0.776285 -0.696842 6 6 0 0.156303 -0.776795 -0.696818 7 1 0 -3.005391 -1.254950 0.826487 8 1 0 -3.002908 1.260962 0.825863 9 1 0 0.421745 1.166546 -1.705610 10 1 0 0.418821 -1.167709 -1.705645 11 8 0 -1.155373 2.689682 -0.230038 12 8 0 -1.160800 -2.687693 -0.229304 13 6 0 1.081283 -0.001096 1.400518 14 1 0 1.831684 -0.001989 2.200815 15 1 0 0.096346 -0.000212 1.879764 16 6 0 1.293545 1.130927 0.344670 17 1 0 1.268026 2.164756 0.704672 18 6 0 2.595986 0.670701 -0.307931 19 1 0 3.319858 1.361447 -0.691362 20 6 0 1.291415 -1.133256 0.344298 21 1 0 1.264417 -2.167087 0.704205 22 6 0 2.594514 -0.675051 -0.308493 23 1 0 3.316815 -1.367027 -0.692688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493860 0.000000 3 C 2.483767 1.331621 0.000000 4 C 2.957061 2.483856 1.493871 0.000000 5 C 2.623788 2.964239 2.591892 1.513534 0.000000 6 C 1.513621 2.591859 2.963976 2.623486 1.553081 7 H 2.186097 1.095367 2.133100 3.495554 4.056316 8 H 3.495480 2.133083 1.095373 2.186056 3.541905 9 H 3.394356 3.816582 3.384785 2.148851 1.113310 10 H 2.148822 3.384573 3.816084 3.393880 2.205630 11 O 4.167760 3.564506 2.354753 1.212020 2.367283 12 O 1.212022 2.354748 3.564444 4.167761 3.735914 13 C 3.084699 3.497993 3.498057 3.084793 2.419841 14 H 4.069782 4.471387 4.471537 4.070047 3.435583 15 H 2.824368 2.820311 2.820494 2.824669 2.691775 16 C 3.580224 3.926267 3.521352 2.474138 1.581109 17 H 4.437293 4.485685 3.788494 2.622832 2.263665 18 C 4.271463 5.023987 4.842167 3.776528 2.471036 19 H 5.270487 5.975025 5.662619 4.439025 3.215522 20 C 2.474184 3.521435 3.926184 3.579889 2.452524 21 H 2.623038 3.788936 4.485989 4.437236 3.442449 22 C 3.776709 4.842168 5.023624 4.270743 2.862452 23 H 4.438974 5.662474 5.974491 5.269530 3.817290 6 7 8 9 10 6 C 0.000000 7 H 3.541949 0.000000 8 H 4.056061 2.515913 0.000000 9 H 2.205605 4.901063 4.259756 0.000000 10 H 1.113311 4.259640 4.900532 2.334256 0.000000 11 O 3.735618 4.483183 2.563114 2.642831 4.419838 12 O 2.367458 2.563194 4.483148 4.420303 2.642941 13 C 2.419941 4.313069 4.313193 3.383254 3.383502 14 H 3.435622 5.182276 5.182549 4.314342 4.314570 15 H 2.691737 3.507782 3.508083 3.784456 3.784468 16 C 2.453043 4.940183 4.325271 2.228217 3.201978 17 H 3.442793 5.474607 4.367197 2.742640 4.199536 18 C 2.863308 6.030793 5.742954 2.631861 3.173862 19 H 3.818401 7.011289 6.503033 3.076645 3.980128 20 C 1.580970 4.325490 4.940182 3.201177 2.228199 21 H 2.263558 4.367861 5.475070 4.198858 2.742474 22 C 2.471036 5.743117 6.030426 3.172434 2.632182 23 H 3.215155 6.503133 7.010793 3.978245 3.076390 11 12 13 14 15 11 O 0.000000 12 O 5.377377 0.000000 13 C 3.860263 3.860189 0.000000 14 H 4.698579 4.698238 1.097077 0.000000 15 H 3.640549 3.640211 1.095344 1.764787 0.000000 16 C 2.959257 4.575491 1.562482 2.240171 2.251505 17 H 2.649923 5.506157 2.282541 2.692756 2.727776 18 C 4.260874 5.039686 2.380007 2.707484 3.388854 19 H 4.690918 6.056841 3.353164 3.526798 4.342330 20 C 4.575094 2.959502 1.562543 2.240158 2.251585 21 H 5.506033 2.650311 2.282522 2.692449 2.727944 22 C 5.038773 4.261382 2.380084 2.707683 3.388911 23 H 6.055691 4.691259 3.353338 3.527222 4.342477 16 17 18 19 20 16 C 0.000000 17 H 1.095014 0.000000 18 C 1.527759 2.240769 0.000000 19 H 2.287454 2.608492 1.071513 0.000000 20 C 2.264184 3.317725 2.319820 3.377975 0.000000 21 H 3.317682 4.331845 3.294015 4.315437 1.095020 22 C 2.319633 3.294022 1.345752 2.195458 1.527794 23 H 3.377796 4.315512 2.195442 2.728477 2.287407 21 22 23 21 H 0.000000 22 C 2.240733 0.000000 23 H 2.608398 1.071520 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1650954 0.9804841 0.6156596 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.4938245518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000530 0.000000 0.000033 Rot= 1.000000 0.000000 0.000118 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291621025352E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.03D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=3.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=6.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.34D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=3.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.90D-08 Max=8.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=4.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051492 -0.001146004 0.001817723 2 6 -0.000743730 -0.000041174 -0.001254605 3 6 -0.000751060 0.000054454 -0.001246403 4 6 -0.000065348 0.001171840 0.001834911 5 6 -0.000371207 0.000322536 0.002354453 6 6 -0.000335905 -0.000317999 0.002365320 7 1 -0.000194976 0.000070449 -0.000396251 8 1 -0.000196169 -0.000070475 -0.000395386 9 1 -0.000173651 -0.000113931 0.000172895 10 1 -0.000169347 0.000116303 0.000173627 11 8 -0.003052300 0.000915892 -0.001875630 12 8 -0.003027865 -0.000882098 -0.001875515 13 6 0.002743714 -0.000015026 -0.000441269 14 1 0.000324040 0.000002467 -0.000299564 15 1 0.000428529 -0.000003225 0.000114815 16 6 0.001283885 0.000571116 -0.000486591 17 1 0.000149590 0.000036133 -0.000048050 18 6 0.001232677 0.000093969 -0.000287762 19 1 0.000113659 -0.000104101 0.000266376 20 6 0.001311485 -0.000601635 -0.000470675 21 1 0.000150741 -0.000039185 -0.000046960 22 6 0.001274788 -0.000125065 -0.000249553 23 1 0.000119944 0.000104758 0.000274093 ------------------------------------------------------------------- Cartesian Forces: Max 0.003052300 RMS 0.001000588 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 = 0.000002161 at pt 32 Maximum DWI gradient std dev = 0.028979621 at pt 35 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 = 0.29438 NET REACTION COORDINATE UP TO THIS POINT = 4.01882 # 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 -1.096605 -1.481636 -0.204824 2 6 0 -2.204347 -0.663722 0.373823 3 6 0 -2.203063 0.668009 0.373554 4 6 0 -1.093704 1.483611 -0.205253 5 6 0 0.157022 0.777449 -0.683963 6 6 0 0.155427 -0.777941 -0.683924 7 1 0 -3.021185 -1.252822 0.805116 8 1 0 -3.018785 1.258843 0.804592 9 1 0 0.414522 1.162421 -1.696922 10 1 0 0.411839 -1.163516 -1.696927 11 8 0 -1.168301 2.693025 -0.237676 12 8 0 -1.173626 -2.690906 -0.236947 13 6 0 1.098770 -0.001168 1.400908 14 1 0 1.857353 -0.001949 2.193336 15 1 0 0.118564 -0.000351 1.889193 16 6 0 1.301629 1.132303 0.344061 17 1 0 1.278982 2.166080 0.704284 18 6 0 2.603178 0.670687 -0.310408 19 1 0 3.330267 1.360851 -0.688007 20 6 0 1.299620 -1.134771 0.343772 21 1 0 1.275391 -2.168567 0.703848 22 6 0 2.601875 -0.675181 -0.310773 23 1 0 3.327598 -1.366522 -0.688856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493623 0.000000 3 C 2.485909 1.331732 0.000000 4 C 2.965248 2.485940 1.493621 0.000000 5 C 2.627664 2.961748 2.588498 1.513982 0.000000 6 C 1.514036 2.588515 2.961673 2.627560 1.555391 7 H 2.185485 1.095571 2.131938 3.496297 4.054670 8 H 3.496272 2.131930 1.095573 2.185463 3.540238 9 H 3.391297 3.805425 3.373880 2.145457 1.113821 10 H 2.145454 3.373756 3.805140 3.391021 2.204172 11 O 4.175405 3.565820 2.354787 1.212146 2.371726 12 O 1.212146 2.354761 3.565777 4.175402 3.741648 13 C 3.096745 3.521997 3.522123 3.096976 2.416571 14 H 4.082464 4.499553 4.499714 4.082751 3.431827 15 H 2.838265 2.851723 2.851985 2.838739 2.688416 16 C 3.589634 3.939348 3.535436 2.482495 1.578885 17 H 4.446990 4.500063 3.805028 2.631095 2.261486 18 C 4.281592 5.035982 4.854664 3.786666 2.476817 19 H 5.283029 5.988183 5.676679 4.451925 3.226431 20 C 2.482572 3.535615 3.939504 3.589617 2.453233 21 H 2.631335 3.805529 4.500544 4.447187 3.443222 22 C 3.786865 4.854748 5.035861 4.281217 2.868224 23 H 4.452090 5.676762 5.988008 5.282522 3.827426 6 7 8 9 10 6 C 0.000000 7 H 3.540284 0.000000 8 H 4.054601 2.511666 0.000000 9 H 2.204155 4.888525 4.249055 0.000000 10 H 1.113817 4.248982 4.888210 2.325938 0.000000 11 O 3.741524 4.482220 2.562711 2.641492 4.415785 12 O 2.371835 2.562705 4.482179 4.416092 2.641621 13 C 2.416568 4.346910 4.347123 3.379154 3.379276 14 H 3.431813 5.224171 5.224455 4.309481 4.309628 15 H 2.688296 3.549920 3.550337 3.781514 3.781430 16 C 2.453481 4.958640 4.346732 2.225641 3.198146 17 H 3.443365 5.494588 4.393626 2.742338 4.195708 18 C 2.868715 6.047953 5.761564 2.637127 3.176272 19 H 3.828062 7.028630 6.522938 3.091739 3.988430 20 C 1.578817 4.346967 4.958867 3.197642 2.225631 21 H 2.261431 4.394247 5.495201 4.195267 2.742183 22 C 2.476875 5.761743 6.047835 3.175326 2.637451 23 H 3.226317 6.523183 7.028478 3.987199 3.091774 11 12 13 14 15 11 O 0.000000 12 O 5.383933 0.000000 13 C 3.883714 3.883432 0.000000 14 H 4.725176 4.724785 1.096992 0.000000 15 H 3.665223 3.664602 1.095091 1.765189 0.000000 16 C 2.979064 4.591447 1.562957 2.239459 2.251661 17 H 2.674725 5.521913 2.283577 2.692980 2.728370 18 C 4.280093 5.056674 2.375549 2.697671 3.385534 19 H 4.713237 6.074969 3.346378 3.511245 4.337034 20 C 4.591376 2.979217 1.562989 2.239473 2.251694 21 H 5.522062 2.674999 2.283573 2.692858 2.728452 22 C 5.056123 4.280538 2.375599 2.697798 3.385569 23 H 6.074256 4.713728 3.346488 3.511511 4.337125 16 17 18 19 20 16 C 0.000000 17 H 1.094975 0.000000 18 C 1.528217 2.240379 0.000000 19 H 2.287525 2.606653 1.071245 0.000000 20 C 2.267075 3.320544 2.320968 3.378791 0.000000 21 H 3.320523 4.334648 3.294403 4.314692 1.094978 22 C 2.320871 3.294412 1.345868 2.195059 1.528241 23 H 3.378697 4.314736 2.195046 2.727375 2.287515 21 22 23 21 H 0.000000 22 C 2.240361 0.000000 23 H 2.606617 1.071249 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1640932 0.9739926 0.6119467 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.0517365541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000461 -0.000003 -0.000178 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.297709989387E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.11D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=3.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.85D-05 Max=6.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.96D-08 Max=8.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.16D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=4.34D-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 -0.000411842 -0.000456212 0.000647328 2 6 -0.000922178 -0.000038455 -0.000785286 3 6 -0.000927789 0.000047002 -0.000778330 4 6 -0.000421389 0.000468396 0.000652684 5 6 -0.000010041 0.000129257 0.001599825 6 6 0.000001787 -0.000126991 0.001599480 7 1 -0.000096028 0.000041624 -0.000226274 8 1 -0.000096844 -0.000041621 -0.000225124 9 1 -0.000048309 -0.000037243 0.000115822 10 1 -0.000046284 0.000037701 0.000115748 11 8 -0.002097148 0.000109028 -0.001246265 12 8 -0.002079906 -0.000092427 -0.001247608 13 6 0.002316059 -0.000007109 0.000354786 14 1 0.000248832 0.000000057 -0.000063564 15 1 0.000264306 -0.000000935 0.000106273 16 6 0.001089980 0.000049380 0.000166930 17 1 0.000120836 0.000002728 0.000013003 18 6 0.000867984 0.000000508 -0.000475000 19 1 0.000071208 -0.000006906 -0.000031596 20 6 0.001099166 -0.000063233 0.000174993 21 1 0.000120574 -0.000004141 0.000013332 22 6 0.000883554 -0.000016969 -0.000454394 23 1 0.000073472 0.000006560 -0.000026763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316059 RMS 0.000679157 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 = 0.000000187 at pt 32 Maximum DWI gradient std dev = 0.014574469 at pt 36 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 = 0.30620 NET REACTION COORDINATE UP TO THIS POINT = 4.32502 # 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 -1.099843 -1.482770 -0.200585 2 6 0 -2.212427 -0.663652 0.367198 3 6 0 -2.211176 0.667992 0.366979 4 6 0 -1.097004 1.484817 -0.200974 5 6 0 0.157662 0.778106 -0.670472 6 6 0 0.156135 -0.778572 -0.670443 7 1 0 -3.035389 -1.252268 0.787371 8 1 0 -3.033037 1.258293 0.786940 9 1 0 0.412109 1.159598 -1.686220 10 1 0 0.409565 -1.160636 -1.686223 11 8 0 -1.180760 2.693289 -0.245624 12 8 0 -1.185986 -2.691087 -0.244903 13 6 0 1.118471 -0.001210 1.405333 14 1 0 1.884661 -0.001957 2.190437 15 1 0 0.142503 -0.000408 1.902060 16 6 0 1.310727 1.132615 0.346853 17 1 0 1.290863 2.166249 0.707258 18 6 0 2.609234 0.670642 -0.315523 19 1 0 3.335109 1.360773 -0.695443 20 6 0 1.308754 -1.135166 0.346618 21 1 0 1.287218 -2.168829 0.706850 22 6 0 2.608009 -0.675253 -0.315755 23 1 0 3.332625 -1.366555 -0.695952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493712 0.000000 3 C 2.486557 1.331645 0.000000 4 C 2.967588 2.486546 1.493705 0.000000 5 C 2.629386 2.961883 2.588402 1.514614 0.000000 6 C 1.514642 2.588434 2.961917 2.629389 1.556678 7 H 2.185298 1.095573 2.131538 3.496541 4.055034 8 H 3.496552 2.131539 1.095572 2.185295 3.540507 9 H 3.387509 3.798546 3.367332 2.142228 1.114461 10 H 2.142242 3.367251 3.798395 3.387349 2.203162 11 O 4.177087 3.564961 2.353481 1.212194 2.374826 12 O 1.212194 2.353453 3.564944 4.177083 3.744569 13 C 3.113665 3.551258 3.551417 3.113972 2.416496 14 H 4.100861 4.533009 4.533180 4.101179 3.431592 15 H 2.856910 2.888146 2.888432 2.857450 2.687793 16 C 3.598718 3.954694 3.552476 2.494259 1.578032 17 H 4.455895 4.516307 3.824245 2.644077 2.260360 18 C 4.290413 5.049244 4.868487 3.796340 2.479464 19 H 5.291448 6.000222 5.689461 4.461335 3.230526 20 C 2.494313 3.552670 3.954959 3.598866 2.453588 21 H 2.644272 3.824714 4.516838 4.456207 3.443449 22 C 3.796513 4.868590 5.049256 4.290244 2.870937 23 H 4.461576 5.689636 6.000244 5.291213 3.831528 6 7 8 9 10 6 C 0.000000 7 H 3.540542 0.000000 8 H 4.055071 2.510563 0.000000 9 H 2.203140 4.880675 4.242085 0.000000 10 H 1.114455 4.242025 4.880498 2.320235 0.000000 11 O 3.744540 4.480419 2.560534 2.639083 4.411032 12 O 2.374887 2.560485 4.480391 4.411244 2.639217 13 C 2.416449 4.381960 4.382211 3.376999 3.377060 14 H 3.431555 5.266761 5.267048 4.306517 4.306616 15 H 2.687656 3.592866 3.593310 3.780747 3.780638 16 C 2.453692 4.976992 4.367810 2.222977 3.194446 17 H 3.443492 5.514449 4.418919 2.741222 4.192088 18 C 2.871216 6.064299 5.778925 2.635383 3.173474 19 H 3.831879 7.043435 6.539209 3.092902 3.987224 20 C 1.578006 4.368015 4.977317 3.194111 2.222978 21 H 2.260332 4.419445 5.515087 4.191781 2.741082 22 C 2.479549 5.779081 6.064317 3.172827 2.635704 23 H 3.230551 6.539488 7.043468 3.986413 3.093107 11 12 13 14 15 11 O 0.000000 12 O 5.384379 0.000000 13 C 3.907998 3.907587 0.000000 14 H 4.753479 4.753017 1.097013 0.000000 15 H 3.690471 3.689727 1.095103 1.765865 0.000000 16 C 2.999041 4.604829 1.562979 2.239522 2.251035 17 H 2.700867 5.534899 2.283617 2.693239 2.727762 18 C 4.296515 5.070493 2.373838 2.693925 3.384190 19 H 4.729801 6.087763 3.343912 3.505587 4.335040 20 C 4.604944 2.999086 1.562991 2.239532 2.251048 21 H 5.535189 2.700986 2.283621 2.693196 2.727810 22 C 5.070184 4.296860 2.373858 2.693986 3.384204 23 H 6.087346 4.730293 3.343957 3.505706 4.335078 16 17 18 19 20 16 C 0.000000 17 H 1.094846 0.000000 18 C 1.529143 2.240764 0.000000 19 H 2.288353 2.606780 1.071222 0.000000 20 C 2.267782 3.321103 2.321771 3.379604 0.000000 21 H 3.321097 4.335080 3.294779 4.314902 1.094847 22 C 2.321718 3.294778 1.345895 2.195049 1.529157 23 H 3.379550 4.314916 2.195038 2.727330 2.288350 21 22 23 21 H 0.000000 22 C 2.240755 0.000000 23 H 2.606758 1.071222 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1643746 0.9666034 0.6087251 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.6146366670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000524 -0.000002 -0.000126 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301980625744E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.37D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.23D-04 Max=3.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=6.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.99D-08 Max=8.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=4.44D-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 -0.000306865 -0.000112816 0.000302785 2 6 -0.000717128 -0.000015148 -0.000556145 3 6 -0.000718702 0.000017880 -0.000552661 4 6 -0.000310460 0.000117996 0.000305774 5 6 0.000090840 0.000052399 0.001164995 6 6 0.000094058 -0.000049572 0.001164199 7 1 -0.000065709 0.000014249 -0.000136355 8 1 -0.000066056 -0.000014211 -0.000135695 9 1 -0.000007236 -0.000019294 0.000086383 10 1 -0.000006533 0.000019699 0.000086296 11 8 -0.001297633 -0.000224591 -0.000923893 12 8 -0.001286944 0.000230782 -0.000924710 13 6 0.001697161 -0.000002168 0.000464964 14 1 0.000178359 -0.000000059 -0.000035995 15 1 0.000201612 -0.000000188 0.000097558 16 6 0.000763993 0.000001032 0.000340834 17 1 0.000086421 -0.000001194 0.000027902 18 6 0.000393304 -0.000004197 -0.000505575 19 1 0.000014904 -0.000000490 -0.000073759 20 6 0.000764070 -0.000005699 0.000344570 21 1 0.000085821 0.000000665 0.000028241 22 6 0.000396885 -0.000004540 -0.000497533 23 1 0.000015839 -0.000000533 -0.000072180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697161 RMS 0.000472778 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 = 0.000000053 at pt 71 Maximum DWI gradient std dev = 0.012397580 at pt 36 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 = 0.30934 NET REACTION COORDINATE UP TO THIS POINT = 4.63436 # 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 -1.103034 -1.482376 -0.197268 2 6 0 -2.220950 -0.663559 0.360579 3 6 0 -2.219708 0.667917 0.360397 4 6 0 -1.100225 1.484461 -0.197622 5 6 0 0.159028 0.778407 -0.656506 6 6 0 0.157524 -0.778836 -0.656486 7 1 0 -3.048741 -1.252460 0.770721 8 1 0 -3.046399 1.258480 0.770363 9 1 0 0.411874 1.157170 -1.674477 10 1 0 0.409402 -1.158147 -1.674485 11 8 0 -1.191514 2.691890 -0.254233 12 8 0 -1.196653 -2.689643 -0.253520 13 6 0 1.138685 -0.001223 1.411722 14 1 0 1.913189 -0.001967 2.188712 15 1 0 0.167531 -0.000411 1.917828 16 6 0 1.319425 1.132818 0.351636 17 1 0 1.302411 2.166234 0.712276 18 6 0 2.612943 0.670607 -0.322312 19 1 0 3.335627 1.360771 -0.708197 20 6 0 1.317432 -1.135405 0.351442 21 1 0 1.298670 -2.168849 0.711916 22 6 0 2.611733 -0.675316 -0.322474 23 1 0 3.333178 -1.366675 -0.708537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493785 0.000000 3 C 2.486304 1.331476 0.000000 4 C 2.966838 2.486283 1.493778 0.000000 5 C 2.629609 2.962774 2.589341 1.514861 0.000000 6 C 1.514878 2.589373 2.962832 2.629638 1.557244 7 H 2.185324 1.095563 2.131550 3.496446 4.056006 8 H 3.496465 2.131554 1.095562 2.185327 3.541354 9 H 3.382941 3.793188 3.362337 2.138847 1.115194 10 H 2.138868 3.362270 3.793082 3.382820 2.202092 11 O 4.175592 3.563253 2.351898 1.212198 2.376385 12 O 1.212198 2.351876 3.563249 4.175592 3.745350 13 C 3.131767 3.582002 3.582155 3.132086 2.417668 14 H 4.120936 4.568466 4.568623 4.121252 3.432394 15 H 2.878226 2.927393 2.927655 2.878746 2.689577 16 C 3.606777 3.970051 3.569548 2.506001 1.577491 17 H 4.463831 4.532713 3.843709 2.658080 2.259856 18 C 4.296447 5.060916 4.880637 3.803357 2.478912 19 H 5.295870 6.009637 5.699446 4.466852 3.229953 20 C 2.506018 3.569716 3.970316 3.606970 2.453678 21 H 2.658202 3.844094 4.533187 4.464149 3.443499 22 C 3.803487 4.880730 5.060969 4.296377 2.870653 23 H 4.467074 5.699625 6.009719 5.295759 3.831359 6 7 8 9 10 6 C 0.000000 7 H 3.541380 0.000000 8 H 4.056066 2.510941 0.000000 9 H 2.202071 4.874543 4.236409 0.000000 10 H 1.115187 4.236353 4.874416 2.315318 0.000000 11 O 3.745350 4.478585 2.558331 2.635017 4.404865 12 O 2.376418 2.558280 4.478568 4.405048 2.635154 13 C 2.417611 4.417128 4.417365 3.375611 3.375648 14 H 3.432352 5.309914 5.310174 4.303693 4.303768 15 H 2.689449 3.637017 3.637420 3.782109 3.782005 16 C 2.453721 4.994603 4.387657 2.220220 3.190898 17 H 3.443503 5.533842 4.442920 2.740047 4.188747 18 C 2.870826 6.078452 5.793763 2.628650 3.166750 19 H 3.831570 7.055234 6.551859 3.086014 3.980132 20 C 1.577481 4.387820 4.994917 3.190655 2.220228 21 H 2.259840 4.443333 5.534403 4.188518 2.739931 22 C 2.478996 5.793888 6.078512 3.166275 2.628939 23 H 3.230022 6.552110 7.055323 3.979553 3.086260 11 12 13 14 15 11 O 0.000000 12 O 5.381536 0.000000 13 C 3.931678 3.931213 0.000000 14 H 4.781634 4.781132 1.097074 0.000000 15 H 3.716630 3.715874 1.095118 1.766551 0.000000 16 C 3.017051 4.616067 1.562849 2.239451 2.250338 17 H 2.725824 5.545956 2.283396 2.693326 2.726840 18 C 4.308610 5.080260 2.373113 2.692072 3.383568 19 H 4.740566 6.095420 3.342998 3.503208 4.334241 20 C 4.616258 3.016995 1.562854 2.239458 2.250344 21 H 5.546282 2.725790 2.283403 2.693314 2.726870 22 C 5.080100 4.308836 2.373121 2.692103 3.383573 23 H 6.095177 4.740955 3.343016 3.503263 4.334257 16 17 18 19 20 16 C 0.000000 17 H 1.094668 0.000000 18 C 1.530044 2.241599 0.000000 19 H 2.289165 2.607773 1.071217 0.000000 20 C 2.268224 3.321332 2.322492 3.380361 0.000000 21 H 3.321331 4.335085 3.295368 4.315569 1.094669 22 C 2.322463 3.295366 1.345923 2.195098 1.530052 23 H 3.380331 4.315572 2.195091 2.727447 2.289164 21 22 23 21 H 0.000000 22 C 2.241593 0.000000 23 H 2.607757 1.071217 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1652772 0.9597609 0.6061398 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.2428293345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000511 -0.000001 -0.000106 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.304908128460E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.52D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.23D-04 Max=3.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=6.78D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=3.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=8.00D-08 Max=8.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=4.46D-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 -0.000194492 -0.000057664 0.000170953 2 6 -0.000459943 -0.000014486 -0.000358536 3 6 -0.000459867 0.000014802 -0.000356655 4 6 -0.000195455 0.000059921 0.000172751 5 6 0.000065468 0.000026164 0.000781485 6 6 0.000065798 -0.000023893 0.000781115 7 1 -0.000034123 0.000009158 -0.000087679 8 1 -0.000034258 -0.000009138 -0.000087280 9 1 0.000000623 -0.000011133 0.000058561 10 1 0.000000846 0.000011404 0.000058525 11 8 -0.000699443 -0.000239467 -0.000644890 12 8 -0.000693567 0.000240959 -0.000645873 13 6 0.001108702 -0.000000081 0.000366390 14 1 0.000107273 -0.000000020 -0.000033469 15 1 0.000148436 0.000000064 0.000068693 16 6 0.000472640 -0.000012678 0.000294641 17 1 0.000055336 -0.000002407 0.000023486 18 6 0.000126033 0.000000138 -0.000383575 19 1 -0.000015658 -0.000005273 -0.000059416 20 6 0.000470610 0.000011761 0.000296853 21 1 0.000054822 0.000002266 0.000023834 22 6 0.000125682 -0.000004907 -0.000380899 23 1 -0.000015464 0.000004509 -0.000059014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108702 RMS 0.000303534 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 = 0.000000065 at pt 70 Maximum DWI gradient std dev = 0.016944501 at pt 73 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 = 0.31023 NET REACTION COORDINATE UP TO THIS POINT = 4.94459 # 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 -1.106086 -1.481726 -0.194183 2 6 0 -2.229308 -0.663499 0.353999 3 6 0 -2.228060 0.667856 0.353852 4 6 0 -1.103290 1.483831 -0.194501 5 6 0 0.160415 0.778538 -0.642146 6 6 0 0.158913 -0.778927 -0.642129 7 1 0 -3.061546 -1.252770 0.754441 8 1 0 -3.059191 1.258779 0.754156 9 1 0 0.412300 1.154758 -1.662170 10 1 0 0.409878 -1.155682 -1.662175 11 8 0 -1.200671 2.690140 -0.263472 12 8 0 -1.205740 -2.687870 -0.262782 13 6 0 1.159006 -0.001212 1.419075 14 1 0 1.942394 -0.001964 2.187226 15 1 0 0.193253 -0.000377 1.935389 16 6 0 1.327551 1.133001 0.357446 17 1 0 1.313501 2.166165 0.718344 18 6 0 2.614875 0.670578 -0.329979 19 1 0 3.333300 1.360779 -0.723630 20 6 0 1.325512 -1.135592 0.357298 21 1 0 1.309644 -2.168778 0.718065 22 6 0 2.613646 -0.675378 -0.330095 23 1 0 3.330814 -1.366814 -0.723872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493863 0.000000 3 C 2.485935 1.331355 0.000000 4 C 2.965557 2.485919 1.493859 0.000000 5 C 2.629351 2.963537 2.590188 1.514851 0.000000 6 C 1.514861 2.590211 2.963579 2.629372 1.557465 7 H 2.185436 1.095543 2.131660 3.496318 4.056809 8 H 3.496331 2.131662 1.095542 2.185440 3.542055 9 H 3.378095 3.788019 3.357517 2.135264 1.115991 10 H 2.135287 3.357455 3.787925 3.377983 2.200886 11 O 4.173512 3.561777 2.350797 1.212197 2.377008 12 O 1.212197 2.350785 3.561779 4.173517 3.745167 13 C 3.150422 3.612988 3.613111 3.150708 2.419468 14 H 4.141743 4.604503 4.604629 4.142028 3.433654 15 H 2.901336 2.968051 2.968257 2.901780 2.692856 16 C 3.614371 3.984805 3.585909 2.517283 1.577034 17 H 4.471489 4.548763 3.862699 2.672031 2.259657 18 C 4.300744 5.070867 4.890977 3.808475 2.476586 19 H 5.297952 6.016776 5.706999 4.469726 3.226894 20 C 2.517262 3.586033 3.985012 3.614546 2.453617 21 H 2.672076 3.862977 4.549120 4.471753 3.443483 22 C 3.808553 4.891046 5.070915 4.300719 2.868727 23 H 4.469883 5.707137 6.016848 5.297894 3.828922 6 7 8 9 10 6 C 0.000000 7 H 3.542074 0.000000 8 H 4.056852 2.511550 0.000000 9 H 2.200869 4.868655 4.230922 0.000000 10 H 1.115984 4.230868 4.868544 2.310441 0.000000 11 O 3.745166 4.477224 2.557040 2.629720 4.397793 12 O 2.377024 2.557004 4.477218 4.397969 2.629852 13 C 2.419419 4.452100 4.452289 3.374597 3.374625 14 H 3.433617 5.353205 5.353411 4.300818 4.300878 15 H 2.692753 3.681961 3.682278 3.784805 3.784722 16 C 2.453637 5.011355 4.406439 2.217432 3.187328 17 H 3.443476 5.552608 4.465990 2.738969 4.185460 18 C 2.868842 6.090729 5.806578 2.619255 3.157845 19 H 3.829062 7.064657 6.561874 3.074986 3.969866 20 C 1.577029 4.406556 5.011600 3.187148 2.217444 21 H 2.259646 4.466284 5.553032 4.185288 2.738883 22 C 2.476652 5.806669 6.090784 3.157490 2.619488 23 H 3.226957 6.562063 7.064734 3.969439 3.075200 11 12 13 14 15 11 O 0.000000 12 O 5.378012 0.000000 13 C 3.955049 3.954591 0.000000 14 H 4.809595 4.809093 1.097157 0.000000 15 H 3.743914 3.743227 1.095107 1.767179 0.000000 16 C 3.033501 4.626154 1.562659 2.239257 2.249685 17 H 2.749468 5.556153 2.283073 2.693307 2.725814 18 C 4.317574 5.087316 2.372772 2.690885 3.383242 19 H 4.747193 6.099739 3.342717 3.502109 4.333939 20 C 4.626358 3.033365 1.562662 2.239261 2.249688 21 H 5.556454 2.749304 2.283079 2.693305 2.725834 22 C 5.087255 4.317680 2.372778 2.690905 3.383246 23 H 6.099606 4.747432 3.342729 3.502144 4.333948 16 17 18 19 20 16 C 0.000000 17 H 1.094474 0.000000 18 C 1.530879 2.242617 0.000000 19 H 2.289898 2.609122 1.071202 0.000000 20 C 2.268594 3.321461 2.323157 3.381048 0.000000 21 H 3.321462 4.334945 3.296054 4.316416 1.094476 22 C 2.323142 3.296054 1.345957 2.195156 1.530881 23 H 3.381033 4.316420 2.195151 2.727594 2.289897 21 22 23 21 H 0.000000 22 C 2.242611 0.000000 23 H 2.609110 1.071202 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1661371 0.9535833 0.6039385 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.9129543437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000481 0.000000 -0.000097 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.306621194378E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.58D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=3.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.81D-05 Max=6.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=3.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=8.00D-08 Max=8.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=4.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103972 -0.000073214 0.000076864 2 6 -0.000212727 -0.000016441 -0.000174726 3 6 -0.000212439 0.000016146 -0.000173730 4 6 -0.000104063 0.000074126 0.000077874 5 6 0.000020150 0.000019228 0.000398560 6 6 0.000020024 -0.000018160 0.000398677 7 1 -0.000003599 0.000009016 -0.000047303 8 1 -0.000003725 -0.000008981 -0.000047056 9 1 0.000000191 -0.000005361 0.000030233 10 1 0.000000280 0.000005458 0.000030237 11 8 -0.000283810 -0.000178617 -0.000329012 12 8 -0.000281442 0.000178563 -0.000330426 13 6 0.000547202 0.000000549 0.000184285 14 1 0.000036704 0.000000036 -0.000034754 15 1 0.000094761 0.000000099 0.000029050 16 6 0.000231835 -0.000022034 0.000159003 17 1 0.000028177 -0.000003100 0.000011021 18 6 0.000008942 0.000003617 -0.000190542 19 1 -0.000024629 -0.000009386 -0.000025581 20 6 0.000230515 0.000022258 0.000160694 21 1 0.000027905 0.000003084 0.000011336 22 6 0.000008326 -0.000005881 -0.000189286 23 1 -0.000024605 0.000008995 -0.000025419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547202 RMS 0.000149613 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 = 0.000000094 at pt 47 Maximum DWI gradient std dev = 0.033240932 at pt 147 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 = 0.31053 NET REACTION COORDINATE UP TO THIS POINT = 5.25512 # 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 -1.108979 -1.481166 -0.191464 2 6 0 -2.236631 -0.663502 0.348620 3 6 0 -2.235372 0.667786 0.348524 4 6 0 -1.106177 1.483238 -0.191680 5 6 0 0.161665 0.778585 -0.628117 6 6 0 0.160189 -0.778974 -0.628015 7 1 0 -3.072606 -1.253079 0.740636 8 1 0 -3.070230 1.259000 0.740455 9 1 0 0.412921 1.152298 -1.650095 10 1 0 0.410725 -1.153298 -1.649945 11 8 0 -1.208962 2.688294 -0.273637 12 8 0 -1.214040 -2.686041 -0.273228 13 6 0 1.178549 -0.001029 1.426609 14 1 0 1.970784 -0.001729 2.185761 15 1 0 0.218444 -0.000092 1.953271 16 6 0 1.335008 1.133219 0.363470 17 1 0 1.323915 2.166169 0.724507 18 6 0 2.615784 0.670505 -0.337550 19 1 0 3.329635 1.360687 -0.739395 20 6 0 1.332866 -1.135700 0.363608 21 1 0 1.319824 -2.168583 0.724770 22 6 0 2.614512 -0.675487 -0.337470 23 1 0 3.327057 -1.367062 -0.739233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493942 0.000000 3 C 2.485627 1.331289 0.000000 4 C 2.964405 2.485627 1.493942 0.000000 5 C 2.629007 2.964026 2.590731 1.514739 0.000000 6 C 1.514741 2.590733 2.964027 2.629006 1.557560 7 H 2.185558 1.095506 2.131769 3.496211 4.057296 8 H 3.496210 2.131768 1.095506 2.185558 3.542447 9 H 3.373266 3.783136 3.353011 2.131702 1.116794 10 H 2.131705 3.353007 3.783128 3.373255 2.199622 11 O 4.171468 3.560596 2.350117 1.212206 2.377239 12 O 1.212208 2.350118 3.560597 4.171471 3.744615 13 C 3.168872 3.642030 3.642037 3.168892 2.421518 14 H 4.162316 4.638466 4.638474 4.162336 3.435071 15 H 2.924982 3.007060 3.007073 2.925014 2.696874 16 C 3.621607 3.998128 3.600619 2.527862 1.576625 17 H 4.478954 4.563531 3.880082 2.685356 2.259603 18 C 4.304055 5.079009 4.899430 3.812454 2.473624 19 H 5.298835 6.021995 5.712528 4.471179 3.222928 20 C 2.527857 3.600625 3.998138 3.621617 2.453511 21 H 2.685351 3.880094 4.563548 4.478968 3.443463 22 C 3.812456 4.899433 5.079010 4.304053 2.866228 23 H 4.471184 5.712534 6.021996 5.298829 3.825684 6 7 8 9 10 6 C 0.000000 7 H 3.542450 0.000000 8 H 4.057297 2.512080 0.000000 9 H 2.199621 4.863161 4.225927 0.000000 10 H 1.116793 4.225924 4.863152 2.305598 0.000000 11 O 3.744611 4.476197 2.556478 2.623819 4.390381 12 O 2.377243 2.556476 4.476198 4.390400 2.623835 13 C 2.421515 4.484474 4.484485 3.373789 3.373790 14 H 3.435069 5.393519 5.393530 4.297965 4.297969 15 H 2.696867 3.724443 3.724461 3.788148 3.788142 16 C 2.453513 5.026304 4.423128 2.214735 3.183756 17 H 3.443464 5.569642 4.486838 2.737987 4.182201 18 C 2.866236 6.100856 5.817145 2.609119 3.148162 19 H 3.825695 7.071843 6.569518 3.062682 3.958441 20 C 1.576623 4.423134 5.026316 3.183745 2.214735 21 H 2.259600 4.486852 5.569663 4.182189 2.737980 22 C 2.473626 5.817150 6.100857 3.148140 2.609133 23 H 3.222929 6.569528 7.071843 3.958413 3.062692 11 12 13 14 15 11 O 0.000000 12 O 5.374338 0.000000 13 C 3.977877 3.977841 0.000000 14 H 4.836905 4.836865 1.097246 0.000000 15 H 3.771475 3.771423 1.095068 1.767696 0.000000 16 C 3.048925 4.635707 1.562454 2.238987 2.249127 17 H 2.772070 5.566025 2.282723 2.693229 2.724814 18 C 4.324840 5.092945 2.372521 2.689799 3.383016 19 H 4.751667 6.102319 3.342605 3.501312 4.333783 20 C 4.635720 3.048909 1.562454 2.238989 2.249126 21 H 5.566043 2.772044 2.282724 2.693232 2.724813 22 C 5.092941 4.324843 2.372521 2.689801 3.383015 23 H 6.102308 4.751676 3.342604 3.501314 4.333781 16 17 18 19 20 16 C 0.000000 17 H 1.094283 0.000000 18 C 1.531640 2.243636 0.000000 19 H 2.290544 2.610503 1.071174 0.000000 20 C 2.268920 3.321546 2.323763 3.381663 0.000000 21 H 3.321546 4.334754 3.296734 4.317275 1.094283 22 C 2.323761 3.296732 1.345992 2.195210 1.531640 23 H 3.381660 4.317272 2.195208 2.727750 2.290542 21 22 23 21 H 0.000000 22 C 2.243637 0.000000 23 H 2.610502 1.071173 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1667781 0.9480259 0.6020458 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6167639790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000465 0.000002 -0.000042 Rot= 1.000000 0.000003 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168621038E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.60D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=3.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.80D-05 Max=6.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=3.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=8.00D-08 Max=8.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.18D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=4.48D-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 -0.000021044 -0.000099252 -0.000007102 2 6 0.000004137 -0.000014566 -0.000002059 3 6 0.000004158 0.000014339 -0.000002042 4 6 -0.000020865 0.000096773 -0.000006741 5 6 -0.000015327 0.000018383 0.000020841 6 6 -0.000016221 -0.000018664 0.000021081 7 1 0.000018048 0.000007108 -0.000008522 8 1 0.000017883 -0.000007004 -0.000008452 9 1 -0.000001266 0.000000021 0.000002458 10 1 -0.000001366 -0.000000140 0.000002272 11 8 0.000018195 -0.000128158 -0.000000607 12 8 0.000018952 0.000131361 -0.000000700 13 6 0.000017283 -0.000000010 -0.000015725 14 1 -0.000028122 -0.000000085 -0.000032186 15 1 0.000037801 0.000000086 -0.000012566 16 6 0.000025920 -0.000026404 -0.000001266 17 1 0.000003742 -0.000003046 -0.000003143 18 6 -0.000027037 0.000005137 0.000017916 19 1 -0.000019479 -0.000010710 0.000011350 20 6 0.000026666 0.000026723 -0.000000963 21 1 0.000003950 0.000002946 -0.000003011 22 6 -0.000027035 -0.000005047 0.000018068 23 1 -0.000018973 0.000010207 0.000011101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131361 RMS 0.000031435 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 = 0.000000069 at pt 163 Maximum DWI gradient std dev = 0.176705480 at pt 319 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108938 -1.481201 -0.191385 2 6 0 -2.236882 -0.663483 0.347935 3 6 0 -2.235625 0.667806 0.347830 4 6 0 -1.106143 1.483299 -0.191640 5 6 0 0.161559 0.778594 -0.628283 6 6 0 0.160068 -0.778964 -0.628229 7 1 0 -3.073030 -1.253042 0.739513 8 1 0 -3.070656 1.259007 0.739313 9 1 0 0.412777 1.152355 -1.650241 10 1 0 0.410477 -1.153291 -1.650174 11 8 0 -1.208446 2.688381 -0.272725 12 8 0 -1.213487 -2.686111 -0.272173 13 6 0 1.178392 -0.001123 1.426360 14 1 0 1.970572 -0.001857 2.185468 15 1 0 0.218387 -0.000230 1.953053 16 6 0 1.334882 1.133178 0.363341 17 1 0 1.323761 2.166116 0.724416 18 6 0 2.615664 0.670536 -0.337535 19 1 0 3.329498 1.360730 -0.739190 20 6 0 1.332773 -1.135719 0.363345 21 1 0 1.319744 -2.168634 0.724425 22 6 0 2.614405 -0.675458 -0.337545 23 1 0 3.326946 -1.366978 -0.739212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964502 2.485635 1.493916 0.000000 5 C 2.629015 2.963969 2.590669 1.514707 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557559 7 H 2.185471 1.095470 2.131741 3.496176 4.057213 8 H 3.496181 2.131742 1.095470 2.185473 3.542363 9 H 3.373351 3.782945 3.352777 2.131704 1.116784 10 H 2.131716 3.352740 3.782892 3.373287 2.199636 11 O 4.171563 3.560603 2.350087 1.212132 2.377104 12 O 1.212132 2.350085 3.560608 4.171569 3.744562 13 C 3.168534 3.642227 3.642280 3.168680 2.421459 14 H 4.161883 4.638636 4.638691 4.162032 3.434942 15 H 2.924669 3.007434 3.007522 2.924884 2.696867 16 C 3.621458 3.998216 3.600740 2.527685 1.576621 17 H 4.478799 4.563611 3.880203 2.685112 2.259585 18 C 4.303951 5.079044 4.899463 3.812312 2.473629 19 H 5.298714 6.021948 5.712473 4.470989 3.222889 20 C 2.527655 3.600790 3.998301 3.621544 2.453500 21 H 2.685101 3.880312 4.563756 4.478919 3.443452 22 C 3.812331 4.899491 5.079064 4.303951 2.866225 23 H 4.471044 5.712529 6.021977 5.298698 3.825632 6 7 8 9 10 6 C 0.000000 7 H 3.542371 0.000000 8 H 4.057225 2.512050 0.000000 9 H 2.199628 4.862891 4.225595 0.000000 10 H 1.116780 4.225562 4.862830 2.305647 0.000000 11 O 3.744556 4.476172 2.556395 2.623984 4.390526 12 O 2.377107 2.556383 4.476175 4.390629 2.624059 13 C 2.421436 4.484824 4.484905 3.373744 3.373758 14 H 3.434925 5.393901 5.393990 4.297859 4.297888 15 H 2.696821 3.725003 3.725138 3.788135 3.788099 16 C 2.453505 5.026454 4.423342 2.214759 3.183819 17 H 3.443446 5.569796 4.487089 2.737991 4.182251 18 C 2.866270 6.100936 5.817228 2.609226 3.148367 19 H 3.825687 7.071826 6.569497 3.062791 3.958645 20 C 1.576620 4.423389 5.026555 3.183741 2.214768 21 H 2.259580 4.487204 5.569970 4.182176 2.737957 22 C 2.473657 5.817265 6.100959 3.148212 2.609333 23 H 3.222917 6.569574 7.071856 3.958459 3.062892 11 12 13 14 15 11 O 0.000000 12 O 5.374494 0.000000 13 C 3.977099 3.976840 0.000000 14 H 4.835933 4.835643 1.097176 0.000000 15 H 3.770752 3.770392 1.094996 1.767532 0.000000 16 C 3.048237 4.635195 1.562414 2.238874 2.249080 17 H 2.771122 5.565511 2.282714 2.693167 2.724785 18 C 4.324317 5.092519 2.372383 2.689573 3.382848 19 H 4.751124 6.101945 3.342380 3.500992 4.333520 20 C 4.635313 3.048120 1.562415 2.238875 2.249081 21 H 5.565667 2.770965 2.282717 2.693167 2.724792 22 C 5.092524 4.324321 2.372387 2.689582 3.382850 23 H 6.101912 4.751186 3.342386 3.501008 4.333524 16 17 18 19 20 16 C 0.000000 17 H 1.094284 0.000000 18 C 1.531558 2.243549 0.000000 19 H 2.290381 2.610320 1.071098 0.000000 20 C 2.268899 3.321531 2.323704 3.381530 0.000000 21 H 3.321532 4.334752 3.296673 4.317139 1.094286 22 C 2.323701 3.296675 1.345995 2.195162 1.531557 23 H 3.381527 4.317142 2.195161 2.727709 2.290379 21 22 23 21 H 0.000000 22 C 2.243546 0.000000 23 H 2.610315 1.071099 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668425 0.9481705 0.6020637 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6270599806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= -0.000020 -0.000001 -0.000035 Rot= 1.000000 -0.000002 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168545934E-01 A.U. after 9 cycles NFock= 8 Conv=0.78D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002622 -0.000000532 0.000001848 2 6 -0.000004927 -0.000000142 -0.000003555 3 6 -0.000004919 -0.000000095 -0.000003470 4 6 -0.000002557 0.000000283 0.000002089 5 6 0.000001020 -0.000000139 0.000011086 6 6 0.000001102 0.000000025 0.000011369 7 1 -0.000000735 -0.000000130 -0.000000743 8 1 -0.000000738 0.000000112 -0.000000725 9 1 0.000000073 -0.000000092 0.000000543 10 1 0.000000118 0.000000062 0.000000584 11 8 -0.000008452 -0.000003246 -0.000011218 12 8 -0.000008654 0.000003301 -0.000012285 13 6 0.000015776 0.000000529 0.000004450 14 1 0.000002434 0.000000058 0.000000432 15 1 0.000000728 0.000000065 0.000001695 16 6 0.000005363 -0.000001575 0.000004266 17 1 0.000000650 0.000001511 0.000000910 18 6 -0.000011347 -0.000013193 0.000000768 19 1 0.000011670 0.000011732 -0.000007735 20 6 0.000005171 0.000001899 0.000005037 21 1 0.000000612 -0.000001449 0.000001029 22 6 -0.000011439 0.000012870 0.000001290 23 1 0.000011672 -0.000011855 -0.000007668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015776 RMS 0.000005969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000014 Magnitude of corrector gradient = 0.0000497960 Magnitude of analytic gradient = 0.0000495792 Magnitude of difference = 0.0000020571 Angle between gradients (degrees)= 2.3591 Pt 18 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 38 Maximum DWI gradient std dev = 0.202907768 at pt 731 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108937 -1.481202 -0.191382 2 6 0 -2.236895 -0.663482 0.347907 3 6 0 -2.235638 0.667807 0.347801 4 6 0 -1.106142 1.483301 -0.191638 5 6 0 0.161557 0.778594 -0.628288 6 6 0 0.160065 -0.778964 -0.628235 7 1 0 -3.073052 -1.253041 0.739465 8 1 0 -3.070678 1.259007 0.739265 9 1 0 0.412773 1.152357 -1.650245 10 1 0 0.410470 -1.153290 -1.650181 11 8 0 -1.208428 2.688385 -0.272689 12 8 0 -1.213469 -2.686115 -0.272134 13 6 0 1.178387 -0.001126 1.426354 14 1 0 1.970567 -0.001861 2.185464 15 1 0 0.218380 -0.000234 1.953047 16 6 0 1.334879 1.133177 0.363337 17 1 0 1.323756 2.166114 0.724414 18 6 0 2.615662 0.670537 -0.337538 19 1 0 3.329490 1.360728 -0.739191 20 6 0 1.332771 -1.135720 0.363337 21 1 0 1.319742 -2.168636 0.724415 22 6 0 2.614402 -0.675457 -0.337550 23 1 0 3.326947 -1.366981 -0.739222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963969 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185470 1.095470 2.131740 3.496177 4.057213 8 H 3.496181 2.131741 1.095470 2.185472 3.542363 9 H 3.373354 3.782939 3.352769 2.131704 1.116783 10 H 2.131717 3.352731 3.782884 3.373288 2.199636 11 O 4.171567 3.560604 2.350087 1.212131 2.377102 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168524 3.642241 3.642295 3.168674 2.421458 14 H 4.161874 4.638652 4.638708 4.162025 3.434942 15 H 2.924657 3.007449 3.007540 2.924877 2.696867 16 C 3.621454 3.998223 3.600750 2.527680 1.576621 17 H 4.478794 4.563618 3.880212 2.685105 2.259585 18 C 4.303949 5.079050 4.899470 3.812308 2.473630 19 H 5.298707 6.021948 5.712472 4.470981 3.222884 20 C 2.527649 3.600800 3.998311 3.621542 2.453500 21 H 2.685094 3.880324 4.563767 4.478918 3.443452 22 C 3.812328 4.899498 5.079070 4.303949 2.866225 23 H 4.471045 5.712539 6.021987 5.298701 3.825636 6 7 8 9 10 6 C 0.000000 7 H 3.542372 0.000000 8 H 4.057226 2.512049 0.000000 9 H 2.199629 4.862883 4.225585 0.000000 10 H 1.116780 4.225551 4.862821 2.305649 0.000000 11 O 3.744556 4.476172 2.556393 2.623993 4.390534 12 O 2.377105 2.556381 4.476175 4.390640 2.624069 13 C 2.421435 4.484846 4.484928 3.373744 3.373758 14 H 3.434925 5.393927 5.394018 4.297861 4.297891 15 H 2.696820 3.725028 3.725166 3.788136 3.788098 16 C 2.453505 5.026466 4.423356 2.214760 3.183822 17 H 3.443446 5.569809 4.487105 2.737992 4.182253 18 C 2.866272 6.100947 5.817238 2.609228 3.148373 19 H 3.825683 7.071828 6.569500 3.062789 3.958645 20 C 1.576620 4.423405 5.026570 3.183741 2.214770 21 H 2.259580 4.487224 5.569986 4.182177 2.737957 22 C 2.473658 5.817276 6.100969 3.148213 2.609338 23 H 3.222922 6.569588 7.071870 3.958464 3.062899 11 12 13 14 15 11 O 0.000000 12 O 5.374502 0.000000 13 C 3.977073 3.976807 0.000000 14 H 4.835903 4.835606 1.097177 0.000000 15 H 3.770724 3.770355 1.094998 1.767534 0.000000 16 C 3.048215 4.635179 1.562414 2.238874 2.249081 17 H 2.771090 5.565496 2.282714 2.693167 2.724786 18 C 4.324302 5.092507 2.372383 2.689573 3.382849 19 H 4.751106 6.101930 3.342375 3.500990 4.333517 20 C 4.635300 3.048095 1.562415 2.238876 2.249082 21 H 5.565655 2.770929 2.282717 2.693167 2.724794 22 C 5.092512 4.324305 2.372386 2.689583 3.382851 23 H 6.101908 4.751175 3.342392 3.501015 4.333531 16 17 18 19 20 16 C 0.000000 17 H 1.094285 0.000000 18 C 1.531557 2.243549 0.000000 19 H 2.290376 2.610317 1.071093 0.000000 20 C 2.268899 3.321531 2.323704 3.381525 0.000000 21 H 3.321533 4.334752 3.296674 4.317134 1.094286 22 C 2.323700 3.296674 1.345995 2.195157 1.531556 23 H 3.381533 4.317148 2.195166 2.727710 2.290383 21 22 23 21 H 0.000000 22 C 2.243546 0.000000 23 H 2.610318 1.071105 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668441 0.9481739 0.6020635 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6272155927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= -0.000002 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168524693E-01 A.U. after 7 cycles NFock= 6 Conv=0.29D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002447 0.000000884 0.000002093 2 6 -0.000005145 0.000000032 -0.000003574 3 6 -0.000005120 -0.000000266 -0.000003518 4 6 -0.000002400 -0.000000962 0.000002314 5 6 0.000001187 -0.000000292 0.000011146 6 6 0.000001277 0.000000203 0.000011384 7 1 -0.000000762 -0.000000125 -0.000000770 8 1 -0.000000782 0.000000120 -0.000000749 9 1 0.000000073 -0.000000103 0.000000580 10 1 0.000000121 0.000000083 0.000000639 11 8 -0.000008901 -0.000001570 -0.000011451 12 8 -0.000009139 0.000001387 -0.000012561 13 6 0.000015769 0.000000553 0.000005492 14 1 0.000001973 0.000000063 0.000000006 15 1 0.000001411 0.000000068 0.000001318 16 6 0.000005266 -0.000001547 0.000004469 17 1 0.000000650 0.000001541 0.000000937 18 6 -0.000012860 -0.000015036 0.000001303 19 1 0.000013685 0.000013611 -0.000008724 20 6 0.000005338 0.000001767 0.000005131 21 1 0.000000613 -0.000001377 0.000001015 22 6 -0.000009382 0.000010640 -0.000000130 23 1 0.000009573 -0.000009676 -0.000006350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015769 RMS 0.000006005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000498822 Magnitude of analytic gradient = 0.0000498772 Magnitude of difference = 0.0000012903 Angle between gradients (degrees)= 1.4822 Pt 18 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 38 Maximum DWI gradient std dev = 0.203741612 at pt 188 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108937 -1.481202 -0.191382 2 6 0 -2.236896 -0.663482 0.347906 3 6 0 -2.235638 0.667806 0.347800 4 6 0 -1.106142 1.483301 -0.191637 5 6 0 0.161557 0.778594 -0.628287 6 6 0 0.160065 -0.778964 -0.628234 7 1 0 -3.073054 -1.253041 0.739463 8 1 0 -3.070680 1.259008 0.739263 9 1 0 0.412773 1.152357 -1.650245 10 1 0 0.410470 -1.153291 -1.650180 11 8 0 -1.208429 2.688386 -0.272690 12 8 0 -1.213470 -2.686115 -0.272135 13 6 0 1.178389 -0.001126 1.426354 14 1 0 1.970571 -0.001861 2.185466 15 1 0 0.218380 -0.000234 1.953050 16 6 0 1.334879 1.133177 0.363337 17 1 0 1.323757 2.166120 0.724416 18 6 0 2.615658 0.670533 -0.337537 19 1 0 3.329536 1.360773 -0.739219 20 6 0 1.332772 -1.135720 0.363338 21 1 0 1.319742 -2.168641 0.724418 22 6 0 2.614399 -0.675454 -0.337549 23 1 0 3.326986 -1.367019 -0.739244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963968 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185471 1.095471 2.131741 3.496177 4.057214 8 H 3.496182 2.131742 1.095471 2.185472 3.542364 9 H 3.373354 3.782938 3.352769 2.131704 1.116784 10 H 2.131717 3.352731 3.782884 3.373288 2.199637 11 O 4.171567 3.560604 2.350087 1.212131 2.377102 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168526 3.642244 3.642298 3.168675 2.421458 14 H 4.161879 4.638658 4.638714 4.162030 3.434945 15 H 2.924659 3.007452 3.007542 2.924879 2.696869 16 C 3.621454 3.998224 3.600751 2.527681 1.576621 17 H 4.478800 4.563623 3.880216 2.685108 2.259589 18 C 4.303944 5.079046 4.899466 3.812306 2.473626 19 H 5.298773 6.022011 5.712528 4.471029 3.222938 20 C 2.527650 3.600801 3.998312 3.621542 2.453499 21 H 2.685097 3.880327 4.563771 4.478923 3.443457 22 C 3.812326 4.899495 5.079066 4.303945 2.866220 23 H 4.471085 5.712586 6.022040 5.298756 3.825690 6 7 8 9 10 6 C 0.000000 7 H 3.542372 0.000000 8 H 4.057227 2.512050 0.000000 9 H 2.199629 4.862883 4.225585 0.000000 10 H 1.116781 4.225551 4.862821 2.305649 0.000000 11 O 3.744556 4.476173 2.556393 2.623993 4.390534 12 O 2.377105 2.556381 4.476176 4.390640 2.624069 13 C 2.421435 4.484850 4.484932 3.373745 3.373759 14 H 3.434928 5.393935 5.394025 4.297864 4.297894 15 H 2.696822 3.725031 3.725169 3.788138 3.788101 16 C 2.453504 5.026468 4.423359 2.214760 3.183822 17 H 3.443451 5.569814 4.487109 2.737996 4.182259 18 C 2.866266 6.100943 5.817236 2.609226 3.148368 19 H 3.825747 7.071894 6.569553 3.062828 3.958701 20 C 1.576620 4.423407 5.026572 3.183741 2.214770 21 H 2.259584 4.487227 5.569991 4.182182 2.737961 22 C 2.473654 5.817274 6.100966 3.148209 2.609336 23 H 3.222967 6.569632 7.071925 3.958512 3.062931 11 12 13 14 15 11 O 0.000000 12 O 5.374503 0.000000 13 C 3.977075 3.976810 0.000000 14 H 4.835908 4.835611 1.097180 0.000000 15 H 3.770727 3.770358 1.095001 1.767539 0.000000 16 C 3.048216 4.635180 1.562414 2.238877 2.249084 17 H 2.771092 5.565502 2.282718 2.693172 2.724791 18 C 4.324301 5.092502 2.372378 2.689571 3.382848 19 H 4.751140 6.101997 3.342440 3.501048 4.333583 20 C 4.635301 3.048097 1.562415 2.238878 2.249085 21 H 5.565661 2.770931 2.282721 2.693172 2.724799 22 C 5.092508 4.324305 2.372381 2.689581 3.382850 23 H 6.101964 4.751204 3.342446 3.501063 4.333587 16 17 18 19 20 16 C 0.000000 17 H 1.094291 0.000000 18 C 1.531554 2.243553 0.000000 19 H 2.290434 2.610356 1.071169 0.000000 20 C 2.268898 3.321536 2.323698 3.381594 0.000000 21 H 3.321537 4.334763 3.296673 4.317206 1.094292 22 C 2.323695 3.296675 1.345987 2.195218 1.531553 23 H 3.381590 4.317209 2.195216 2.727793 2.290431 21 22 23 21 H 0.000000 22 C 2.243550 0.000000 23 H 2.610351 1.071168 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668435 0.9481731 0.6020631 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6268481494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168527823E-01 A.U. after 5 cycles NFock= 4 Conv=0.53D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002184 0.000000549 0.000001908 2 6 -0.000005576 -0.000000263 -0.000003355 3 6 -0.000005560 0.000000046 -0.000003281 4 6 -0.000002141 -0.000000693 0.000002145 5 6 0.000000801 0.000000175 0.000010748 6 6 0.000000887 -0.000000264 0.000011020 7 1 -0.000000438 0.000000142 -0.000000906 8 1 -0.000000437 -0.000000163 -0.000000893 9 1 0.000000001 -0.000000246 0.000000997 10 1 0.000000051 0.000000217 0.000001035 11 8 -0.000008843 -0.000001976 -0.000011384 12 8 -0.000009068 0.000001863 -0.000012476 13 6 0.000014658 0.000000542 0.000008029 14 1 0.000000799 0.000000062 -0.000001101 15 1 0.000003078 0.000000065 0.000000441 16 6 0.000006246 0.000002083 0.000004902 17 1 0.000000728 -0.000001496 -0.000000179 18 6 0.000012445 0.000012947 -0.000012778 19 1 -0.000012259 -0.000011913 0.000005839 20 6 0.000006014 -0.000001738 0.000005703 21 1 0.000000692 0.000001540 -0.000000051 22 6 0.000012145 -0.000013119 -0.000012117 23 1 -0.000012042 0.000011640 0.000005753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014658 RMS 0.000006400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000531172 Magnitude of analytic gradient = 0.0000531629 Magnitude of difference = 0.0000005303 Angle between gradients (degrees)= 0.5696 Pt 18 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 36 Maximum DWI gradient std dev = 0.202402008 at pt 183 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108938 -1.481202 -0.191382 2 6 0 -2.236897 -0.663482 0.347903 3 6 0 -2.235640 0.667807 0.347798 4 6 0 -1.106143 1.483301 -0.191638 5 6 0 0.161557 0.778594 -0.628284 6 6 0 0.160066 -0.778964 -0.628231 7 1 0 -3.073055 -1.253041 0.739458 8 1 0 -3.070681 1.259008 0.739259 9 1 0 0.412774 1.152357 -1.650242 10 1 0 0.410471 -1.153290 -1.650179 11 8 0 -1.208431 2.688385 -0.272693 12 8 0 -1.213471 -2.686114 -0.272138 13 6 0 1.178392 -0.001127 1.426356 14 1 0 1.970570 -0.001862 2.185461 15 1 0 0.218390 -0.000234 1.953050 16 6 0 1.334880 1.133177 0.363339 17 1 0 1.323758 2.166118 0.724417 18 6 0 2.615661 0.670535 -0.337536 19 1 0 3.329515 1.360748 -0.739196 20 6 0 1.332773 -1.135720 0.363339 21 1 0 1.319744 -2.168641 0.724418 22 6 0 2.614400 -0.675453 -0.337547 23 1 0 3.326998 -1.367027 -0.739243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963969 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185470 1.095470 2.131740 3.496176 4.057213 8 H 3.496181 2.131741 1.095470 2.185472 3.542363 9 H 3.373353 3.782938 3.352768 2.131704 1.116784 10 H 2.131717 3.352731 3.782883 3.373287 2.199636 11 O 4.171567 3.560604 2.350086 1.212131 2.377103 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168530 3.642249 3.642303 3.168679 2.421459 14 H 4.161875 4.638657 4.638713 4.162027 3.434938 15 H 2.924663 3.007462 3.007553 2.924884 2.696866 16 C 3.621456 3.998227 3.600754 2.527683 1.576621 17 H 4.478799 4.563624 3.880218 2.685110 2.259588 18 C 4.303949 5.079051 4.899471 3.812309 2.473628 19 H 5.298740 6.021980 5.712502 4.471007 3.222912 20 C 2.527652 3.600804 3.998314 3.621543 2.453499 21 H 2.685099 3.880330 4.563773 4.478924 3.443456 22 C 3.812327 4.899497 5.079068 4.303945 2.866220 23 H 4.471098 5.712600 6.022056 5.298772 3.825705 6 7 8 9 10 6 C 0.000000 7 H 3.542372 0.000000 8 H 4.057226 2.512050 0.000000 9 H 2.199629 4.862881 4.225583 0.000000 10 H 1.116781 4.225550 4.862819 2.305648 0.000000 11 O 3.744556 4.476172 2.556393 2.623992 4.390533 12 O 2.377105 2.556380 4.476175 4.390639 2.624069 13 C 2.421435 4.484855 4.484937 3.373745 3.373759 14 H 3.434921 5.393935 5.394025 4.297857 4.297887 15 H 2.696819 3.725042 3.725180 3.788135 3.788098 16 C 2.453504 5.026470 4.423361 2.214759 3.183821 17 H 3.443449 5.569815 4.487111 2.737994 4.182256 18 C 2.866269 6.100947 5.817240 2.609226 3.148370 19 H 3.825714 7.071861 6.569527 3.062811 3.958673 20 C 1.576619 4.423409 5.026573 3.183740 2.214769 21 H 2.259583 4.487230 5.569993 4.182180 2.737960 22 C 2.473654 5.817275 6.100966 3.148208 2.609335 23 H 3.222981 6.569645 7.071940 3.958525 3.062943 11 12 13 14 15 11 O 0.000000 12 O 5.374502 0.000000 13 C 3.977080 3.976814 0.000000 14 H 4.835907 4.835610 1.097172 0.000000 15 H 3.770733 3.770363 1.094993 1.767527 0.000000 16 C 3.048220 4.635182 1.562414 2.238871 2.249078 17 H 2.771096 5.565502 2.282717 2.693167 2.724786 18 C 4.324304 5.092507 2.372380 2.689568 3.382843 19 H 4.751126 6.101964 3.342402 3.501008 4.333539 20 C 4.635303 3.048099 1.562415 2.238872 2.249079 21 H 5.565663 2.770935 2.282721 2.693168 2.724794 22 C 5.092509 4.324307 2.372381 2.689575 3.382841 23 H 6.101980 4.751215 3.342457 3.501067 4.333591 16 17 18 19 20 16 C 0.000000 17 H 1.094289 0.000000 18 C 1.531556 2.243552 0.000000 19 H 2.290402 2.610334 1.071127 0.000000 20 C 2.268898 3.321535 2.323701 3.381555 0.000000 21 H 3.321537 4.334761 3.296675 4.317167 1.094291 22 C 2.323694 3.296672 1.345989 2.195183 1.531553 23 H 3.381604 4.317220 2.195229 2.727777 2.290443 21 22 23 21 H 0.000000 22 C 2.243550 0.000000 23 H 2.610356 1.071182 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668439 0.9481719 0.6020627 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6268829866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168532817E-01 A.U. after 5 cycles NFock= 4 Conv=0.81D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002216 0.000000484 0.000001922 2 6 -0.000005168 -0.000000022 -0.000003501 3 6 -0.000005100 -0.000000277 -0.000003461 4 6 -0.000002132 -0.000000541 0.000002120 5 6 0.000000901 0.000000071 0.000010821 6 6 0.000000954 -0.000000186 0.000010988 7 1 -0.000000772 -0.000000104 -0.000000739 8 1 -0.000000863 0.000000150 -0.000000683 9 1 0.000000032 -0.000000192 0.000000848 10 1 0.000000060 0.000000199 0.000000965 11 8 -0.000008751 -0.000002089 -0.000011323 12 8 -0.000008973 0.000001915 -0.000012447 13 6 0.000015144 0.000000604 0.000003657 14 1 0.000003767 0.000000066 0.000001733 15 1 -0.000000542 0.000000081 0.000002368 16 6 0.000005377 0.000001234 0.000004768 17 1 0.000000685 -0.000000574 0.000000169 18 6 -0.000000531 -0.000001811 -0.000005179 19 1 0.000002019 0.000002288 -0.000002496 20 6 0.000006539 -0.000001419 0.000004965 21 1 0.000000687 0.000001139 0.000000085 22 6 0.000015865 -0.000017418 -0.000013832 23 1 -0.000016981 0.000016405 0.000008253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017418 RMS 0.000006134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000509815 Magnitude of analytic gradient = 0.0000509555 Magnitude of difference = 0.0000002491 Angle between gradients (degrees)= 0.2785 Pt 18 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 36 Maximum DWI gradient std dev = 0.202508681 at pt 274 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108938 -1.481203 -0.191382 2 6 0 -2.236896 -0.663482 0.347905 3 6 0 -2.235639 0.667806 0.347799 4 6 0 -1.106143 1.483300 -0.191638 5 6 0 0.161557 0.778593 -0.628286 6 6 0 0.160066 -0.778964 -0.628232 7 1 0 -3.073055 -1.253042 0.739461 8 1 0 -3.070681 1.259008 0.739261 9 1 0 0.412773 1.152356 -1.650245 10 1 0 0.410471 -1.153291 -1.650179 11 8 0 -1.208430 2.688385 -0.272691 12 8 0 -1.213470 -2.686115 -0.272136 13 6 0 1.178391 -0.001125 1.426354 14 1 0 1.970574 -0.001859 2.185466 15 1 0 0.218381 -0.000232 1.953053 16 6 0 1.334879 1.133177 0.363337 17 1 0 1.323757 2.166121 0.724415 18 6 0 2.615658 0.670532 -0.337536 19 1 0 3.329542 1.360776 -0.739219 20 6 0 1.332772 -1.135719 0.363339 21 1 0 1.319742 -2.168640 0.724420 22 6 0 2.614400 -0.675454 -0.337547 23 1 0 3.326986 -1.367015 -0.739232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963968 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629019 1.557558 7 H 2.185471 1.095471 2.131741 3.496177 4.057214 8 H 3.496182 2.131742 1.095471 2.185473 3.542364 9 H 3.373354 3.782938 3.352768 2.131704 1.116784 10 H 2.131717 3.352731 3.782884 3.373288 2.199637 11 O 4.171567 3.560604 2.350087 1.212131 2.377103 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168528 3.642246 3.642300 3.168676 2.421458 14 H 4.161882 4.638662 4.638718 4.162032 3.434946 15 H 2.924662 3.007455 3.007546 2.924881 2.696870 16 C 3.621455 3.998225 3.600752 2.527681 1.576621 17 H 4.478800 4.563624 3.880218 2.685109 2.259589 18 C 4.303944 5.079046 4.899467 3.812307 2.473626 19 H 5.298780 6.022017 5.712535 4.471035 3.222945 20 C 2.527651 3.600802 3.998313 3.621542 2.453499 21 H 2.685098 3.880328 4.563772 4.478923 3.443457 22 C 3.812327 4.899496 5.079068 4.303946 2.866222 23 H 4.471085 5.712584 6.022037 5.298753 3.825688 6 7 8 9 10 6 C 0.000000 7 H 3.542372 0.000000 8 H 4.057227 2.512051 0.000000 9 H 2.199629 4.862882 4.225584 0.000000 10 H 1.116781 4.225551 4.862821 2.305648 0.000000 11 O 3.744556 4.476173 2.556393 2.623993 4.390534 12 O 2.377105 2.556381 4.476176 4.390639 2.624069 13 C 2.421435 4.484853 4.484935 3.373745 3.373758 14 H 3.434928 5.393940 5.394029 4.297865 4.297894 15 H 2.696823 3.725035 3.725172 3.788140 3.788103 16 C 2.453504 5.026469 4.423360 2.214760 3.183821 17 H 3.443451 5.569816 4.487111 2.737996 4.182258 18 C 2.866266 6.100944 5.817237 2.609227 3.148367 19 H 3.825753 7.071901 6.569559 3.062834 3.958706 20 C 1.576619 4.423408 5.026573 3.183742 2.214769 21 H 2.259584 4.487228 5.569992 4.182182 2.737961 22 C 2.473655 5.817276 6.100968 3.148211 2.609336 23 H 3.222966 6.569631 7.071922 3.958512 3.062933 11 12 13 14 15 11 O 0.000000 12 O 5.374503 0.000000 13 C 3.977076 3.976813 0.000000 14 H 4.835909 4.835616 1.097181 0.000000 15 H 3.770728 3.770362 1.095002 1.767541 0.000000 16 C 3.048217 4.635181 1.562414 2.238877 2.249084 17 H 2.771092 5.565503 2.282718 2.693173 2.724792 18 C 4.324302 5.092503 2.372377 2.689570 3.382848 19 H 4.751145 6.102004 3.342444 3.501050 4.333588 20 C 4.635301 3.048098 1.562415 2.238879 2.249086 21 H 5.565661 2.770933 2.282721 2.693173 2.724799 22 C 5.092510 4.324307 2.372381 2.689579 3.382850 23 H 6.101961 4.751205 3.342437 3.501052 4.333580 16 17 18 19 20 16 C 0.000000 17 H 1.094291 0.000000 18 C 1.531554 2.243553 0.000000 19 H 2.290438 2.610359 1.071175 0.000000 20 C 2.268898 3.321536 2.323697 3.381599 0.000000 21 H 3.321537 4.334763 3.296673 4.317211 1.094292 22 C 2.323695 3.296675 1.345987 2.195223 1.531553 23 H 3.381584 4.317202 2.195210 2.727792 2.290426 21 22 23 21 H 0.000000 22 C 2.243550 0.000000 23 H 2.610346 1.071161 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668437 0.9481725 0.6020629 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6268160302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168529708E-01 A.U. after 5 cycles NFock= 4 Conv=0.82D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002165 0.000000548 0.000001911 2 6 -0.000005599 -0.000000290 -0.000003341 3 6 -0.000005591 0.000000075 -0.000003271 4 6 -0.000002125 -0.000000728 0.000002132 5 6 0.000000802 0.000000173 0.000010702 6 6 0.000000918 -0.000000258 0.000011008 7 1 -0.000000397 0.000000169 -0.000000921 8 1 -0.000000391 -0.000000196 -0.000000911 9 1 -0.000000006 -0.000000252 0.000000998 10 1 0.000000052 0.000000211 0.000001017 11 8 -0.000008819 -0.000001936 -0.000011365 12 8 -0.000009046 0.000001840 -0.000012461 13 6 0.000014560 0.000000541 0.000008489 14 1 0.000000408 0.000000059 -0.000001418 15 1 0.000003469 0.000000062 0.000000190 16 6 0.000006394 0.000002079 0.000004860 17 1 0.000000727 -0.000001513 -0.000000193 18 6 0.000014207 0.000014888 -0.000013568 19 1 -0.000014305 -0.000013871 0.000006843 20 6 0.000005817 -0.000001621 0.000005845 21 1 0.000000685 0.000001463 -0.000000019 22 6 0.000010103 -0.000010618 -0.000010633 23 1 -0.000009700 0.000009174 0.000004104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014888 RMS 0.000006385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000530035 Magnitude of analytic gradient = 0.0000530412 Magnitude of difference = 0.0000002783 Angle between gradients (degrees)= 0.2979 Pt 18 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 36 Maximum DWI gradient std dev = 0.202446977 at pt 183 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108938 -1.481202 -0.191383 2 6 0 -2.236897 -0.663482 0.347903 3 6 0 -2.235640 0.667807 0.347798 4 6 0 -1.106143 1.483301 -0.191638 5 6 0 0.161557 0.778594 -0.628285 6 6 0 0.160066 -0.778964 -0.628232 7 1 0 -3.073055 -1.253041 0.739458 8 1 0 -3.070681 1.259008 0.739258 9 1 0 0.412774 1.152357 -1.650243 10 1 0 0.410471 -1.153290 -1.650179 11 8 0 -1.208430 2.688386 -0.272692 12 8 0 -1.213470 -2.686115 -0.272137 13 6 0 1.178390 -0.001127 1.426356 14 1 0 1.970567 -0.001862 2.185462 15 1 0 0.218389 -0.000235 1.953048 16 6 0 1.334880 1.133177 0.363339 17 1 0 1.323758 2.166114 0.724416 18 6 0 2.615663 0.670537 -0.337536 19 1 0 3.329492 1.360725 -0.739182 20 6 0 1.332772 -1.135720 0.363339 21 1 0 1.319743 -2.168636 0.724416 22 6 0 2.614403 -0.675457 -0.337549 23 1 0 3.326956 -1.366986 -0.739220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963969 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185470 1.095470 2.131740 3.496176 4.057213 8 H 3.496181 2.131741 1.095470 2.185472 3.542363 9 H 3.373353 3.782937 3.352768 2.131703 1.116784 10 H 2.131716 3.352730 3.782883 3.373287 2.199636 11 O 4.171567 3.560604 2.350087 1.212131 2.377103 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168528 3.642247 3.642302 3.168678 2.421459 14 H 4.161873 4.638655 4.638711 4.162025 3.434938 15 H 2.924661 3.007460 3.007551 2.924883 2.696866 16 C 3.621456 3.998226 3.600753 2.527682 1.576621 17 H 4.478795 4.563621 3.880216 2.685108 2.259584 18 C 4.303951 5.079053 4.899473 3.812310 2.473631 19 H 5.298707 6.021948 5.712474 4.470983 3.222885 20 C 2.527651 3.600804 3.998314 3.621543 2.453500 21 H 2.685097 3.880328 4.563770 4.478920 3.443452 22 C 3.812329 4.899500 5.079072 4.303949 2.866224 23 H 4.471054 5.712549 6.021998 5.298711 3.825646 6 7 8 9 10 6 C 0.000000 7 H 3.542372 0.000000 8 H 4.057226 2.512049 0.000000 9 H 2.199628 4.862881 4.225583 0.000000 10 H 1.116780 4.225549 4.862819 2.305648 0.000000 11 O 3.744556 4.476172 2.556393 2.623992 4.390533 12 O 2.377105 2.556380 4.476175 4.390639 2.624069 13 C 2.421435 4.484853 4.484936 3.373744 3.373759 14 H 3.434920 5.393932 5.394023 4.297856 4.297886 15 H 2.696818 3.725041 3.725179 3.788134 3.788097 16 C 2.453505 5.026469 4.423360 2.214759 3.183821 17 H 3.443446 5.569812 4.487110 2.737992 4.182252 18 C 2.866272 6.100950 5.817241 2.609228 3.148373 19 H 3.825682 7.071829 6.569502 3.062792 3.958646 20 C 1.576620 4.423409 5.026573 3.183740 2.214769 21 H 2.259580 4.487228 5.569990 4.182176 2.737957 22 C 2.473658 5.817278 6.100971 3.148212 2.609337 23 H 3.222931 6.569598 7.071881 3.958473 3.062907 11 12 13 14 15 11 O 0.000000 12 O 5.374503 0.000000 13 C 3.977078 3.976812 0.000000 14 H 4.835905 4.835607 1.097172 0.000000 15 H 3.770731 3.770360 1.094993 1.767526 0.000000 16 C 3.048218 4.635182 1.562415 2.238871 2.249078 17 H 2.771095 5.565498 2.282714 2.693165 2.724783 18 C 4.324304 5.092510 2.372383 2.689570 3.382845 19 H 4.751109 6.101930 3.342369 3.500980 4.333506 20 C 4.635303 3.048098 1.562416 2.238872 2.249079 21 H 5.565658 2.770933 2.282717 2.693165 2.724791 22 C 5.092513 4.324308 2.372385 2.689579 3.382845 23 H 6.101919 4.751183 3.342398 3.501016 4.333533 16 17 18 19 20 16 C 0.000000 17 H 1.094285 0.000000 18 C 1.531557 2.243549 0.000000 19 H 2.290373 2.610314 1.071088 0.000000 20 C 2.268899 3.321531 2.323704 3.381521 0.000000 21 H 3.321533 4.334752 3.296674 4.317129 1.094286 22 C 2.323699 3.296674 1.345995 2.195154 1.531556 23 H 3.381541 4.317155 2.195174 2.727712 2.290390 21 22 23 21 H 0.000000 22 C 2.243546 0.000000 23 H 2.610322 1.071114 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668443 0.9481726 0.6020629 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6271451739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168530552E-01 A.U. after 5 cycles NFock= 4 Conv=0.67D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002380 0.000000273 0.000001959 2 6 -0.000005094 0.000000051 -0.000003562 3 6 -0.000005051 -0.000000299 -0.000003497 4 6 -0.000002337 -0.000000364 0.000002181 5 6 0.000001166 -0.000000215 0.000011067 6 6 0.000001225 0.000000109 0.000011293 7 1 -0.000000846 -0.000000163 -0.000000706 8 1 -0.000000885 0.000000173 -0.000000675 9 1 0.000000078 -0.000000098 0.000000564 10 1 0.000000119 0.000000086 0.000000642 11 8 -0.000008730 -0.000002208 -0.000011335 12 8 -0.000008965 0.000002062 -0.000012461 13 6 0.000015877 0.000000565 0.000002721 14 1 0.000003932 0.000000063 0.000001867 15 1 -0.000000948 0.000000076 0.000002579 16 6 0.000005108 -0.000001418 0.000004296 17 1 0.000000644 0.000001566 0.000000945 18 6 -0.000013965 -0.000016463 0.000002301 19 1 0.000015028 0.000015085 -0.000009808 20 6 0.000005545 0.000001581 0.000004784 21 1 0.000000616 -0.000001352 0.000000999 22 6 -0.000006604 0.000007618 -0.000001299 23 1 0.000006467 -0.000006728 -0.000004856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016463 RMS 0.000005938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000493851 Magnitude of analytic gradient = 0.0000493256 Magnitude of difference = 0.0000005330 Angle between gradients (degrees)= 0.6148 Pt 18 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 38 Maximum DWI gradient std dev = 0.202601645 at pt 187 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108938 -1.481202 -0.191381 2 6 0 -2.236897 -0.663482 0.347905 3 6 0 -2.235640 0.667806 0.347799 4 6 0 -1.106143 1.483300 -0.191637 5 6 0 0.161557 0.778593 -0.628284 6 6 0 0.160065 -0.778964 -0.628230 7 1 0 -3.073056 -1.253042 0.739460 8 1 0 -3.070682 1.259008 0.739260 9 1 0 0.412772 1.152356 -1.650243 10 1 0 0.410471 -1.153291 -1.650177 11 8 0 -1.208431 2.688385 -0.272692 12 8 0 -1.213472 -2.686115 -0.272137 13 6 0 1.178395 -0.001125 1.426356 14 1 0 1.970580 -0.001859 2.185465 15 1 0 0.218386 -0.000232 1.953056 16 6 0 1.334881 1.133177 0.363338 17 1 0 1.323760 2.166121 0.724416 18 6 0 2.615658 0.670533 -0.337540 19 1 0 3.329533 1.360771 -0.739225 20 6 0 1.332773 -1.135719 0.363340 21 1 0 1.319745 -2.168641 0.724421 22 6 0 2.614399 -0.675454 -0.337550 23 1 0 3.326987 -1.367021 -0.739247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963968 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185471 1.095471 2.131741 3.496177 4.057214 8 H 3.496182 2.131742 1.095471 2.185472 3.542364 9 H 3.373353 3.782937 3.352767 2.131704 1.116785 10 H 2.131716 3.352730 3.782883 3.373288 2.199636 11 O 4.171567 3.560604 2.350087 1.212131 2.377102 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168532 3.642251 3.642305 3.168680 2.421459 14 H 4.161885 4.638668 4.638724 4.162035 3.434946 15 H 2.924666 3.007462 3.007552 2.924885 2.696871 16 C 3.621456 3.998228 3.600754 2.527683 1.576621 17 H 4.478802 4.563627 3.880221 2.685112 2.259589 18 C 4.303945 5.079048 4.899468 3.812307 2.473625 19 H 5.298771 6.022010 5.712528 4.471028 3.222935 20 C 2.527653 3.600805 3.998315 3.621543 2.453499 21 H 2.685101 3.880331 4.563774 4.478925 3.443457 22 C 3.812327 4.899497 5.079068 4.303945 2.866220 23 H 4.471087 5.712589 6.022043 5.298759 3.825692 6 7 8 9 10 6 C 0.000000 7 H 3.542372 0.000000 8 H 4.057227 2.512050 0.000000 9 H 2.199629 4.862881 4.225583 0.000000 10 H 1.116781 4.225550 4.862820 2.305648 0.000000 11 O 3.744556 4.476173 2.556393 2.623992 4.390533 12 O 2.377105 2.556381 4.476176 4.390638 2.624068 13 C 2.421435 4.484858 4.484940 3.373745 3.373758 14 H 3.434929 5.393946 5.394036 4.297864 4.297893 15 H 2.696824 3.725042 3.725179 3.788140 3.788103 16 C 2.453504 5.026472 4.423363 2.214760 3.183820 17 H 3.443451 5.569819 4.487114 2.737996 4.182257 18 C 2.866265 6.100945 5.817239 2.609224 3.148364 19 H 3.825743 7.071893 6.569553 3.062823 3.958695 20 C 1.576619 4.423411 5.026575 3.183741 2.214769 21 H 2.259584 4.487231 5.569995 4.182182 2.737961 22 C 2.473654 5.817276 6.100968 3.148208 2.609333 23 H 3.222968 6.569635 7.071929 3.958512 3.062930 11 12 13 14 15 11 O 0.000000 12 O 5.374502 0.000000 13 C 3.977080 3.976817 0.000000 14 H 4.835914 4.835620 1.097181 0.000000 15 H 3.770732 3.770367 1.095002 1.767541 0.000000 16 C 3.048220 4.635183 1.562414 2.238877 2.249084 17 H 2.771096 5.565505 2.282718 2.693173 2.724792 18 C 4.324303 5.092504 2.372378 2.689571 3.382848 19 H 4.751140 6.101995 3.342438 3.501046 4.333582 20 C 4.635303 3.048101 1.562415 2.238878 2.249085 21 H 5.565663 2.770937 2.282721 2.693173 2.724799 22 C 5.092509 4.324307 2.372381 2.689580 3.382850 23 H 6.101967 4.751206 3.342447 3.501064 4.333590 16 17 18 19 20 16 C 0.000000 17 H 1.094291 0.000000 18 C 1.531555 2.243554 0.000000 19 H 2.290432 2.610356 1.071166 0.000000 20 C 2.268898 3.321536 2.323698 3.381592 0.000000 21 H 3.321538 4.334763 3.296674 4.317205 1.094292 22 C 2.323695 3.296675 1.345987 2.195216 1.531553 23 H 3.381593 4.317211 2.195218 2.727793 2.290433 21 22 23 21 H 0.000000 22 C 2.243551 0.000000 23 H 2.610352 1.071171 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668436 0.9481717 0.6020627 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6267714338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168535571E-01 A.U. after 5 cycles NFock= 4 Conv=0.99D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002156 0.000000534 0.000001894 2 6 -0.000005472 -0.000000223 -0.000003332 3 6 -0.000005499 0.000000029 -0.000003254 4 6 -0.000002100 -0.000000693 0.000002130 5 6 0.000000795 0.000000180 0.000010669 6 6 0.000000887 -0.000000271 0.000010933 7 1 -0.000000500 0.000000096 -0.000000868 8 1 -0.000000458 -0.000000148 -0.000000875 9 1 0.000000002 -0.000000245 0.000000988 10 1 0.000000048 0.000000217 0.000001030 11 8 -0.000008783 -0.000001958 -0.000011310 12 8 -0.000009001 0.000001852 -0.000012393 13 6 0.000014511 0.000000559 0.000008398 14 1 0.000000448 0.000000062 -0.000001381 15 1 0.000003429 0.000000065 0.000000207 16 6 0.000006153 0.000002098 0.000004923 17 1 0.000000721 -0.000001543 -0.000000200 18 6 0.000011724 0.000012138 -0.000012324 19 1 -0.000011434 -0.000011117 0.000005428 20 6 0.000006019 -0.000001823 0.000005698 21 1 0.000000693 0.000001670 -0.000000101 22 6 0.000012803 -0.000013883 -0.000012431 23 1 -0.000012832 0.000012403 0.000006173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014511 RMS 0.000006386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000529599 Magnitude of analytic gradient = 0.0000530486 Magnitude of difference = 0.0000005430 Angle between gradients (degrees)= 0.5791 Pt 18 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 36 Maximum DWI gradient std dev = 0.202595561 at pt 274 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108937 -1.481202 -0.191383 2 6 0 -2.236896 -0.663482 0.347904 3 6 0 -2.235639 0.667807 0.347799 4 6 0 -1.106142 1.483301 -0.191638 5 6 0 0.161557 0.778594 -0.628287 6 6 0 0.160065 -0.778964 -0.628234 7 1 0 -3.073053 -1.253041 0.739460 8 1 0 -3.070679 1.259007 0.739261 9 1 0 0.412774 1.152357 -1.650244 10 1 0 0.410471 -1.153290 -1.650180 11 8 0 -1.208429 2.688386 -0.272691 12 8 0 -1.213469 -2.686115 -0.272135 13 6 0 1.178388 -0.001127 1.426355 14 1 0 1.970565 -0.001862 2.185463 15 1 0 0.218384 -0.000235 1.953046 16 6 0 1.334879 1.133177 0.363338 17 1 0 1.323756 2.166114 0.724415 18 6 0 2.615663 0.670537 -0.337535 19 1 0 3.329496 1.360729 -0.739182 20 6 0 1.332771 -1.135720 0.363338 21 1 0 1.319742 -2.168636 0.724415 22 6 0 2.614403 -0.675457 -0.337547 23 1 0 3.326952 -1.366980 -0.739213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963969 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185470 1.095470 2.131740 3.496176 4.057213 8 H 3.496180 2.131741 1.095470 2.185472 3.542363 9 H 3.373354 3.782938 3.352768 2.131704 1.116784 10 H 2.131717 3.352731 3.782884 3.373288 2.199636 11 O 4.171567 3.560604 2.350087 1.212131 2.377103 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168526 3.642243 3.642298 3.168675 2.421459 14 H 4.161872 4.638651 4.638708 4.162024 3.434939 15 H 2.924658 3.007454 3.007545 2.924879 2.696866 16 C 3.621455 3.998224 3.600751 2.527681 1.576621 17 H 4.478794 4.563619 3.880213 2.685106 2.259584 18 C 4.303950 5.079051 4.899471 3.812310 2.473631 19 H 5.298712 6.021952 5.712477 4.470986 3.222889 20 C 2.527650 3.600802 3.998312 3.621542 2.453500 21 H 2.685095 3.880325 4.563768 4.478918 3.443452 22 C 3.812329 4.899499 5.079071 4.303950 2.866226 23 H 4.471048 5.712542 6.021990 5.298703 3.825639 6 7 8 9 10 6 C 0.000000 7 H 3.542371 0.000000 8 H 4.057226 2.512049 0.000000 9 H 2.199629 4.862882 4.225583 0.000000 10 H 1.116780 4.225550 4.862819 2.305648 0.000000 11 O 3.744556 4.476172 2.556393 2.623993 4.390534 12 O 2.377105 2.556380 4.476175 4.390640 2.624070 13 C 2.421435 4.484848 4.484931 3.373744 3.373758 14 H 3.434921 5.393927 5.394018 4.297858 4.297888 15 H 2.696818 3.725033 3.725172 3.788134 3.788097 16 C 2.453505 5.026467 4.423358 2.214760 3.183822 17 H 3.443446 5.569809 4.487107 2.737992 4.182253 18 C 2.866272 6.100948 5.817240 2.609229 3.148374 19 H 3.825687 7.071832 6.569504 3.062796 3.958651 20 C 1.576620 4.423406 5.026571 3.183741 2.214769 21 H 2.259580 4.487225 5.569987 4.182176 2.737957 22 C 2.473659 5.817277 6.100970 3.148214 2.609339 23 H 3.222925 6.569590 7.071872 3.958468 3.062905 11 12 13 14 15 11 O 0.000000 12 O 5.374503 0.000000 13 C 3.977075 3.976809 0.000000 14 H 4.835902 4.835605 1.097173 0.000000 15 H 3.770727 3.770357 1.094994 1.767528 0.000000 16 C 3.048216 4.635180 1.562415 2.238872 2.249079 17 H 2.771092 5.565496 2.282714 2.693166 2.724784 18 C 4.324303 5.092509 2.372383 2.689570 3.382845 19 H 4.751111 6.101935 3.342374 3.500984 4.333512 20 C 4.635301 3.048096 1.562416 2.238874 2.249080 21 H 5.565656 2.770930 2.282717 2.693166 2.724791 22 C 5.092514 4.324307 2.372386 2.689580 3.382847 23 H 6.101911 4.751179 3.342389 3.501008 4.333525 16 17 18 19 20 16 C 0.000000 17 H 1.094284 0.000000 18 C 1.531557 2.243549 0.000000 19 H 2.290377 2.610317 1.071094 0.000000 20 C 2.268899 3.321531 2.323704 3.381526 0.000000 21 H 3.321532 4.334752 3.296673 4.317134 1.094286 22 C 2.323700 3.296674 1.345995 2.195158 1.531556 23 H 3.381532 4.317146 2.195166 2.727710 2.290383 21 22 23 21 H 0.000000 22 C 2.243546 0.000000 23 H 2.610316 1.071104 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668442 0.9481733 0.6020632 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6271890621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168526277E-01 A.U. after 6 cycles NFock= 5 Conv=0.44D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002373 0.000000282 0.000001970 2 6 -0.000005027 0.000000136 -0.000003638 3 6 -0.000005017 -0.000000352 -0.000003558 4 6 -0.000002331 -0.000000388 0.000002192 5 6 0.000001166 -0.000000221 0.000011112 6 6 0.000001253 0.000000126 0.000011367 7 1 -0.000000960 -0.000000242 -0.000000660 8 1 -0.000000958 0.000000221 -0.000000649 9 1 0.000000075 -0.000000098 0.000000565 10 1 0.000000122 0.000000077 0.000000621 11 8 -0.000008770 -0.000002191 -0.000011387 12 8 -0.000009003 0.000002045 -0.000012500 13 6 0.000015857 0.000000547 0.000003494 14 1 0.000003392 0.000000061 0.000001348 15 1 -0.000000299 0.000000071 0.000002238 16 6 0.000005288 -0.000001482 0.000004313 17 1 0.000000645 0.000001580 0.000000949 18 6 -0.000012440 -0.000014702 0.000001412 19 1 0.000013209 0.000013277 -0.000008768 20 6 0.000005329 0.000001738 0.000004989 21 1 0.000000608 -0.000001451 0.000001040 22 6 -0.000009546 0.000010991 0.000000337 23 1 0.000009780 -0.000010024 -0.000006787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015857 RMS 0.000005969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000496103 Magnitude of analytic gradient = 0.0000495794 Magnitude of difference = 0.0000005535 Angle between gradients (degrees)= 0.6384 Pt 18 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 38 Maximum DWI gradient std dev = 0.202890068 at pt 188 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108937 -1.481202 -0.191382 2 6 0 -2.236895 -0.663482 0.347906 3 6 0 -2.235638 0.667806 0.347800 4 6 0 -1.106142 1.483301 -0.191638 5 6 0 0.161556 0.778594 -0.628288 6 6 0 0.160065 -0.778964 -0.628235 7 1 0 -3.073052 -1.253041 0.739463 8 1 0 -3.070678 1.259007 0.739264 9 1 0 0.412772 1.152357 -1.650246 10 1 0 0.410470 -1.153291 -1.650181 11 8 0 -1.208428 2.688386 -0.272688 12 8 0 -1.213468 -2.686115 -0.272133 13 6 0 1.178387 -0.001126 1.426353 14 1 0 1.970567 -0.001861 2.185463 15 1 0 0.218381 -0.000234 1.953047 16 6 0 1.334878 1.133177 0.363337 17 1 0 1.323756 2.166114 0.724413 18 6 0 2.615662 0.670537 -0.337538 19 1 0 3.329491 1.360729 -0.739192 20 6 0 1.332771 -1.135720 0.363337 21 1 0 1.319741 -2.168636 0.724415 22 6 0 2.614402 -0.675457 -0.337550 23 1 0 3.326946 -1.366980 -0.739221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963968 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185470 1.095470 2.131740 3.496176 4.057213 8 H 3.496181 2.131741 1.095470 2.185472 3.542363 9 H 3.373354 3.782938 3.352768 2.131704 1.116783 10 H 2.131717 3.352731 3.782884 3.373288 2.199636 11 O 4.171568 3.560604 2.350087 1.212131 2.377102 12 O 1.212131 2.350084 3.560609 4.171574 3.744562 13 C 3.168524 3.642241 3.642295 3.168674 2.421458 14 H 4.161873 4.638652 4.638709 4.162025 3.434942 15 H 2.924657 3.007450 3.007541 2.924878 2.696867 16 C 3.621454 3.998223 3.600750 2.527680 1.576621 17 H 4.478794 4.563618 3.880212 2.685105 2.259585 18 C 4.303949 5.079050 4.899470 3.812308 2.473630 19 H 5.298708 6.021949 5.712473 4.470982 3.222885 20 C 2.527649 3.600800 3.998311 3.621542 2.453500 21 H 2.685094 3.880324 4.563767 4.478918 3.443452 22 C 3.812328 4.899498 5.079070 4.303949 2.866225 23 H 4.471044 5.712537 6.021986 5.298700 3.825635 6 7 8 9 10 6 C 0.000000 7 H 3.542371 0.000000 8 H 4.057226 2.512049 0.000000 9 H 2.199629 4.862882 4.225584 0.000000 10 H 1.116780 4.225550 4.862820 2.305649 0.000000 11 O 3.744556 4.476172 2.556393 2.623993 4.390535 12 O 2.377105 2.556380 4.476175 4.390641 2.624070 13 C 2.421435 4.484846 4.484929 3.373744 3.373758 14 H 3.434924 5.393928 5.394018 4.297861 4.297890 15 H 2.696820 3.725029 3.725167 3.788136 3.788099 16 C 2.453505 5.026466 4.423357 2.214760 3.183822 17 H 3.443446 5.569809 4.487105 2.737992 4.182253 18 C 2.866271 6.100946 5.817238 2.609228 3.148373 19 H 3.825684 7.071829 6.569501 3.062790 3.958646 20 C 1.576620 4.423405 5.026570 3.183742 2.214770 21 H 2.259580 4.487224 5.569986 4.182177 2.737957 22 C 2.473658 5.817276 6.100969 3.148214 2.609338 23 H 3.222921 6.569586 7.071868 3.958463 3.062898 11 12 13 14 15 11 O 0.000000 12 O 5.374504 0.000000 13 C 3.977072 3.976807 0.000000 14 H 4.835902 4.835605 1.097177 0.000000 15 H 3.770724 3.770355 1.094997 1.767533 0.000000 16 C 3.048214 4.635179 1.562414 2.238874 2.249081 17 H 2.771089 5.565496 2.282714 2.693167 2.724786 18 C 4.324301 5.092507 2.372383 2.689573 3.382849 19 H 4.751106 6.101931 3.342377 3.500991 4.333518 20 C 4.635300 3.048095 1.562415 2.238876 2.249082 21 H 5.565655 2.770928 2.282717 2.693167 2.724793 22 C 5.092512 4.324305 2.372386 2.689582 3.382850 23 H 6.101907 4.751174 3.342390 3.501013 4.333529 16 17 18 19 20 16 C 0.000000 17 H 1.094285 0.000000 18 C 1.531557 2.243549 0.000000 19 H 2.290377 2.610318 1.071094 0.000000 20 C 2.268899 3.321531 2.323704 3.381526 0.000000 21 H 3.321533 4.334752 3.296674 4.317135 1.094286 22 C 2.323700 3.296675 1.345995 2.195159 1.531556 23 H 3.381531 4.317146 2.195165 2.727710 2.290382 21 22 23 21 H 0.000000 22 C 2.243546 0.000000 23 H 2.610317 1.071103 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668439 0.9481741 0.6020635 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6272132949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168524297E-01 A.U. after 5 cycles NFock= 4 Conv=0.34D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002386 0.000000288 0.000001991 2 6 -0.000005137 0.000000081 -0.000003596 3 6 -0.000005127 -0.000000302 -0.000003526 4 6 -0.000002339 -0.000000421 0.000002216 5 6 0.000001162 -0.000000215 0.000011164 6 6 0.000001242 0.000000121 0.000011416 7 1 -0.000000901 -0.000000190 -0.000000701 8 1 -0.000000899 0.000000170 -0.000000688 9 1 0.000000075 -0.000000104 0.000000582 10 1 0.000000121 0.000000080 0.000000633 11 8 -0.000008830 -0.000002161 -0.000011416 12 8 -0.000009057 0.000002042 -0.000012523 13 6 0.000015822 0.000000555 0.000005250 14 1 0.000002118 0.000000061 0.000000158 15 1 0.000001223 0.000000069 0.000001407 16 6 0.000005332 -0.000001529 0.000004421 17 1 0.000000653 0.000001519 0.000000927 18 6 -0.000012460 -0.000014559 0.000001073 19 1 0.000013189 0.000013118 -0.000008422 20 6 0.000005336 0.000001814 0.000005117 21 1 0.000000619 -0.000001414 0.000001030 22 6 -0.000009943 0.000011273 0.000000200 23 1 0.000010186 -0.000010296 -0.000006713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015822 RMS 0.000005999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000498684 Magnitude of analytic gradient = 0.0000498340 Magnitude of difference = 0.0000000933 Angle between gradients (degrees)= 0.0996 Pt 18 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 38 Maximum DWI gradient std dev = 0.202600417 at pt 189 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108938 -1.481202 -0.191381 2 6 0 -2.236897 -0.663482 0.347904 3 6 0 -2.235640 0.667806 0.347799 4 6 0 -1.106143 1.483300 -0.191637 5 6 0 0.161557 0.778594 -0.628284 6 6 0 0.160065 -0.778964 -0.628230 7 1 0 -3.073057 -1.253042 0.739460 8 1 0 -3.070683 1.259008 0.739260 9 1 0 0.412773 1.152356 -1.650242 10 1 0 0.410470 -1.153290 -1.650178 11 8 0 -1.208431 2.688385 -0.272692 12 8 0 -1.213471 -2.686115 -0.272137 13 6 0 1.178394 -0.001126 1.426356 14 1 0 1.970577 -0.001861 2.185465 15 1 0 0.218387 -0.000234 1.953054 16 6 0 1.334881 1.133177 0.363339 17 1 0 1.323759 2.166119 0.724417 18 6 0 2.615659 0.670534 -0.337539 19 1 0 3.329521 1.360759 -0.739215 20 6 0 1.332773 -1.135720 0.363339 21 1 0 1.319745 -2.168641 0.724419 22 6 0 2.614398 -0.675453 -0.337550 23 1 0 3.326993 -1.367027 -0.739252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963968 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185471 1.095472 2.131741 3.496177 4.057214 8 H 3.496182 2.131742 1.095471 2.185473 3.542364 9 H 3.373353 3.782937 3.352767 2.131704 1.116784 10 H 2.131716 3.352730 3.782883 3.373287 2.199636 11 O 4.171567 3.560604 2.350087 1.212131 2.377103 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168531 3.642250 3.642304 3.168680 2.421459 14 H 4.161882 4.638665 4.638721 4.162034 3.434945 15 H 2.924664 3.007461 3.007552 2.924885 2.696869 16 C 3.621456 3.998227 3.600754 2.527683 1.576621 17 H 4.478801 4.563626 3.880220 2.685111 2.259589 18 C 4.303947 5.079049 4.899469 3.812308 2.473626 19 H 5.298753 6.021993 5.712513 4.471015 3.222921 20 C 2.527652 3.600805 3.998315 3.621544 2.453499 21 H 2.685100 3.880331 4.563774 4.478925 3.443457 22 C 3.812326 4.899496 5.079067 4.303944 2.866219 23 H 4.471094 5.712597 6.022052 5.298768 3.825701 6 7 8 9 10 6 C 0.000000 7 H 3.542373 0.000000 8 H 4.057227 2.512051 0.000000 9 H 2.199629 4.862882 4.225584 0.000000 10 H 1.116781 4.225550 4.862820 2.305648 0.000000 11 O 3.744556 4.476173 2.556393 2.623992 4.390533 12 O 2.377105 2.556381 4.476176 4.390638 2.624068 13 C 2.421435 4.484858 4.484940 3.373745 3.373759 14 H 3.434927 5.393943 5.394034 4.297862 4.297892 15 H 2.696822 3.725042 3.725179 3.788138 3.788101 16 C 2.453504 5.026472 4.423363 2.214760 3.183821 17 H 3.443451 5.569818 4.487114 2.737995 4.182257 18 C 2.866267 6.100947 5.817240 2.609224 3.148367 19 H 3.825726 7.071876 6.569539 3.062813 3.958681 20 C 1.576619 4.423411 5.026575 3.183741 2.214769 21 H 2.259584 4.487232 5.569995 4.182181 2.737961 22 C 2.473653 5.817276 6.100968 3.148207 2.609333 23 H 3.222976 6.569643 7.071938 3.958519 3.062935 11 12 13 14 15 11 O 0.000000 12 O 5.374502 0.000000 13 C 3.977080 3.976815 0.000000 14 H 4.835913 4.835617 1.097179 0.000000 15 H 3.770733 3.770364 1.095000 1.767538 0.000000 16 C 3.048220 4.635182 1.562414 2.238876 2.249083 17 H 2.771096 5.565504 2.282718 2.693171 2.724790 18 C 4.324303 5.092505 2.372379 2.689571 3.382848 19 H 4.751131 6.101978 3.342421 3.501030 4.333563 20 C 4.635303 3.048100 1.562415 2.238877 2.249084 21 H 5.565663 2.770936 2.282721 2.693172 2.724798 22 C 5.092508 4.324306 2.372381 2.689579 3.382848 23 H 6.101977 4.751211 3.342458 3.501073 4.333598 16 17 18 19 20 16 C 0.000000 17 H 1.094290 0.000000 18 C 1.531555 2.243553 0.000000 19 H 2.290416 2.610345 1.071146 0.000000 20 C 2.268898 3.321536 2.323699 3.381573 0.000000 21 H 3.321537 4.334762 3.296675 4.317186 1.094292 22 C 2.323694 3.296674 1.345988 2.195199 1.531553 23 H 3.381603 4.317221 2.195228 2.727788 2.290442 21 22 23 21 H 0.000000 22 C 2.243550 0.000000 23 H 2.610357 1.071182 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668437 0.9481719 0.6020627 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6268067622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168534590E-01 A.U. after 5 cycles NFock= 4 Conv=0.10D-07 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002212 0.000000520 0.000001912 2 6 -0.000005630 -0.000000365 -0.000003269 3 6 -0.000005582 0.000000096 -0.000003211 4 6 -0.000002139 -0.000000614 0.000002132 5 6 0.000000826 0.000000146 0.000010722 6 6 0.000000889 -0.000000251 0.000010925 7 1 -0.000000301 0.000000233 -0.000000956 8 1 -0.000000358 -0.000000214 -0.000000917 9 1 0.000000014 -0.000000226 0.000000940 10 1 0.000000049 0.000000219 0.000001030 11 8 -0.000008774 -0.000002035 -0.000011307 12 8 -0.000008994 0.000001887 -0.000012411 13 6 0.000014680 0.000000588 0.000007332 14 1 0.000001197 0.000000066 -0.000000707 15 1 0.000002549 0.000000074 0.000000708 16 6 0.000005708 0.000001712 0.000004987 17 1 0.000000706 -0.000001152 -0.000000048 18 6 0.000005470 0.000005070 -0.000008852 19 1 -0.000004463 -0.000004238 0.000001477 20 6 0.000006373 -0.000001644 0.000005383 21 1 0.000000695 0.000001462 -0.000000033 22 6 0.000015913 -0.000017504 -0.000014177 23 1 -0.000016616 0.000016168 0.000008342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017504 RMS 0.000006310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000523655 Magnitude of analytic gradient = 0.0000524131 Magnitude of difference = 0.0000005150 Angle between gradients (degrees)= 0.5608 Pt 18 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 36 Maximum DWI gradient std dev = 0.204765725 at pt 189 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108938 -1.481202 -0.191382 2 6 0 -2.236897 -0.663482 0.347904 3 6 0 -2.235640 0.667806 0.347799 4 6 0 -1.106143 1.483300 -0.191638 5 6 0 0.161557 0.778594 -0.628285 6 6 0 0.160066 -0.778964 -0.628232 7 1 0 -3.073054 -1.253041 0.739460 8 1 0 -3.070681 1.259007 0.739260 9 1 0 0.412773 1.152356 -1.650243 10 1 0 0.410471 -1.153290 -1.650178 11 8 0 -1.208431 2.688385 -0.272693 12 8 0 -1.213471 -2.686115 -0.272137 13 6 0 1.178391 -0.001125 1.426355 14 1 0 1.970573 -0.001860 2.185466 15 1 0 0.218384 -0.000233 1.953052 16 6 0 1.334880 1.133178 0.363338 17 1 0 1.323758 2.166115 0.724414 18 6 0 2.615663 0.670537 -0.337538 19 1 0 3.329489 1.360723 -0.739186 20 6 0 1.332772 -1.135720 0.363340 21 1 0 1.319743 -2.168636 0.724418 22 6 0 2.614403 -0.675457 -0.337548 23 1 0 3.326961 -1.366990 -0.739219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963969 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185470 1.095470 2.131740 3.496176 4.057213 8 H 3.496181 2.131741 1.095470 2.185472 3.542363 9 H 3.373353 3.782937 3.352768 2.131703 1.116784 10 H 2.131716 3.352731 3.782883 3.373287 2.199636 11 O 4.171567 3.560604 2.350087 1.212131 2.377103 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168529 3.642247 3.642302 3.168678 2.421459 14 H 4.161880 4.638662 4.638717 4.162031 3.434944 15 H 2.924663 3.007458 3.007548 2.924882 2.696869 16 C 3.621456 3.998227 3.600753 2.527682 1.576621 17 H 4.478796 4.563622 3.880216 2.685108 2.259585 18 C 4.303951 5.079053 4.899473 3.812310 2.473630 19 H 5.298703 6.021945 5.712471 4.470980 3.222881 20 C 2.527652 3.600803 3.998314 3.621543 2.453500 21 H 2.685097 3.880327 4.563770 4.478920 3.443452 22 C 3.812329 4.899500 5.079071 4.303950 2.866225 23 H 4.471058 5.712553 6.022003 5.298717 3.825652 6 7 8 9 10 6 C 0.000000 7 H 3.542371 0.000000 8 H 4.057226 2.512049 0.000000 9 H 2.199628 4.862881 4.225583 0.000000 10 H 1.116780 4.225550 4.862819 2.305648 0.000000 11 O 3.744556 4.476172 2.556393 2.623992 4.390533 12 O 2.377105 2.556380 4.476175 4.390638 2.624068 13 C 2.421435 4.484853 4.484935 3.373744 3.373758 14 H 3.434927 5.393938 5.394028 4.297862 4.297892 15 H 2.696822 3.725037 3.725174 3.788137 3.788100 16 C 2.453505 5.026469 4.423360 2.214759 3.183821 17 H 3.443446 5.569813 4.487110 2.737992 4.182252 18 C 2.866272 6.100949 5.817241 2.609228 3.148371 19 H 3.825678 7.071825 6.569499 3.062788 3.958640 20 C 1.576620 4.423408 5.026573 3.183741 2.214769 21 H 2.259580 4.487228 5.569989 4.182176 2.737957 22 C 2.473657 5.817278 6.100970 3.148212 2.609336 23 H 3.222936 6.569602 7.071886 3.958479 3.062911 11 12 13 14 15 11 O 0.000000 12 O 5.374502 0.000000 13 C 3.977078 3.976814 0.000000 14 H 4.835910 4.835615 1.097179 0.000000 15 H 3.770730 3.770363 1.094999 1.767537 0.000000 16 C 3.048218 4.635182 1.562414 2.238876 2.249083 17 H 2.771095 5.565499 2.282714 2.693168 2.724787 18 C 4.324305 5.092510 2.372383 2.689573 3.382851 19 H 4.751107 6.101927 3.342368 3.500981 4.333511 20 C 4.635303 3.048099 1.562415 2.238877 2.249084 21 H 5.565658 2.770935 2.282717 2.693169 2.724794 22 C 5.092514 4.324308 2.372384 2.689581 3.382851 23 H 6.101925 4.751186 3.342401 3.501020 4.333542 16 17 18 19 20 16 C 0.000000 17 H 1.094285 0.000000 18 C 1.531557 2.243549 0.000000 19 H 2.290371 2.610313 1.071086 0.000000 20 C 2.268899 3.321531 2.323704 3.381518 0.000000 21 H 3.321533 4.334753 3.296675 4.317128 1.094287 22 C 2.323699 3.296673 1.345994 2.195151 1.531555 23 H 3.381546 4.317160 2.195178 2.727714 2.290394 21 22 23 21 H 0.000000 22 C 2.243546 0.000000 23 H 2.610324 1.071119 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668442 0.9481724 0.6020629 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6271028416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168531598E-01 A.U. after 5 cycles NFock= 4 Conv=0.89D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002346 0.000000274 0.000001968 2 6 -0.000005067 0.000000070 -0.000003557 3 6 -0.000005054 -0.000000316 -0.000003498 4 6 -0.000002270 -0.000000381 0.000002172 5 6 0.000001132 -0.000000186 0.000011046 6 6 0.000001209 0.000000081 0.000011259 7 1 -0.000000881 -0.000000184 -0.000000702 8 1 -0.000000902 0.000000179 -0.000000680 9 1 0.000000070 -0.000000103 0.000000573 10 1 0.000000106 0.000000093 0.000000658 11 8 -0.000008744 -0.000002198 -0.000011343 12 8 -0.000008962 0.000002051 -0.000012448 13 6 0.000015408 0.000000590 0.000006352 14 1 0.000001305 0.000000065 -0.000000616 15 1 0.000002165 0.000000072 0.000000900 16 6 0.000005006 -0.000001489 0.000004682 17 1 0.000000635 0.000001464 0.000000904 18 6 -0.000014691 -0.000017262 0.000002633 19 1 0.000015976 0.000015959 -0.000010218 20 6 0.000005594 0.000001534 0.000005147 21 1 0.000000621 -0.000001118 0.000000911 22 6 -0.000004987 0.000005811 -0.000002168 23 1 0.000004676 -0.000005004 -0.000003976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017262 RMS 0.000005973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000496296 Magnitude of analytic gradient = 0.0000496192 Magnitude of difference = 0.0000004905 Angle between gradients (degrees)= 0.5662 Pt 18 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 38 Maximum DWI gradient std dev = 0.205764837 at pt 189 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108937 -1.481202 -0.191382 2 6 0 -2.236896 -0.663482 0.347905 3 6 0 -2.235639 0.667806 0.347799 4 6 0 -1.106143 1.483301 -0.191637 5 6 0 0.161557 0.778594 -0.628286 6 6 0 0.160065 -0.778964 -0.628233 7 1 0 -3.073054 -1.253041 0.739461 8 1 0 -3.070680 1.259007 0.739261 9 1 0 0.412772 1.152356 -1.650244 10 1 0 0.410470 -1.153291 -1.650179 11 8 0 -1.208429 2.688386 -0.272690 12 8 0 -1.213470 -2.686115 -0.272134 13 6 0 1.178390 -0.001126 1.426355 14 1 0 1.970572 -0.001860 2.185465 15 1 0 0.218383 -0.000233 1.953050 16 6 0 1.334880 1.133178 0.363338 17 1 0 1.323758 2.166115 0.724414 18 6 0 2.615662 0.670537 -0.337540 19 1 0 3.329487 1.360726 -0.739195 20 6 0 1.332772 -1.135720 0.363339 21 1 0 1.319743 -2.168636 0.724417 22 6 0 2.614402 -0.675457 -0.337550 23 1 0 3.326950 -1.366983 -0.739224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963968 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185470 1.095470 2.131740 3.496176 4.057213 8 H 3.496180 2.131741 1.095470 2.185472 3.542363 9 H 3.373353 3.782937 3.352767 2.131704 1.116784 10 H 2.131717 3.352730 3.782883 3.373288 2.199636 11 O 4.171567 3.560604 2.350087 1.212131 2.377102 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168527 3.642245 3.642300 3.168676 2.421459 14 H 4.161878 4.638659 4.638715 4.162030 3.434944 15 H 2.924660 3.007455 3.007546 2.924880 2.696868 16 C 3.621455 3.998226 3.600752 2.527681 1.576621 17 H 4.478795 4.563621 3.880215 2.685107 2.259585 18 C 4.303950 5.079051 4.899471 3.812309 2.473629 19 H 5.298705 6.021946 5.712471 4.470979 3.222881 20 C 2.527651 3.600803 3.998313 3.621543 2.453500 21 H 2.685096 3.880326 4.563769 4.478919 3.443452 22 C 3.812328 4.899499 5.079071 4.303949 2.866224 23 H 4.471048 5.712543 6.021991 5.298705 3.825640 6 7 8 9 10 6 C 0.000000 7 H 3.542371 0.000000 8 H 4.057226 2.512049 0.000000 9 H 2.199629 4.862881 4.225583 0.000000 10 H 1.116780 4.225549 4.862819 2.305648 0.000000 11 O 3.744556 4.476172 2.556393 2.623992 4.390534 12 O 2.377105 2.556380 4.476175 4.390639 2.624069 13 C 2.421435 4.484851 4.484934 3.373744 3.373758 14 H 3.434926 5.393935 5.394026 4.297862 4.297892 15 H 2.696821 3.725034 3.725172 3.788136 3.788099 16 C 2.453505 5.026468 4.423359 2.214760 3.183821 17 H 3.443446 5.569812 4.487109 2.737992 4.182252 18 C 2.866271 6.100948 5.817240 2.609227 3.148371 19 H 3.825679 7.071827 6.569499 3.062785 3.958640 20 C 1.576620 4.423407 5.026572 3.183741 2.214769 21 H 2.259580 4.487227 5.569989 4.182176 2.737957 22 C 2.473657 5.817277 6.100970 3.148212 2.609336 23 H 3.222924 6.569592 7.071874 3.958467 3.062900 11 12 13 14 15 11 O 0.000000 12 O 5.374503 0.000000 13 C 3.977076 3.976811 0.000000 14 H 4.835907 4.835611 1.097179 0.000000 15 H 3.770727 3.770359 1.094999 1.767536 0.000000 16 C 3.048217 4.635181 1.562414 2.238876 2.249082 17 H 2.771093 5.565497 2.282714 2.693168 2.724787 18 C 4.324302 5.092508 2.372383 2.689575 3.382851 19 H 4.751104 6.101928 3.342374 3.500990 4.333516 20 C 4.635302 3.048097 1.562415 2.238877 2.249083 21 H 5.565657 2.770932 2.282717 2.693168 2.724794 22 C 5.092513 4.324306 2.372386 2.689583 3.382852 23 H 6.101912 4.751177 3.342395 3.501018 4.333536 16 17 18 19 20 16 C 0.000000 17 H 1.094285 0.000000 18 C 1.531557 2.243549 0.000000 19 H 2.290374 2.610316 1.071091 0.000000 20 C 2.268899 3.321531 2.323704 3.381523 0.000000 21 H 3.321533 4.334752 3.296674 4.317132 1.094286 22 C 2.323700 3.296674 1.345995 2.195155 1.531556 23 H 3.381536 4.317151 2.195169 2.727711 2.290386 21 22 23 21 H 0.000000 22 C 2.243546 0.000000 23 H 2.610320 1.071109 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668440 0.9481732 0.6020632 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6271564014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168529309E-01 A.U. after 5 cycles NFock= 4 Conv=0.37D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002370 0.000000303 0.000001970 2 6 -0.000005058 0.000000115 -0.000003599 3 6 -0.000005031 -0.000000357 -0.000003527 4 6 -0.000002314 -0.000000418 0.000002183 5 6 0.000001138 -0.000000209 0.000011097 6 6 0.000001228 0.000000107 0.000011344 7 1 -0.000000940 -0.000000225 -0.000000670 8 1 -0.000000961 0.000000220 -0.000000645 9 1 0.000000073 -0.000000102 0.000000574 10 1 0.000000118 0.000000083 0.000000640 11 8 -0.000008785 -0.000002156 -0.000011357 12 8 -0.000009011 0.000002016 -0.000012466 13 6 0.000015581 0.000000570 0.000006243 14 1 0.000001397 0.000000064 -0.000000554 15 1 0.000002095 0.000000071 0.000000955 16 6 0.000005175 -0.000001579 0.000004517 17 1 0.000000648 0.000001530 0.000000927 18 6 -0.000013543 -0.000015793 0.000001676 19 1 0.000014495 0.000014379 -0.000009097 20 6 0.000005405 0.000001759 0.000005137 21 1 0.000000619 -0.000001316 0.000000990 22 6 -0.000008258 0.000009391 -0.000000640 23 1 0.000008299 -0.000008453 -0.000005697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015793 RMS 0.000005990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000497992 Magnitude of analytic gradient = 0.0000497554 Magnitude of difference = 0.0000001126 Angle between gradients (degrees)= 0.1194 Pt 18 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 36 Maximum DWI gradient std dev = 0.203872866 at pt 189 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108938 -1.481202 -0.191381 2 6 0 -2.236897 -0.663482 0.347904 3 6 0 -2.235640 0.667806 0.347799 4 6 0 -1.106143 1.483300 -0.191637 5 6 0 0.161557 0.778594 -0.628284 6 6 0 0.160065 -0.778964 -0.628231 7 1 0 -3.073055 -1.253041 0.739459 8 1 0 -3.070682 1.259007 0.739260 9 1 0 0.412773 1.152356 -1.650242 10 1 0 0.410470 -1.153290 -1.650177 11 8 0 -1.208431 2.688385 -0.272692 12 8 0 -1.213471 -2.686115 -0.272137 13 6 0 1.178393 -0.001126 1.426356 14 1 0 1.970571 -0.001860 2.185460 15 1 0 0.218392 -0.000233 1.953050 16 6 0 1.334881 1.133178 0.363339 17 1 0 1.323759 2.166115 0.724415 18 6 0 2.615660 0.670535 -0.337539 19 1 0 3.329511 1.360749 -0.739209 20 6 0 1.332773 -1.135720 0.363340 21 1 0 1.319744 -2.168636 0.724418 22 6 0 2.614403 -0.675458 -0.337552 23 1 0 3.326934 -1.366969 -0.739218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963968 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185470 1.095470 2.131740 3.496176 4.057213 8 H 3.496181 2.131741 1.095470 2.185472 3.542363 9 H 3.373353 3.782937 3.352767 2.131703 1.116784 10 H 2.131716 3.352730 3.782883 3.373287 2.199636 11 O 4.171567 3.560604 2.350087 1.212131 2.377102 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168530 3.642250 3.642304 3.168679 2.421459 14 H 4.161875 4.638658 4.638714 4.162027 3.434938 15 H 2.924664 3.007464 3.007554 2.924884 2.696866 16 C 3.621456 3.998227 3.600754 2.527683 1.576621 17 H 4.478797 4.563623 3.880218 2.685109 2.259585 18 C 4.303948 5.079050 4.899470 3.812308 2.473627 19 H 5.298739 6.021979 5.712500 4.471004 3.222909 20 C 2.527652 3.600805 3.998315 3.621544 2.453500 21 H 2.685098 3.880329 4.563771 4.478920 3.443452 22 C 3.812330 4.899501 5.079073 4.303951 2.866225 23 H 4.471033 5.712525 6.021972 5.298684 3.825618 6 7 8 9 10 6 C 0.000000 7 H 3.542371 0.000000 8 H 4.057226 2.512050 0.000000 9 H 2.199629 4.862880 4.225582 0.000000 10 H 1.116780 4.225549 4.862819 2.305647 0.000000 11 O 3.744556 4.476172 2.556393 2.623992 4.390533 12 O 2.377105 2.556380 4.476175 4.390638 2.624068 13 C 2.421436 4.484856 4.484938 3.373745 3.373758 14 H 3.434920 5.393936 5.394026 4.297856 4.297886 15 H 2.696819 3.725044 3.725182 3.788134 3.788097 16 C 2.453505 5.026470 4.423362 2.214759 3.183821 17 H 3.443447 5.569815 4.487112 2.737992 4.182253 18 C 2.866268 6.100947 5.817240 2.609225 3.148367 19 H 3.825712 7.071861 6.569527 3.062804 3.958668 20 C 1.576620 4.423410 5.026574 3.183741 2.214769 21 H 2.259580 4.487230 5.569991 4.182176 2.737957 22 C 2.473658 5.817279 6.100973 3.148212 2.609335 23 H 3.222906 6.569576 7.071855 3.958446 3.062885 11 12 13 14 15 11 O 0.000000 12 O 5.374502 0.000000 13 C 3.977079 3.976815 0.000000 14 H 4.835906 4.835611 1.097172 0.000000 15 H 3.770732 3.770364 1.094993 1.767526 0.000000 16 C 3.048219 4.635183 1.562414 2.238871 2.249077 17 H 2.771096 5.565500 2.282715 2.693165 2.724784 18 C 4.324303 5.092506 2.372381 2.689569 3.382843 19 H 4.751123 6.101963 3.342407 3.501016 4.333543 20 C 4.635303 3.048100 1.562415 2.238872 2.249079 21 H 5.565658 2.770936 2.282717 2.693165 2.724790 22 C 5.092515 4.324308 2.372387 2.689581 3.382847 23 H 6.101891 4.751167 3.342375 3.500998 4.333510 16 17 18 19 20 16 C 0.000000 17 H 1.094285 0.000000 18 C 1.531556 2.243550 0.000000 19 H 2.290404 2.610335 1.071129 0.000000 20 C 2.268899 3.321532 2.323701 3.381558 0.000000 21 H 3.321532 4.334753 3.296671 4.317166 1.094286 22 C 2.323702 3.296677 1.345994 2.195188 1.531556 23 H 3.381514 4.317130 2.195149 2.727719 2.290368 21 22 23 21 H 0.000000 22 C 2.243546 0.000000 23 H 2.610308 1.071085 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668441 0.9481723 0.6020629 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6271071834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168534053E-01 A.U. after 5 cycles NFock= 4 Conv=0.81D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002336 0.000000230 0.000001959 2 6 -0.000005092 0.000000066 -0.000003526 3 6 -0.000005112 -0.000000231 -0.000003450 4 6 -0.000002340 -0.000000431 0.000002203 5 6 0.000001096 -0.000000170 0.000010963 6 6 0.000001216 0.000000097 0.000011318 7 1 -0.000000864 -0.000000173 -0.000000698 8 1 -0.000000809 0.000000115 -0.000000713 9 1 0.000000058 -0.000000132 0.000000651 10 1 0.000000129 0.000000074 0.000000630 11 8 -0.000008725 -0.000002162 -0.000011324 12 8 -0.000008967 0.000002089 -0.000012419 13 6 0.000015829 0.000000487 0.000002738 14 1 0.000003965 0.000000054 0.000001902 15 1 -0.000000953 0.000000061 0.000002581 16 6 0.000006036 -0.000000886 0.000003872 17 1 0.000000671 0.000001098 0.000000759 18 6 -0.000001941 -0.000002659 -0.000004735 19 1 0.000001421 0.000001526 -0.000001808 20 6 0.000004739 0.000001605 0.000005150 21 1 0.000000598 -0.000001413 0.000001036 22 6 -0.000015083 0.000017267 0.000003154 23 1 0.000016463 -0.000016512 -0.000010244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017267 RMS 0.000005920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000491788 Magnitude of analytic gradient = 0.0000491773 Magnitude of difference = 0.0000002346 Angle between gradients (degrees)= 0.2733 Pt 18 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 38 Maximum DWI gradient std dev = 0.202589081 at pt 183 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108938 -1.481202 -0.191382 2 6 0 -2.236896 -0.663482 0.347906 3 6 0 -2.235639 0.667807 0.347800 4 6 0 -1.106142 1.483301 -0.191637 5 6 0 0.161557 0.778594 -0.628286 6 6 0 0.160065 -0.778964 -0.628234 7 1 0 -3.073053 -1.253040 0.739462 8 1 0 -3.070679 1.259008 0.739263 9 1 0 0.412773 1.152357 -1.650243 10 1 0 0.410469 -1.153290 -1.650180 11 8 0 -1.208430 2.688386 -0.272690 12 8 0 -1.213470 -2.686115 -0.272135 13 6 0 1.178390 -0.001127 1.426355 14 1 0 1.970567 -0.001863 2.185459 15 1 0 0.218389 -0.000236 1.953047 16 6 0 1.334879 1.133177 0.363339 17 1 0 1.323757 2.166114 0.724416 18 6 0 2.615661 0.670536 -0.337537 19 1 0 3.329503 1.360739 -0.739195 20 6 0 1.332772 -1.135721 0.363337 21 1 0 1.319743 -2.168636 0.724414 22 6 0 2.614402 -0.675458 -0.337552 23 1 0 3.326936 -1.366972 -0.739222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963968 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185470 1.095470 2.131740 3.496176 4.057213 8 H 3.496180 2.131741 1.095469 2.185471 3.542363 9 H 3.373354 3.782938 3.352768 2.131704 1.116784 10 H 2.131717 3.352730 3.782883 3.373287 2.199636 11 O 4.171567 3.560604 2.350087 1.212131 2.377102 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168527 3.642244 3.642299 3.168677 2.421459 14 H 4.161871 4.638652 4.638708 4.162024 3.434937 15 H 2.924660 3.007458 3.007549 2.924882 2.696866 16 C 3.621455 3.998225 3.600751 2.527681 1.576621 17 H 4.478795 4.563619 3.880214 2.685107 2.259585 18 C 4.303949 5.079050 4.899470 3.812309 2.473629 19 H 5.298724 6.021964 5.712487 4.470994 3.222898 20 C 2.527650 3.600802 3.998313 3.621543 2.453500 21 H 2.685096 3.880326 4.563769 4.478919 3.443452 22 C 3.812329 4.899499 5.079071 4.303950 2.866225 23 H 4.471035 5.712528 6.021975 5.298688 3.825622 6 7 8 9 10 6 C 0.000000 7 H 3.542371 0.000000 8 H 4.057225 2.512049 0.000000 9 H 2.199629 4.862882 4.225583 0.000000 10 H 1.116780 4.225549 4.862819 2.305648 0.000000 11 O 3.744556 4.476172 2.556393 2.623992 4.390533 12 O 2.377105 2.556380 4.476175 4.390640 2.624069 13 C 2.421435 4.484849 4.484933 3.373745 3.373759 14 H 3.434920 5.393928 5.394019 4.297856 4.297886 15 H 2.696819 3.725037 3.725176 3.788134 3.788097 16 C 2.453505 5.026467 4.423358 2.214760 3.183822 17 H 3.443446 5.569810 4.487107 2.737992 4.182253 18 C 2.866271 6.100946 5.817238 2.609227 3.148372 19 H 3.825699 7.071845 6.569514 3.062800 3.958660 20 C 1.576620 4.423407 5.026572 3.183741 2.214769 21 H 2.259580 4.487226 5.569988 4.182176 2.737957 22 C 2.473658 5.817277 6.100970 3.148212 2.609337 23 H 3.222910 6.569578 7.071857 3.958450 3.062889 11 12 13 14 15 11 O 0.000000 12 O 5.374503 0.000000 13 C 3.977077 3.976810 0.000000 14 H 4.835903 4.835604 1.097171 0.000000 15 H 3.770730 3.770358 1.094992 1.767525 0.000000 16 C 3.048217 4.635181 1.562414 2.238870 2.249077 17 H 2.771093 5.565497 2.282714 2.693165 2.724783 18 C 4.324303 5.092507 2.372382 2.689569 3.382843 19 H 4.751116 6.101948 3.342390 3.500999 4.333526 20 C 4.635302 3.048097 1.562416 2.238872 2.249078 21 H 5.565657 2.770931 2.282717 2.693164 2.724790 22 C 5.092514 4.324307 2.372387 2.689580 3.382846 23 H 6.101895 4.751168 3.342380 3.501003 4.333514 16 17 18 19 20 16 C 0.000000 17 H 1.094285 0.000000 18 C 1.531557 2.243549 0.000000 19 H 2.290390 2.610326 1.071111 0.000000 20 C 2.268899 3.321531 2.323703 3.381541 0.000000 21 H 3.321532 4.334752 3.296672 4.317149 1.094286 22 C 2.323701 3.296676 1.345995 2.195173 1.531556 23 H 3.381519 4.317135 2.195154 2.727712 2.290372 21 22 23 21 H 0.000000 22 C 2.243546 0.000000 23 H 2.610311 1.071090 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668440 0.9481733 0.6020632 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6271892076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168528641E-01 A.U. after 5 cycles NFock= 4 Conv=0.48D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002358 0.000000264 0.000001964 2 6 -0.000005009 0.000000170 -0.000003632 3 6 -0.000004982 -0.000000370 -0.000003554 4 6 -0.000002350 -0.000000409 0.000002222 5 6 0.000001164 -0.000000215 0.000011099 6 6 0.000001245 0.000000132 0.000011403 7 1 -0.000001009 -0.000000269 -0.000000644 8 1 -0.000001002 0.000000248 -0.000000634 9 1 0.000000069 -0.000000109 0.000000599 10 1 0.000000128 0.000000070 0.000000611 11 8 -0.000008775 -0.000002164 -0.000011373 12 8 -0.000009017 0.000002063 -0.000012476 13 6 0.000016052 0.000000498 0.000002377 14 1 0.000004185 0.000000056 0.000002150 15 1 -0.000001257 0.000000066 0.000002715 16 6 0.000005697 -0.000001257 0.000004021 17 1 0.000000661 0.000001417 0.000000888 18 6 -0.000007513 -0.000009019 -0.000001530 19 1 0.000007566 0.000007651 -0.000005434 20 6 0.000005011 0.000001761 0.000004987 21 1 0.000000600 -0.000001535 0.000001077 22 6 -0.000013682 0.000015549 0.000002258 23 1 0.000014576 -0.000014597 -0.000009096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016052 RMS 0.000005948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000494168 Magnitude of analytic gradient = 0.0000494071 Magnitude of difference = 0.0000001152 Angle between gradients (degrees)= 0.1331 Pt 18 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 38 Maximum DWI gradient std dev = 0.202440302 at pt 274 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108939 -1.481202 -0.191381 2 6 0 -2.236899 -0.663482 0.347903 3 6 0 -2.235642 0.667807 0.347798 4 6 0 -1.106144 1.483300 -0.191636 5 6 0 0.161557 0.778594 -0.628280 6 6 0 0.160065 -0.778964 -0.628227 7 1 0 -3.073058 -1.253040 0.739456 8 1 0 -3.070684 1.259007 0.739256 9 1 0 0.412773 1.152356 -1.650238 10 1 0 0.410470 -1.153289 -1.650174 11 8 0 -1.208433 2.688385 -0.272694 12 8 0 -1.213473 -2.686114 -0.272139 13 6 0 1.178399 -0.001127 1.426359 14 1 0 1.970578 -0.001862 2.185457 15 1 0 0.218403 -0.000234 1.953054 16 6 0 1.334883 1.133177 0.363341 17 1 0 1.323762 2.166115 0.724418 18 6 0 2.615662 0.670536 -0.337542 19 1 0 3.329494 1.360733 -0.739202 20 6 0 1.332775 -1.135720 0.363340 21 1 0 1.319747 -2.168636 0.724418 22 6 0 2.614403 -0.675458 -0.337555 23 1 0 3.326939 -1.366976 -0.739230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963969 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185469 1.095469 2.131740 3.496175 4.057212 8 H 3.496180 2.131741 1.095469 2.185471 3.542363 9 H 3.373351 3.782936 3.352766 2.131702 1.116784 10 H 2.131715 3.352728 3.782881 3.373285 2.199636 11 O 4.171566 3.560603 2.350086 1.212131 2.377103 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168536 3.642258 3.642312 3.168685 2.421460 14 H 4.161878 4.638665 4.638721 4.162030 3.434935 15 H 2.924671 3.007477 3.007568 2.924892 2.696867 16 C 3.621458 3.998231 3.600758 2.527686 1.576621 17 H 4.478799 4.563627 3.880222 2.685113 2.259585 18 C 4.303951 5.079054 4.899474 3.812310 2.473628 19 H 5.298716 6.021958 5.712482 4.470988 3.222889 20 C 2.527655 3.600809 3.998319 3.621546 2.453500 21 H 2.685102 3.880334 4.563775 4.478922 3.443452 22 C 3.812330 4.899503 5.079075 4.303951 2.866224 23 H 4.471040 5.712536 6.021983 5.298694 3.825627 6 7 8 9 10 6 C 0.000000 7 H 3.542371 0.000000 8 H 4.057225 2.512049 0.000000 9 H 2.199628 4.862878 4.225581 0.000000 10 H 1.116780 4.225547 4.862816 2.305646 0.000000 11 O 3.744556 4.476171 2.556393 2.623990 4.390530 12 O 2.377105 2.556380 4.476174 4.390636 2.624066 13 C 2.421437 4.484864 4.484947 3.373745 3.373759 14 H 3.434918 5.393944 5.394035 4.297852 4.297882 15 H 2.696820 3.725058 3.725196 3.788134 3.788097 16 C 2.453505 5.026474 4.423366 2.214758 3.183820 17 H 3.443446 5.569818 4.487117 2.737992 4.182252 18 C 2.866270 6.100951 5.817243 2.609222 3.148367 19 H 3.825689 7.071839 6.569510 3.062788 3.958646 20 C 1.576620 4.423414 5.026578 3.183739 2.214768 21 H 2.259580 4.487235 5.569995 4.182174 2.737956 22 C 2.473656 5.817281 6.100974 3.148208 2.609332 23 H 3.222913 6.569585 7.071866 3.958451 3.062887 11 12 13 14 15 11 O 0.000000 12 O 5.374501 0.000000 13 C 3.977087 3.976821 0.000000 14 H 4.835912 4.835615 1.097169 0.000000 15 H 3.770742 3.770372 1.094989 1.767521 0.000000 16 C 3.048224 4.635185 1.562415 2.238868 2.249075 17 H 2.771103 5.565502 2.282714 2.693163 2.724781 18 C 4.324306 5.092510 2.372383 2.689568 3.382841 19 H 4.751113 6.101940 3.342383 3.500992 4.333516 20 C 4.635306 3.048104 1.562416 2.238869 2.249076 21 H 5.565661 2.770942 2.282717 2.693163 2.724788 22 C 5.092516 4.324309 2.372387 2.689578 3.382844 23 H 6.101902 4.751173 3.342386 3.501007 4.333518 16 17 18 19 20 16 C 0.000000 17 H 1.094285 0.000000 18 C 1.531557 2.243550 0.000000 19 H 2.290384 2.610322 1.071102 0.000000 20 C 2.268899 3.321532 2.323704 3.381533 0.000000 21 H 3.321532 4.334752 3.296673 4.317142 1.094286 22 C 2.323701 3.296676 1.345995 2.195165 1.531556 23 H 3.381526 4.317142 2.195160 2.727711 2.290378 21 22 23 21 H 0.000000 22 C 2.243546 0.000000 23 H 2.610315 1.071097 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668443 0.9481709 0.6020624 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6270731739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168542643E-01 A.U. after 5 cycles NFock= 4 Conv=0.94D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002340 0.000000190 0.000001941 2 6 -0.000004696 0.000000320 -0.000003637 3 6 -0.000004830 -0.000000398 -0.000003499 4 6 -0.000002325 -0.000000346 0.000002183 5 6 0.000001143 -0.000000210 0.000010974 6 6 0.000001219 0.000000127 0.000011235 7 1 -0.000001211 -0.000000427 -0.000000521 8 1 -0.000001027 0.000000279 -0.000000595 9 1 0.000000080 -0.000000098 0.000000565 10 1 0.000000131 0.000000068 0.000000603 11 8 -0.000008645 -0.000002215 -0.000011231 12 8 -0.000008878 0.000002119 -0.000012338 13 6 0.000016032 0.000000536 0.000000787 14 1 0.000005212 0.000000056 0.000003153 15 1 -0.000002534 0.000000070 0.000003372 16 6 0.000005434 -0.000001101 0.000003940 17 1 0.000000649 0.000001292 0.000000841 18 6 -0.000010220 -0.000012001 0.000000006 19 1 0.000010584 0.000010586 -0.000007012 20 6 0.000005111 0.000001656 0.000004699 21 1 0.000000603 -0.000001480 0.000001051 22 6 -0.000011699 0.000013243 0.000001244 23 1 0.000012206 -0.000012265 -0.000007760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016032 RMS 0.000005894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000489663 Magnitude of analytic gradient = 0.0000489625 Magnitude of difference = 0.0000001309 Angle between gradients (degrees)= 0.1531 Pt 18 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 38 Maximum DWI gradient std dev = 0.203283557 at pt 189 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108938 -1.481202 -0.191381 2 6 0 -2.236898 -0.663482 0.347905 3 6 0 -2.235640 0.667806 0.347800 4 6 0 -1.106143 1.483300 -0.191636 5 6 0 0.161557 0.778594 -0.628283 6 6 0 0.160065 -0.778964 -0.628230 7 1 0 -3.073055 -1.253041 0.739460 8 1 0 -3.070681 1.259007 0.739261 9 1 0 0.412773 1.152356 -1.650241 10 1 0 0.410470 -1.153290 -1.650177 11 8 0 -1.208432 2.688385 -0.272693 12 8 0 -1.213472 -2.686114 -0.272138 13 6 0 1.178395 -0.001126 1.426358 14 1 0 1.970566 -0.001861 2.185449 15 1 0 0.218407 -0.000234 1.953047 16 6 0 1.334881 1.133177 0.363339 17 1 0 1.323760 2.166115 0.724416 18 6 0 2.615660 0.670535 -0.337540 19 1 0 3.329514 1.360753 -0.739211 20 6 0 1.332774 -1.135720 0.363339 21 1 0 1.319745 -2.168636 0.724417 22 6 0 2.614403 -0.675458 -0.337554 23 1 0 3.326937 -1.366973 -0.739225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963968 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185470 1.095470 2.131740 3.496176 4.057213 8 H 3.496180 2.131741 1.095470 2.185472 3.542363 9 H 3.373352 3.782937 3.352767 2.131703 1.116784 10 H 2.131716 3.352730 3.782882 3.373286 2.199636 11 O 4.171567 3.560604 2.350087 1.212131 2.377102 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168533 3.642252 3.642306 3.168682 2.421461 14 H 4.161865 4.638649 4.638705 4.162017 3.434926 15 H 2.924668 3.007474 3.007565 2.924889 2.696862 16 C 3.621457 3.998228 3.600755 2.527684 1.576621 17 H 4.478798 4.563624 3.880219 2.685110 2.259585 18 C 4.303948 5.079050 4.899471 3.812308 2.473627 19 H 5.298744 6.021984 5.712505 4.471008 3.222913 20 C 2.527653 3.600805 3.998316 3.621544 2.453500 21 H 2.685099 3.880330 4.563772 4.478921 3.443452 22 C 3.812330 4.899501 5.079073 4.303951 2.866224 23 H 4.471037 5.712531 6.021978 5.298690 3.825624 6 7 8 9 10 6 C 0.000000 7 H 3.542371 0.000000 8 H 4.057226 2.512049 0.000000 9 H 2.199628 4.862880 4.225582 0.000000 10 H 1.116780 4.225548 4.862818 2.305647 0.000000 11 O 3.744556 4.476172 2.556393 2.623991 4.390532 12 O 2.377105 2.556380 4.476175 4.390637 2.624067 13 C 2.421437 4.484858 4.484940 3.373746 3.373760 14 H 3.434908 5.393927 5.394018 4.297844 4.297873 15 H 2.696815 3.725056 3.725194 3.788129 3.788092 16 C 2.453505 5.026471 4.423362 2.214759 3.183821 17 H 3.443447 5.569815 4.487112 2.737992 4.182253 18 C 2.866268 6.100947 5.817240 2.609224 3.148367 19 H 3.825717 7.071866 6.569531 3.062807 3.958673 20 C 1.576620 4.423410 5.026575 3.183740 2.214769 21 H 2.259580 4.487231 5.569992 4.182176 2.737957 22 C 2.473657 5.817279 6.100972 3.148210 2.609334 23 H 3.222911 6.569581 7.071861 3.958450 3.062887 11 12 13 14 15 11 O 0.000000 12 O 5.374502 0.000000 13 C 3.977083 3.976818 0.000000 14 H 4.835899 4.835602 1.097158 0.000000 15 H 3.770737 3.770368 1.094979 1.767505 0.000000 16 C 3.048221 4.635183 1.562415 2.238860 2.249067 17 H 2.771099 5.565501 2.282715 2.693158 2.724776 18 C 4.324304 5.092507 2.372381 2.689561 3.382830 19 H 4.751127 6.101968 3.342412 3.501014 4.333535 20 C 4.635304 3.048101 1.562416 2.238861 2.249069 21 H 5.565660 2.770938 2.282718 2.693157 2.724783 22 C 5.092515 4.324308 2.372388 2.689573 3.382835 23 H 6.101898 4.751170 3.342382 3.500999 4.333504 16 17 18 19 20 16 C 0.000000 17 H 1.094286 0.000000 18 C 1.531556 2.243550 0.000000 19 H 2.290408 2.610338 1.071135 0.000000 20 C 2.268898 3.321532 2.323701 3.381563 0.000000 21 H 3.321533 4.334754 3.296671 4.317171 1.094286 22 C 2.323701 3.296677 1.345993 2.195192 1.531556 23 H 3.381521 4.317138 2.195155 2.727727 2.290374 21 22 23 21 H 0.000000 22 C 2.243547 0.000000 23 H 2.610312 1.071092 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668441 0.9481720 0.6020628 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6271162997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168536940E-01 A.U. after 5 cycles NFock= 4 Conv=0.75D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002350 0.000000269 0.000001962 2 6 -0.000004979 0.000000145 -0.000003583 3 6 -0.000004981 -0.000000321 -0.000003502 4 6 -0.000002347 -0.000000460 0.000002209 5 6 0.000001126 -0.000000178 0.000010970 6 6 0.000001243 0.000000106 0.000011321 7 1 -0.000000976 -0.000000252 -0.000000641 8 1 -0.000000939 0.000000207 -0.000000648 9 1 0.000000060 -0.000000133 0.000000674 10 1 0.000000130 0.000000077 0.000000654 11 8 -0.000008703 -0.000002118 -0.000011294 12 8 -0.000008945 0.000002045 -0.000012393 13 6 0.000016612 0.000000482 -0.000004481 14 1 0.000009217 0.000000048 0.000006982 15 1 -0.000007239 0.000000066 0.000005885 16 6 0.000006172 -0.000000271 0.000003254 17 1 0.000000674 0.000000929 0.000000707 18 6 0.000000016 -0.000000539 -0.000005779 19 1 -0.000000580 -0.000000408 -0.000000750 20 6 0.000004916 0.000000968 0.000004494 21 1 0.000000602 -0.000001226 0.000000975 22 6 -0.000012659 0.000014567 0.000001770 23 1 0.000013931 -0.000014002 -0.000008786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016612 RMS 0.000005760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000478421 Magnitude of analytic gradient = 0.0000478420 Magnitude of difference = 0.0000001931 Angle between gradients (degrees)= 0.2312 Pt 18 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 38 Maximum DWI gradient std dev = 0.204280005 at pt 189 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108938 -1.481202 -0.191382 2 6 0 -2.236897 -0.663482 0.347905 3 6 0 -2.235640 0.667807 0.347800 4 6 0 -1.106143 1.483301 -0.191637 5 6 0 0.161557 0.778594 -0.628285 6 6 0 0.160065 -0.778963 -0.628233 7 1 0 -3.073054 -1.253040 0.739461 8 1 0 -3.070680 1.259008 0.739261 9 1 0 0.412773 1.152357 -1.650242 10 1 0 0.410469 -1.153289 -1.650179 11 8 0 -1.208430 2.688386 -0.272690 12 8 0 -1.213470 -2.686115 -0.272135 13 6 0 1.178392 -0.001127 1.426355 14 1 0 1.970573 -0.001863 2.185459 15 1 0 0.218391 -0.000236 1.953051 16 6 0 1.334880 1.133177 0.363339 17 1 0 1.323758 2.166114 0.724416 18 6 0 2.615662 0.670537 -0.337539 19 1 0 3.329492 1.360729 -0.739191 20 6 0 1.332772 -1.135721 0.363337 21 1 0 1.319744 -2.168637 0.724414 22 6 0 2.614402 -0.675457 -0.337553 23 1 0 3.326944 -1.366979 -0.739227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963968 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185470 1.095470 2.131740 3.496176 4.057213 8 H 3.496180 2.131741 1.095470 2.185472 3.542363 9 H 3.373353 3.782937 3.352768 2.131703 1.116784 10 H 2.131716 3.352730 3.782882 3.373287 2.199636 11 O 4.171567 3.560604 2.350087 1.212131 2.377102 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168528 3.642248 3.642302 3.168679 2.421459 14 H 4.161875 4.638658 4.638715 4.162028 3.434939 15 H 2.924664 3.007462 3.007554 2.924886 2.696869 16 C 3.621455 3.998226 3.600753 2.527682 1.576621 17 H 4.478795 4.563621 3.880216 2.685108 2.259584 18 C 4.303950 5.079052 4.899472 3.812309 2.473629 19 H 5.298711 6.021951 5.712476 4.470984 3.222887 20 C 2.527651 3.600803 3.998314 3.621543 2.453500 21 H 2.685096 3.880328 4.563770 4.478920 3.443452 22 C 3.812329 4.899500 5.079071 4.303949 2.866224 23 H 4.471044 5.712538 6.021986 5.298699 3.825633 6 7 8 9 10 6 C 0.000000 7 H 3.542371 0.000000 8 H 4.057225 2.512049 0.000000 9 H 2.199628 4.862881 4.225583 0.000000 10 H 1.116780 4.225549 4.862818 2.305648 0.000000 11 O 3.744556 4.476172 2.556393 2.623992 4.390533 12 O 2.377105 2.556380 4.476175 4.390639 2.624069 13 C 2.421436 4.484853 4.484936 3.373745 3.373759 14 H 3.434922 5.393935 5.394026 4.297857 4.297887 15 H 2.696821 3.725042 3.725181 3.788137 3.788100 16 C 2.453505 5.026469 4.423360 2.214759 3.183822 17 H 3.443446 5.569811 4.487109 2.737992 4.182253 18 C 2.866272 6.100948 5.817240 2.609226 3.148372 19 H 3.825686 7.071832 6.569504 3.062791 3.958648 20 C 1.576620 4.423408 5.026573 3.183740 2.214769 21 H 2.259580 4.487228 5.569990 4.182175 2.737957 22 C 2.473657 5.817278 6.100970 3.148211 2.609336 23 H 3.222919 6.569587 7.071869 3.958459 3.062895 11 12 13 14 15 11 O 0.000000 12 O 5.374503 0.000000 13 C 3.977079 3.976812 0.000000 14 H 4.835907 4.835608 1.097174 0.000000 15 H 3.770733 3.770362 1.094994 1.767529 0.000000 16 C 3.048218 4.635181 1.562414 2.238871 2.249079 17 H 2.771094 5.565497 2.282714 2.693165 2.724784 18 C 4.324303 5.092508 2.372383 2.689569 3.382846 19 H 4.751109 6.101934 3.342376 3.500985 4.333514 20 C 4.635302 3.048097 1.562415 2.238873 2.249080 21 H 5.565658 2.770932 2.282717 2.693165 2.724792 22 C 5.092513 4.324307 2.372386 2.689579 3.382848 23 H 6.101906 4.751174 3.342390 3.501011 4.333527 16 17 18 19 20 16 C 0.000000 17 H 1.094284 0.000000 18 C 1.531557 2.243549 0.000000 19 H 2.290378 2.610318 1.071095 0.000000 20 C 2.268899 3.321531 2.323704 3.381527 0.000000 21 H 3.321532 4.334752 3.296673 4.317135 1.094286 22 C 2.323700 3.296675 1.345995 2.195159 1.531556 23 H 3.381531 4.317146 2.195165 2.727710 2.290382 21 22 23 21 H 0.000000 22 C 2.243546 0.000000 23 H 2.610317 1.071103 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668441 0.9481728 0.6020631 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6271606929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168531097E-01 A.U. after 5 cycles NFock= 4 Conv=0.80D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002373 0.000000302 0.000001971 2 6 -0.000005014 0.000000147 -0.000003607 3 6 -0.000005002 -0.000000356 -0.000003531 4 6 -0.000002338 -0.000000415 0.000002212 5 6 0.000001161 -0.000000226 0.000011100 6 6 0.000001227 0.000000133 0.000011347 7 1 -0.000000976 -0.000000250 -0.000000654 8 1 -0.000000970 0.000000228 -0.000000643 9 1 0.000000076 -0.000000100 0.000000573 10 1 0.000000122 0.000000078 0.000000625 11 8 -0.000008766 -0.000002146 -0.000011342 12 8 -0.000009001 0.000002023 -0.000012454 13 6 0.000015965 0.000000537 0.000003548 14 1 0.000003262 0.000000060 0.000001373 15 1 -0.000000258 0.000000070 0.000002103 16 6 0.000005314 -0.000001480 0.000004278 17 1 0.000000650 0.000001556 0.000000944 18 6 -0.000012279 -0.000014441 0.000001150 19 1 0.000012992 0.000013001 -0.000008496 20 6 0.000005321 0.000001764 0.000004933 21 1 0.000000611 -0.000001466 0.000001046 22 6 -0.000010007 0.000011342 0.000000239 23 1 0.000010281 -0.000010361 -0.000006716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015965 RMS 0.000005970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000495695 Magnitude of analytic gradient = 0.0000495878 Magnitude of difference = 0.0000002609 Angle between gradients (degrees)= 0.3008 Pt 18 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 38 Maximum DWI gradient std dev = 0.204240195 at pt 188 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108938 -1.481202 -0.191381 2 6 0 -2.236898 -0.663482 0.347904 3 6 0 -2.235641 0.667806 0.347799 4 6 0 -1.106143 1.483300 -0.191636 5 6 0 0.161557 0.778594 -0.628283 6 6 0 0.160065 -0.778964 -0.628229 7 1 0 -3.073056 -1.253041 0.739458 8 1 0 -3.070682 1.259007 0.739258 9 1 0 0.412773 1.152356 -1.650241 10 1 0 0.410470 -1.153290 -1.650176 11 8 0 -1.208432 2.688385 -0.272692 12 8 0 -1.213472 -2.686115 -0.272137 13 6 0 1.178395 -0.001126 1.426357 14 1 0 1.970572 -0.001861 2.185457 15 1 0 0.218399 -0.000233 1.953051 16 6 0 1.334882 1.133177 0.363339 17 1 0 1.323760 2.166116 0.724416 18 6 0 2.615662 0.670537 -0.337541 19 1 0 3.329488 1.360728 -0.739199 20 6 0 1.332774 -1.135720 0.363340 21 1 0 1.319745 -2.168638 0.724419 22 6 0 2.614400 -0.675454 -0.337551 23 1 0 3.326979 -1.367014 -0.739246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963968 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629018 1.557558 7 H 2.185470 1.095470 2.131740 3.496176 4.057213 8 H 3.496180 2.131741 1.095470 2.185472 3.542363 9 H 3.373352 3.782936 3.352767 2.131703 1.116784 10 H 2.131716 3.352730 3.782882 3.373287 2.199636 11 O 4.171567 3.560604 2.350087 1.212131 2.377102 12 O 1.212131 2.350084 3.560609 4.171573 3.744562 13 C 3.168532 3.642253 3.642307 3.168681 2.421460 14 H 4.161874 4.638658 4.638714 4.162025 3.434934 15 H 2.924667 3.007470 3.007561 2.924887 2.696866 16 C 3.621457 3.998229 3.600756 2.527684 1.576621 17 H 4.478799 4.563625 3.880220 2.685111 2.259586 18 C 4.303950 5.079053 4.899473 3.812310 2.473628 19 H 5.298707 6.021949 5.712474 4.470981 3.222882 20 C 2.527653 3.600806 3.998316 3.621544 2.453500 21 H 2.685100 3.880331 4.563774 4.478923 3.443454 22 C 3.812327 4.899498 5.079069 4.303946 2.866220 23 H 4.471080 5.712581 6.022034 5.298749 3.825682 6 7 8 9 10 6 C 0.000000 7 H 3.542371 0.000000 8 H 4.057226 2.512049 0.000000 9 H 2.199628 4.862880 4.225582 0.000000 10 H 1.116780 4.225549 4.862818 2.305647 0.000000 11 O 3.744556 4.476172 2.556393 2.623991 4.390532 12 O 2.377105 2.556380 4.476175 4.390637 2.624068 13 C 2.421436 4.484859 4.484942 3.373745 3.373759 14 H 3.434917 5.393937 5.394027 4.297852 4.297882 15 H 2.696818 3.725052 3.725189 3.788133 3.788096 16 C 2.453505 5.026472 4.423363 2.214759 3.183821 17 H 3.443447 5.569816 4.487114 2.737993 4.182253 18 C 2.866270 6.100950 5.817242 2.609224 3.148368 19 H 3.825681 7.071831 6.569503 3.062784 3.958640 20 C 1.576620 4.423411 5.026575 3.183740 2.214769 21 H 2.259582 4.487232 5.569994 4.182178 2.737958 22 C 2.473654 5.817277 6.100969 3.148207 2.609333 23 H 3.222960 6.569628 7.071919 3.958502 3.062923 11 12 13 14 15 11 O 0.000000 12 O 5.374502 0.000000 13 C 3.977082 3.976817 0.000000 14 H 4.835906 4.835610 1.097168 0.000000 15 H 3.770735 3.770367 1.094989 1.767520 0.000000 16 C 3.048221 4.635183 1.562414 2.238867 2.249075 17 H 2.771098 5.565501 2.282715 2.693163 2.724782 18 C 4.324304 5.092509 2.372383 2.689568 3.382841 19 H 4.751107 6.101931 3.342376 3.500987 4.333509 20 C 4.635304 3.048101 1.562415 2.238869 2.249075 21 H 5.565661 2.770938 2.282719 2.693164 2.724790 22 C 5.092510 4.324307 2.372383 2.689575 3.382839 23 H 6.101957 4.751201 3.342439 3.501053 4.333569 16 17 18 19 20 16 C 0.000000 17 H 1.094286 0.000000 18 C 1.531557 2.243551 0.000000 19 H 2.290376 2.610319 1.071093 0.000000 20 C 2.268898 3.321532 2.323704 3.381525 0.000000 21 H 3.321535 4.334756 3.296676 4.317136 1.094289 22 C 2.323696 3.296672 1.345992 2.195156 1.531554 23 H 3.381583 4.317198 2.195211 2.727743 2.290425 21 22 23 21 H 0.000000 22 C 2.243548 0.000000 23 H 2.610346 1.071160 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668440 0.9481718 0.6020627 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6270099177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168537202E-01 A.U. after 5 cycles NFock= 4 Conv=0.98D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002333 0.000000365 0.000001963 2 6 -0.000005042 0.000000054 -0.000003531 3 6 -0.000005013 -0.000000331 -0.000003469 4 6 -0.000002227 -0.000000432 0.000002161 5 6 0.000001043 -0.000000094 0.000010965 6 6 0.000001091 -0.000000021 0.000011109 7 1 -0.000000879 -0.000000184 -0.000000685 8 1 -0.000000930 0.000000200 -0.000000648 9 1 0.000000069 -0.000000131 0.000000680 10 1 0.000000090 0.000000143 0.000000811 11 8 -0.000008727 -0.000002158 -0.000011287 12 8 -0.000008937 0.000001991 -0.000012402 13 6 0.000015827 0.000000630 0.000000818 14 1 0.000005524 0.000000065 0.000003430 15 1 -0.000002759 0.000000085 0.000003518 16 6 0.000004930 -0.000000191 0.000004367 17 1 0.000000653 0.000000693 0.000000635 18 6 -0.000011732 -0.000014071 0.000000757 19 1 0.000013586 0.000013522 -0.000008625 20 6 0.000006339 0.000000004 0.000004435 21 1 0.000000663 -0.000000134 0.000000550 22 6 0.000007800 -0.000008692 -0.000009642 23 1 -0.000009035 0.000008688 0.000004091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015827 RMS 0.000005886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000488924 Magnitude of analytic gradient = 0.0000488912 Magnitude of difference = 0.0000003119 Angle between gradients (degrees)= 0.3655 Pt 18 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 36 Maximum DWI gradient std dev = 0.204607162 at pt 188 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108937 -1.481203 -0.191382 2 6 0 -2.236895 -0.663482 0.347907 3 6 0 -2.235638 0.667806 0.347801 4 6 0 -1.106142 1.483300 -0.191638 5 6 0 0.161556 0.778593 -0.628289 6 6 0 0.160065 -0.778964 -0.628235 7 1 0 -3.073052 -1.253042 0.739465 8 1 0 -3.070679 1.259008 0.739265 9 1 0 0.412772 1.152357 -1.650248 10 1 0 0.410471 -1.153292 -1.650182 11 8 0 -1.208428 2.688386 -0.272689 12 8 0 -1.213468 -2.686115 -0.272133 13 6 0 1.178387 -0.001125 1.426353 14 1 0 1.970568 -0.001859 2.185464 15 1 0 0.218379 -0.000232 1.953048 16 6 0 1.334878 1.133177 0.363335 17 1 0 1.323755 2.166121 0.724413 18 6 0 2.615658 0.670532 -0.337536 19 1 0 3.329538 1.360774 -0.739219 20 6 0 1.332770 -1.135719 0.363338 21 1 0 1.319741 -2.168640 0.724419 22 6 0 2.614399 -0.675454 -0.337546 23 1 0 3.326988 -1.367018 -0.739234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493917 0.000000 3 C 2.485641 1.331289 0.000000 4 C 2.964504 2.485636 1.493916 0.000000 5 C 2.629015 2.963968 2.590669 1.514706 0.000000 6 C 1.514710 2.590677 2.963981 2.629019 1.557558 7 H 2.185471 1.095471 2.131741 3.496177 4.057214 8 H 3.496182 2.131742 1.095471 2.185472 3.542364 9 H 3.373354 3.782938 3.352769 2.131705 1.116784 10 H 2.131718 3.352732 3.782885 3.373289 2.199637 11 O 4.171568 3.560604 2.350087 1.212131 2.377102 12 O 1.212131 2.350084 3.560609 4.171574 3.744562 13 C 3.168525 3.642240 3.642294 3.168673 2.421458 14 H 4.161875 4.638653 4.638709 4.162026 3.434944 15 H 2.924658 3.007449 3.007539 2.924877 2.696869 16 C 3.621453 3.998223 3.600749 2.527679 1.576621 17 H 4.478799 4.563621 3.880214 2.685106 2.259589 18 C 4.303944 5.079044 4.899465 3.812306 2.473627 19 H 5.298775 6.022012 5.712530 4.471031 3.222941 20 C 2.527649 3.600799 3.998310 3.621541 2.453500 21 H 2.685095 3.880324 4.563769 4.478922 3.443457 22 C 3.812326 4.899494 5.079066 4.303945 2.866222 23 H 4.471086 5.712585 6.022039 5.298756 3.825691 6 7 8 9 10 6 C 0.000000 7 H 3.542372 0.000000 8 H 4.057227 2.512050 0.000000 9 H 2.199629 4.862883 4.225585 0.000000 10 H 1.116780 4.225552 4.862822 2.305649 0.000000 11 O 3.744556 4.476173 2.556393 2.623994 4.390536 12 O 2.377105 2.556381 4.476176 4.390641 2.624070 13 C 2.421435 4.484846 4.484928 3.373745 3.373759 14 H 3.434926 5.393929 5.394019 4.297863 4.297892 15 H 2.696822 3.725028 3.725165 3.788138 3.788101 16 C 2.453504 5.026466 4.423357 2.214760 3.183822 17 H 3.443451 5.569813 4.487106 2.737996 4.182259 18 C 2.866266 6.100942 5.817235 2.609228 3.148368 19 H 3.825749 7.071895 6.569554 3.062832 3.958704 20 C 1.576620 4.423405 5.026570 3.183742 2.214770 21 H 2.259584 4.487223 5.569988 4.182183 2.737961 22 C 2.473656 5.817273 6.100965 3.148212 2.609338 23 H 3.222969 6.569631 7.071924 3.958516 3.062936 11 12 13 14 15 11 O 0.000000 12 O 5.374503 0.000000 13 C 3.977071 3.976808 0.000000 14 H 4.835902 4.835608 1.097179 0.000000 15 H 3.770722 3.770356 1.095000 1.767537 0.000000 16 C 3.048214 4.635179 1.562414 2.238875 2.249083 17 H 2.771088 5.565501 2.282718 2.693171 2.724791 18 C 4.324300 5.092501 2.372377 2.689569 3.382846 19 H 4.751141 6.101999 3.342442 3.501048 4.333584 20 C 4.635299 3.048095 1.562415 2.238877 2.249084 21 H 5.565659 2.770928 2.282721 2.693171 2.724798 22 C 5.092508 4.324305 2.372381 2.689578 3.382848 23 H 6.101964 4.751205 3.342441 3.501055 4.333582 16 17 18 19 20 16 C 0.000000 17 H 1.094291 0.000000 18 C 1.531554 2.243553 0.000000 19 H 2.290436 2.610357 1.071171 0.000000 20 C 2.268897 3.321536 2.323697 3.381596 0.000000 21 H 3.321537 4.334763 3.296673 4.317209 1.094292 22 C 2.323695 3.296675 1.345987 2.195220 1.531553 23 H 3.381588 4.317206 2.195213 2.727793 2.290429 21 22 23 21 H 0.000000 22 C 2.243550 0.000000 23 H 2.610348 1.071165 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1668435 0.9481738 0.6020633 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6268909098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xm1213\Desktop\TS\ex2\exo TS IRC PM6 N200.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307168523393E-01 A.U. after 6 cycles NFock= 5 Conv=0.51D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002183 0.000000583 0.000001934 2 6 -0.000005595 -0.000000249 -0.000003397 3 6 -0.000005585 0.000000027 -0.000003329 4 6 -0.000002142 -0.000000739 0.000002151 5 6 0.000000812 0.000000162 0.000010794 6 6 0.000000924 -0.000000251 0.000011089 7 1 -0.000000465 0.000000128 -0.000000900 8 1 -0.000000462 -0.000000152 -0.000000888 9 1 -0.000000003 -0.000000249 0.000001000 10 1 0.000000052 0.000000213 0.000001032 11 8 -0.000008883 -0.000001935 -0.000011431 12 8 -0.000009113 0.000001816 -0.000012530 13 6 0.000014839 0.000000554 0.000007291 14 1 0.000001341 0.000000061 -0.000000517 15 1 0.000002381 0.000000066 0.000000767 16 6 0.000006352 0.000002154 0.000004832 17 1 0.000000728 -0.000001504 -0.000000182 18 6 0.000013237 0.000013832 -0.000013246 19 1 -0.000013153 -0.000012796 0.000006318 20 6 0.000005980 -0.000001739 0.000005732 21 1 0.000000690 0.000001495 -0.000000026 22 6 0.000011433 -0.000012166 -0.000011516 23 1 -0.000011186 0.000010688 0.000005021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014839 RMS 0.000006402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000531460 Magnitude of analytic gradient = 0.0000531774 Magnitude of difference = 0.0000004302 Angle between gradients (degrees)= 0.4624 Pt 18 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 36 Maximum DWI gradient std dev = 0.202729732 at pt 188 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Thu Nov 17 14:39:43 2016. Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1