Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3024. 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 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 T S IRC last try 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0504 -0.63127 -0.73097 C -1.99797 0.76714 -0.67713 C -1.02682 1.35076 0.14513 C -1.15122 -1.35311 0.05079 H -2.66906 -1.12847 -1.47223 H -2.57989 1.36841 -1.36721 H -0.85231 2.42683 0.11053 H -1.02068 -2.42321 -0.09655 C 2.35907 -0.04903 0.36351 C 0.62845 -0.65321 -1.03684 C 0.63096 0.75139 -0.94953 H 3.40389 -0.04586 0.02529 H 0.34267 -1.32505 -1.82129 H 0.42936 1.4934 -1.70262 H 2.20664 -0.11099 1.44873 O 1.68403 -1.17278 -0.26531 O 1.71756 1.15314 -0.13269 C -0.691 0.70154 1.46649 H 0.29954 1.05235 1.81836 H -1.42386 1.05944 2.21921 C -0.72866 -0.83776 1.40055 H -1.44229 -1.22506 2.15746 H 0.2588 -1.26331 1.6723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.050400 -0.631274 -0.730973 2 6 0 -1.997966 0.767139 -0.677126 3 6 0 -1.026819 1.350760 0.145133 4 6 0 -1.151216 -1.353108 0.050791 5 1 0 -2.669055 -1.128473 -1.472231 6 1 0 -2.579888 1.368414 -1.367208 7 1 0 -0.852307 2.426825 0.110525 8 1 0 -1.020684 -2.423205 -0.096545 9 6 0 2.359065 -0.049027 0.363509 10 6 0 0.628445 -0.653205 -1.036840 11 6 0 0.630961 0.751387 -0.949525 12 1 0 3.403892 -0.045855 0.025286 13 1 0 0.342665 -1.325047 -1.821288 14 1 0 0.429361 1.493398 -1.702622 15 1 0 2.206636 -0.110990 1.448729 16 8 0 1.684027 -1.172781 -0.265311 17 8 0 1.717559 1.153135 -0.132691 18 6 0 -0.690998 0.701536 1.466490 19 1 0 0.299537 1.052351 1.818356 20 1 0 -1.423855 1.059438 2.219212 21 6 0 -0.728655 -0.837763 1.400548 22 1 0 -1.442286 -1.225064 2.157455 23 1 0 0.258798 -1.263306 1.672304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400431 0.000000 3 C 2.396610 1.399946 0.000000 4 C 1.393101 2.396309 2.708372 0.000000 5 H 1.086004 2.162382 3.385174 2.161919 0.000000 6 H 2.164233 1.084610 2.167835 3.385042 2.500685 7 H 3.390504 2.165060 1.090673 3.792204 4.294861 8 H 2.161904 3.386805 3.781700 1.088051 2.507184 9 C 4.580424 4.553325 3.670327 3.757724 5.460507 10 C 2.696339 3.007458 2.855317 2.200000 3.359903 11 C 3.024767 2.643049 2.075032 2.933545 3.833693 12 H 5.537503 5.507668 4.647160 4.739047 6.347858 13 H 2.719718 3.341392 3.591969 2.395234 3.038246 14 H 3.406985 2.733315 2.356906 3.698010 4.065399 15 H 4.810837 4.792603 3.780384 3.843470 5.774049 16 O 3.802107 4.182099 3.726313 2.858503 4.517515 17 O 4.211837 3.774987 2.765475 3.813763 5.122742 18 C 2.907439 2.511485 1.510050 2.537236 3.987195 19 H 3.854332 3.404012 2.155909 3.318916 4.939281 20 H 3.457551 2.967123 2.131739 3.255266 4.468135 21 C 2.516551 2.916092 2.540591 1.505318 3.478868 22 H 3.010881 3.508918 3.294984 2.130528 3.832612 23 H 3.392285 3.838686 3.289134 2.150699 4.298675 6 7 8 9 10 6 H 0.000000 7 H 2.507681 0.000000 8 H 4.292095 4.857368 0.000000 9 C 5.421972 4.062850 4.155848 0.000000 10 C 3.806506 3.604949 2.595512 2.306741 0.000000 11 C 3.296169 2.476062 3.678796 2.313237 1.407306 12 H 6.304349 4.923072 5.024292 1.098211 3.033165 13 H 4.000280 4.385932 2.457521 3.235341 1.071635 14 H 3.030463 2.408622 4.474583 3.220517 2.256281 15 H 5.747082 4.193856 4.260259 1.097623 2.993783 16 O 5.084567 4.419435 2.984544 1.453931 1.406936 17 O 4.476430 2.878481 4.504386 1.450151 2.294890 18 C 3.470227 2.200292 3.509384 3.329083 3.137342 19 H 4.305671 2.476411 4.182023 2.751594 3.342042 20 H 3.780779 2.577397 4.201676 4.356927 4.212714 21 C 3.994340 3.512404 2.200044 3.351353 2.795826 22 H 4.521451 4.227800 2.587239 4.364811 3.849477 23 H 4.921658 4.158218 2.472098 2.756545 2.801486 11 12 13 14 15 11 C 0.000000 12 H 3.045488 0.000000 13 H 2.270388 3.797009 0.000000 14 H 1.076280 3.768660 2.822274 0.000000 15 H 2.996342 1.861143 3.954913 3.957749 0.000000 16 O 2.297720 2.076619 2.059976 3.278500 2.082895 17 O 1.417503 2.075151 3.298951 2.059106 2.082810 18 C 2.754485 4.404973 3.998122 3.453335 3.009451 19 H 2.803852 3.749423 4.347515 3.550868 2.264291 20 H 3.789203 5.416837 5.013183 4.359302 3.891531 21 C 3.145917 4.426783 3.430073 4.050306 3.024310 22 H 4.225877 5.424216 4.361931 5.078710 3.880475 23 H 3.327383 3.753195 3.495144 4.361036 2.274179 16 17 18 19 20 16 O 0.000000 17 O 2.329935 0.000000 18 C 3.486107 2.926170 0.000000 19 H 3.348088 2.414027 1.108170 0.000000 20 H 4.562301 3.925393 1.109848 1.769411 0.000000 21 C 2.950993 3.506916 1.541171 2.191865 2.180111 22 H 3.955548 4.570035 2.180288 2.887136 2.285411 23 H 2.407036 3.350400 2.192048 2.320616 2.919858 21 22 23 21 C 0.000000 22 H 1.110036 0.000000 23 H 1.109054 1.769328 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8995102 1.0959891 1.0222454 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2294085283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.546199493880E-02 A.U. after 18 cycles NFock= 17 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=8.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.90D-05 Max=4.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.08D-06 Max=7.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.55D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.66D-07 Max=6.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.65D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.82D-08 Max=1.83D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=2.75D-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 -- -1.16936 -1.08344 -1.06187 -0.97154 -0.94801 Alpha occ. eigenvalues -- -0.94210 -0.87016 -0.80576 -0.78256 -0.76489 Alpha occ. eigenvalues -- -0.65755 -0.64622 -0.62434 -0.60003 -0.57154 Alpha occ. eigenvalues -- -0.57091 -0.55819 -0.52364 -0.50278 -0.50027 Alpha occ. eigenvalues -- -0.49287 -0.49035 -0.47410 -0.46314 -0.43351 Alpha occ. eigenvalues -- -0.42399 -0.42251 -0.39244 -0.31197 -0.29771 Alpha virt. eigenvalues -- 0.00589 0.01912 0.05896 0.07911 0.08669 Alpha virt. eigenvalues -- 0.11007 0.15055 0.15326 0.15861 0.16523 Alpha virt. eigenvalues -- 0.17789 0.17954 0.18480 0.18530 0.19268 Alpha virt. eigenvalues -- 0.20241 0.20721 0.20887 0.21345 0.21809 Alpha virt. eigenvalues -- 0.22347 0.23066 0.23463 0.23698 0.23918 Alpha virt. eigenvalues -- 0.23974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.186318 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.214116 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066617 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.094464 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858866 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856836 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870979 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869835 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.791131 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.994179 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.987441 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871570 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823428 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.827276 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.876294 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.419951 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.433387 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.261338 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857721 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862132 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.255799 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862571 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857752 Mulliken charges: 1 1 C -0.186318 2 C -0.214116 3 C -0.066617 4 C -0.094464 5 H 0.141134 6 H 0.143164 7 H 0.129021 8 H 0.130165 9 C 0.208869 10 C 0.005821 11 C 0.012559 12 H 0.128430 13 H 0.176572 14 H 0.172724 15 H 0.123706 16 O -0.419951 17 O -0.433387 18 C -0.261338 19 H 0.142279 20 H 0.137868 21 C -0.255799 22 H 0.137429 23 H 0.142248 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045184 2 C -0.070951 3 C 0.062404 4 C 0.035702 9 C 0.461004 10 C 0.182394 11 C 0.185284 16 O -0.419951 17 O -0.433387 18 C 0.018809 21 C 0.023878 APT charges: 1 1 C -0.186318 2 C -0.214116 3 C -0.066617 4 C -0.094464 5 H 0.141134 6 H 0.143164 7 H 0.129021 8 H 0.130165 9 C 0.208869 10 C 0.005821 11 C 0.012559 12 H 0.128430 13 H 0.176572 14 H 0.172724 15 H 0.123706 16 O -0.419951 17 O -0.433387 18 C -0.261338 19 H 0.142279 20 H 0.137868 21 C -0.255799 22 H 0.137429 23 H 0.142248 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.045184 2 C -0.070951 3 C 0.062404 4 C 0.035702 9 C 0.461004 10 C 0.182394 11 C 0.185284 16 O -0.419951 17 O -0.433387 18 C 0.018809 21 C 0.023878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0400 Y= -0.0609 Z= 0.2287 Tot= 0.2401 N-N= 3.832294085283D+02 E-N=-6.902114058732D+02 KE=-3.754281393720D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.460 -1.672 83.557 8.111 0.788 46.517 Calling FoFJK, ICntrl= 100127 FMM=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 0.000004524 0.000007431 -0.000012704 2 6 -0.000005736 -0.000008660 -0.000021502 3 6 0.004607891 -0.001657795 -0.002982360 4 6 0.005024072 0.001966232 -0.003055084 5 1 -0.000005924 -0.000003650 -0.000005224 6 1 -0.000001808 0.000003319 -0.000005901 7 1 0.000006774 0.000000239 -0.000001571 8 1 -0.000006275 -0.000001918 0.000003286 9 6 -0.000000323 0.000005551 -0.000008290 10 6 -0.004996927 -0.001976160 0.003085590 11 6 -0.004586749 0.001668556 0.003032664 12 1 -0.000008935 -0.000000446 0.000002909 13 1 -0.000010869 0.000001788 0.000001348 14 1 -0.000001291 -0.000009831 -0.000008840 15 1 -0.000002132 -0.000000263 -0.000000318 16 8 -0.000005002 0.000014533 -0.000012447 17 8 -0.000008740 -0.000011166 -0.000003253 18 6 0.000004874 0.000010415 -0.000017608 19 1 -0.000005644 0.000001095 0.000002286 20 1 -0.000007678 0.000005898 0.000009735 21 6 0.000007797 -0.000005483 -0.000013163 22 1 -0.000000592 -0.000007564 0.000010327 23 1 -0.000001306 -0.000002120 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.005024072 RMS 0.001438267 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 0.2574 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068011 -0.638038 -0.708962 2 6 0 -2.015166 0.771919 -0.654510 3 6 0 -1.064165 1.353733 0.171593 4 6 0 -1.186721 -1.357041 0.075844 5 1 0 -2.680636 -1.126630 -1.460949 6 1 0 -2.591667 1.364872 -1.356558 7 1 0 -0.870507 2.426226 0.130079 8 1 0 -1.041373 -2.424992 -0.075574 9 6 0 2.340233 -0.049974 0.383575 10 6 0 0.621383 -0.646371 -1.026246 11 6 0 0.625522 0.743146 -0.940658 12 1 0 3.385046 -0.046714 0.045474 13 1 0 0.307013 -1.332658 -1.787203 14 1 0 0.393387 1.500017 -1.668980 15 1 0 2.187104 -0.111631 1.468644 16 8 0 1.664461 -1.173997 -0.245099 17 8 0 1.697788 1.152640 -0.112699 18 6 0 -0.710204 0.700584 1.485229 19 1 0 0.280582 1.052221 1.834408 20 1 0 -1.441572 1.057624 2.240977 21 6 0 -0.747858 -0.838445 1.419170 22 1 0 -1.460198 -1.225307 2.178442 23 1 0 0.239548 -1.264548 1.688461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411998 0.000000 3 C 2.397965 1.387572 0.000000 4 C 1.381867 2.398376 2.715231 0.000000 5 H 1.086055 2.167413 3.380882 2.155598 0.000000 6 H 2.169158 1.084812 2.160702 3.381487 2.495274 7 H 3.395250 2.159296 1.090628 3.796846 4.293102 8 H 2.156007 3.391707 3.786868 1.088381 2.508424 9 C 4.579528 4.552212 3.688531 3.773928 5.456243 10 C 2.708058 3.016807 2.876857 2.233584 3.364958 11 C 3.035864 2.656302 2.113046 2.954367 3.833724 12 H 5.536665 5.506580 4.666116 4.755936 6.342556 13 H 2.699229 3.332380 3.596346 2.388049 3.012464 14 H 3.398735 2.713007 2.352354 3.701883 4.048725 15 H 4.808854 4.790357 3.794784 3.856635 5.771276 16 O 3.799179 4.182566 3.742786 2.875021 4.512250 17 O 4.212280 3.771544 2.783819 3.828112 5.116976 18 C 2.906892 2.507289 1.509149 2.539144 3.987640 19 H 3.852479 3.397609 2.159678 3.324164 4.937163 20 H 3.459746 2.965550 2.124257 3.253208 4.473310 21 C 2.512353 2.915390 2.542075 1.505347 3.480484 22 H 3.008558 3.510345 3.291767 2.124397 3.839840 23 H 3.385997 3.836723 3.294836 2.154839 4.297124 6 7 8 9 10 6 H 0.000000 7 H 2.509772 0.000000 8 H 4.290384 4.858581 0.000000 9 C 5.417887 4.062595 4.157739 0.000000 10 C 3.804983 3.606061 2.613815 2.301680 0.000000 11 C 3.303002 2.493459 3.682934 2.307135 1.392156 12 H 6.299156 4.922633 5.026335 1.098160 3.024236 13 H 3.983023 4.380837 2.437419 3.239064 1.071855 14 H 3.004401 2.385771 4.472491 3.225782 2.252126 15 H 5.744430 4.193025 4.261374 1.097554 2.993644 16 O 5.078958 4.419098 2.985844 1.454417 1.405913 17 O 4.471203 2.876995 4.505978 1.450967 2.286844 18 C 3.472309 2.199993 3.509274 3.328986 3.145619 19 H 4.304629 2.473386 4.181699 2.749893 3.344353 20 H 3.789377 2.579744 4.201808 4.356463 4.223048 21 C 3.994860 3.512105 2.199441 3.351187 2.809230 22 H 4.526088 4.228146 2.587517 4.364199 3.864993 23 H 4.919529 4.157233 2.469658 2.755140 2.810262 11 12 13 14 15 11 C 0.000000 12 H 3.035014 0.000000 13 H 2.264298 3.806132 0.000000 14 H 1.075730 3.779121 2.836457 0.000000 15 H 2.995650 1.861369 3.952997 3.957211 0.000000 16 O 2.288806 2.077405 2.060563 3.285334 2.082953 17 O 1.415259 2.076128 3.303774 2.060132 2.082897 18 C 2.769639 4.404818 3.984672 3.435992 3.009046 19 H 2.813450 3.747751 4.336405 3.533692 2.263440 20 H 3.807175 5.416276 4.999724 4.341723 3.889852 21 C 3.155375 4.426598 3.411426 4.038258 3.024021 22 H 4.237194 5.423561 4.342913 5.066145 3.879032 23 H 3.330476 3.751890 3.476985 4.351884 2.273875 16 17 18 19 20 16 O 0.000000 17 O 2.330640 0.000000 18 C 3.485272 2.925091 0.000000 19 H 3.345970 2.410350 1.107805 0.000000 20 H 4.561595 3.924845 1.110646 1.769504 0.000000 21 C 2.949859 3.506028 1.540907 2.191969 2.179837 22 H 3.954703 4.569118 2.179929 2.887179 2.283864 23 H 2.403587 3.348647 2.192048 2.321723 2.919576 21 22 23 21 C 0.000000 22 H 1.110668 0.000000 23 H 1.108625 1.769394 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8960917 1.0929684 1.0196997 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0846325795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.037454 -0.001505 0.036989 Rot= 1.000000 0.000004 0.000005 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580599623891E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=1.01D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.69D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.83D-05 Max=3.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.77D-06 Max=8.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.89D-07 Max=6.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 50 RMS=9.94D-08 Max=1.40D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.69D-08 Max=1.67D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=2.16D-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 0.000926927 -0.003859942 0.001318825 2 6 0.001239348 0.003681991 0.001767587 3 6 -0.008251509 0.001831738 0.002986269 4 6 -0.006259394 -0.001064226 0.001754820 5 1 0.000517146 0.000185997 -0.000478465 6 1 0.000518788 -0.000197946 -0.000529785 7 1 -0.000004170 -0.000010763 0.000070995 8 1 -0.000171530 -0.000074622 0.000164859 9 6 0.000808177 -0.000140296 0.000487769 10 6 0.004568056 0.002229615 -0.004176908 11 6 0.006505863 -0.002406200 -0.005536814 12 1 0.000044588 -0.000002483 0.000041298 13 1 -0.000886038 -0.000177918 0.001094003 14 1 -0.000969850 0.000198096 0.001103877 15 1 0.000024081 0.000010535 0.000029508 16 8 0.000377983 -0.000403641 0.000799779 17 8 0.000107059 0.000260755 0.000536140 18 6 0.000262821 -0.000086672 -0.000574934 19 1 0.000040432 0.000047487 -0.000279777 20 1 0.000164147 -0.000080944 0.000203957 21 6 0.000254295 0.000050347 -0.000659544 22 1 0.000157722 0.000040840 0.000152968 23 1 0.000025060 -0.000031747 -0.000276428 ------------------------------------------------------------------- Cartesian Forces: Max 0.008251509 RMS 0.002051323 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 = 0.000017358 at pt 1 Maximum DWI gradient std dev = 0.077150207 at pt 1 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 -2.067775 -0.638650 -0.708847 2 6 0 -2.014981 0.772593 -0.654240 3 6 0 -1.064229 1.353742 0.171283 4 6 0 -1.185159 -1.356406 0.074617 5 1 0 -2.677952 -1.125956 -1.463436 6 1 0 -2.588925 1.364109 -1.359435 7 1 0 -0.870367 2.426245 0.130432 8 1 0 -1.041493 -2.425003 -0.075110 9 6 0 2.340508 -0.050059 0.383698 10 6 0 0.619364 -0.646841 -1.025088 11 6 0 0.624966 0.743108 -0.940525 12 1 0 3.385235 -0.046786 0.045519 13 1 0 0.302135 -1.334517 -1.782640 14 1 0 0.388413 1.501646 -1.664514 15 1 0 2.187400 -0.111511 1.468800 16 8 0 1.664449 -1.174023 -0.244864 17 8 0 1.697705 1.152581 -0.112621 18 6 0 -0.709972 0.700554 1.484851 19 1 0 0.281153 1.052437 1.832815 20 1 0 -1.440383 1.057378 2.241615 21 6 0 -0.747522 -0.838376 1.418671 22 1 0 -1.459275 -1.225417 2.178322 23 1 0 0.240055 -1.264608 1.687192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413286 0.000000 3 C 2.398199 1.386777 0.000000 4 C 1.381304 2.398431 2.714566 0.000000 5 H 1.085904 2.167677 3.380135 2.155724 0.000000 6 H 2.169309 1.084713 2.160533 3.380571 2.493825 7 H 3.395844 2.158799 1.090649 3.796137 4.292542 8 H 2.155443 3.392299 3.786837 1.088558 2.508579 9 C 4.579635 4.552401 3.688904 3.772586 5.454760 10 C 2.705696 3.015310 2.875433 2.229156 3.360654 11 C 3.035421 2.655588 2.112432 2.952122 3.830941 12 H 5.536668 5.506667 4.666371 4.754414 6.340646 13 H 2.693276 3.328998 3.593258 2.379480 3.004382 14 H 3.395148 2.707116 2.345676 3.697184 4.043183 15 H 4.809006 4.790505 3.795208 3.855861 5.770508 16 O 3.798869 4.182716 3.742787 2.873256 4.510397 17 O 4.212225 3.771177 2.783765 3.826353 5.114960 18 C 2.906787 2.506780 1.509177 2.538828 3.987667 19 H 3.851920 3.396466 2.159057 3.323229 4.936291 20 H 3.460543 2.966014 2.124994 3.253824 4.475034 21 C 2.511831 2.915242 2.541980 1.505445 3.480777 22 H 3.008375 3.510593 3.291858 2.125529 3.841546 23 H 3.385101 3.836363 3.294677 2.154080 4.296563 6 7 8 9 10 6 H 0.000000 7 H 2.510235 0.000000 8 H 4.289685 4.858615 0.000000 9 C 5.416428 4.062751 4.157980 0.000000 10 C 3.801161 3.605327 2.612042 2.302860 0.000000 11 C 3.300034 2.493174 3.682792 2.307762 1.392530 12 H 6.297230 4.922727 5.026568 1.098103 3.025939 13 H 3.977426 4.379262 2.431080 3.240034 1.071176 14 H 2.996086 2.379336 4.470952 3.227017 2.253487 15 H 5.743661 4.193015 4.261649 1.097572 2.994126 16 O 5.076965 4.419058 2.985949 1.454456 1.406724 17 O 4.469283 2.876854 4.505965 1.451162 2.287648 18 C 3.472856 2.199588 3.508916 3.328872 3.143629 19 H 4.304062 2.472136 4.181167 2.748887 3.342086 20 H 3.792201 2.579886 4.201584 4.355848 4.221169 21 C 3.994944 3.511752 2.198906 3.350902 2.806603 22 H 4.527414 4.227920 2.586794 4.363541 3.862296 23 H 4.918863 4.156794 2.468723 2.754293 2.807486 11 12 13 14 15 11 C 0.000000 12 H 3.035672 0.000000 13 H 2.264929 3.808664 0.000000 14 H 1.074941 3.781904 2.839934 0.000000 15 H 2.996067 1.861377 3.952446 3.956803 0.000000 16 O 2.289074 2.077520 2.060682 3.286774 2.083039 17 O 1.415578 2.076354 3.304881 2.060210 2.082936 18 C 2.768812 4.404648 3.980248 3.430263 3.009065 19 H 2.811637 3.746737 4.332378 3.527691 2.262975 20 H 3.806632 5.415589 4.995214 4.335864 3.889004 21 C 3.154460 4.426267 3.405338 4.033867 3.024006 22 H 4.236314 5.422849 4.336322 5.061445 3.878459 23 H 3.329261 3.751045 3.471091 4.348346 2.273649 16 17 18 19 20 16 O 0.000000 17 O 2.330597 0.000000 18 C 3.484800 2.924579 0.000000 19 H 3.344754 2.408603 1.107804 0.000000 20 H 4.560890 3.924168 1.110637 1.769415 0.000000 21 C 2.949171 3.505410 1.540810 2.191999 2.179719 22 H 3.953748 4.568350 2.179844 2.887401 2.283751 23 H 2.402071 3.347667 2.192112 2.321980 2.919397 21 22 23 21 C 0.000000 22 H 1.110614 0.000000 23 H 1.108641 1.769312 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8966594 1.0935288 1.0199725 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1284651341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000008 -0.000005 0.000027 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579771759794E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000822098 -0.002416738 0.000836538 2 6 0.000894272 0.002345544 0.001151627 3 6 -0.008152183 0.002162035 0.003628823 4 6 -0.006432044 -0.001566776 0.002435589 5 1 0.000378700 0.000110859 -0.000372685 6 1 0.000378058 -0.000119461 -0.000416078 7 1 -0.000007783 0.000038077 0.000054808 8 1 -0.000071889 -0.000058088 0.000085342 9 6 0.000548718 -0.000128604 0.000289329 10 6 0.005101279 0.002772675 -0.003660067 11 6 0.006611539 -0.002968327 -0.005006665 12 1 0.000040673 -0.000007459 0.000016814 13 1 -0.000685973 -0.000278818 0.000655514 14 1 -0.000723418 0.000289523 0.000650106 15 1 0.000031320 0.000013045 0.000021157 16 8 0.000166831 -0.000251936 0.000612106 17 8 0.000005656 0.000071928 0.000309891 18 6 0.000308746 -0.000056529 -0.000471758 19 1 0.000064695 0.000027378 -0.000215173 20 1 0.000148400 -0.000057870 0.000143938 21 6 0.000401067 0.000071642 -0.000628483 22 1 0.000121586 0.000017113 0.000065942 23 1 0.000049651 -0.000009211 -0.000186614 ------------------------------------------------------------------- Cartesian Forces: Max 0.008152183 RMS 0.002008176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000018176 Magnitude of corrector gradient = 0.0165732848 Magnitude of analytic gradient = 0.0166811593 Magnitude of difference = 0.0002963461 Angle between gradients (degrees)= 0.9511 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011763 at pt 60 Maximum DWI gradient std dev = 0.171856533 at pt 1 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 = 0.25371 NET REACTION COORDINATE UP TO THIS POINT = 0.25371 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066104 -0.643955 -0.706983 2 6 0 -2.013112 0.777700 -0.651720 3 6 0 -1.082440 1.358547 0.179415 4 6 0 -1.200053 -1.360062 0.080393 5 1 0 -2.669286 -1.123324 -1.472265 6 1 0 -2.580287 1.361285 -1.369310 7 1 0 -0.871540 2.427452 0.132269 8 1 0 -1.044305 -2.426769 -0.072499 9 6 0 2.341707 -0.050327 0.384328 10 6 0 0.631504 -0.640695 -1.033858 11 6 0 0.639978 0.736717 -0.951899 12 1 0 3.386324 -0.046962 0.045993 13 1 0 0.286449 -1.341098 -1.767710 14 1 0 0.371461 1.508827 -1.649492 15 1 0 2.188165 -0.111204 1.469331 16 8 0 1.664873 -1.174502 -0.243866 17 8 0 1.697881 1.152761 -0.112105 18 6 0 -0.709508 0.700453 1.484053 19 1 0 0.282682 1.053040 1.827436 20 1 0 -1.436643 1.055835 2.245746 21 6 0 -0.746898 -0.838263 1.417564 22 1 0 -1.456107 -1.224883 2.180645 23 1 0 0.241191 -1.264777 1.682415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423715 0.000000 3 C 2.400690 1.376343 0.000000 4 C 1.372156 2.401474 2.722953 0.000000 5 H 1.085947 2.172039 3.377250 2.150684 0.000000 6 H 2.173488 1.084986 2.154554 3.378226 2.488334 7 H 3.400716 2.153952 1.090532 3.802088 4.291205 8 H 2.150597 3.397455 3.793881 1.088806 2.509756 9 C 4.579536 4.552305 3.708329 3.788383 5.450534 10 C 2.717342 3.025205 2.899414 2.261337 3.364573 11 C 3.047805 2.670332 2.152503 2.974528 3.831679 12 H 5.536455 5.506430 4.686481 4.770772 6.335146 13 H 2.673135 3.320048 3.599060 2.371820 2.978436 14 H 3.385929 2.686315 2.341220 3.700362 4.025640 15 H 4.808219 4.789544 3.810631 3.868955 5.768207 16 O 3.796860 4.183899 3.760749 2.889183 4.505166 17 O 4.213033 3.768730 2.803126 3.840488 5.109085 18 C 2.906617 2.503373 1.508061 2.540987 3.988322 19 H 3.849658 3.390088 2.161681 3.327721 4.933428 20 H 3.464696 2.967320 2.118212 3.252889 4.482383 21 C 2.508338 2.914887 2.543930 1.505208 3.482521 22 H 3.007984 3.513244 3.289173 2.120117 3.850438 23 H 3.379090 3.834290 3.300430 2.157020 4.294519 6 7 8 9 10 6 H 0.000000 7 H 2.512223 0.000000 8 H 4.288393 4.861609 0.000000 9 C 5.412386 4.065450 4.161880 0.000000 10 C 3.799481 3.610059 2.631085 2.298822 0.000000 11 C 3.306724 2.513702 3.690230 2.302352 1.379874 12 H 6.291795 4.925401 5.030705 1.098046 3.017885 13 H 3.959769 4.376395 2.413157 3.243678 1.071525 14 H 2.968685 2.358728 4.469923 3.232531 2.251016 15 H 5.741449 4.194557 4.264733 1.097503 2.994914 16 O 5.071314 4.421419 2.989513 1.454820 1.406019 17 O 4.463941 2.878626 4.509344 1.452026 2.281068 18 C 3.475369 2.199114 3.509196 3.329111 3.152280 19 H 4.302417 2.468771 4.180876 2.745827 3.343265 20 H 3.803926 2.582142 4.201990 4.354814 4.232169 21 C 3.995747 3.511754 2.198202 3.350806 2.819308 22 H 4.533677 4.228133 2.586652 4.362308 3.877167 23 H 4.916296 4.156162 2.466262 2.751743 2.814243 11 12 13 14 15 11 C 0.000000 12 H 3.025286 0.000000 13 H 2.260054 3.817529 0.000000 14 H 1.074658 3.792696 2.853642 0.000000 15 H 2.996366 1.861613 3.950645 3.956257 0.000000 16 O 2.281332 2.078162 2.061530 3.293775 2.083142 17 O 1.413332 2.077298 3.309456 2.061488 2.083008 18 C 2.785012 4.404825 3.966588 3.411901 3.009238 19 H 2.820005 3.743813 4.319373 3.507799 2.261541 20 H 3.826111 5.414432 4.982184 4.318254 3.886391 21 C 3.165177 4.426159 3.386239 4.020745 3.024217 22 H 4.249033 5.421565 4.317350 5.048081 3.876463 23 H 3.332360 3.748708 3.451266 4.337217 2.273069 16 17 18 19 20 16 O 0.000000 17 O 2.331223 0.000000 18 C 3.484085 2.923666 0.000000 19 H 3.341061 2.403030 1.107552 0.000000 20 H 4.559822 3.923531 1.111395 1.769483 0.000000 21 C 2.947889 3.504427 1.540605 2.192044 2.179276 22 H 3.952380 4.567004 2.179350 2.887400 2.281730 23 H 2.396994 3.344658 2.192100 2.322720 2.918511 21 22 23 21 C 0.000000 22 H 1.111191 0.000000 23 H 1.108323 1.769362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8924137 1.0901761 1.0170398 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9414715345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000089 -0.000006 0.000146 Rot= 1.000000 0.000000 -0.000006 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782508114548E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=9.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.54D-04 Max=2.84D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.32D-05 Max=3.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.94D-06 Max=7.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.70D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.14D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.43D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.05D-09 Max=1.54D-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 0.000718353 -0.003720594 0.001074976 2 6 0.000788722 0.003620513 0.001540494 3 6 -0.015716893 0.004907237 0.008119389 4 6 -0.013099777 -0.004042540 0.006111133 5 1 0.000652856 0.000232053 -0.000597191 6 1 0.000665646 -0.000258309 -0.000665637 7 1 -0.000224899 0.000104172 0.000225669 8 1 -0.000333649 -0.000172594 0.000274254 9 6 0.001196721 -0.000235824 0.000651067 10 6 0.011243627 0.003864547 -0.008769144 11 6 0.013631713 -0.003866537 -0.010859771 12 1 0.000081471 -0.000012377 0.000037286 13 1 -0.000964797 -0.000201751 0.001274643 14 1 -0.001087791 0.000173074 0.001352589 15 1 0.000064517 0.000022054 0.000041146 16 8 0.000737432 -0.000594809 0.001252493 17 8 0.000452220 0.000218957 0.000689435 18 6 0.000136955 -0.000037798 -0.000586383 19 1 0.000097840 0.000056306 -0.000474212 20 1 0.000329378 -0.000152879 0.000371734 21 6 0.000275259 0.000052272 -0.000879416 22 1 0.000282319 0.000065699 0.000245281 23 1 0.000072780 -0.000020872 -0.000429834 ------------------------------------------------------------------- Cartesian Forces: Max 0.015716893 RMS 0.004075078 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 = 0.000019001 at pt 45 Maximum DWI gradient std dev = 0.023333994 at pt 23 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 = 0.25704 NET REACTION COORDINATE UP TO THIS POINT = 0.51075 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.065301 -0.648099 -0.705699 2 6 0 -2.012221 0.781688 -0.649925 3 6 0 -1.100100 1.363946 0.188400 4 6 0 -1.214885 -1.364516 0.087189 5 1 0 -2.661479 -1.120777 -1.480420 6 1 0 -2.572346 1.358538 -1.378476 7 1 0 -0.875711 2.429579 0.135918 8 1 0 -1.049912 -2.429541 -0.068286 9 6 0 2.343085 -0.050589 0.385056 10 6 0 0.644299 -0.636165 -1.043647 11 6 0 0.655334 0.732175 -0.963945 12 1 0 3.387574 -0.047134 0.046513 13 1 0 0.273694 -1.346076 -1.754612 14 1 0 0.357005 1.514388 -1.635638 15 1 0 2.189093 -0.110913 1.469937 16 8 0 1.665652 -1.175034 -0.242786 17 8 0 1.698439 1.152960 -0.111502 18 6 0 -0.709521 0.700423 1.483552 19 1 0 0.284275 1.053663 1.820992 20 1 0 -1.432059 1.053754 2.251481 21 6 0 -0.746756 -0.838232 1.416730 22 1 0 -1.452031 -1.224008 2.184626 23 1 0 0.242368 -1.264918 1.676489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431859 0.000000 3 C 2.404028 1.368860 0.000000 4 C 1.365699 2.405259 2.732751 0.000000 5 H 1.085838 2.175002 3.375902 2.146961 0.000000 6 H 2.176308 1.085027 2.150032 3.377262 2.483011 7 H 3.405223 2.150523 1.090265 3.809537 4.290285 8 H 2.147288 3.402401 3.802493 1.088883 2.510803 9 C 4.580462 4.553302 3.727614 3.804507 5.447106 10 C 2.730619 3.036843 2.925972 2.294743 3.369538 11 C 3.061651 2.686431 2.192848 2.999786 3.834245 12 H 5.537222 5.507245 4.706431 4.787460 6.330504 13 H 2.656744 3.312570 3.606498 2.368214 2.956549 14 H 3.377677 2.668653 2.339423 3.705005 4.009917 15 H 4.808517 4.789738 3.825747 3.882084 5.766497 16 O 3.796309 4.185842 3.779117 2.905560 4.500972 17 O 4.214573 3.767856 2.822460 3.855467 5.104186 18 C 2.906798 2.501071 1.506730 2.543461 3.988990 19 H 3.847164 3.384271 2.162898 3.331838 4.930008 20 H 3.470190 2.971324 2.112515 3.252592 4.490784 21 C 2.505876 2.914893 2.546220 1.504592 3.484174 22 H 3.010275 3.517287 3.287291 2.115473 3.860827 23 H 3.373518 3.831967 3.305686 2.158560 4.291757 6 7 8 9 10 6 H 0.000000 7 H 2.513779 0.000000 8 H 4.287650 4.866528 0.000000 9 C 5.408987 4.071112 4.168616 0.000000 10 C 3.799704 3.619474 2.652900 2.295640 0.000000 11 C 3.313923 2.536726 3.702232 2.298048 1.370704 12 H 6.287062 4.931298 5.037889 1.097989 3.010144 13 H 3.944155 4.376164 2.401983 3.246359 1.070885 14 H 2.944744 2.344264 4.471083 3.236800 2.248971 15 H 5.739690 4.198420 4.270049 1.097415 2.996729 16 O 5.066499 4.426645 2.996419 1.455155 1.405319 17 O 4.459495 2.883960 4.515486 1.452814 2.276198 18 C 3.477706 2.198572 3.510091 3.330033 3.163231 19 H 4.299980 2.465399 4.181164 2.742258 3.345338 20 H 3.817032 2.584188 4.202463 4.353715 4.245581 21 C 3.996467 3.512222 2.197598 3.351396 2.833605 22 H 4.540963 4.228244 2.586624 4.360994 3.893829 23 H 4.913038 4.156052 2.463854 2.748710 2.820642 11 12 13 14 15 11 C 0.000000 12 H 3.015540 0.000000 13 H 2.256088 3.824599 0.000000 14 H 1.073326 3.801622 2.864149 0.000000 15 H 2.997832 1.861870 3.948684 3.955092 0.000000 16 O 2.275579 2.078670 2.062141 3.299332 2.083210 17 O 1.411307 2.078069 3.312838 2.062297 2.083042 18 C 2.802513 4.405690 3.954817 3.395492 3.010052 19 H 2.827881 3.740453 4.306252 3.487958 2.260046 20 H 3.847024 5.413197 4.971676 4.303793 3.883298 21 C 3.177995 4.426739 3.369961 4.008748 3.025068 22 H 4.263935 5.420179 4.302398 5.036452 3.873957 23 H 3.336288 3.745950 3.432205 4.325260 2.272472 16 17 18 19 20 16 O 0.000000 17 O 2.331924 0.000000 18 C 3.484111 2.923570 0.000000 19 H 3.336835 2.396717 1.107373 0.000000 20 H 4.559022 3.923462 1.112034 1.769499 0.000000 21 C 2.947396 3.504186 1.540556 2.192195 2.178546 22 H 3.951541 4.565922 2.178591 2.887000 2.278830 23 H 2.391116 3.341136 2.192232 2.323457 2.917286 21 22 23 21 C 0.000000 22 H 1.111710 0.000000 23 H 1.108108 1.769425 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8869406 1.0861195 1.0135602 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6835046934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000088 -0.000010 0.000182 Rot= 1.000000 -0.000003 -0.000016 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108072339186E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=2.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.16D-04 Max=9.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.37D-04 Max=2.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.99D-06 Max=6.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.12D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 33 RMS=7.21D-08 Max=9.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.19D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.63D-09 Max=1.13D-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 0.000439549 -0.003855171 0.001099892 2 6 0.000442942 0.003711675 0.001577544 3 6 -0.019433306 0.006335891 0.010524376 4 6 -0.016376507 -0.005316730 0.008065828 5 1 0.000722092 0.000248576 -0.000728130 6 1 0.000740922 -0.000275600 -0.000819428 7 1 -0.000543084 0.000232541 0.000434713 8 1 -0.000664817 -0.000296080 0.000476964 9 6 0.001662704 -0.000297604 0.000885025 10 6 0.014417101 0.003895429 -0.011468382 11 6 0.017235839 -0.003804121 -0.013884310 12 1 0.000124304 -0.000017173 0.000054134 13 1 -0.000996514 -0.000299659 0.001231772 14 1 -0.001165610 0.000316037 0.001332496 15 1 0.000096866 0.000027712 0.000059027 16 8 0.001393478 -0.000821631 0.001672741 17 8 0.001088839 0.000294603 0.000941750 18 6 -0.000271391 0.000010135 -0.000398926 19 1 0.000144180 0.000058144 -0.000671454 20 1 0.000487685 -0.000223529 0.000604976 21 6 -0.000087603 -0.000010876 -0.000807860 22 1 0.000436422 0.000096531 0.000437482 23 1 0.000105908 -0.000009099 -0.000620231 ------------------------------------------------------------------- Cartesian Forces: Max 0.019433306 RMS 0.005115001 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 = 0.000013170 at pt 45 Maximum DWI gradient std dev = 0.012416865 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 = 0.25724 NET REACTION COORDINATE UP TO THIS POINT = 0.76798 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.064992 -0.651399 -0.704741 2 6 0 -2.011928 0.784844 -0.648554 3 6 0 -1.117501 1.369587 0.197833 4 6 0 -1.229596 -1.369247 0.094444 5 1 0 -2.654278 -1.118393 -1.488142 6 1 0 -2.564953 1.355910 -1.387223 7 1 0 -0.882872 2.432558 0.141285 8 1 0 -1.058259 -2.433070 -0.062580 9 6 0 2.344637 -0.050856 0.385863 10 6 0 0.657329 -0.632727 -1.053981 11 6 0 0.670817 0.728831 -0.976406 12 1 0 3.389032 -0.047337 0.047140 13 1 0 0.263719 -1.350276 -1.743891 14 1 0 0.345183 1.519183 -1.623903 15 1 0 2.190208 -0.110615 1.470619 16 8 0 1.666737 -1.175606 -0.241635 17 8 0 1.699344 1.153156 -0.110858 18 6 0 -0.709939 0.700446 1.483344 19 1 0 0.286043 1.054189 1.813492 20 1 0 -1.426537 1.051324 2.258713 21 6 0 -0.746997 -0.838263 1.416131 22 1 0 -1.447010 -1.223025 2.189967 23 1 0 0.243679 -1.264896 1.669516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438321 0.000000 3 C 2.407647 1.363193 0.000000 4 C 1.360841 2.409190 2.743076 0.000000 5 H 1.085844 2.177115 3.375535 2.144114 0.000000 6 H 2.178309 1.085166 2.146557 3.377128 2.477970 7 H 3.409393 2.147923 1.090026 3.817870 4.289774 8 H 2.144816 3.407025 3.812024 1.088913 2.511550 9 C 4.582019 4.555005 3.746921 3.820762 5.444326 10 C 2.744694 3.049395 2.954035 2.328481 3.375071 11 C 3.076278 2.703284 2.233268 3.026585 3.838016 12 H 5.538645 5.508800 4.726438 4.804311 6.326598 13 H 2.644079 3.307124 3.616036 2.368506 2.938347 14 H 3.371235 2.654530 2.341057 3.711559 3.996499 15 H 4.809508 4.790688 3.840823 3.895263 5.765321 16 O 3.796717 4.188260 3.797778 2.922189 4.497580 17 O 4.216555 3.768064 2.841962 3.870833 5.100085 18 C 2.907124 2.499457 1.505455 2.546118 3.989782 19 H 3.844202 3.378592 2.163276 3.335466 4.926092 20 H 3.476917 2.977565 2.108084 3.253000 4.500438 21 C 2.504022 2.915038 2.548749 1.503896 3.485828 22 H 3.014630 3.522480 3.286154 2.111840 3.872587 23 H 3.368002 3.829183 3.310462 2.159232 4.288406 6 7 8 9 10 6 H 0.000000 7 H 2.514936 0.000000 8 H 4.287327 4.873054 0.000000 9 C 5.406191 4.079704 4.178008 0.000000 10 C 3.801161 3.632748 2.677191 2.293193 0.000000 11 C 3.321476 2.562395 3.717849 2.294638 1.363833 12 H 6.283027 4.940436 5.047985 1.097955 3.002891 13 H 3.930908 4.379314 2.397265 3.248779 1.070411 14 H 2.924306 2.336292 4.475230 3.240679 2.247880 15 H 5.738424 4.204602 4.277504 1.097322 2.999321 16 O 5.062424 4.434634 3.006473 1.455460 1.404823 17 O 4.455832 2.892799 4.524127 1.453541 2.272588 18 C 3.480066 2.198008 3.511429 3.331570 3.175657 19 H 4.296950 2.462222 4.181838 2.738076 3.347528 20 H 3.831659 2.585900 4.202979 4.352485 4.260571 21 C 3.997268 3.513113 2.197016 3.352561 2.848830 22 H 4.549394 4.228313 2.586369 4.359514 3.911508 23 H 4.909245 4.156414 2.461672 2.745120 2.826337 11 12 13 14 15 11 C 0.000000 12 H 3.006456 0.000000 13 H 2.253320 3.830538 0.000000 14 H 1.072355 3.809381 2.873122 0.000000 15 H 3.000192 1.862115 3.947302 3.954292 0.000000 16 O 2.271261 2.079106 2.062945 3.304399 2.083276 17 O 1.409643 2.078748 3.315869 2.063257 2.083059 18 C 2.820933 4.407202 3.945697 3.382099 3.011451 19 H 2.835037 3.736563 4.293824 3.469207 2.258357 20 H 3.868965 5.411821 4.964422 4.293319 3.879696 21 C 3.192211 4.427916 3.357000 3.999027 3.026486 22 H 4.280286 5.418602 4.291623 5.027650 3.870953 23 H 3.340404 3.742699 3.414534 4.313700 2.271762 16 17 18 19 20 16 O 0.000000 17 O 2.332659 0.000000 18 C 3.484783 2.924221 0.000000 19 H 3.331944 2.389631 1.107299 0.000000 20 H 4.558431 3.923820 1.112575 1.769508 0.000000 21 C 2.947559 3.504572 1.540622 2.192360 2.177672 22 H 3.950995 4.565038 2.177689 2.886332 2.275479 23 H 2.384442 3.337015 2.192400 2.323937 2.915759 21 22 23 21 C 0.000000 22 H 1.112152 0.000000 23 H 1.107998 1.769478 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8806940 1.0815491 1.0097223 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3710676376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000076 -0.000011 0.000187 Rot= 1.000000 -0.000004 -0.000023 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142232208933E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.86D-04 Max=8.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=2.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.48D-05 Max=3.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.15D-06 Max=6.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.31D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.46D-07 Max=3.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=5.65D-08 Max=7.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.60D-09 Max=9.11D-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 0.000010058 -0.003330937 0.000874191 2 6 -0.000101728 0.003179765 0.001294143 3 6 -0.020672064 0.006951192 0.011687949 4 6 -0.017542955 -0.005890290 0.009069663 5 1 0.000714080 0.000245177 -0.000739324 6 1 0.000740196 -0.000278066 -0.000837888 7 1 -0.000895511 0.000347874 0.000643349 8 1 -0.000994078 -0.000398641 0.000661079 9 6 0.001998071 -0.000322169 0.001031262 10 6 0.015743963 0.003171371 -0.012830287 11 6 0.018605064 -0.002953618 -0.015303301 12 1 0.000157403 -0.000022981 0.000070108 13 1 -0.000803820 -0.000280722 0.001050104 14 1 -0.000987594 0.000297962 0.001178225 15 1 0.000124094 0.000030566 0.000071230 16 8 0.001981992 -0.000921522 0.001883018 17 8 0.001738596 0.000279714 0.001040783 18 6 -0.000776417 0.000074639 -0.000058426 19 1 0.000172304 0.000048242 -0.000829420 20 1 0.000626227 -0.000269462 0.000795826 21 6 -0.000535821 -0.000078164 -0.000579964 22 1 0.000569485 0.000107498 0.000599286 23 1 0.000128455 0.000012571 -0.000771607 ------------------------------------------------------------------- Cartesian Forces: Max 0.020672064 RMS 0.005521980 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 = 0.000008159 at pt 34 Maximum DWI gradient std dev = 0.008185618 at pt 47 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 = 0.25726 NET REACTION COORDINATE UP TO THIS POINT = 1.02524 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.065062 -0.653997 -0.704056 2 6 0 -2.012112 0.787305 -0.647529 3 6 0 -1.134640 1.375291 0.207533 4 6 0 -1.244187 -1.374078 0.102001 5 1 0 -2.647659 -1.116189 -1.495349 6 1 0 -2.558095 1.353416 -1.395434 7 1 0 -0.893173 2.436369 0.148407 8 1 0 -1.069383 -2.437288 -0.055400 9 6 0 2.346369 -0.051123 0.386735 10 6 0 0.670491 -0.630166 -1.064688 11 6 0 0.686265 0.726466 -0.989119 12 1 0 3.390716 -0.047591 0.047902 13 1 0 0.256603 -1.353692 -1.735552 14 1 0 0.336219 1.523107 -1.614397 15 1 0 2.191514 -0.110310 1.471365 16 8 0 1.668112 -1.176183 -0.240452 17 8 0 1.700599 1.153314 -0.110219 18 6 0 -0.710763 0.700518 1.483445 19 1 0 0.287963 1.054585 1.804915 20 1 0 -1.420033 1.048680 2.267329 21 6 0 -0.747605 -0.838341 1.415771 22 1 0 -1.441026 -1.222074 2.196524 23 1 0 0.245124 -1.264653 1.661495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443382 0.000000 3 C 2.411367 1.358976 0.000000 4 C 1.357232 2.413106 2.753574 0.000000 5 H 1.085903 2.178534 3.375872 2.141908 0.000000 6 H 2.179631 1.085330 2.143876 3.377556 2.473247 7 H 3.413265 2.145914 1.089811 3.826862 4.289618 8 H 2.142955 3.411357 3.822192 1.088920 2.511914 9 C 4.584103 4.557304 3.766190 3.837105 5.442143 10 C 2.759325 3.062614 2.983103 2.362321 3.381096 11 C 3.091397 2.720593 2.273465 3.054418 3.842746 12 H 5.540639 5.511010 4.746464 4.821288 6.323409 13 H 2.635087 3.303745 3.627462 2.372632 2.923841 14 H 3.366698 2.644031 2.346211 3.719864 3.985422 15 H 4.811080 4.792275 3.855851 3.908492 5.764615 16 O 3.797920 4.191068 3.816560 2.939034 4.494914 17 O 4.218912 3.769203 2.861612 3.886452 5.096723 18 C 2.907576 2.498417 1.504308 2.548898 3.990640 19 H 3.840692 3.372872 2.162933 3.338534 4.921573 20 H 3.484867 2.985845 2.104966 3.254124 4.511260 21 C 2.502667 2.915289 2.551431 1.503197 3.487410 22 H 3.020844 3.528793 3.285767 2.109237 3.885499 23 H 3.362394 3.825864 3.314673 2.159177 4.284379 6 7 8 9 10 6 H 0.000000 7 H 2.515591 0.000000 8 H 4.287352 4.881098 0.000000 9 C 5.403945 4.091338 4.190063 0.000000 10 C 3.803651 3.649696 2.703981 2.291394 0.000000 11 C 3.329269 2.590822 3.736772 2.292065 1.358826 12 H 6.279681 4.952965 5.061008 1.097944 2.996144 13 H 3.920031 4.385869 2.399026 3.250832 1.069977 14 H 2.907541 2.335151 4.482289 3.243984 2.247332 15 H 5.737580 4.213204 4.287107 1.097226 3.002554 16 O 5.059020 4.445439 3.019686 1.455733 1.404546 17 O 4.452898 2.905301 4.535220 1.454183 2.270008 18 C 3.482363 2.197448 3.513187 3.333735 3.189289 19 H 4.293202 2.459355 4.182862 2.733287 3.349528 20 H 3.847581 2.587101 4.203570 4.351090 4.276816 21 C 3.998067 3.514417 2.196478 3.354295 2.864788 22 H 4.558854 4.228372 2.585735 4.357846 3.929932 23 H 4.904807 4.157249 2.459823 2.740966 2.831181 11 12 13 14 15 11 C 0.000000 12 H 2.998105 0.000000 13 H 2.251406 3.835267 0.000000 14 H 1.071514 3.815794 2.880450 0.000000 15 H 3.003323 1.862328 3.946416 3.953745 0.000000 16 O 2.268171 2.079479 2.063781 3.308751 2.083351 17 O 1.408381 2.079344 3.318420 2.064178 2.083063 18 C 2.840058 4.409374 3.939228 3.371861 3.013437 19 H 2.841290 3.732153 4.282019 3.451599 2.256489 20 H 3.891628 5.410266 4.960398 4.286875 3.875576 21 C 3.207506 4.429678 3.347365 3.991620 3.028455 22 H 4.297731 5.416799 4.284914 5.021726 3.867456 23 H 3.344385 3.738940 3.398233 4.302484 2.270923 16 17 18 19 20 16 O 0.000000 17 O 2.333361 0.000000 18 C 3.486097 2.925655 0.000000 19 H 3.326359 2.381811 1.107321 0.000000 20 H 4.558028 3.924542 1.112994 1.769495 0.000000 21 C 2.948372 3.505572 1.540787 2.192488 2.176731 22 H 3.950657 4.564355 2.176724 2.885470 2.271954 23 H 2.376999 3.332257 2.192560 2.324063 2.913982 21 22 23 21 C 0.000000 22 H 1.112501 0.000000 23 H 1.107986 1.769511 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8738932 1.0765406 1.0056016 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0143530144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000061 -0.000013 0.000190 Rot= 1.000000 -0.000006 -0.000030 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177693394911E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.62D-04 Max=7.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.25D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.43D-06 Max=7.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.16D-06 Max=1.13D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=1.93D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=4.05D-08 Max=5.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.21D-09 Max=6.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339032 -0.002656350 0.000627394 2 6 -0.000548934 0.002505032 0.000988899 3 6 -0.020580539 0.006931812 0.011948890 4 6 -0.017586074 -0.005906621 0.009377152 5 1 0.000656052 0.000224114 -0.000690394 6 1 0.000685250 -0.000261095 -0.000785974 7 1 -0.001220975 0.000436390 0.000823531 8 1 -0.001282047 -0.000466732 0.000812288 9 6 0.002222390 -0.000320857 0.001103892 10 6 0.016003343 0.002380640 -0.013250629 11 6 0.018654921 -0.002053926 -0.015599291 12 1 0.000182851 -0.000028879 0.000086060 13 1 -0.000529227 -0.000231899 0.000786296 14 1 -0.000707729 0.000245673 0.000922361 15 1 0.000143093 0.000031314 0.000078055 16 8 0.002447758 -0.000912972 0.001911723 17 8 0.002312622 0.000199739 0.000995459 18 6 -0.001266445 0.000130104 0.000327008 19 1 0.000183643 0.000031662 -0.000940856 20 1 0.000731663 -0.000285245 0.000927870 21 6 -0.000973637 -0.000129852 -0.000284605 22 1 0.000671966 0.000098353 0.000714480 23 1 0.000139089 0.000039596 -0.000879608 ------------------------------------------------------------------- Cartesian Forces: Max 0.020580539 RMS 0.005561244 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= -0.0023178349 Current lowest Hessian eigenvalue = 0.0000062037 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004909 at pt 34 Maximum DWI gradient std dev = 0.005869160 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25728 NET REACTION COORDINATE UP TO THIS POINT = 1.28252 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.065401 -0.656036 -0.703579 2 6 0 -2.012642 0.789210 -0.646756 3 6 0 -1.151545 1.380884 0.217336 4 6 0 -1.258685 -1.378839 0.109730 5 1 0 -2.641655 -1.114190 -1.501968 6 1 0 -2.551834 1.351089 -1.402995 7 1 0 -0.906571 2.440910 0.157220 8 1 0 -1.083209 -2.442060 -0.046811 9 6 0 2.348274 -0.051384 0.387657 10 6 0 0.683739 -0.628253 -1.075623 11 6 0 0.701587 0.724836 -1.001924 12 1 0 3.392636 -0.047903 0.048832 13 1 0 0.252321 -1.356389 -1.729631 14 1 0 0.330171 1.526223 -1.607268 15 1 0 2.192980 -0.110002 1.472161 16 8 0 1.669755 -1.176736 -0.239282 17 8 0 1.702197 1.153410 -0.109638 18 6 0 -0.711982 0.700629 1.483857 19 1 0 0.289973 1.054828 1.795341 20 1 0 -1.412615 1.045991 2.277102 21 6 0 -0.748566 -0.838452 1.415654 22 1 0 -1.434141 -1.221291 2.204096 23 1 0 0.246661 -1.264150 1.652499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447325 0.000000 3 C 2.415008 1.355811 0.000000 4 C 1.354514 2.416849 2.763898 0.000000 5 H 1.086001 2.179444 3.376660 2.140144 0.000000 6 H 2.180448 1.085511 2.141768 3.378325 2.468900 7 H 3.416861 2.144267 1.089624 3.836238 4.289774 8 H 2.141478 3.415390 3.832668 1.088915 2.511867 9 C 4.586603 4.560065 3.785384 3.853509 5.440554 10 C 2.774340 3.076297 3.012746 2.396133 3.387647 11 C 3.106773 2.738125 2.313243 3.082838 3.848289 12 H 5.543114 5.513767 4.766487 4.838376 6.320966 13 H 2.629660 3.302465 3.640630 2.380524 2.913003 14 H 3.364175 2.637147 2.354948 3.729870 3.976760 15 H 4.813087 4.794335 3.870810 3.921754 5.764333 16 O 3.799749 4.194166 3.835316 2.956082 4.492944 17 O 4.221570 3.771096 2.881405 3.902208 5.094079 18 C 2.908120 2.497814 1.503342 2.551724 3.991535 19 H 3.836593 3.366961 2.162033 3.341012 4.916435 20 H 3.493922 2.995816 2.103081 3.255917 4.523085 21 C 2.501696 2.915597 2.554175 1.502557 3.488888 22 H 3.028626 3.536118 3.286090 2.107599 3.899291 23 H 3.356566 3.821951 3.318264 2.158554 4.279663 6 7 8 9 10 6 H 0.000000 7 H 2.515724 0.000000 8 H 4.287666 4.890422 0.000000 9 C 5.402261 4.105928 4.204660 0.000000 10 C 3.807086 3.669980 2.733213 2.290118 0.000000 11 C 3.337334 2.621965 3.758586 2.290203 1.355212 12 H 6.277077 4.968815 5.076841 1.097955 2.989870 13 H 3.911575 4.395761 2.407116 3.252532 1.069593 14 H 2.894538 2.340855 4.492208 3.246738 2.247092 15 H 5.737122 4.224150 4.298742 1.097133 3.006259 16 O 5.056277 4.458927 3.035935 1.455973 1.404467 17 O 4.450688 2.921393 4.548608 1.454733 2.268194 18 C 3.484547 2.196909 3.515288 3.336517 3.203888 19 H 4.288705 2.456905 4.184182 2.727982 3.351157 20 H 3.864456 2.587621 4.204233 4.349542 4.294014 21 C 3.998831 3.516082 2.195985 3.356586 2.881343 22 H 4.569188 4.228445 2.584572 4.356007 3.948882 23 H 4.899703 4.158518 2.458390 2.736312 2.835145 11 12 13 14 15 11 C 0.000000 12 H 2.990478 0.000000 13 H 2.250087 3.838833 0.000000 14 H 1.070799 3.820894 2.886258 0.000000 15 H 3.007043 1.862497 3.946024 3.953501 0.000000 16 O 2.266042 2.079805 2.064590 3.312379 2.083440 17 O 1.407505 2.079868 3.320483 2.065027 2.083067 18 C 2.859698 4.412197 3.935442 3.364927 3.015968 19 H 2.846580 3.727308 4.270927 3.435342 2.254487 20 H 3.914717 5.408532 4.959572 4.284420 3.870990 21 C 3.223584 4.432010 3.341085 3.986654 3.030928 22 H 4.315937 5.414774 4.282127 5.018777 3.863509 23 H 3.347982 3.734723 3.383392 4.291763 2.269964 16 17 18 19 20 16 O 0.000000 17 O 2.333975 0.000000 18 C 3.488034 2.927882 0.000000 19 H 3.320146 2.373403 1.107426 0.000000 20 H 4.557818 3.925572 1.113283 1.769456 0.000000 21 C 2.949835 3.507173 1.541025 2.192540 2.175817 22 H 3.950475 4.563900 2.175784 2.884505 2.268559 23 H 2.368897 3.326906 2.192668 2.323776 2.912056 21 22 23 21 C 0.000000 22 H 1.112754 0.000000 23 H 1.108057 1.769518 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8667517 1.0711647 1.0012674 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.6230744359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000049 -0.000014 0.000189 Rot= 1.000000 -0.000007 -0.000037 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212752834769E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.44D-04 Max=6.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.07D-05 Max=3.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.82D-06 Max=7.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.06D-06 Max=9.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.65D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.99D-08 Max=3.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.80D-09 Max=5.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000572602 -0.002039004 0.000415072 2 6 -0.000848154 0.001889854 0.000737778 3 6 -0.019784740 0.006498245 0.011643363 4 6 -0.017034398 -0.005558294 0.009243943 5 1 0.000573710 0.000194952 -0.000611902 6 1 0.000602161 -0.000233245 -0.000696872 7 1 -0.001487075 0.000492017 0.000962939 8 1 -0.001507571 -0.000500482 0.000924982 9 6 0.002359150 -0.000303646 0.001120459 10 6 0.015661940 0.001736339 -0.013056095 11 6 0.017966253 -0.001329892 -0.015170449 12 1 0.000201693 -0.000034116 0.000101909 13 1 -0.000247933 -0.000175973 0.000509493 14 1 -0.000409524 0.000186287 0.000639147 15 1 0.000152621 0.000030714 0.000080106 16 8 0.002782983 -0.000823167 0.001797232 17 8 0.002775320 0.000081101 0.000830903 18 6 -0.001687515 0.000166495 0.000686589 19 1 0.000179144 0.000013214 -0.001007910 20 1 0.000800230 -0.000274734 0.000998816 21 6 -0.001354281 -0.000157780 0.000016945 22 1 0.000740580 0.000073891 0.000780323 23 1 0.000138008 0.000067224 -0.000946770 ------------------------------------------------------------------- Cartesian Forces: Max 0.019784740 RMS 0.005390780 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 = 0.000002962 at pt 34 Maximum DWI gradient std dev = 0.004371308 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 = 0.25729 NET REACTION COORDINATE UP TO THIS POINT = 1.53981 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.065931 -0.657641 -0.703267 2 6 0 -2.013419 0.790679 -0.646165 3 6 0 -1.168240 1.386228 0.227133 4 6 0 -1.273119 -1.383405 0.117550 5 1 0 -2.636295 -1.112410 -1.507961 6 1 0 -2.546226 1.348962 -1.409826 7 1 0 -0.922896 2.446040 0.167612 8 1 0 -1.099566 -2.447238 -0.036905 9 6 0 2.350346 -0.051637 0.388615 10 6 0 0.697053 -0.626802 -1.086666 11 6 0 0.716729 0.723739 -1.014679 12 1 0 3.394794 -0.048277 0.049961 13 1 0 0.250727 -1.358445 -1.726054 14 1 0 0.326942 1.528625 -1.602517 15 1 0 2.194555 -0.109691 1.472987 16 8 0 1.671646 -1.177234 -0.238175 17 8 0 1.704123 1.153427 -0.109170 18 6 0 -0.713580 0.700765 1.484567 19 1 0 0.291984 1.054914 1.784896 20 1 0 -1.404406 1.043410 2.287764 21 6 0 -0.749866 -0.838579 1.415780 22 1 0 -1.426467 -1.220786 2.212460 23 1 0 0.248227 -1.263372 1.642633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450396 0.000000 3 C 2.418449 1.353387 0.000000 4 C 1.352415 2.420320 2.773784 0.000000 5 H 1.086122 2.180002 3.377710 2.138685 0.000000 6 H 2.180909 1.085698 2.140063 3.379277 2.464973 7 H 3.420204 2.142824 1.089467 3.845753 4.290203 8 H 2.140224 3.419127 3.843162 1.088907 2.511435 9 C 4.589439 4.563191 3.804468 3.869958 5.439561 10 C 2.789628 3.090300 3.042643 2.429848 3.394777 11 C 3.122240 2.755720 2.352466 3.111510 3.854548 12 H 5.546007 5.516993 4.786488 4.855568 6.319298 13 H 2.627570 3.303218 3.655357 2.391987 2.905683 14 H 3.363666 2.633716 2.367164 3.741489 3.970488 15 H 4.815400 4.796720 3.885655 3.935012 5.764426 16 O 3.802074 4.197480 3.853933 2.973329 4.491649 17 O 4.224480 3.773602 2.901338 3.918021 5.092137 18 C 2.908735 2.497536 1.502570 2.554522 3.992450 19 H 3.831914 3.360768 2.160705 3.342901 4.910704 20 H 3.503921 3.007110 2.102261 3.258297 4.535707 21 C 2.501025 2.915933 2.556890 1.502008 3.490251 22 H 3.037682 3.544325 3.287054 2.106801 3.913688 23 H 3.350445 3.817429 3.321204 2.157494 4.274283 6 7 8 9 10 6 H 0.000000 7 H 2.515371 0.000000 8 H 4.288225 4.900736 0.000000 9 C 5.401156 4.123269 4.221595 0.000000 10 C 3.811422 3.693210 2.764747 2.289245 0.000000 11 C 3.345732 2.655654 3.782865 2.288918 1.352601 12 H 6.275267 4.987775 5.095275 1.097984 2.984027 13 H 3.905509 4.408794 2.421153 3.253916 1.069264 14 H 2.885222 2.353104 4.504836 3.248999 2.246986 15 H 5.737010 4.237247 4.312207 1.097043 3.010272 16 O 5.054194 4.474866 3.055001 1.456183 1.404544 17 O 4.449203 2.940864 4.564064 1.455189 2.266915 18 C 3.486583 2.196399 3.517639 3.339890 3.219248 19 H 4.283474 2.454948 4.185742 2.722299 3.352330 20 H 3.881918 2.587329 4.204955 4.347880 4.311904 21 C 3.999537 3.518037 2.195533 3.359414 2.898389 22 H 4.580221 4.228546 2.582768 4.354037 3.968172 23 H 4.893951 4.160162 2.457424 2.731258 2.838263 11 12 13 14 15 11 C 0.000000 12 H 2.983538 0.000000 13 H 2.249157 3.841345 0.000000 14 H 1.070200 3.824790 2.890717 0.000000 15 H 3.011155 1.862618 3.946101 3.953578 0.000000 16 O 2.264625 2.080098 2.065340 3.315317 2.083544 17 O 1.406956 2.080332 3.322074 2.065789 2.083077 18 C 2.879678 4.415642 3.934250 3.361269 3.018978 19 H 2.850912 3.722157 4.260607 3.420554 2.252414 20 H 3.937961 5.406650 4.961765 4.285707 3.866010 21 C 3.240196 4.434890 3.338048 3.984129 3.033837 22 H 4.334616 5.412554 4.282969 5.018740 3.859165 23 H 3.351031 3.730140 3.370029 4.281640 2.268910 16 17 18 19 20 16 O 0.000000 17 O 2.334455 0.000000 18 C 3.490562 2.930903 0.000000 19 H 3.313422 2.364599 1.107601 0.000000 20 H 4.557820 3.926876 1.113450 1.769392 0.000000 21 C 2.951944 3.509363 1.541307 2.192491 2.175009 22 H 3.950419 4.563710 2.174947 2.883522 2.265556 23 H 2.360293 3.321049 2.192690 2.323059 2.910091 21 22 23 21 C 0.000000 22 H 1.112911 0.000000 23 H 1.108197 1.769496 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8594510 1.0654823 0.9967727 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.2058266938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000041 -0.000014 0.000185 Rot= 1.000000 -0.000008 -0.000042 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246470123664E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.31D-04 Max=5.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.86D-05 Max=1.47D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.31D-06 Max=6.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.74D-07 Max=8.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.41D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.75D-08 Max=2.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.39D-09 Max=4.64D-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 -0.000710589 -0.001537485 0.000243228 2 6 -0.001021248 0.001391971 0.000547398 3 6 -0.018632054 0.005832310 0.011019429 4 6 -0.016173521 -0.005004946 0.008856592 5 1 0.000483230 0.000163447 -0.000523838 6 1 0.000507892 -0.000200161 -0.000593464 7 1 -0.001680577 0.000514903 0.001058799 8 1 -0.001663873 -0.000503969 0.000999618 9 6 0.002428390 -0.000278405 0.001096009 10 6 0.014988467 0.001264841 -0.012476878 11 6 0.016893472 -0.000812628 -0.014296729 12 1 0.000214944 -0.000038210 0.000117221 13 1 0.000000732 -0.000124764 0.000258195 14 1 -0.000139439 0.000133531 0.000373565 15 1 0.000152839 0.000029406 0.000078273 16 8 0.003006929 -0.000683613 0.001580454 17 8 0.003126966 -0.000049101 0.000581782 18 6 -0.002019004 0.000182342 0.000984001 19 1 0.000161285 -0.000003748 -0.001035275 20 1 0.000832826 -0.000246223 0.001016136 21 6 -0.001660626 -0.000162828 0.000290467 22 1 0.000776451 0.000041439 0.000802754 23 1 0.000126506 0.000091892 -0.000977740 ------------------------------------------------------------------- Cartesian Forces: Max 0.018632054 RMS 0.005105239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001783 at pt 34 Maximum DWI gradient std dev = 0.003384015 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 = 0.25731 NET REACTION COORDINATE UP TO THIS POINT = 1.79712 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066600 -0.658911 -0.703092 2 6 0 -2.014374 0.791811 -0.645709 3 6 0 -1.184747 1.391226 0.236860 4 6 0 -1.287510 -1.387689 0.125413 5 1 0 -2.631591 -1.110851 -1.513325 6 1 0 -2.541309 1.347061 -1.415891 7 1 0 -0.941880 2.451594 0.179435 8 1 0 -1.118210 -2.452666 -0.025800 9 6 0 2.352580 -0.051880 0.389593 10 6 0 0.710423 -0.625674 -1.097721 11 6 0 0.731664 0.723020 -1.027260 12 1 0 3.397195 -0.048710 0.051319 13 1 0 0.251585 -1.359954 -1.724651 14 1 0 0.326315 1.530430 -1.600017 15 1 0 2.196180 -0.109379 1.473821 16 8 0 1.673771 -1.177657 -0.237176 17 8 0 1.706371 1.153358 -0.108864 18 6 0 -0.715537 0.700913 1.485556 19 1 0 0.293902 1.054854 1.773732 20 1 0 -1.395569 1.041055 2.299043 21 6 0 -0.751491 -0.838709 1.416142 22 1 0 -1.418141 -1.220627 2.221401 23 1 0 0.249748 -1.262323 1.632026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452795 0.000000 3 C 2.421619 1.351484 0.000000 4 C 1.350748 2.423465 2.783048 0.000000 5 H 1.086252 2.180329 3.378890 2.137441 0.000000 6 H 2.181136 1.085884 2.138644 3.380309 2.461498 7 H 3.423315 2.141491 1.089340 3.855188 4.290870 8 H 2.139095 3.422576 3.853430 1.088900 2.510681 9 C 4.592559 4.566613 3.823423 3.886442 5.439161 10 C 2.805119 3.104529 3.072567 2.463425 3.402525 11 C 3.137690 2.773273 2.391052 3.140194 3.861454 12 H 5.549282 5.520634 4.806457 4.872865 6.318426 13 H 2.628502 3.305870 3.671453 2.406724 2.901623 14 H 3.365075 2.633456 2.382605 3.754592 3.966495 15 H 4.817907 4.799304 3.900327 3.948212 5.764838 16 O 3.804806 4.200966 3.872337 2.990781 4.491008 17 O 4.227615 3.776621 2.921415 3.933845 5.090880 18 C 2.909410 2.497505 1.501975 2.557225 3.993374 19 H 3.826698 3.354255 2.159056 3.344225 4.904440 20 H 3.514681 3.019372 2.102300 3.261157 4.548912 21 C 2.500598 2.916281 2.559497 1.501558 3.491506 22 H 3.047734 3.553269 3.288564 2.106690 3.928447 23 H 3.344002 3.812321 3.323490 2.156098 4.268289 6 7 8 9 10 6 H 0.000000 7 H 2.514603 0.000000 8 H 4.288996 4.911718 0.000000 9 C 5.400645 4.143069 4.240602 0.000000 10 C 3.816632 3.718980 2.798359 2.288673 0.000000 11 C 3.354522 2.691622 3.809192 2.288080 1.350701 12 H 6.274290 5.009541 5.116036 1.098025 2.978577 13 H 3.901733 4.424680 2.440584 3.255037 1.068990 14 H 2.879375 2.371352 4.519941 3.250847 2.246915 15 H 5.737199 4.252227 4.327244 1.096958 3.014442 16 O 5.052769 4.492957 3.076602 1.456364 1.404728 17 O 4.448441 2.963404 4.581328 1.455557 2.265989 18 C 3.488458 2.195921 3.520142 3.343826 3.235199 19 H 4.277558 2.453533 4.187491 2.716405 3.353045 20 H 3.899627 2.586154 4.205700 4.346162 4.330265 21 C 4.000180 3.520196 2.195117 3.362760 2.915833 22 H 4.591778 4.228671 2.580270 4.351991 3.987647 23 H 4.887605 4.162112 2.456951 2.725934 2.840609 11 12 13 14 15 11 C 0.000000 12 H 2.977239 0.000000 13 H 2.248469 3.842953 0.000000 14 H 1.069705 3.827648 2.894034 0.000000 15 H 3.015477 1.862694 3.946594 3.953966 0.000000 16 O 2.263708 2.080371 2.066016 3.317636 2.083661 17 O 1.406661 2.080748 3.323237 2.066464 2.083101 18 C 2.899849 4.419675 3.935470 3.360701 3.022384 19 H 2.854349 3.716851 4.251091 3.407258 2.250343 20 H 3.961131 5.404667 4.966696 4.290343 3.860718 21 C 3.257140 4.438292 3.338029 3.983930 3.037106 22 H 4.353531 5.410185 4.287042 5.021422 3.854486 23 H 3.353451 3.725307 3.358097 4.272170 2.267798 16 17 18 19 20 16 O 0.000000 17 O 2.334772 0.000000 18 C 3.493654 2.934709 0.000000 19 H 3.306342 2.355619 1.107830 0.000000 20 H 4.558063 3.928442 1.113509 1.769309 0.000000 21 C 2.954698 3.512131 1.541605 2.192327 2.174365 22 H 3.950489 4.563827 2.174267 2.882588 2.263127 23 H 2.351367 3.314810 2.192607 2.321927 2.908183 21 22 23 21 C 0.000000 22 H 1.112981 0.000000 23 H 1.108393 1.769450 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8521346 1.0595430 0.9921551 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7696868945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000039 -0.000013 0.000180 Rot= 1.000000 -0.000008 -0.000046 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.278341785080E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.87D-06 Max=5.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.07D-07 Max=7.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.50D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.73D-08 Max=2.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.46D-09 Max=3.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000783407 -0.001150954 0.000105620 2 6 -0.001106524 0.001010600 0.000405000 3 6 -0.017318984 0.005067022 0.010241541 4 6 -0.015162235 -0.004361937 0.008337706 5 1 0.000394926 0.000132946 -0.000438222 6 1 0.000413621 -0.000165788 -0.000490360 7 1 -0.001800843 0.000508814 0.001113490 8 1 -0.001753343 -0.000483101 0.001039575 9 6 0.002445926 -0.000250544 0.001042450 10 6 0.014135668 0.000932577 -0.011672462 11 6 0.015645662 -0.000466851 -0.013175304 12 1 0.000223543 -0.000040987 0.000131574 13 1 0.000201033 -0.000083094 0.000050262 14 1 0.000082119 0.000092144 0.000149071 15 1 0.000144878 0.000027826 0.000073427 16 8 0.003148330 -0.000524150 0.001298916 17 8 0.003384854 -0.000168137 0.000283878 18 6 -0.002259930 0.000180670 0.001207295 19 1 0.000133341 -0.000017265 -0.001028943 20 1 0.000833391 -0.000208795 0.000991744 21 6 -0.001891863 -0.000150438 0.000520418 22 1 0.000783299 0.000008113 0.000791321 23 1 0.000106539 0.000111329 -0.000977997 ------------------------------------------------------------------- Cartesian Forces: Max 0.017318984 RMS 0.004762494 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 = 0.000001052 at pt 34 Maximum DWI gradient std dev = 0.002755261 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 2.05444 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.067376 -0.659922 -0.703035 2 6 0 -2.015465 0.792681 -0.645356 3 6 0 -1.201086 1.395819 0.246487 4 6 0 -1.301879 -1.391637 0.133298 5 1 0 -2.627528 -1.109510 -1.518097 6 1 0 -2.537092 1.345400 -1.421199 7 1 0 -0.963205 2.457396 0.192518 8 1 0 -1.138855 -2.458191 -0.013628 9 6 0 2.354970 -0.052113 0.390580 10 6 0 0.723841 -0.624776 -1.108713 11 6 0 0.746385 0.722564 -1.039575 12 1 0 3.399841 -0.049199 0.052933 13 1 0 0.254621 -1.361014 -1.725192 14 1 0 0.328008 1.531759 -1.599548 15 1 0 2.197787 -0.109063 1.474642 16 8 0 1.676128 -1.177993 -0.236328 17 8 0 1.708940 1.153206 -0.108765 18 6 0 -0.717830 0.701061 1.486794 19 1 0 0.295630 1.054673 1.762019 20 1 0 -1.386282 1.038992 2.310692 21 6 0 -0.753426 -0.838827 1.416729 22 1 0 -1.409314 -1.220835 2.230729 23 1 0 0.251145 -1.261028 1.620817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454675 0.000000 3 C 2.424484 1.349952 0.000000 4 C 1.349387 2.426263 2.791574 0.000000 5 H 1.086381 2.180511 3.380113 2.136362 0.000000 6 H 2.181217 1.086060 2.137435 3.381358 2.458486 7 H 3.426205 2.140224 1.089241 3.864358 4.291735 8 H 2.138038 3.425740 3.863279 1.088899 2.509684 9 C 4.595929 4.570289 3.842240 3.902956 5.439339 10 C 2.820762 3.118923 3.102373 2.496839 3.410899 11 C 3.153059 2.790724 2.428965 3.168733 3.868949 12 H 5.552921 5.524664 4.826393 4.890273 6.318352 13 H 2.632110 3.310248 3.688730 2.424379 2.900504 14 H 3.368244 2.636017 2.400927 3.769023 3.964609 15 H 4.820512 4.801981 3.914764 3.961296 5.765504 16 O 3.807891 4.204607 3.890499 3.008454 4.490999 17 O 4.230975 3.780092 2.941652 3.949665 5.090290 18 C 2.910138 2.497662 1.501528 2.559776 3.994306 19 H 3.821011 3.347425 2.157169 3.345027 4.897724 20 H 3.526010 3.032286 2.102990 3.264372 4.562496 21 C 2.500374 2.916634 2.561934 1.501198 3.492667 22 H 3.058536 3.562798 3.290510 2.107116 3.943366 23 H 3.337238 3.806676 3.325146 2.154451 4.261748 6 7 8 9 10 6 H 0.000000 7 H 2.513511 0.000000 8 H 4.289945 4.923042 0.000000 9 C 5.400727 4.164991 4.261385 0.000000 10 C 3.822686 3.746881 2.833770 2.288319 0.000000 11 C 3.363746 2.729541 3.837174 2.287577 1.349302 12 H 6.274165 5.033754 5.138816 1.098076 2.973498 13 H 3.900096 4.443081 2.464757 3.255945 1.068765 14 H 2.876688 2.394898 4.537238 3.252358 2.246831 15 H 5.737633 4.268773 4.343561 1.096878 3.018642 16 O 5.051995 4.512876 3.100424 1.456518 1.404975 17 O 4.448394 2.988652 4.600127 1.455848 2.265290 18 C 3.490173 2.195466 3.522698 3.348292 3.251602 19 H 4.271032 2.452679 4.189377 2.710480 3.353359 20 H 3.917302 2.584091 4.206420 4.344456 4.348916 21 C 4.000768 3.522468 2.194724 3.366605 2.933597 22 H 4.603697 4.228794 2.577079 4.349931 4.007182 23 H 4.880737 4.164296 2.456971 2.720485 2.842287 11 12 13 14 15 11 C 0.000000 12 H 2.971535 0.000000 13 H 2.247933 3.843826 0.000000 14 H 1.069302 3.829658 2.896430 0.000000 15 H 3.019844 1.862733 3.947431 3.954619 0.000000 16 O 2.263127 2.080633 2.066614 3.319421 2.083785 17 O 1.406545 2.081123 3.324031 2.067053 2.083140 18 C 2.920091 4.424259 3.938867 3.362937 3.026099 19 H 2.856992 3.711554 4.242390 3.395407 2.248348 20 H 3.984053 5.402648 4.974027 4.297858 3.855199 21 C 3.274264 4.442193 3.340734 3.985863 3.040653 22 H 4.372497 5.407726 4.293908 5.026538 3.849530 23 H 3.355233 3.720360 3.347505 4.263370 2.266673 16 17 18 19 20 16 O 0.000000 17 O 2.334917 0.000000 18 C 3.497290 2.939295 0.000000 19 H 3.299086 2.346697 1.108103 0.000000 20 H 4.558584 3.930294 1.113477 1.769213 0.000000 21 C 2.958102 3.515476 1.541892 2.192051 2.173908 22 H 3.950717 4.564297 2.173770 2.881746 2.261358 23 H 2.342320 3.308345 2.192411 2.320429 2.906404 21 22 23 21 C 0.000000 22 H 1.112976 0.000000 23 H 1.108634 1.769387 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8449099 1.0533851 0.9874378 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3201076603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000043 -0.000011 0.000175 Rot= 1.000000 -0.000009 -0.000049 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308119727102E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.25D-04 Max=5.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.22D-05 Max=1.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.51D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.51D-07 Max=7.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.45D-07 Max=1.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.65D-08 Max=2.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.27D-09 Max=3.89D-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 -0.000816341 -0.000860540 -0.000002951 2 6 -0.001137482 0.000727077 0.000298200 3 6 -0.015959241 0.004290774 0.009409424 4 6 -0.014091911 -0.003705091 0.007761448 5 1 0.000315024 0.000105271 -0.000361475 6 1 0.000326437 -0.000132900 -0.000396018 7 1 -0.001854514 0.000479523 0.001131821 8 1 -0.001783626 -0.000444269 0.001049428 9 6 0.002424222 -0.000223331 0.000969108 10 6 0.013191677 0.000698977 -0.010750860 11 6 0.014343500 -0.000246389 -0.011942861 12 1 0.000228308 -0.000042512 0.000144695 13 1 0.000350750 -0.000051869 -0.000109559 14 1 0.000250371 0.000062224 -0.000025905 15 1 0.000130431 0.000026216 0.000066378 16 8 0.003234824 -0.000368394 0.000983548 17 8 0.003570473 -0.000260887 -0.000031607 18 6 -0.002420048 0.000166546 0.001359141 19 1 0.000098782 -0.000026532 -0.000995563 20 1 0.000807528 -0.000169951 0.000938239 21 6 -0.002055607 -0.000127512 0.000702763 22 1 0.000766069 -0.000020877 0.000755938 23 1 0.000080374 0.000124447 -0.000953332 ------------------------------------------------------------------- Cartesian Forces: Max 0.015959241 RMS 0.004398050 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 = 0.000000589 at pt 34 Maximum DWI gradient std dev = 0.002406086 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25733 NET REACTION COORDINATE UP TO THIS POINT = 2.31177 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068244 -0.660734 -0.703084 2 6 0 -2.016668 0.793350 -0.645084 3 6 0 -1.217282 1.399974 0.256003 4 6 0 -1.316244 -1.395219 0.141195 5 1 0 -2.624064 -1.108378 -1.522333 6 1 0 -2.533553 1.343986 -1.425794 7 1 0 -0.986525 2.463275 0.206680 8 1 0 -1.161197 -2.463670 -0.000530 9 6 0 2.357512 -0.052337 0.391561 10 6 0 0.737295 -0.624044 -1.119583 11 6 0 0.760894 0.722289 -1.051555 12 1 0 3.402738 -0.049740 0.054833 13 1 0 0.259551 -1.361721 -1.727419 14 1 0 0.331712 1.532725 -1.600835 15 1 0 2.199310 -0.108743 1.475429 16 8 0 1.678729 -1.178239 -0.235669 17 8 0 1.711839 1.152980 -0.108907 18 6 0 -0.720442 0.701200 1.488257 19 1 0 0.297075 1.054402 1.749929 20 1 0 -1.376730 1.037240 2.322505 21 6 0 -0.755660 -0.838925 1.417529 22 1 0 -1.400145 -1.221391 2.240286 23 1 0 0.252336 -1.259521 1.609155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456154 0.000000 3 C 2.427035 1.348691 0.000000 4 C 1.348251 2.428717 2.799300 0.000000 5 H 1.086504 2.180611 3.381323 2.135416 0.000000 6 H 2.181220 1.086222 2.136386 3.382387 2.455931 7 H 3.428880 2.139006 1.089170 3.873110 4.292753 8 H 2.137030 3.428624 3.872558 1.088905 2.508522 9 C 4.599534 4.574196 3.860924 3.919502 5.440066 10 C 2.836524 3.133444 3.131974 2.530078 3.419872 11 C 3.168313 2.808046 2.466201 3.197029 3.876972 12 H 5.556924 5.529073 4.846311 4.907807 6.319060 13 H 2.638044 3.316166 3.707015 2.444580 2.901978 14 H 3.372982 2.641028 2.421746 3.784612 3.964619 15 H 4.823135 4.804666 3.928909 3.974206 5.766349 16 O 3.811311 4.208413 3.908427 3.026378 4.491593 17 O 4.234576 3.783990 2.962079 3.965495 5.090341 18 C 2.910912 2.497966 1.501194 2.562134 3.995248 19 H 3.814931 3.340306 2.155114 3.345365 4.890642 20 H 3.537724 3.045585 2.104146 3.267817 4.576276 21 C 2.500325 2.916991 2.564158 1.500915 3.493756 22 H 3.069872 3.572764 3.292776 2.107946 3.958289 23 H 3.330178 3.800559 3.326216 2.152617 4.254731 6 7 8 9 10 6 H 0.000000 7 H 2.512186 0.000000 8 H 4.291035 4.934393 0.000000 9 C 5.401390 4.188683 4.283640 0.000000 10 C 3.829537 3.776515 2.870675 2.288123 0.000000 11 C 3.373417 2.769054 3.866448 2.287317 1.348257 12 H 6.274893 5.060033 5.163296 1.098131 2.968782 13 H 3.900417 4.463635 2.492983 3.256687 1.068584 14 H 2.876805 2.422970 4.556416 3.253602 2.246721 15 H 5.738249 4.286553 4.360865 1.096804 3.022765 16 O 5.051864 4.534299 3.126148 1.456647 1.405251 17 O 4.449048 3.016228 4.620199 1.456074 2.264733 18 C 3.491738 2.195028 3.525217 3.353261 3.268348 19 H 4.263981 2.452381 4.191360 2.704706 3.353367 20 H 3.934727 2.581192 4.207056 4.342843 4.367715 21 C 4.001311 3.524766 2.194345 3.370931 2.951614 22 H 4.615833 4.228877 2.573249 4.347926 4.026685 23 H 4.873432 4.166644 2.457465 2.715068 2.843417 11 12 13 14 15 11 C 0.000000 12 H 2.966389 0.000000 13 H 2.247495 3.844131 0.000000 14 H 1.068977 3.831009 2.898112 0.000000 15 H 3.024120 1.862745 3.948526 3.955469 0.000000 16 O 2.262763 2.080892 2.067136 3.320762 2.083911 17 O 1.406548 2.081463 3.324522 2.067560 2.083193 18 C 2.940314 4.429361 3.944186 3.367633 3.030037 19 H 2.858975 3.706430 4.234503 3.384910 2.246497 20 H 4.006608 5.400665 4.983404 4.307769 3.849529 21 C 3.291459 4.446576 3.345844 3.989690 3.044399 22 H 4.391378 5.405244 4.303134 5.033756 3.844355 23 H 3.356423 3.715444 3.338147 4.255229 2.265586 16 17 18 19 20 16 O 0.000000 17 O 2.334898 0.000000 18 C 3.501462 2.944661 0.000000 19 H 3.291846 2.338064 1.108407 0.000000 20 H 4.559433 3.932482 1.113376 1.769113 0.000000 21 C 2.962170 3.519410 1.542150 2.191673 2.173638 22 H 3.951162 4.565171 2.173454 2.881014 2.260248 23 H 2.333362 3.301825 2.192109 2.318633 2.904795 21 22 23 21 C 0.000000 22 H 1.112910 0.000000 23 H 1.108909 1.769315 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8378521 1.0470364 0.9826326 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8610354571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000052 -0.000009 0.000170 Rot= 1.000000 -0.000009 -0.000050 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.335706876432E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.00D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.60D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=4.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.98D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.40D-07 Max=1.41D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.53D-08 Max=2.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.99D-09 Max=3.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000827078 -0.000645013 -0.000084691 2 6 -0.001138285 0.000520281 0.000219309 3 6 -0.014618118 0.003557170 0.008578938 4 6 -0.013015528 -0.003080204 0.007169709 5 1 0.000246774 0.000081330 -0.000296138 6 1 0.000250309 -0.000103318 -0.000314527 7 1 -0.001851853 0.000433576 0.001119603 8 1 -0.001764850 -0.000393681 0.001034142 9 6 0.002373259 -0.000198366 0.000883539 10 6 0.012209232 0.000531896 -0.009783346 11 6 0.013055158 -0.000111765 -0.010690958 12 1 0.000229954 -0.000042983 0.000156414 13 1 0.000454577 -0.000029963 -0.000224066 14 1 0.000368999 0.000041785 -0.000152422 15 1 0.000111418 0.000024646 0.000057849 16 8 0.003288112 -0.000231945 0.000657763 17 8 0.003702720 -0.000320484 -0.000340796 18 6 -0.002514173 0.000145280 0.001449394 19 1 0.000060877 -0.000031596 -0.000941900 20 1 0.000761469 -0.000134624 0.000866712 21 6 -0.002163311 -0.000100435 0.000839702 22 1 0.000730023 -0.000042740 0.000705247 23 1 0.000050315 0.000131155 -0.000909479 ------------------------------------------------------------------- Cartesian Forces: Max 0.014618118 RMS 0.004033298 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 = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.002283801 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25734 NET REACTION COORDINATE UP TO THIS POINT = 2.56911 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069200 -0.661389 -0.703223 2 6 0 -2.017976 0.793863 -0.644875 3 6 0 -1.233361 1.403682 0.265410 4 6 0 -1.330619 -1.398423 0.149105 5 1 0 -2.621139 -1.107439 -1.526107 6 1 0 -2.530649 1.342809 -1.429744 7 1 0 -1.011493 2.469072 0.221732 8 1 0 -1.184935 -2.468978 0.013344 9 6 0 2.360204 -0.052552 0.392526 10 6 0 0.750774 -0.623435 -1.130283 11 6 0 0.775198 0.722135 -1.063156 12 1 0 3.405893 -0.050328 0.057047 13 1 0 0.266105 -1.362161 -1.731072 14 1 0 0.337127 1.533423 -1.603591 15 1 0 2.200683 -0.108416 1.476162 16 8 0 1.681592 -1.178399 -0.235232 17 8 0 1.715085 1.152698 -0.109319 18 6 0 -0.723361 0.701323 1.489920 19 1 0 0.298154 1.054075 1.737627 20 1 0 -1.367092 1.035784 2.334320 21 6 0 -0.758188 -0.838998 1.418532 22 1 0 -1.390790 -1.222250 2.249944 23 1 0 0.253243 -1.257848 1.597181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457322 0.000000 3 C 2.429279 1.347635 0.000000 4 C 1.347287 2.430840 2.806204 0.000000 5 H 1.086616 2.180671 3.382483 2.134583 0.000000 6 H 2.181188 1.086368 2.135465 3.383370 2.453811 7 H 3.431336 2.137835 1.089122 3.881318 4.293871 8 H 2.136065 3.431231 3.881157 1.088918 2.507266 9 C 4.603365 4.578327 3.879495 3.936089 5.441297 10 C 2.852381 3.148069 3.161322 2.563131 3.429392 11 C 3.183440 2.825231 2.502779 3.225029 3.885456 12 H 5.561299 5.533869 4.866234 4.925483 6.320519 13 H 2.645979 3.323446 3.726155 2.466964 2.905697 14 H 3.379093 2.648130 2.444674 3.801189 3.966294 15 H 4.825702 4.807286 3.942717 3.986891 5.767290 16 O 3.815069 4.212414 3.926160 3.044592 4.492759 17 O 4.238449 3.788315 2.982742 3.981371 5.091006 18 C 2.911725 2.498387 1.500943 2.564270 3.996198 19 H 3.808533 3.332939 2.152947 3.345303 4.883274 20 H 3.549650 3.059048 2.105616 3.271370 4.590090 21 C 2.500428 2.917353 2.566143 1.500693 3.494788 22 H 3.081558 3.583023 3.295251 2.109072 3.973096 23 H 3.322854 3.794044 3.326762 2.150652 4.247307 6 7 8 9 10 6 H 0.000000 7 H 2.510712 0.000000 8 H 4.292223 4.945487 0.000000 9 C 5.402605 4.213799 4.307076 0.000000 10 C 3.837126 3.807510 2.908760 2.288039 0.000000 11 C 3.383526 2.809803 3.896689 2.287224 1.347465 12 H 6.276457 5.088005 5.189170 1.098188 2.964432 13 H 3.902499 4.485983 2.524590 3.257299 1.068441 14 H 2.879357 2.454795 4.577157 3.254634 2.246589 15 H 5.738977 4.305243 4.378870 1.096738 3.026721 16 O 5.052358 4.556925 3.153468 1.456752 1.405533 17 O 4.450385 3.045762 4.641304 1.456247 2.264269 18 C 3.493169 2.194597 3.527625 3.358716 3.285350 19 H 4.256493 2.452616 4.193401 2.699254 3.353180 20 H 3.951747 2.577556 4.207549 4.341402 4.386553 21 C 4.001821 3.527012 2.193969 3.375730 2.969830 22 H 4.628057 4.228873 2.568868 4.346050 4.046086 23 H 4.865773 4.169094 2.458400 2.709837 2.844131 11 12 13 14 15 11 C 0.000000 12 H 2.961774 0.000000 13 H 2.247127 3.844027 0.000000 14 H 1.068721 3.831881 2.899259 0.000000 15 H 3.028194 1.862738 3.949787 3.956433 0.000000 16 O 2.262529 2.081150 2.067585 3.321742 2.084032 17 O 1.406619 2.081773 3.324777 2.067987 2.083259 18 C 2.960458 4.434957 3.951177 3.374438 3.034123 19 H 2.860444 3.701634 4.227422 3.375652 2.244854 20 H 4.028726 5.398796 4.994486 4.319624 3.843781 21 C 3.308653 4.451428 3.353040 3.995162 3.048277 22 H 4.410076 5.402811 4.314321 5.042733 3.839016 23 H 3.357107 3.710703 3.329912 4.247725 2.264589 16 17 18 19 20 16 O 0.000000 17 O 2.334736 0.000000 18 C 3.506181 2.950818 0.000000 19 H 3.284816 2.329942 1.108731 0.000000 20 H 4.560667 3.935081 1.113223 1.769017 0.000000 21 C 2.966927 3.523955 1.542368 2.191211 2.173532 22 H 3.951905 4.566504 2.173300 2.880392 2.259734 23 H 2.324700 3.295430 2.191714 2.316620 2.903378 21 22 23 21 C 0.000000 22 H 1.112796 0.000000 23 H 1.109208 1.769240 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8310115 1.0405156 0.9777420 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.3951312875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000065 -0.000007 0.000167 Rot= 1.000000 -0.000010 -0.000050 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.361097194240E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.27D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.82D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=4.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.48D-07 Max=7.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.35D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=2.40D-08 Max=2.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.72D-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 -0.000827071 -0.000485825 -0.000140128 2 6 -0.001124907 0.000371585 0.000164135 3 6 -0.013330950 0.002895120 0.007778688 4 6 -0.011962900 -0.002512363 0.006584619 5 1 0.000191062 0.000061406 -0.000242419 6 1 0.000186784 -0.000078048 -0.000246988 7 1 -0.001804316 0.000377422 0.001082905 8 1 -0.001707736 -0.000336911 0.000998668 9 6 0.002301237 -0.000176226 0.000791863 10 6 0.011221573 0.000409247 -0.008815701 11 6 0.011818025 -0.000033495 -0.009477696 12 1 0.000229084 -0.000042630 0.000166649 13 1 0.000519963 -0.000015437 -0.000299727 14 1 0.000445482 0.000028311 -0.000236736 15 1 0.000089700 0.000023116 0.000048472 16 8 0.003322810 -0.000122708 0.000338192 17 8 0.003795386 -0.000346958 -0.000627407 18 6 -0.002558151 0.000121410 0.001490229 19 1 0.000022367 -0.000033091 -0.000874329 20 1 0.000701197 -0.000105162 0.000786059 21 6 -0.002227314 -0.000074078 0.000936417 22 1 0.000680155 -0.000056830 0.000646028 23 1 0.000018519 0.000132147 -0.000851792 ------------------------------------------------------------------- Cartesian Forces: Max 0.013330950 RMS 0.003680624 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 = 0.000000096 at pt 33 Maximum DWI gradient std dev = 0.002334150 at pt 71 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 = 0.25734 NET REACTION COORDINATE UP TO THIS POINT = 2.82645 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.070247 -0.661922 -0.703436 2 6 0 -2.019392 0.794256 -0.644711 3 6 0 -1.249346 1.406949 0.274713 4 6 0 -1.345019 -1.401251 0.157025 5 1 0 -2.618677 -1.106675 -1.529492 6 1 0 -2.528320 1.341855 -1.433130 7 1 0 -1.037778 2.474649 0.237485 8 1 0 -1.209785 -2.474011 0.027845 9 6 0 2.363045 -0.052762 0.393465 10 6 0 0.764263 -0.622922 -1.140778 11 6 0 0.789309 0.722062 -1.074353 12 1 0 3.409312 -0.050961 0.059607 13 1 0 0.274043 -1.362405 -1.735907 14 1 0 0.343973 1.533925 -1.607542 15 1 0 2.201849 -0.108083 1.476821 16 8 0 1.684747 -1.178485 -0.235049 17 8 0 1.718704 1.152378 -0.110026 18 6 0 -0.726585 0.701426 1.491763 19 1 0 0.298791 1.053726 1.725261 20 1 0 -1.357539 1.034586 2.346015 21 6 0 -0.761011 -0.839045 1.419725 22 1 0 -1.381401 -1.223352 2.259606 23 1 0 0.253790 -1.256053 1.585034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458249 0.000000 3 C 2.431231 1.346739 0.000000 4 C 1.346460 2.432655 2.812293 0.000000 5 H 1.086715 2.180714 3.383568 2.133851 0.000000 6 H 2.181148 1.086497 2.134652 3.384290 2.452090 7 H 3.433570 2.136717 1.089096 3.888891 4.295036 8 H 2.135142 3.433564 3.889005 1.088940 2.505970 9 C 4.607423 4.582686 3.897977 3.952729 5.442982 10 C 2.868316 3.162785 3.190394 2.595989 3.439389 11 C 3.198445 2.842289 2.538732 3.252708 3.894329 12 H 5.566065 5.539070 4.886191 4.943323 6.322692 13 H 2.655630 3.331927 3.746015 2.491197 2.911329 14 H 3.386386 2.657000 2.469346 3.818593 3.969402 15 H 4.828153 4.809781 3.956151 3.999302 5.768239 16 O 3.819189 4.216655 3.943758 3.063141 4.494463 17 O 4.242638 3.793087 3.003690 3.997342 5.092257 18 C 2.912566 2.498898 1.500750 2.566172 3.997152 19 H 3.801889 3.325367 2.150717 3.344905 4.875692 20 H 3.561634 3.072499 2.107285 3.274925 4.603805 21 C 2.500657 2.917720 2.567881 1.500517 3.495773 22 H 3.093433 3.593443 3.297837 2.110407 3.987697 23 H 3.315303 3.787201 3.326851 2.148601 4.239535 6 7 8 9 10 6 H 0.000000 7 H 2.509162 0.000000 8 H 4.293462 4.956084 0.000000 9 C 5.404336 4.240016 4.331425 0.000000 10 C 3.845376 3.839519 2.947723 2.288032 0.000000 11 C 3.394042 2.851443 3.927607 2.287245 1.346857 12 H 6.278827 5.117319 5.216152 1.098244 2.960465 13 H 3.906140 4.509782 2.558952 3.257809 1.068329 14 H 2.883986 2.489644 4.599153 3.255496 2.246442 15 H 5.739741 4.324540 4.397316 1.096679 3.030436 16 O 5.053458 4.580483 3.182109 1.456836 1.405805 17 O 4.452383 3.076908 4.663234 1.456379 2.263868 18 C 3.494480 2.194168 3.529864 3.364650 3.302544 19 H 4.248648 2.453348 4.195468 2.694279 3.352908 20 H 3.968259 2.573310 4.207849 4.340221 4.405348 21 C 4.002310 3.529144 2.193591 3.381002 2.988201 22 H 4.640259 4.228743 2.564050 4.344381 4.065341 23 H 4.857836 4.171591 2.459738 2.704940 2.844554 11 12 13 14 15 11 C 0.000000 12 H 2.957676 0.000000 13 H 2.246810 3.843653 0.000000 14 H 1.068520 3.832434 2.900016 0.000000 15 H 3.031980 1.862720 3.951124 3.957422 0.000000 16 O 2.262370 2.081408 2.067966 3.322436 2.084143 17 O 1.406725 2.082056 3.324856 2.068337 2.083333 18 C 2.980488 4.441036 3.959609 3.383022 3.038298 19 H 2.861546 3.697307 4.221135 3.367523 2.243469 20 H 4.050375 5.397123 5.006965 4.333023 3.838024 21 C 3.325804 4.456747 3.362031 4.002040 3.052229 22 H 4.428533 5.400503 4.327118 5.053150 3.833570 23 H 3.357389 3.706278 3.322705 4.240832 2.263731 16 17 18 19 20 16 O 0.000000 17 O 2.334460 0.000000 18 C 3.511476 2.957791 0.000000 19 H 3.278179 2.322534 1.109068 0.000000 20 H 4.562354 3.938182 1.113034 1.768934 0.000000 21 C 2.972411 3.529149 1.542539 2.190688 2.173557 22 H 3.953047 4.568359 2.173279 2.879871 2.259717 23 H 2.316540 3.289338 2.191246 2.314469 2.902154 21 22 23 21 C 0.000000 22 H 1.112644 0.000000 23 H 1.109524 1.769171 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8244195 1.0338341 0.9727616 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9240181297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000082 -0.000005 0.000165 Rot= 1.000000 -0.000010 -0.000048 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.384340441293E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=6.09D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.66D-05 Max=1.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=3.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.02D-07 Max=6.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.29D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.27D-08 Max=2.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=3.64D-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 -0.000823423 -0.000368244 -0.000169665 2 6 -0.001107107 0.000265963 0.000130313 3 6 -0.012114615 0.002317028 0.007021413 4 6 -0.010949784 -0.002013080 0.006016845 5 1 0.000147127 0.000045381 -0.000199123 6 1 0.000135637 -0.000057401 -0.000192634 7 1 -0.001723040 0.000316773 0.001027598 8 1 -0.001622387 -0.000278569 0.000947702 9 6 0.002214918 -0.000156887 0.000699015 10 6 0.010250760 0.000316818 -0.007876713 11 6 0.010651629 0.000009072 -0.008337273 12 1 0.000226194 -0.000041657 0.000175350 13 1 0.000554768 -0.000006282 -0.000344132 14 1 0.000488320 0.000019533 -0.000287133 15 1 0.000066915 0.000021596 0.000038758 16 8 0.003347237 -0.000042557 0.000036160 17 8 0.003857155 -0.000344946 -0.000881574 18 6 -0.002566449 0.000098252 0.001493440 19 1 -0.000014625 -0.000031974 -0.000798419 20 1 0.000632040 -0.000081995 0.000702737 21 6 -0.002259010 -0.000051462 0.000999094 22 1 0.000620884 -0.000063960 0.000583231 23 1 -0.000013147 0.000128598 -0.000784990 ------------------------------------------------------------------- Cartesian Forces: Max 0.012114615 RMS 0.003346758 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 = 0.000000033 at pt 16 Maximum DWI gradient std dev = 0.002501885 at pt 71 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 = 0.25735 NET REACTION COORDINATE UP TO THIS POINT = 3.08380 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071397 -0.662357 -0.703699 2 6 0 -2.020929 0.794555 -0.644573 3 6 0 -1.265259 1.409793 0.283915 4 6 0 -1.359453 -1.403714 0.164955 5 1 0 -2.616605 -1.106063 -1.532559 6 1 0 -2.526499 1.341098 -1.436033 7 1 0 -1.065069 2.479897 0.253757 8 1 0 -1.235480 -2.478685 0.042822 9 6 0 2.366038 -0.052966 0.394369 10 6 0 0.777744 -0.622486 -1.151034 11 6 0 0.803237 0.722041 -1.085132 12 1 0 3.413009 -0.051636 0.062547 13 1 0 0.283152 -1.362507 -1.741703 14 1 0 0.352009 1.534286 -1.612443 15 1 0 2.202754 -0.107743 1.477389 16 8 0 1.688232 -1.178510 -0.235148 17 8 0 1.722726 1.152040 -0.111046 18 6 0 -0.730119 0.701508 1.493770 19 1 0 0.298923 1.053382 1.712966 20 1 0 -1.348223 1.033601 2.357501 21 6 0 -0.764138 -0.839066 1.421101 22 1 0 -1.372126 -1.224637 2.269196 23 1 0 0.253910 -1.254179 1.572844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458985 0.000000 3 C 2.432909 1.345974 0.000000 4 C 1.345747 2.434188 2.817596 0.000000 5 H 1.086801 2.180757 3.384561 2.133209 0.000000 6 H 2.181115 1.086609 2.133932 3.385137 2.450722 7 H 3.435576 2.135660 1.089086 3.895765 4.296197 8 H 2.134268 3.435629 3.896059 1.088967 2.504680 9 C 4.611718 4.587284 3.916399 3.969437 5.445071 10 C 2.884320 3.177590 3.219176 2.628641 3.449785 11 C 3.213343 2.859242 2.574095 3.280057 3.903521 12 H 5.571250 5.544703 4.906217 4.961349 6.325538 13 H 2.666752 3.341467 3.766477 2.516980 2.918578 14 H 3.394695 2.667360 2.495441 3.836676 3.973726 15 H 4.830436 4.812106 3.969183 4.011402 5.769113 16 O 3.823711 4.221195 3.961293 3.082074 4.496682 17 O 4.247193 3.798342 3.024977 4.013462 5.094068 18 C 2.913422 2.499472 1.500597 2.567834 3.998101 19 H 3.795056 3.317634 2.148460 3.344229 4.867951 20 H 3.573542 3.085794 2.109067 3.278397 4.617307 21 C 2.500985 2.918090 2.569374 1.500376 3.496717 22 H 3.105357 3.603905 3.300452 2.111885 4.002015 23 H 3.307560 3.780098 3.326554 2.146497 4.231468 6 7 8 9 10 6 H 0.000000 7 H 2.507595 0.000000 8 H 4.294705 4.965992 0.000000 9 C 5.406543 4.267044 4.356447 0.000000 10 C 3.854207 3.872232 2.987280 2.288078 0.000000 11 C 3.404923 2.893656 3.958952 2.287336 1.346382 12 H 6.281974 5.147660 5.243988 1.098297 2.956901 13 H 3.911145 4.534714 2.595501 3.258238 1.068243 14 H 2.890371 2.526855 4.622117 3.256222 2.246289 15 H 5.740471 4.344172 4.415972 1.096629 3.033846 16 O 5.055146 4.604741 3.211824 1.456902 1.406057 17 O 4.455025 3.109355 4.685811 1.456481 2.263516 18 C 3.495684 2.193739 3.531893 3.371068 3.319879 19 H 4.240517 2.454529 4.197532 2.689919 3.352655 20 H 3.984193 2.568597 4.207922 4.339384 4.424045 21 C 4.002780 3.531115 2.193209 3.386758 3.006690 22 H 4.652343 4.228457 2.558915 4.343001 4.084421 23 H 4.849689 4.174089 2.461435 2.700518 2.844810 11 12 13 14 15 11 C 0.000000 12 H 2.954090 0.000000 13 H 2.246534 3.843137 0.000000 14 H 1.068366 3.832814 2.900493 0.000000 15 H 3.035408 1.862698 3.952450 3.958356 0.000000 16 O 2.262251 2.081664 2.068287 3.322905 2.084241 17 O 1.406841 2.082313 3.324810 2.068616 2.083413 18 C 3.000389 4.447599 3.969277 3.393093 3.042516 19 H 2.862424 3.693572 4.215626 3.360422 2.242383 20 H 4.071556 5.395729 5.020577 4.347636 3.832324 21 C 3.342891 4.462541 3.372556 4.010109 3.056215 22 H 4.446714 5.398402 4.341228 5.064723 3.828077 23 H 3.357386 3.702298 3.316445 4.234527 2.263056 16 17 18 19 20 16 O 0.000000 17 O 2.334107 0.000000 18 C 3.517392 2.965614 0.000000 19 H 3.272105 2.316024 1.109410 0.000000 20 H 4.564573 3.941889 1.112821 1.768872 0.000000 21 C 2.978674 3.535035 1.542663 2.190125 2.173680 22 H 3.954700 4.570804 2.173360 2.879439 2.260090 23 H 2.309078 3.283717 2.190726 2.312250 2.901113 21 22 23 21 C 0.000000 22 H 1.112465 0.000000 23 H 1.109850 1.769116 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8180942 1.0269978 0.9676817 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4485296371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000100 -0.000003 0.000164 Rot= 1.000000 -0.000010 -0.000045 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.405521054724E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.52D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=3.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=6.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.24D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.16D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.27D-09 Max=3.56D-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 -0.000820517 -0.000281242 -0.000174636 2 6 -0.001090407 0.000191891 0.000115878 3 6 -0.010974954 0.001824982 0.006311396 4 6 -0.009983578 -0.001585361 0.005471047 5 1 0.000113186 0.000032890 -0.000164396 6 1 0.000095488 -0.000041182 -0.000149692 7 1 -0.001618022 0.000256248 0.000959056 8 1 -0.001517641 -0.000222192 0.000885525 9 6 0.002119793 -0.000140043 0.000608781 10 6 0.009312027 0.000245706 -0.006984254 11 6 0.009565208 0.000029794 -0.007287567 12 1 0.000221677 -0.000040222 0.000182477 13 1 0.000566110 -0.000000788 -0.000364500 14 1 0.000505560 0.000013731 -0.000311879 15 1 0.000044402 0.000020070 0.000029104 16 8 0.003364921 0.000010692 -0.000240772 17 8 0.003892688 -0.000321409 -0.001098152 18 6 -0.002550723 0.000077851 0.001469114 19 1 -0.000048592 -0.000029286 -0.000718686 20 1 0.000558397 -0.000064404 0.000621085 21 6 -0.002267775 -0.000033947 0.001033818 22 1 0.000555938 -0.000065650 0.000520260 23 1 -0.000043186 0.000121872 -0.000713005 ------------------------------------------------------------------- Cartesian Forces: Max 0.010974954 RMS 0.003034963 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 = 0.000000109 at pt 69 Maximum DWI gradient std dev = 0.002741262 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25735 NET REACTION COORDINATE UP TO THIS POINT = 3.34115 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072667 -0.662713 -0.703986 2 6 0 -2.022605 0.794782 -0.644436 3 6 0 -1.281115 1.412238 0.293016 4 6 0 -1.373920 -1.405829 0.172884 5 1 0 -2.614858 -1.105583 -1.535364 6 1 0 -2.525125 1.340513 -1.438529 7 1 0 -1.093080 2.484733 0.270372 8 1 0 -1.261777 -2.482943 0.058127 9 6 0 2.369187 -0.053168 0.395233 10 6 0 0.791201 -0.622113 -1.161022 11 6 0 0.816994 0.722052 -1.095488 12 1 0 3.416995 -0.052351 0.065898 13 1 0 0.293247 -1.362510 -1.748267 14 1 0 0.361025 1.534543 -1.618087 15 1 0 2.203354 -0.107397 1.477850 16 8 0 1.692087 -1.178489 -0.235557 17 8 0 1.727184 1.151703 -0.112395 18 6 0 -0.733979 0.701570 1.495931 19 1 0 0.298497 1.053062 1.700859 20 1 0 -1.339290 1.032785 2.368718 21 6 0 -0.767586 -0.839066 1.422652 22 1 0 -1.363106 -1.226047 2.278654 23 1 0 0.253541 -1.252263 1.560730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459570 0.000000 3 C 2.434336 1.345316 0.000000 4 C 1.345128 2.435466 2.822153 0.000000 5 H 1.086874 2.180804 3.385450 2.132648 0.000000 6 H 2.181098 1.086706 2.133296 3.385900 2.449657 7 H 3.437351 2.134672 1.089090 3.901904 4.297309 8 H 2.133447 3.437432 3.902305 1.089000 2.503430 9 C 4.616265 4.592142 3.934790 3.986224 5.447521 10 C 2.900392 3.192485 3.247661 2.661065 3.460508 11 C 3.228156 2.876118 2.608900 3.307076 3.912972 12 H 5.576885 5.550807 4.926341 4.979580 6.329027 13 H 2.679140 3.351943 3.787437 2.544041 2.927185 14 H 3.403876 2.678980 2.522676 3.855308 3.979069 15 H 4.832509 4.814225 3.981790 4.023152 5.769836 16 O 3.828685 4.226100 3.978843 3.101437 4.499399 17 O 4.252170 3.804126 3.046653 4.029789 5.096421 18 C 2.914273 2.500083 1.500470 2.569262 3.999032 19 H 3.788084 3.309778 2.146206 3.343326 4.860095 20 H 3.585257 3.098817 2.110902 3.281726 4.630503 21 C 2.501385 2.918457 2.570634 1.500260 3.497614 22 H 3.117205 3.614298 3.303034 2.113458 4.015984 23 H 3.299659 3.772796 3.325933 2.144371 4.223153 6 7 8 9 10 6 H 0.000000 7 H 2.506059 0.000000 8 H 4.295910 4.975070 0.000000 9 C 5.409188 4.294628 4.381935 0.000000 10 C 3.863539 3.905368 3.027167 2.288158 0.000000 11 C 3.416127 2.936154 3.990503 2.287470 1.346009 12 H 6.285869 5.178743 5.272452 1.098345 2.953769 13 H 3.917333 4.560492 2.633730 3.258603 1.068177 14 H 2.898232 2.565844 4.645792 3.256839 2.246136 15 H 5.741100 4.363900 4.434633 1.096587 3.036899 16 O 5.057410 4.629506 3.242401 1.456952 1.406284 17 O 4.458296 3.142828 4.708887 1.456560 2.263206 18 C 3.496785 2.193313 3.533691 3.377988 3.337320 19 H 4.232165 2.456107 4.199566 2.686292 3.352511 20 H 3.999504 2.563558 4.207753 4.338980 4.442606 21 C 4.003232 3.532894 2.192826 3.393018 3.025270 22 H 4.664222 4.228003 2.553585 4.341997 4.103309 23 H 4.841386 4.176548 2.463448 2.696696 2.845013 11 12 13 14 15 11 C 0.000000 12 H 2.951021 0.000000 13 H 2.246293 3.842591 0.000000 14 H 1.068250 3.833143 2.900769 0.000000 15 H 3.038429 1.862676 3.953688 3.959163 0.000000 16 O 2.262151 2.081915 2.068552 3.323201 2.084322 17 O 1.406953 2.082545 3.324683 2.068831 2.083495 18 C 3.020163 4.454657 3.980004 3.404406 3.046749 19 H 2.863208 3.690537 4.210877 3.354271 2.241625 20 H 4.092291 5.394696 5.035096 4.363193 3.826747 21 C 3.359913 4.468827 3.384389 4.019189 3.060208 22 H 4.464612 5.396593 4.356400 5.077212 3.822604 23 H 3.357215 3.698885 3.311070 4.228796 2.262600 16 17 18 19 20 16 O 0.000000 17 O 2.333709 0.000000 18 C 3.523985 2.974332 0.000000 19 H 3.266745 2.310577 1.109751 0.000000 20 H 4.567411 3.946306 1.112594 1.768839 0.000000 21 C 2.985776 3.541667 1.542744 2.189539 2.173871 22 H 3.956985 4.573915 2.173514 2.879081 2.260753 23 H 2.302500 3.278722 2.190172 2.310017 2.900242 21 22 23 21 C 0.000000 22 H 1.112267 0.000000 23 H 1.110179 1.769082 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8120456 1.0200090 0.9624896 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.9689298835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000121 -0.000002 0.000165 Rot= 1.000000 -0.000010 -0.000040 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424744982971E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=6.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.40D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=3.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.50D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-07 Max=1.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.07D-08 Max=1.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=3.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000821072 -0.000216612 -0.000157616 2 6 -0.001077633 0.000140538 0.000118472 3 6 -0.009911818 0.001415084 0.005648872 4 6 -0.009067133 -0.001227081 0.004949042 5 1 0.000086991 0.000023432 -0.000136262 6 1 0.000064359 -0.000028892 -0.000115990 7 1 -0.001497708 0.000199251 0.000881965 8 1 -0.001400808 -0.000170269 0.000815894 9 6 0.002020171 -0.000125282 0.000523850 10 6 0.008416119 0.000190283 -0.006149284 11 6 0.008562087 0.000037644 -0.006335867 12 1 0.000215832 -0.000038436 0.000187977 13 1 0.000559943 0.000002323 -0.000367000 14 1 0.000504105 0.000009753 -0.000318132 15 1 0.000023201 0.000018535 0.000019793 16 8 0.003376087 0.000041476 -0.000487559 17 8 0.003904002 -0.000283807 -0.001275096 18 6 -0.002519231 0.000061141 0.001425260 19 1 -0.000078571 -0.000025939 -0.000638530 20 1 0.000483689 -0.000051215 0.000543787 21 6 -0.002260433 -0.000021616 0.001046002 22 1 0.000488316 -0.000063575 0.000459363 23 1 -0.000070495 0.000113264 -0.000638941 ------------------------------------------------------------------- Cartesian Forces: Max 0.009911818 RMS 0.002746443 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 = 0.000000156 at pt 68 Maximum DWI gradient std dev = 0.003018280 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 = 0.25735 NET REACTION COORDINATE UP TO THIS POINT = 3.59850 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074080 -0.663005 -0.704264 2 6 0 -2.024445 0.794955 -0.644275 3 6 0 -1.296919 1.414313 0.302010 4 6 0 -1.388415 -1.407621 0.180801 5 1 0 -2.613387 -1.105212 -1.537948 6 1 0 -2.524149 1.340071 -1.440677 7 1 0 -1.121549 2.489101 0.287161 8 1 0 -1.288450 -2.486747 0.073614 9 6 0 2.372501 -0.053367 0.396051 10 6 0 0.804617 -0.621793 -1.170717 11 6 0 0.830589 0.722083 -1.105424 12 1 0 3.421285 -0.053103 0.069694 13 1 0 0.304167 -1.362444 -1.755426 14 1 0 0.370849 1.534723 -1.624299 15 1 0 2.203612 -0.107046 1.478190 16 8 0 1.696359 -1.178439 -0.236301 17 8 0 1.732111 1.151382 -0.114086 18 6 0 -0.738186 0.701613 1.498236 19 1 0 0.297464 1.052776 1.689044 20 1 0 -1.330871 1.032103 2.379623 21 6 0 -0.771378 -0.839048 1.424373 22 1 0 -1.354480 -1.227538 2.287933 23 1 0 0.252629 -1.250328 1.548807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460037 0.000000 3 C 2.435532 1.344751 0.000000 4 C 1.344593 2.436519 2.826018 0.000000 5 H 1.086935 2.180857 3.386228 2.132160 0.000000 6 H 2.181096 1.086789 2.132736 3.386575 2.448844 7 H 3.438896 2.133759 1.089102 3.907297 4.298336 8 H 2.132685 3.438986 3.907750 1.089034 2.502245 9 C 4.621086 4.597289 3.953173 4.003102 5.450304 10 C 2.916534 3.207477 3.275837 2.693235 3.471499 11 C 3.242915 2.892955 2.643170 3.333765 3.922634 12 H 5.583012 5.557421 4.946588 4.998027 6.333144 13 H 2.692623 3.363252 3.808793 2.572130 2.936935 14 H 3.413817 2.691679 2.550807 3.874375 3.985270 15 H 4.834341 4.816112 3.993953 4.034523 5.770348 16 O 3.834172 4.231444 3.996481 3.121271 4.502617 17 O 4.257628 3.810493 3.068761 4.046373 5.099309 18 C 2.915099 2.500706 1.500361 2.570467 3.999926 19 H 3.781012 3.301835 2.143976 3.342235 4.852159 20 H 3.596680 3.111470 2.112750 3.284872 4.643310 21 C 2.501824 2.918810 2.571679 1.500160 3.498455 22 H 3.128861 3.624525 3.305538 2.115086 4.029538 23 H 3.291635 3.765351 3.325044 2.142244 4.214637 6 7 8 9 10 6 H 0.000000 7 H 2.504591 0.000000 8 H 4.297042 4.983224 0.000000 9 C 5.412247 4.322544 4.407706 0.000000 10 C 3.873302 3.938678 3.067139 2.288260 0.000000 11 C 3.427618 2.978672 4.022070 2.287628 1.345711 12 H 6.290496 5.210320 5.301343 1.098388 2.951098 13 H 3.924541 4.586854 2.673177 3.258917 1.068128 14 H 2.907339 2.606102 4.669947 3.257369 2.245985 15 H 5.741573 4.383518 4.453124 1.096554 3.039550 16 O 5.060247 4.654618 3.273653 1.456991 1.406483 17 O 4.462196 3.177085 4.732336 1.456626 2.262933 18 C 3.497785 2.192894 3.535248 3.385437 3.354840 19 H 4.223647 2.458029 4.201543 2.683498 3.352554 20 H 4.014156 2.558330 4.207349 4.339098 4.461008 21 C 4.003658 3.534466 2.192447 3.399811 3.043921 22 H 4.675818 4.227381 2.548171 4.341461 4.122001 23 H 4.832979 4.178929 2.465736 2.693589 2.845270 11 12 13 14 15 11 C 0.000000 12 H 2.948478 0.000000 13 H 2.246080 3.842117 0.000000 14 H 1.068165 3.833531 2.900899 0.000000 15 H 3.041005 1.862659 3.954768 3.959781 0.000000 16 O 2.262060 2.082158 2.068768 3.323366 2.084387 17 O 1.407050 2.082755 3.324506 2.068992 2.083578 18 C 3.039822 4.462233 3.991635 3.416761 3.050985 19 H 2.864024 3.688295 4.206864 3.349015 2.241215 20 H 4.112611 5.394111 5.050330 4.379482 3.821363 21 C 3.376877 4.475632 3.397332 4.029128 3.064195 22 H 4.482234 5.395165 4.372421 5.090423 3.817225 23 H 3.356991 3.696147 3.306537 4.223634 2.262392 16 17 18 19 20 16 O 0.000000 17 O 2.333298 0.000000 18 C 3.531320 2.983998 0.000000 19 H 3.262235 2.306342 1.110088 0.000000 20 H 4.570960 3.951540 1.112359 1.768842 0.000000 21 C 2.993785 3.549102 1.542788 2.188943 2.174108 22 H 3.960024 4.577772 2.173721 2.878788 2.261624 23 H 2.296984 3.274491 2.189599 2.307805 2.899521 21 22 23 21 C 0.000000 22 H 1.112056 0.000000 23 H 1.110507 1.769075 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062782 1.0128677 0.9571706 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.4850946508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000143 -0.000001 0.000166 Rot= 1.000000 -0.000010 -0.000035 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442131034134E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=6.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.34D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.34D-05 Max=1.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=3.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.30D-07 Max=6.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.18D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.02D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000826771 -0.000168432 -0.000122320 2 6 -0.001069965 0.000105333 0.000135228 3 6 -0.008922315 0.001080149 0.005032421 4 6 -0.008201129 -0.000933091 0.004451539 5 1 0.000066287 0.000016473 -0.000112924 6 1 0.000040134 -0.000019897 -0.000089410 7 1 -0.001368929 0.000148047 0.000800244 8 1 -0.001277674 -0.000124367 0.000741988 9 6 0.001919301 -0.000112169 0.000445904 10 6 0.007570557 0.000146794 -0.005378246 11 6 0.007642284 0.000038301 -0.005482766 12 1 0.000208871 -0.000036376 0.000191778 13 1 0.000541033 0.000003932 -0.000356594 14 1 0.000489517 0.000006910 -0.000311582 15 1 0.000004083 0.000017011 0.000011007 16 8 0.003378919 0.000055089 -0.000700860 17 8 0.003891554 -0.000238984 -0.001412333 18 6 -0.002476954 0.000048256 0.001367896 19 1 -0.000104031 -0.000022610 -0.000560337 20 1 0.000410419 -0.000041236 0.000472331 21 6 -0.002241266 -0.000013751 0.001040249 22 1 0.000420386 -0.000059181 0.000401929 23 1 -0.000094308 0.000103798 -0.000565141 ------------------------------------------------------------------- Cartesian Forces: Max 0.008922315 RMS 0.002481206 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 = 0.000000183 at pt 68 Maximum DWI gradient std dev = 0.003308936 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 = 0.25735 NET REACTION COORDINATE UP TO THIS POINT = 3.85585 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075668 -0.663243 -0.704499 2 6 0 -2.026482 0.795085 -0.644061 3 6 0 -1.312668 1.416052 0.310883 4 6 0 -1.402922 -1.409116 0.188682 5 1 0 -2.612171 -1.104929 -1.540332 6 1 0 -2.523540 1.339745 -1.442523 7 1 0 -1.150232 2.492969 0.303964 8 1 0 -1.315285 -2.490079 0.089138 9 6 0 2.375990 -0.053565 0.396820 10 6 0 0.817972 -0.621519 -1.180097 11 6 0 0.844031 0.722123 -1.114945 12 1 0 3.425894 -0.053890 0.073965 13 1 0 0.315765 -1.362331 -1.763027 14 1 0 0.381335 1.534841 -1.630934 15 1 0 2.203501 -0.106691 1.478395 16 8 0 1.701094 -1.178372 -0.237400 17 8 0 1.737541 1.151090 -0.116128 18 6 0 -0.742768 0.701640 1.500680 19 1 0 0.295788 1.052523 1.677620 20 1 0 -1.323092 1.031528 2.390181 21 6 0 -0.775541 -0.839017 1.426259 22 1 0 -1.346385 -1.229073 2.296991 23 1 0 0.251129 -1.248394 1.537188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460408 0.000000 3 C 2.436521 1.344264 0.000000 4 C 1.344130 2.437373 2.829249 0.000000 5 H 1.086987 2.180915 3.386894 2.131737 0.000000 6 H 2.181107 1.086859 2.132244 3.387159 2.448235 7 H 3.440218 2.132926 1.089120 3.911956 4.299251 8 H 2.131988 3.440304 3.912421 1.089069 2.501145 9 C 4.626215 4.602759 3.971568 4.020076 5.453409 10 C 2.932761 3.222580 3.303687 2.725113 3.482720 11 C 3.257659 2.909794 2.676915 3.360122 3.932481 12 H 5.589678 5.564595 4.966974 5.016698 6.337892 13 H 2.707056 3.375300 3.830445 2.601008 2.947653 14 H 3.424429 2.705316 2.579614 3.893772 3.992202 15 H 4.835914 4.817756 4.005656 4.045486 5.770606 16 O 3.840243 4.237301 4.014276 3.141608 4.506360 17 O 4.263631 3.817502 3.091330 4.063259 5.102742 18 C 2.915878 2.501313 1.500263 2.571465 4.000764 19 H 3.773877 3.293845 2.141788 3.340990 4.844176 20 H 3.607722 3.123665 2.114580 3.287812 4.655653 21 C 2.502270 2.919138 2.572529 1.500072 3.499226 22 H 3.140217 3.634492 3.307937 2.116738 4.042608 23 H 3.283527 3.757814 3.323937 2.140137 4.205972 6 7 8 9 10 6 H 0.000000 7 H 2.503221 0.000000 8 H 4.298072 4.990407 0.000000 9 C 5.415707 4.350597 4.433597 0.000000 10 C 3.883443 3.971939 3.106970 2.288375 0.000000 11 C 3.439375 3.020974 4.053480 2.287798 1.345473 12 H 6.295849 5.242167 5.330481 1.098424 2.948920 13 H 3.932631 4.613559 2.713421 3.259192 1.068093 14 H 2.917509 2.647175 4.694374 3.257832 2.245840 15 H 5.741851 4.402845 4.471290 1.096531 3.041763 16 O 5.063671 4.679944 3.305411 1.457021 1.406651 17 O 4.466736 3.211908 4.756048 1.456682 2.262693 18 C 3.498682 2.192490 3.536567 3.393448 3.372422 19 H 4.215021 2.460241 4.203435 2.681626 3.352856 20 H 4.028113 2.553036 4.206730 4.339829 4.479242 21 C 4.004050 3.535826 2.192082 3.407172 3.062627 22 H 4.687055 4.226609 2.542779 4.341491 4.140496 23 H 4.824514 4.181202 2.468256 2.691298 2.845685 11 12 13 14 15 11 C 0.000000 12 H 2.946476 0.000000 13 H 2.245890 3.841805 0.000000 14 H 1.068103 3.834069 2.900923 0.000000 15 H 3.043108 1.862648 3.955629 3.960157 0.000000 16 O 2.261973 2.082389 2.068940 3.323436 2.084434 17 O 1.407128 2.082942 3.324306 2.069106 2.083659 18 C 3.059386 4.470356 4.004029 3.429991 3.055224 19 H 2.864988 3.686926 4.203566 3.344619 2.241169 20 H 4.132561 5.394057 5.066117 4.396335 3.816248 21 C 3.393801 4.482987 3.411209 4.039801 3.068177 22 H 4.499599 5.394214 4.389105 5.104197 3.812024 23 H 3.356825 3.694183 3.302814 4.219046 2.262454 16 17 18 19 20 16 O 0.000000 17 O 2.332901 0.000000 18 C 3.539467 2.994663 0.000000 19 H 3.258693 2.303454 1.110416 0.000000 20 H 4.575318 3.957696 1.112121 1.768886 0.000000 21 C 3.002772 3.557395 1.542802 2.188344 2.174373 22 H 3.963942 4.582457 2.173964 2.878547 2.262640 23 H 2.292698 3.271146 2.189017 2.305631 2.898933 21 22 23 21 C 0.000000 22 H 1.111837 0.000000 23 H 1.110831 1.769103 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8007943 1.0055727 0.9517092 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.9966567701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000166 0.000000 0.000168 Rot= 1.000000 -0.000010 -0.000028 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.457804872017E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=6.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.27D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.50D-06 Max=3.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=6.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.15D-07 Max=1.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.99D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000838589 -0.000132396 -0.000073220 2 6 -0.001067694 0.000081366 0.000162798 3 6 -0.008002685 0.000811444 0.004460203 4 6 -0.007385385 -0.000696595 0.003979069 5 1 0.000049112 0.000011495 -0.000092965 6 1 0.000020870 -0.000013499 -0.000068134 7 1 -0.001237003 0.000103920 0.000717039 8 1 -0.001152682 -0.000085299 0.000666420 9 6 0.001819504 -0.000100325 0.000375757 10 6 0.006780394 0.000112579 -0.004674390 11 6 0.006803815 0.000035206 -0.004724843 12 1 0.000200939 -0.000034096 0.000193782 13 1 0.000513126 0.000004608 -0.000337174 14 1 0.000466083 0.000004813 -0.000296496 15 1 -0.000012400 0.000015519 0.000002849 16 8 0.003370522 0.000056733 -0.000878582 17 8 0.003855191 -0.000192476 -0.001510952 18 6 -0.002426214 0.000038851 0.001301410 19 1 -0.000124738 -0.000019687 -0.000485667 20 1 0.000340359 -0.000033502 0.000407382 21 6 -0.002212333 -0.000009276 0.001020253 22 1 0.000353967 -0.000053570 0.000348773 23 1 -0.000114157 0.000094187 -0.000493309 ------------------------------------------------------------------- Cartesian Forces: Max 0.008002685 RMS 0.002238562 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= -0.0000000663 Current lowest Hessian eigenvalue = 0.0000048293 Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003594288 at pt 36 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 = 0.25735 NET REACTION COORDINATE UP TO THIS POINT = 4.11320 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077467 -0.663437 -0.704652 2 6 0 -2.028750 0.795184 -0.643761 3 6 0 -1.328347 1.417489 0.319615 4 6 0 -1.417417 -1.410343 0.196501 5 1 0 -2.611214 -1.104716 -1.542518 6 1 0 -2.523290 1.339509 -1.444095 7 1 0 -1.178899 2.496326 0.320627 8 1 0 -1.342077 -2.492939 0.104555 9 6 0 2.379665 -0.053761 0.397538 10 6 0 0.831252 -0.621285 -1.189142 11 6 0 0.857328 0.722167 -1.124057 12 1 0 3.430837 -0.054707 0.078738 13 1 0 0.327904 -1.362188 -1.770924 14 1 0 0.392360 1.534912 -1.637868 15 1 0 2.203004 -0.106334 1.478454 16 8 0 1.706335 -1.178300 -0.238872 17 8 0 1.743505 1.150835 -0.118525 18 6 0 -0.747753 0.701657 1.503259 19 1 0 0.293437 1.052299 1.666680 20 1 0 -1.316072 1.031040 2.400368 21 6 0 -0.780103 -0.838977 1.428306 22 1 0 -1.338956 -1.230622 2.305793 23 1 0 0.249002 -1.246469 1.525983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460704 0.000000 3 C 2.437325 1.343846 0.000000 4 C 1.343731 2.438056 2.831911 0.000000 5 H 1.087029 2.180974 3.387448 2.131372 0.000000 6 H 2.181129 1.086919 2.131816 3.387653 2.447785 7 H 3.441326 2.132176 1.089140 3.915911 4.300040 8 H 2.131359 3.441402 3.916361 1.089102 2.500144 9 C 4.631691 4.608594 3.989988 4.037148 5.456849 10 C 2.949094 3.237814 3.331188 2.756652 3.494160 11 C 3.272434 2.926682 2.710136 3.386139 3.942511 12 H 5.596934 5.572379 4.987506 5.035591 6.343293 13 H 2.722316 3.388004 3.852288 2.630442 2.959202 14 H 3.435647 2.719783 2.608900 3.913403 3.999772 15 H 4.837225 4.819157 4.016887 4.056019 5.770592 16 O 3.846972 4.243753 4.032284 3.162470 4.510669 17 O 4.270241 3.825215 3.114377 4.080478 5.106745 18 C 2.916589 2.501879 1.500172 2.572277 4.001528 19 H 3.766716 3.285848 2.139656 3.339619 4.836183 20 H 3.618304 3.135325 2.116372 3.290540 4.667462 21 C 2.502694 2.919429 2.573209 1.499991 3.499912 22 H 3.151171 3.644115 3.310212 2.118388 4.055119 23 H 3.275381 3.750239 3.322653 2.138067 4.197217 6 7 8 9 10 6 H 0.000000 7 H 2.501970 0.000000 8 H 4.298980 4.996607 0.000000 9 C 5.419574 4.378612 4.459461 0.000000 10 C 3.893927 4.004949 3.146442 2.288498 0.000000 11 C 3.451393 3.062838 4.084577 2.287974 1.345280 12 H 6.301943 5.274083 5.359696 1.098452 2.947265 13 H 3.941484 4.640386 2.754062 3.259438 1.068067 14 H 2.928607 2.688657 4.718886 3.258243 2.245699 15 H 5.741916 4.421727 4.488995 1.096518 3.043509 16 O 5.067706 4.705369 3.337519 1.457045 1.406786 17 O 4.471943 3.247099 4.779923 1.456733 2.262485 18 C 3.499468 2.192110 3.537659 3.402061 3.390052 19 H 4.206347 2.462691 4.205217 2.680753 3.353483 20 H 4.041339 2.547784 4.205932 4.341266 4.497306 21 C 4.004396 3.536981 2.191740 3.415140 3.081378 22 H 4.697858 4.225712 2.537499 4.342186 4.158805 23 H 4.816041 4.183336 2.470967 2.689919 2.846362 11 12 13 14 15 11 C 0.000000 12 H 2.945029 0.000000 13 H 2.245721 3.841738 0.000000 14 H 1.068060 3.834836 2.900870 0.000000 15 H 3.044720 1.862644 3.956214 3.960250 0.000000 16 O 2.261888 2.082605 2.069075 3.323438 2.084466 17 O 1.407182 2.083106 3.324099 2.069182 2.083735 18 C 3.078879 4.479058 4.017060 3.443958 3.059482 19 H 2.866213 3.686503 4.200960 3.341069 2.241496 20 H 4.152186 5.394623 5.082311 4.413613 3.811488 21 C 3.410705 4.490927 3.425859 4.051104 3.072167 22 H 4.516737 5.393836 4.406286 5.118407 3.807097 23 H 3.356829 3.693087 3.299881 4.215043 2.262806 16 17 18 19 20 16 O 0.000000 17 O 2.332538 0.000000 18 C 3.548493 3.006378 0.000000 19 H 3.256222 2.302035 1.110735 0.000000 20 H 4.580580 3.964869 1.111884 1.768974 0.000000 21 C 3.012806 3.566600 1.542795 2.187747 2.174656 22 H 3.968860 4.588051 2.174231 2.878350 2.263754 23 H 2.289799 3.268793 2.188431 2.303499 2.898457 21 22 23 21 C 0.000000 22 H 1.111614 0.000000 23 H 1.111147 1.769170 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955949 0.9981229 0.9460901 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.5031210399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000192 0.000000 0.000172 Rot= 1.000000 -0.000010 -0.000021 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471894672546E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.27D-04 Max=6.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.21D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.42D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.92D-07 Max=6.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=1.13D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.96D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000856886 -0.000105278 -0.000015155 2 6 -0.001070656 0.000065019 0.000197561 3 6 -0.007149293 0.000599720 0.003930535 4 6 -0.006619561 -0.000510031 0.003532315 5 1 0.000033965 0.000008035 -0.000075382 6 1 0.000004997 -0.000009095 -0.000050735 7 1 -0.001105933 0.000067380 0.000634782 8 1 -0.001029162 -0.000053297 0.000591281 9 6 0.001722344 -0.000089454 0.000313519 10 6 0.006048648 0.000085639 -0.004038518 11 6 0.006043430 0.000030374 -0.004056270 12 1 0.000192139 -0.000031647 0.000193873 13 1 0.000479171 0.000004705 -0.000311777 14 1 0.000437024 0.000003249 -0.000275990 15 1 -0.000025883 0.000014083 -0.000004641 16 8 0.003347682 0.000050925 -0.001019665 17 8 0.003794706 -0.000148313 -0.001572814 18 6 -0.002367418 0.000032332 0.001228863 19 1 -0.000140665 -0.000017305 -0.000415466 20 1 0.000274709 -0.000027324 0.000349118 21 6 -0.002174010 -0.000007071 0.000988907 22 1 0.000290450 -0.000047485 0.000300324 23 1 -0.000129799 0.000084840 -0.000424665 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149293 RMS 0.002017404 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 = 0.000000195 at pt 68 Maximum DWI gradient std dev = 0.003856342 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25734 NET REACTION COORDINATE UP TO THIS POINT = 4.37054 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079526 -0.663594 -0.704686 2 6 0 -2.031294 0.795260 -0.643345 3 6 0 -1.343929 1.418659 0.328179 4 6 0 -1.431865 -1.411333 0.204221 5 1 0 -2.610548 -1.104554 -1.544494 6 1 0 -2.523412 1.339341 -1.445402 7 1 0 -1.207331 2.499182 0.337001 8 1 0 -1.368623 -2.495338 0.119722 9 6 0 2.383544 -0.053956 0.398204 10 6 0 0.844441 -0.621086 -1.197835 11 6 0 0.870488 0.722210 -1.132769 12 1 0 3.436127 -0.055550 0.084028 13 1 0 0.340459 -1.362029 -1.778986 14 1 0 0.403817 1.534943 -1.644994 15 1 0 2.202119 -0.105976 1.478354 16 8 0 1.712124 -1.178233 -0.240729 17 8 0 1.750029 1.150623 -0.121277 18 6 0 -0.753168 0.701665 1.505967 19 1 0 0.290388 1.052095 1.656318 20 1 0 -1.309927 1.030626 2.410162 21 6 0 -0.785093 -0.838931 1.430509 22 1 0 -1.332325 -1.232163 2.314303 23 1 0 0.246219 -1.244560 1.515304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460939 0.000000 3 C 2.437968 1.343487 0.000000 4 C 1.343388 2.438593 2.834069 0.000000 5 H 1.087065 2.181032 3.387895 2.131059 0.000000 6 H 2.181157 1.086968 2.131446 3.388058 2.447456 7 H 3.442236 2.131513 1.089160 3.919206 4.300693 8 H 2.130802 3.442301 3.919621 1.089131 2.499254 9 C 4.637565 4.614844 4.008435 4.054311 5.460658 10 C 2.965566 3.253205 3.358309 2.787798 3.505833 11 C 3.287292 2.943673 2.742818 3.411799 3.952746 12 H 5.604838 5.580828 5.008177 5.054695 6.349392 13 H 2.738295 3.401292 3.874214 2.660202 2.971485 14 H 3.447425 2.734995 2.638476 3.933175 4.007923 15 H 4.838293 4.820333 4.027638 4.066104 5.770314 16 O 3.854441 4.250876 4.050551 3.183863 4.515609 17 O 4.277527 3.833698 3.137903 4.098050 5.111360 18 C 2.917215 2.502380 1.500087 2.572923 4.002200 19 H 3.759577 3.277899 2.137596 3.338146 4.828226 20 H 3.628352 3.146375 2.118107 3.293054 4.678666 21 C 2.503070 2.919669 2.573740 1.499914 3.500498 22 H 3.161625 3.653311 3.312352 2.120013 4.066996 23 H 3.267256 3.742686 3.321230 2.136052 4.188447 6 7 8 9 10 6 H 0.000000 7 H 2.500852 0.000000 8 H 4.299758 5.001845 0.000000 9 C 5.423871 4.406432 4.485159 0.000000 10 C 3.904741 4.037519 3.185346 2.288627 0.000000 11 C 3.463690 3.104059 4.115212 2.288154 1.345123 12 H 6.308802 5.305879 5.388828 1.098472 2.946157 13 H 3.951005 4.667120 2.794718 3.259663 1.068050 14 H 2.940539 2.730176 4.743304 3.258616 2.245565 15 H 5.741771 4.440032 4.506121 1.096515 3.044768 16 O 5.072394 4.730789 3.369821 1.457064 1.406890 17 O 4.477859 3.282470 4.803863 1.456781 2.262304 18 C 3.500139 2.191760 3.538543 3.411313 3.407721 19 H 4.197696 2.465324 4.206867 2.680952 3.354504 20 H 4.053791 2.542672 4.204995 4.343503 4.515207 21 C 4.004683 3.537943 2.191428 3.423754 3.100165 22 H 4.708153 4.224723 2.532413 4.343649 4.176941 23 H 4.807617 4.185309 2.473825 2.689536 2.847404 11 12 13 14 15 11 C 0.000000 12 H 2.944148 0.000000 13 H 2.245569 3.841988 0.000000 14 H 1.068032 3.835895 2.900761 0.000000 15 H 3.045832 1.862650 3.956477 3.960026 0.000000 16 O 2.261807 2.082803 2.069174 3.323395 2.084484 17 O 1.407212 2.083249 3.323899 2.069228 2.083805 18 C 3.098323 4.488371 4.030604 3.458543 3.063783 19 H 2.867812 3.687092 4.199026 3.338364 2.242212 20 H 4.171533 5.395897 5.098778 4.431201 3.807177 21 C 3.427609 4.499488 3.441128 4.062943 3.076190 22 H 4.533681 5.394134 4.423810 5.132943 3.802552 23 H 3.357110 3.692940 3.297731 4.211646 2.263467 16 17 18 19 20 16 O 0.000000 17 O 2.332225 0.000000 18 C 3.558458 3.019185 0.000000 19 H 3.254917 2.302195 1.111042 0.000000 20 H 4.586837 3.973149 1.111650 1.769110 0.000000 21 C 3.023947 3.576759 1.542773 2.187150 2.174951 22 H 3.974892 4.594630 2.174517 2.878189 2.264929 23 H 2.288434 3.267528 2.187842 2.301404 2.898074 21 22 23 21 C 0.000000 22 H 1.111390 0.000000 23 H 1.111454 1.769281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7906813 0.9905177 0.9402993 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.0039571749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000218 0.000000 0.000176 Rot= 1.000000 -0.000009 -0.000013 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.484527920810E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=6.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.35D-06 Max=3.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.74D-07 Max=5.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=1.11D-07 Max=1.01D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=3.22D-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 -0.000881390 -0.000084620 0.000047102 2 6 -0.001078363 0.000053655 0.000235878 3 6 -0.006358991 0.000435849 0.003441980 4 6 -0.005903373 -0.000365706 0.003112176 5 1 0.000019830 0.000005698 -0.000059562 6 1 -0.000008656 -0.000006156 -0.000036186 7 1 -0.000978673 0.000038379 0.000555325 8 1 -0.000909592 -0.000028177 0.000518231 9 6 0.001628794 -0.000079347 0.000258766 10 6 0.005376591 0.000064403 -0.003469402 11 6 0.005357053 0.000024958 -0.003469905 12 1 0.000182553 -0.000029080 0.000191932 13 1 0.000441525 0.000004442 -0.000282806 14 1 0.000404713 0.000002082 -0.000252315 15 1 -0.000036146 0.000012721 -0.000011454 16 8 0.003307388 0.000041236 -0.001124003 17 8 0.003710218 -0.000109079 -0.001600329 18 6 -0.002299907 0.000028005 0.001152387 19 1 -0.000151933 -0.000015416 -0.000350312 20 1 0.000214269 -0.000022257 0.000297398 21 6 -0.002125638 -0.000006125 0.000948425 22 1 0.000230904 -0.000041405 0.000256765 23 1 -0.000141175 0.000075939 -0.000360091 ------------------------------------------------------------------- Cartesian Forces: Max 0.006358991 RMS 0.001816372 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 = 0.000000188 at pt 68 Maximum DWI gradient std dev = 0.004077620 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25734 NET REACTION COORDINATE UP TO THIS POINT = 4.62788 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081897 -0.663720 -0.704563 2 6 0 -2.034162 0.795318 -0.642781 3 6 0 -1.359381 1.419597 0.336544 4 6 0 -1.446225 -1.412116 0.211803 5 1 0 -2.610230 -1.104431 -1.546235 6 1 0 -2.523943 1.339224 -1.446443 7 1 0 -1.235312 2.501559 0.352940 8 1 0 -1.394724 -2.497302 0.134498 9 6 0 2.387641 -0.054149 0.398815 10 6 0 0.857525 -0.620918 -1.206162 11 6 0 0.883517 0.722251 -1.141086 12 1 0 3.441775 -0.056412 0.089840 13 1 0 0.353310 -1.361863 -1.787088 14 1 0 0.415614 1.534944 -1.652213 15 1 0 2.200859 -0.105619 1.478084 16 8 0 1.718496 -1.178176 -0.242974 17 8 0 1.757133 1.150455 -0.124377 18 6 0 -0.759034 0.701670 1.508798 19 1 0 0.286628 1.051900 1.646630 20 1 0 -1.304767 1.030277 2.419540 21 6 0 -0.790531 -0.838881 1.432861 22 1 0 -1.326620 -1.233676 2.322491 23 1 0 0.242761 -1.242671 1.505260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461126 0.000000 3 C 2.438472 1.343179 0.000000 4 C 1.343094 2.439006 2.835789 0.000000 5 H 1.087094 2.181085 3.388244 2.130792 0.000000 6 H 2.181187 1.087010 2.131128 3.388381 2.447213 7 H 3.442966 2.130934 1.089176 3.921895 4.301213 8 H 2.130317 3.443020 3.922266 1.089154 2.498481 9 C 4.643899 4.621565 4.026907 4.071558 5.464891 10 C 2.982220 3.268788 3.385014 2.818490 3.517778 11 C 3.302294 2.960827 2.774937 3.437081 3.963228 12 H 5.613453 5.589996 5.028973 5.073988 6.356245 13 H 2.754904 3.415097 3.896106 2.690058 2.984434 14 H 3.459729 2.750891 2.668158 3.952995 4.016624 15 H 4.839156 4.821323 4.037909 4.075736 5.769810 16 O 3.862735 4.258752 4.069103 3.205778 4.521261 17 O 4.285557 3.843017 3.161889 4.115980 5.116644 18 C 2.917743 2.502801 1.500005 2.573426 4.002769 19 H 3.752516 3.270062 2.135620 3.336598 4.820367 20 H 3.637799 3.156744 2.119770 3.295360 4.689199 21 C 2.503376 2.919849 2.574146 1.499839 3.500976 22 H 3.171490 3.662004 3.314350 2.121592 4.078162 23 H 3.259224 3.735219 3.319703 2.134109 4.179748 6 7 8 9 10 6 H 0.000000 7 H 2.499874 0.000000 8 H 4.300400 5.006170 0.000000 9 C 5.428640 4.433908 4.510560 0.000000 10 C 3.915894 4.069475 3.223478 2.288762 0.000000 11 C 3.476303 3.144437 4.145240 2.288336 1.344996 12 H 6.316467 5.337375 5.417717 1.098484 2.945612 13 H 3.961123 4.693556 2.835019 3.259876 1.068039 14 H 2.953243 2.771378 4.767460 3.258961 2.245438 15 H 5.741444 4.457644 4.522565 1.096522 3.045530 16 O 5.077788 4.756106 3.402164 1.457081 1.406961 17 O 4.484540 3.317836 4.827768 1.456826 2.262148 18 C 3.500689 2.191449 3.539241 3.421241 3.425421 19 H 4.189148 2.468086 4.208363 2.682284 3.355989 20 H 4.065423 2.537780 4.203965 4.346629 4.532953 21 C 4.004903 3.538729 2.191154 3.433051 3.118981 22 H 4.717866 4.223677 2.527588 4.345981 4.194920 23 H 4.799311 4.187099 2.476781 2.690226 2.848915 11 12 13 14 15 11 C 0.000000 12 H 2.943838 0.000000 13 H 2.245432 3.842613 0.000000 14 H 1.068015 3.837293 2.900615 0.000000 15 H 3.046443 1.862664 3.956379 3.959458 0.000000 16 O 2.261729 2.082981 2.069242 3.323324 2.084489 17 O 1.407217 2.083372 3.323713 2.069248 2.083866 18 C 3.117737 4.498325 4.044545 3.473634 3.068163 19 H 2.869897 3.688754 4.197751 3.336516 2.243332 20 H 4.190647 5.397967 5.115395 4.448997 3.803420 21 C 3.444529 4.508700 3.456871 4.075232 3.080282 22 H 4.550464 5.395208 4.441535 5.147709 3.798505 23 H 3.357772 3.693820 3.296359 4.208879 2.264458 16 17 18 19 20 16 O 0.000000 17 O 2.331970 0.000000 18 C 3.569410 3.033111 0.000000 19 H 3.254856 2.304032 1.111336 0.000000 20 H 4.594166 3.982610 1.111421 1.769292 0.000000 21 C 3.036242 3.587902 1.542744 2.186555 2.175253 22 H 3.982138 4.602257 2.174814 2.878057 2.266137 23 H 2.288728 3.267429 2.187252 2.299340 2.897765 21 22 23 21 C 0.000000 22 H 1.111168 0.000000 23 H 1.111747 1.769436 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7860553 0.9827581 0.9343250 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.4986800111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000247 0.000000 0.000182 Rot= 1.000000 -0.000009 -0.000005 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.495829057450E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.25D-04 Max=6.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.09D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.25D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=2.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.57D-07 Max=5.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.09D-07 Max=9.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.91D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=3.16D-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 -0.000911147 -0.000068543 0.000109172 2 6 -0.001089999 0.000045405 0.000274338 3 6 -0.005629242 0.000311278 0.002993376 4 6 -0.005236705 -0.000256220 0.002719736 5 1 0.000006147 0.000004163 -0.000045191 6 1 -0.000020873 -0.000004241 -0.000023808 7 1 -0.000857359 0.000016470 0.000480035 8 1 -0.000795796 -0.000009457 0.000448557 9 6 0.001539423 -0.000069905 0.000210732 10 6 0.004764029 0.000047635 -0.002964286 11 6 0.004739950 0.000019561 -0.002957922 12 1 0.000172269 -0.000026449 0.000187861 13 1 0.000402087 0.000003965 -0.000252159 14 1 0.000370893 0.000001221 -0.000227107 15 1 -0.000043104 0.000011448 -0.000017593 16 8 0.003247253 0.000030243 -0.001192388 17 8 0.003602382 -0.000076111 -0.001596409 18 6 -0.002222653 0.000025200 0.001073392 19 1 -0.000158780 -0.000013883 -0.000290552 20 1 0.000159576 -0.000018029 0.000251913 21 6 -0.002066185 -0.000005674 0.000900515 22 1 0.000176189 -0.000035603 0.000218035 23 1 -0.000148357 0.000067526 -0.000300245 ------------------------------------------------------------------- Cartesian Forces: Max 0.005629242 RMS 0.001633960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000178 at pt 68 Maximum DWI gradient std dev = 0.004240819 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25733 NET REACTION COORDINATE UP TO THIS POINT = 4.88521 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.084643 -0.663821 -0.704250 2 6 0 -2.037409 0.795364 -0.642040 3 6 0 -1.374660 1.420338 0.344671 4 6 0 -1.460451 -1.412723 0.219200 5 1 0 -2.610340 -1.104334 -1.547706 6 1 0 -2.524939 1.339141 -1.447204 7 1 0 -1.262634 2.503491 0.368304 8 1 0 -1.420182 -2.498865 0.148742 9 6 0 2.391978 -0.054339 0.399367 10 6 0 0.870495 -0.620779 -1.214111 11 6 0 0.896420 0.722285 -1.149016 12 1 0 3.447787 -0.057288 0.096161 13 1 0 0.366343 -1.361699 -1.795113 14 1 0 0.427665 1.534921 -1.659435 15 1 0 2.199258 -0.105263 1.477636 16 8 0 1.725477 -1.178136 -0.245602 17 8 0 1.764828 1.150331 -0.127813 18 6 0 -0.765366 0.701675 1.511745 19 1 0 0.282153 1.051704 1.637709 20 1 0 -1.300693 1.029985 2.428481 21 6 0 -0.796434 -0.838830 1.435354 22 1 0 -1.321957 -1.235144 2.330326 23 1 0 0.238623 -1.240807 1.495959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461274 0.000000 3 C 2.438859 1.342917 0.000000 4 C 1.342844 2.439316 2.837135 0.000000 5 H 1.087119 2.181131 3.388505 2.130565 0.000000 6 H 2.181215 1.087046 2.130856 3.388627 2.447032 7 H 3.443535 2.130438 1.089187 3.924040 4.301605 8 H 2.129904 3.443581 3.924362 1.089170 2.497825 9 C 4.650761 4.628822 4.045396 4.088872 5.469623 10 C 2.999109 3.284606 3.411258 2.848660 3.530060 11 C 3.317506 2.978208 2.806454 3.461953 3.974023 12 H 5.622840 5.599941 5.049865 5.093441 6.363923 13 H 2.772066 3.429362 3.917844 2.719786 2.998014 14 H 3.472540 2.767423 2.697767 3.972764 4.025869 15 H 4.839878 4.822188 4.047710 4.084921 5.769148 16 O 3.871936 4.267455 4.087950 3.228189 4.527718 17 O 4.294398 3.853237 3.186303 4.134258 5.122666 18 C 2.918168 2.503130 1.499926 2.573810 4.003229 19 H 3.745601 3.262412 2.133745 3.335002 4.812680 20 H 3.646582 3.166369 2.121347 3.297464 4.698995 21 C 2.503600 2.919961 2.574447 1.499767 3.501342 22 H 3.180684 3.670121 3.316201 2.123104 4.088542 23 H 3.251368 3.727915 3.318108 2.132257 4.171224 6 7 8 9 10 6 H 0.000000 7 H 2.499038 0.000000 8 H 4.300910 5.009650 0.000000 9 C 5.433938 4.460902 4.535536 0.000000 10 C 3.927415 4.100651 3.260641 2.288903 0.000000 11 C 3.489287 3.183781 4.174522 2.288521 1.344891 12 H 6.324985 5.368399 5.446209 1.098488 2.945636 13 H 3.971787 4.719495 2.874612 3.260081 1.068034 14 H 2.966688 2.811932 4.791187 3.259285 2.245318 15 H 5.740995 4.474473 4.538241 1.096539 3.045795 16 O 5.083951 4.781219 3.434385 1.457096 1.407001 17 O 4.492052 3.353013 4.851537 1.456869 2.262013 18 C 3.501119 2.191180 3.539777 3.431875 3.443141 19 H 4.180798 2.470919 4.209693 2.684806 3.358009 20 H 4.076185 2.533179 4.202889 4.350734 4.550556 21 C 4.005050 3.539357 2.190924 3.443061 3.137812 22 H 4.726927 4.222610 2.523083 4.349278 4.212758 23 H 4.791201 4.188692 2.479786 2.692054 2.850996 11 12 13 14 15 11 C 0.000000 12 H 2.944091 0.000000 13 H 2.245310 3.843658 0.000000 14 H 1.068006 3.839060 2.900444 0.000000 15 H 3.046559 1.862686 3.955893 3.958530 0.000000 16 O 2.261657 2.083136 2.069281 3.323239 2.084484 17 O 1.407199 2.083473 3.323544 2.069246 2.083918 18 C 3.137134 4.508943 4.058767 3.489127 3.072671 19 H 2.872573 3.691541 4.197127 3.335541 2.244880 20 H 4.209569 5.400921 5.132047 4.466905 3.800336 21 C 3.461474 4.518591 3.472946 4.087888 3.084490 22 H 4.567116 5.397157 4.459330 5.162619 3.795084 23 H 3.358916 3.695793 3.295767 4.206770 2.265808 16 17 18 19 20 16 O 0.000000 17 O 2.331777 0.000000 18 C 3.581377 3.048167 0.000000 19 H 3.256107 2.307622 1.111613 0.000000 20 H 4.602632 3.993312 1.111201 1.769518 0.000000 21 C 3.049717 3.600044 1.542712 2.185960 2.175558 22 H 3.990678 4.610985 2.175118 2.877944 2.267354 23 H 2.290785 3.268559 2.186660 2.297302 2.897514 21 22 23 21 C 0.000000 22 H 1.110952 0.000000 23 H 1.112026 1.769636 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7817199 0.9748473 0.9281580 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.9869232901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000276 0.000000 0.000189 Rot= 1.000000 -0.000008 0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505917795110E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=6.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.03D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.22D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.42D-07 Max=5.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.07D-07 Max=9.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.10D-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 -0.000944497 -0.000055583 0.000167301 2 6 -0.001104359 0.000038988 0.000309948 3 6 -0.004958074 0.000218326 0.002583729 4 6 -0.004619567 -0.000174839 0.002356092 5 1 -0.000007290 0.000003180 -0.000032159 6 1 -0.000032112 -0.000003010 -0.000013175 7 1 -0.000743522 0.000000948 0.000409901 8 1 -0.000689123 0.000003546 0.000383260 9 6 0.001454526 -0.000061122 0.000168473 10 6 0.004209485 0.000034339 -0.002519176 11 6 0.004186990 0.000014496 -0.002512408 12 1 0.000161412 -0.000023804 0.000181607 13 1 0.000362394 0.000003372 -0.000221341 14 1 0.000336841 0.000000590 -0.000201569 15 1 -0.000046788 0.000010272 -0.000023054 16 8 0.003165808 0.000019658 -0.001226540 17 8 0.003472500 -0.000049791 -0.001564353 18 6 -0.002134799 0.000023302 0.000992812 19 1 -0.000161528 -0.000012538 -0.000236423 20 1 0.000110986 -0.000014479 0.000212251 21 6 -0.001994685 -0.000005187 0.000846469 22 1 0.000126967 -0.000030249 0.000183997 23 1 -0.000151565 0.000059585 -0.000245643 ------------------------------------------------------------------- Cartesian Forces: Max 0.004958074 RMS 0.001468608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 68 Maximum DWI gradient std dev = 0.004328514 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25733 NET REACTION COORDINATE UP TO THIS POINT = 5.14254 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087831 -0.663901 -0.703715 2 6 0 -2.041097 0.795401 -0.641094 3 6 0 -1.389718 1.420913 0.352519 4 6 0 -1.474489 -1.413181 0.226366 5 1 0 -2.610975 -1.104253 -1.548868 6 1 0 -2.526471 1.339083 -1.447664 7 1 0 -1.289095 2.505021 0.382958 8 1 0 -1.444804 -2.500070 0.162322 9 6 0 2.396575 -0.054525 0.399856 10 6 0 0.883341 -0.620666 -1.221673 11 6 0 0.909203 0.722312 -1.156560 12 1 0 3.454167 -0.058169 0.102957 13 1 0 0.379457 -1.361545 -1.802958 14 1 0 0.439892 1.534878 -1.666576 15 1 0 2.197370 -0.104911 1.476998 16 8 0 1.733081 -1.178114 -0.248598 17 8 0 1.773117 1.150249 -0.131563 18 6 0 -0.772168 0.701684 1.514796 19 1 0 0.276974 1.051503 1.629644 20 1 0 -1.297795 1.029743 2.436964 21 6 0 -0.802805 -0.838779 1.437972 22 1 0 -1.318438 -1.236551 2.337781 23 1 0 0.233812 -1.238974 1.487498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461392 0.000000 3 C 2.439148 1.342694 0.000000 4 C 1.342631 2.439542 2.838167 0.000000 5 H 1.087140 2.181169 3.388688 2.130374 0.000000 6 H 2.181240 1.087076 2.130625 3.388805 2.446890 7 H 3.443966 2.130021 1.089192 3.925710 4.301880 8 H 2.129558 3.444004 3.925980 1.089178 2.497284 9 C 4.658230 4.636689 4.063886 4.106237 5.474944 10 C 3.016292 3.300706 3.436993 2.878239 3.542761 11 C 3.332997 2.995884 2.837322 3.486374 3.985210 12 H 5.633061 5.610715 5.070817 5.113017 6.372501 13 H 2.789723 3.444042 3.939306 2.749170 3.012216 14 H 3.485845 2.784555 2.727124 3.992384 4.035673 15 H 4.840551 4.823016 4.057067 4.093679 5.768426 16 O 3.882128 4.277059 4.107086 3.251054 4.535083 17 O 4.304117 3.864424 3.211093 4.152859 5.129503 18 C 2.918490 2.503363 1.499849 2.574094 4.003581 19 H 3.738914 3.255041 2.131988 3.333389 4.805255 20 H 3.654648 3.175194 2.122823 3.299371 4.707998 21 C 2.503737 2.920005 2.574662 1.499696 3.501596 22 H 3.189136 3.677602 3.317900 2.124529 4.098072 23 H 3.243786 3.720859 3.316478 2.130515 4.162989 6 7 8 9 10 6 H 0.000000 7 H 2.498337 0.000000 8 H 4.301296 5.012370 0.000000 9 C 5.439840 4.487284 4.559967 0.000000 10 C 3.939354 4.130888 3.296644 2.289050 0.000000 11 C 3.502714 3.221906 4.202921 2.288708 1.344804 12 H 6.334412 5.398785 5.474151 1.098483 2.946217 13 H 3.982969 4.744747 2.913158 3.260284 1.068032 14 H 2.980867 2.851519 4.814327 3.259593 2.245207 15 H 5.740509 4.490446 4.553087 1.096565 3.045571 16 O 5.090955 4.806027 3.466321 1.457110 1.407011 17 O 4.500471 3.387814 4.875060 1.456910 2.261897 18 C 3.501432 2.190958 3.540177 3.443235 3.460864 19 H 4.172749 2.473765 4.210846 2.688565 3.360630 20 H 4.086034 2.528925 4.201808 4.355894 4.568022 21 C 4.005122 3.539849 2.190738 3.453804 3.156639 22 H 4.735275 4.221558 2.518942 4.353625 4.230467 23 H 4.783379 4.190077 2.482782 2.695074 2.853734 11 12 13 14 15 11 C 0.000000 12 H 2.944890 0.000000 13 H 2.245200 3.845145 0.000000 14 H 1.068003 3.841210 2.900262 0.000000 15 H 3.046195 1.862717 3.955003 3.957233 0.000000 16 O 2.261590 2.083268 2.069294 3.323149 2.084469 17 O 1.407159 2.083555 3.323395 2.069225 2.083959 18 C 3.156513 4.520240 4.073161 3.504915 3.077365 19 H 2.875937 3.695498 4.197149 3.335455 2.246890 20 H 4.228329 5.404839 5.148628 4.484836 3.798046 21 C 3.478444 4.529175 3.489220 4.100824 3.088873 22 H 4.583661 5.400072 4.477073 5.177587 3.792422 23 H 3.360630 3.698911 3.295957 4.205342 2.267548 16 17 18 19 20 16 O 0.000000 17 O 2.331646 0.000000 18 C 3.594366 3.064341 0.000000 19 H 3.258716 2.313017 1.111873 0.000000 20 H 4.612276 4.005291 1.110991 1.769784 0.000000 21 C 3.064373 3.613177 1.542681 2.185366 2.175862 22 H 4.000567 4.620843 2.175424 2.877844 2.268557 23 H 2.294677 3.270964 2.186068 2.295289 2.897306 21 22 23 21 C 0.000000 22 H 1.110746 0.000000 23 H 1.112287 1.769877 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7776794 0.9667915 0.9217933 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.4685059744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000307 0.000000 0.000197 Rot= 1.000000 -0.000007 0.000012 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.514907964533E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.23D-04 Max=6.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.98D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.17D-06 Max=2.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.27D-07 Max=5.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.04D-07 Max=9.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.85D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000979137 -0.000044690 0.000218535 2 6 -0.001119800 0.000033607 0.000340248 3 6 -0.004343947 0.000150350 0.002212208 4 6 -0.004052049 -0.000115656 0.002022256 5 1 -0.000020432 0.000002545 -0.000020468 6 1 -0.000042590 -0.000002204 -0.000004035 7 1 -0.000638247 -0.000009067 0.000345626 8 1 -0.000590582 0.000011649 0.000323095 9 6 0.001374264 -0.000052986 0.000131018 10 6 0.003710442 0.000023782 -0.002129393 11 6 0.003692852 0.000009910 -0.002125622 12 1 0.000150149 -0.000021205 0.000173188 13 1 0.000323661 0.000002725 -0.000191487 14 1 0.000303483 0.000000127 -0.000176572 15 1 -0.000047342 0.000009191 -0.000027808 16 8 0.003062688 0.000010431 -0.001229005 17 8 0.003322520 -0.000029876 -0.001507866 18 6 -0.002036005 0.000021831 0.000911230 19 1 -0.000160599 -0.000011243 -0.000188093 20 1 0.000068719 -0.000011513 0.000177933 21 6 -0.001910658 -0.000004378 0.000787317 22 1 0.000083741 -0.000025430 0.000154384 23 1 -0.000151132 0.000052099 -0.000196690 ------------------------------------------------------------------- Cartesian Forces: Max 0.004343947 RMS 0.001318773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000150 at pt 34 Maximum DWI gradient std dev = 0.004327312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 5.39987 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091533 -0.663962 -0.702933 2 6 0 -2.045289 0.795432 -0.639922 3 6 0 -1.404502 1.421353 0.360045 4 6 0 -1.488287 -1.413517 0.233250 5 1 0 -2.612243 -1.104181 -1.549681 6 1 0 -2.528627 1.339041 -1.447798 7 1 0 -1.314505 2.506199 0.396779 8 1 0 -1.468410 -2.500962 0.175112 9 6 0 2.401455 -0.054706 0.400275 10 6 0 0.896055 -0.620578 -1.228837 11 6 0 0.921866 0.722330 -1.163718 12 1 0 3.460915 -0.059049 0.110168 13 1 0 0.392562 -1.361406 -1.810529 14 1 0 0.452224 1.534818 -1.673556 15 1 0 2.195278 -0.104562 1.476164 16 8 0 1.741312 -1.178111 -0.251936 17 8 0 1.781995 1.150202 -0.135597 18 6 0 -0.779429 0.701697 1.517934 19 1 0 0.271114 1.051293 1.622512 20 1 0 -1.296141 1.029542 2.444968 21 6 0 -0.809633 -0.838727 1.440698 22 1 0 -1.316137 -1.237884 2.344829 23 1 0 0.228352 -1.237180 1.479958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461485 0.000000 3 C 2.439359 1.342505 0.000000 4 C 1.342452 2.439699 2.838940 0.000000 5 H 1.087158 2.181199 3.388807 2.130213 0.000000 6 H 2.181260 1.087102 2.130429 3.388923 2.446774 7 H 3.444279 2.129675 1.089192 3.926972 4.302054 8 H 2.129276 3.444312 3.927192 1.089180 2.496850 9 C 4.666390 4.645242 4.082361 4.123634 5.480957 10 C 3.033832 3.317139 3.462166 2.907153 3.555977 11 C 3.348836 3.013921 2.867486 3.510299 3.996879 12 H 5.644176 5.622371 5.091788 5.132673 6.382056 13 H 2.807832 3.459102 3.960376 2.778011 3.027055 14 H 3.499634 2.802261 2.756055 4.011754 4.046062 15 H 4.841295 4.823922 4.066025 4.102054 5.767775 16 O 3.893385 4.287628 4.126485 3.274314 4.543462 17 O 4.314774 3.876636 3.236193 4.171744 5.137237 18 C 2.918714 2.503504 1.499776 2.574300 4.003831 19 H 3.732545 3.248045 2.130365 3.331790 4.798190 20 H 3.661952 3.183171 2.124185 3.301084 4.716155 21 C 2.503790 2.919983 2.574809 1.499628 3.501747 22 H 3.196792 3.684395 3.319445 2.125852 4.106698 23 H 3.236581 3.714141 3.314848 2.128902 4.155163 6 7 8 9 10 6 H 0.000000 7 H 2.497762 0.000000 8 H 4.301572 5.014427 0.000000 9 C 5.446431 4.512937 4.583745 0.000000 10 C 3.951772 4.160040 3.331308 2.289201 0.000000 11 C 3.516666 3.258634 4.230307 2.288896 1.344733 12 H 6.344803 5.428377 5.501400 1.098470 2.947329 13 H 3.994663 4.769135 2.950352 3.260486 1.068035 14 H 2.995792 2.889845 4.836727 3.259887 2.245104 15 H 5.740107 4.505521 4.567064 1.096600 3.044878 16 O 5.098874 4.830423 3.497802 1.457123 1.406996 17 O 4.509877 3.422055 4.898232 1.456947 2.261796 18 C 3.501638 2.190781 3.540465 3.455334 3.478564 19 H 4.165112 2.476562 4.211820 2.693594 3.363911 20 H 4.094929 2.525060 4.200760 4.362176 4.585353 21 C 4.005125 3.540225 2.190598 3.465293 3.175434 22 H 4.742857 4.220551 2.515198 4.359092 4.248052 23 H 4.775940 4.191249 2.485712 2.699321 2.857200 11 12 13 14 15 11 C 0.000000 12 H 2.946202 0.000000 13 H 2.245102 3.847076 0.000000 14 H 1.068005 3.843736 2.900074 0.000000 15 H 3.045375 1.862754 3.953706 3.955572 0.000000 16 O 2.261529 2.083375 2.069283 3.323061 2.084448 17 O 1.407100 2.083617 3.323266 2.069188 2.083989 18 C 3.175861 4.532224 4.087619 3.520891 3.082318 19 H 2.880065 3.700659 4.197813 3.336266 2.249406 20 H 4.246946 5.409797 5.165037 4.502702 3.796680 21 C 3.495422 4.540461 3.505559 4.113950 3.093501 22 H 4.600108 5.404034 4.494653 5.192532 3.790650 23 H 3.362985 3.703212 3.296923 4.204610 2.269722 16 17 18 19 20 16 O 0.000000 17 O 2.331573 0.000000 18 C 3.608359 3.081593 0.000000 19 H 3.262711 2.320236 1.112113 0.000000 20 H 4.623110 4.018556 1.110795 1.770083 0.000000 21 C 3.080180 3.627269 1.542655 2.184776 2.176162 22 H 4.011827 4.631834 2.175726 2.877748 2.269724 23 H 2.300433 3.274663 2.185477 2.293308 2.897129 21 22 23 21 C 0.000000 22 H 1.110551 0.000000 23 H 1.112528 1.770155 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7739401 0.9586005 0.9152299 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.9434929917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000337 0.000000 0.000205 Rot= 1.000000 -0.000007 0.000019 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522906767647E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.13D-07 Max=5.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.02D-07 Max=9.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-09 Max=3.00D-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 -0.001012323 -0.000035145 0.000260810 2 6 -0.001134252 0.000028793 0.000363486 3 6 -0.003785670 0.000101764 0.001877954 4 6 -0.003534282 -0.000073676 0.001719029 5 1 -0.000033053 0.000002125 -0.000010172 6 1 -0.000052331 -0.000001645 0.000003747 7 1 -0.000542293 -0.000014543 0.000287662 8 1 -0.000500883 0.000015760 0.000268596 9 6 0.001298721 -0.000045562 0.000097470 10 6 0.003263665 0.000015355 -0.001789823 11 6 0.003252170 0.000005844 -0.001790377 12 1 0.000138707 -0.000018695 0.000162703 13 1 0.000286796 0.000002072 -0.000163413 14 1 0.000271482 -0.000000214 -0.000152736 15 1 -0.000045010 0.000008204 -0.000031797 16 8 0.002938666 0.000003054 -0.001203150 17 8 0.003155044 -0.000015685 -0.001430898 18 6 -0.001926596 0.000020451 0.000829071 19 1 -0.000156488 -0.000009901 -0.000145689 20 1 0.000032879 -0.000009069 0.000148443 21 6 -0.001814304 -0.000003175 0.000723933 22 1 0.000046862 -0.000021181 0.000128844 23 1 -0.000147508 0.000045070 -0.000153692 ------------------------------------------------------------------- Cartesian Forces: Max 0.003785670 RMS 0.001183001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000136 at pt 34 Maximum DWI gradient std dev = 0.004231321 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 5.65719 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.095816 -0.664006 -0.701887 2 6 0 -2.050049 0.795460 -0.638508 3 6 0 -1.418963 1.421684 0.367207 4 6 0 -1.501793 -1.413753 0.239806 5 1 0 -2.614258 -1.104114 -1.550104 6 1 0 -2.531501 1.339011 -1.447580 7 1 0 -1.338695 2.507079 0.409660 8 1 0 -1.490839 -2.501592 0.187007 9 6 0 2.406644 -0.054881 0.400614 10 6 0 0.908631 -0.620513 -1.235593 11 6 0 0.934409 0.722337 -1.170486 12 1 0 3.468025 -0.059920 0.117710 13 1 0 0.405581 -1.361286 -1.817747 14 1 0 0.464592 1.534744 -1.680304 15 1 0 2.193088 -0.104219 1.475129 16 8 0 1.750157 -1.178127 -0.255578 17 8 0 1.791442 1.150187 -0.139876 18 6 0 -0.787129 0.701718 1.521137 19 1 0 0.264611 1.051076 1.616373 20 1 0 -1.295774 1.029373 2.452473 21 6 0 -0.816895 -0.838675 1.443505 22 1 0 -1.315097 -1.239131 2.351446 23 1 0 0.222284 -1.235435 1.473395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461559 0.000000 3 C 2.439507 1.342344 0.000000 4 C 1.342300 2.439803 2.839505 0.000000 5 H 1.087175 2.181220 3.388874 2.130078 0.000000 6 H 2.181274 1.087125 2.130264 3.388993 2.446675 7 H 3.444496 2.129394 1.089187 3.927896 4.302145 8 H 2.129049 3.444524 3.928070 1.089175 2.496512 9 C 4.675328 4.654563 4.100808 4.141047 5.487773 10 C 3.051793 3.333958 3.486722 2.935332 3.569809 11 C 3.365086 3.032381 2.896886 3.533679 4.009124 12 H 5.656235 5.634952 5.112734 5.152365 6.392661 13 H 2.826363 3.474517 3.980942 2.806128 3.042564 14 H 3.513900 2.820514 2.784396 4.030772 4.057073 15 H 4.842258 4.825048 4.074651 4.110115 5.767357 16 O 3.905768 4.299214 4.146106 3.297894 4.552955 17 O 4.326422 3.889924 3.261524 4.190864 5.145950 18 C 2.918853 2.503561 1.499706 2.574446 4.003992 19 H 3.726588 3.241524 2.128893 3.330241 4.791587 20 H 3.668459 3.190268 2.125422 3.302606 4.723430 21 C 2.503769 2.919905 2.574903 1.499564 3.501810 22 H 3.203612 3.690466 3.320832 2.127057 4.114382 23 H 3.229857 3.707852 3.313250 2.127436 4.147863 6 7 8 9 10 6 H 0.000000 7 H 2.497300 0.000000 8 H 4.301753 5.015925 0.000000 9 C 5.453808 4.537762 4.606777 0.000000 10 C 3.964742 4.187978 3.364477 2.289356 0.000000 11 C 3.531232 3.293807 4.256564 2.289082 1.344675 12 H 6.356214 5.457039 5.527830 1.098449 2.948930 13 H 4.006878 4.792503 2.985924 3.260686 1.068039 14 H 3.011486 2.926641 4.858247 3.260167 2.245010 15 H 5.739937 4.519689 4.580171 1.096642 3.043747 16 O 5.107783 4.854306 3.528668 1.457135 1.406957 17 O 4.520351 3.455561 4.920946 1.456980 2.261709 18 C 3.501750 2.190647 3.540665 3.468170 3.496206 19 H 4.157998 2.479252 4.212617 2.699910 3.367889 20 H 4.102841 2.521615 4.199774 4.369626 4.602538 21 C 4.005067 3.540506 2.190498 3.477522 3.194151 22 H 4.749636 4.219618 2.511870 4.365724 4.265501 23 H 4.768983 4.192207 2.488522 2.704810 2.861436 11 12 13 14 15 11 C 0.000000 12 H 2.947980 0.000000 13 H 2.245015 3.849431 0.000000 14 H 1.068010 3.846611 2.899890 0.000000 15 H 3.044133 1.862798 3.952016 3.953562 0.000000 16 O 2.261474 2.083459 2.069253 3.322979 2.084421 17 O 1.407024 2.083661 3.323155 2.069138 2.084009 18 C 3.195146 4.544892 4.102034 3.536942 3.087612 19 H 2.885010 3.707043 4.199112 3.337964 2.252483 20 H 4.265422 5.415853 5.181181 4.520413 3.796365 21 C 3.512375 4.552443 3.521837 4.127167 3.098455 22 H 4.616454 5.409101 4.511965 5.207368 3.789897 23 H 3.366022 3.708714 3.298644 4.204572 2.272382 16 17 18 19 20 16 O 0.000000 17 O 2.331552 0.000000 18 C 3.623307 3.099857 0.000000 19 H 3.268087 2.329258 1.112330 0.000000 20 H 4.635115 4.033084 1.110615 1.770406 0.000000 21 C 3.097074 3.642264 1.542635 2.184193 2.176452 22 H 4.024435 4.643932 2.176019 2.877648 2.270835 23 H 2.308036 3.279648 2.184893 2.291368 2.896973 21 22 23 21 C 0.000000 22 H 1.110372 0.000000 23 H 1.112747 1.770460 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7705100 0.9502883 0.9084718 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.4122450117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000367 0.000000 0.000213 Rot= 1.000000 -0.000006 0.000026 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.530014319776E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.99D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.00D-07 Max=9.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.80D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-09 Max=2.95D-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 -0.001041124 -0.000026560 0.000292953 2 6 -0.001145385 0.000024348 0.000378643 3 6 -0.003282206 0.000067989 0.001580049 4 6 -0.003066275 -0.000044769 0.001446851 5 1 -0.000044836 0.000001832 -0.000001323 6 1 -0.000061231 -0.000001219 0.000010198 7 1 -0.000456144 -0.000016500 0.000236250 8 1 -0.000420500 0.000016822 0.000220097 9 6 0.001227948 -0.000038882 0.000067078 10 6 0.002865368 0.000008614 -0.001495272 11 6 0.002859793 0.000002294 -0.001500149 12 1 0.000127358 -0.000016313 0.000150347 13 1 0.000252430 0.000001447 -0.000137642 14 1 0.000241287 -0.000000468 -0.000130472 15 1 -0.000040134 0.000007307 -0.000034934 16 8 0.002795662 -0.000002383 -0.001153015 17 8 0.002973199 -0.000006341 -0.001337602 18 6 -0.001807585 0.000018977 0.000746726 19 1 -0.000149761 -0.000008472 -0.000109280 20 1 0.000003454 -0.000007102 0.000123245 21 6 -0.001706578 -0.000001645 0.000657129 22 1 0.000016497 -0.000017506 0.000106965 23 1 -0.000141236 0.000038530 -0.000116843 ------------------------------------------------------------------- Cartesian Forces: Max 0.003282206 RMS 0.001059962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000124 at pt 34 Maximum DWI gradient std dev = 0.004046870 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 5.91450 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.100748 -0.664036 -0.700566 2 6 0 -2.055435 0.795488 -0.636844 3 6 0 -1.433054 1.421931 0.373964 4 6 0 -1.514963 -1.413910 0.245990 5 1 0 -2.617132 -1.104047 -1.550106 6 1 0 -2.535188 1.338990 -1.446985 7 1 0 -1.361525 2.507716 0.421512 8 1 0 -1.511963 -2.502010 0.197919 9 6 0 2.412171 -0.055049 0.400858 10 6 0 0.921061 -0.620472 -1.241929 11 6 0 0.946828 0.722332 -1.176855 12 1 0 3.475495 -0.060774 0.125467 13 1 0 0.418447 -1.361189 -1.824545 14 1 0 0.476934 1.534657 -1.686749 15 1 0 2.190936 -0.103883 1.473890 16 8 0 1.759591 -1.178159 -0.259475 17 8 0 1.801428 1.150195 -0.144353 18 6 0 -0.795230 0.701747 1.524372 19 1 0 0.257519 1.050859 1.611254 20 1 0 -1.296702 1.029225 2.459461 21 6 0 -0.824551 -0.838621 1.446360 22 1 0 -1.315320 -1.240284 2.357612 23 1 0 0.215667 -1.233749 1.467831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461616 0.000000 3 C 2.439607 1.342208 0.000000 4 C 1.342171 2.439866 2.839908 0.000000 5 H 1.087190 2.181234 3.388901 2.129966 0.000000 6 H 2.181282 1.087146 2.130125 3.389024 2.446586 7 H 3.444636 2.129167 1.089177 3.928549 4.302169 8 H 2.128871 3.444660 3.928681 1.089166 2.496256 9 C 4.685129 4.664734 4.119217 4.158470 5.495503 10 C 3.070228 3.351209 3.510609 2.962712 3.584359 11 C 3.381802 3.051318 2.925460 3.556464 4.022038 12 H 5.669280 5.648494 5.133616 5.172057 6.404379 13 H 2.845294 3.490269 4.000906 2.833368 3.058788 14 H 3.528633 2.839289 2.811992 4.049343 4.068744 15 H 4.843612 4.826565 4.083043 4.117960 5.767356 16 O 3.919324 4.311857 4.165896 3.321713 4.563653 17 O 4.339099 3.904325 3.286999 4.210160 5.155717 18 C 2.918919 2.503549 1.499641 2.574545 4.004078 19 H 3.721128 3.235570 2.127585 3.328772 4.785545 20 H 3.674151 3.196468 2.126524 3.303937 4.729800 21 C 2.503687 2.919781 2.574957 1.499504 3.501800 22 H 3.209581 3.695796 3.322064 2.128133 4.121109 23 H 3.223708 3.702075 3.311715 2.126131 4.141197 6 7 8 9 10 6 H 0.000000 7 H 2.496935 0.000000 8 H 4.301858 5.016969 0.000000 9 C 5.462072 4.561685 4.628999 0.000000 10 C 3.978342 4.214594 3.396020 2.289511 0.000000 11 C 3.546501 3.327291 4.281593 2.289265 1.344627 12 H 6.368693 5.484664 5.553342 1.098421 2.950960 13 H 4.019637 4.814717 3.019655 3.260883 1.068046 14 H 3.027978 2.961679 4.878767 3.260431 2.244926 15 H 5.740177 4.532982 4.592448 1.096689 3.042222 16 O 5.117748 4.877580 3.558771 1.457147 1.406898 17 O 4.531967 3.488171 4.943107 1.457009 2.261632 18 C 3.501784 2.190551 3.540798 3.481731 3.513737 19 H 4.151512 2.481778 4.213249 2.707511 3.372579 20 H 4.109758 2.518605 4.198873 4.378269 4.619552 21 C 4.004961 3.540710 2.190435 3.490477 3.212733 22 H 4.755596 4.218782 2.508964 4.373541 4.282787 23 H 4.762597 4.192955 2.491158 2.711530 2.866441 11 12 13 14 15 11 C 0.000000 12 H 2.950162 0.000000 13 H 2.244938 3.852163 0.000000 14 H 1.068018 3.849791 2.899712 0.000000 15 H 3.042513 1.862845 3.949962 3.951234 0.000000 16 O 2.261424 2.083520 2.069205 3.322904 2.084390 17 O 1.406936 2.083686 3.323060 2.069077 2.084019 18 C 3.214315 4.558230 4.116305 3.552948 3.093344 19 H 2.890783 3.714654 4.201022 3.340513 2.256191 20 H 4.283737 5.423052 5.196972 4.537874 3.797223 21 C 3.529252 4.565107 3.537929 4.140372 3.103830 22 H 4.632671 5.415313 4.528908 5.222004 3.790278 23 H 3.369750 3.715412 3.301075 4.205199 2.275593 16 17 18 19 20 16 O 0.000000 17 O 2.331574 0.000000 18 C 3.639131 3.119035 0.000000 19 H 3.274808 2.340016 1.112524 0.000000 20 H 4.648235 4.048813 1.110453 1.770742 0.000000 21 C 3.114956 3.658076 1.542621 2.183622 2.176729 22 H 4.038327 4.657074 2.176297 2.877536 2.271870 23 H 2.317407 3.285873 2.184320 2.289488 2.896833 21 22 23 21 C 0.000000 22 H 1.110211 0.000000 23 H 1.112942 1.770784 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7673988 0.9418728 0.9015278 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.8754479622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000395 0.000000 0.000221 Rot= 1.000000 -0.000005 0.000032 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.536323378935E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.09D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.87D-07 Max=5.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.81D-08 Max=9.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.77D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-09 Max=2.90D-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 -0.001062755 -0.000018792 0.000314624 2 6 -0.001150776 0.000020238 0.000385304 3 6 -0.002832488 0.000045304 0.001317343 4 6 -0.002647772 -0.000025578 0.001205693 5 1 -0.000055444 0.000001607 0.000006056 6 1 -0.000069081 -0.000000868 0.000015460 7 1 -0.000380035 -0.000015948 0.000191430 8 1 -0.000349667 0.000015768 0.000177735 9 6 0.001161952 -0.000032952 0.000039279 10 6 0.002511502 0.000003215 -0.001240681 11 6 0.002510862 -0.000000762 -0.001249135 12 1 0.000116408 -0.000014088 0.000136402 13 1 0.000220928 0.000000870 -0.000114439 14 1 0.000213187 -0.000000661 -0.000110036 15 1 -0.000033133 0.000006491 -0.000037116 16 8 0.002636588 -0.000006022 -0.001083161 17 8 0.002780538 -0.000000882 -0.001232207 18 6 -0.001680650 0.000017374 0.000664636 19 1 -0.000141027 -0.000006962 -0.000078848 20 1 -0.000019704 -0.000005572 0.000101800 21 6 -0.001589139 0.000000061 0.000587753 22 1 -0.000007378 -0.000014381 0.000088304 23 1 -0.000132914 0.000032540 -0.000086196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832488 RMS 0.000948477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000112 at pt 45 Maximum DWI gradient std dev = 0.003796023 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25731 NET REACTION COORDINATE UP TO THIS POINT = 6.17182 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106382 -0.664050 -0.698967 2 6 0 -2.061499 0.795517 -0.634929 3 6 0 -1.446739 1.422115 0.380283 4 6 0 -1.527763 -1.414007 0.251768 5 1 0 -2.620967 -1.103979 -1.549660 6 1 0 -2.539778 1.338980 -1.445994 7 1 0 -1.382897 2.508164 0.432277 8 1 0 -1.531696 -2.502265 0.207790 9 6 0 2.418070 -0.055209 0.400993 10 6 0 0.933338 -0.620455 -1.247833 11 6 0 0.959113 0.722314 -1.182812 12 1 0 3.483317 -0.061605 0.133299 13 1 0 0.431110 -1.361118 -1.830865 14 1 0 0.489191 1.534556 -1.692828 15 1 0 2.188985 -0.103553 1.472449 16 8 0 1.769574 -1.178207 -0.263567 17 8 0 1.811913 1.150220 -0.148973 18 6 0 -0.803681 0.701785 1.527603 19 1 0 0.249907 1.050650 1.607148 20 1 0 -1.298894 1.029086 2.465916 21 6 0 -0.832546 -0.838565 1.449219 22 1 0 -1.316757 -1.241340 2.363312 23 1 0 0.208573 -1.232129 1.463240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461660 0.000000 3 C 2.439671 1.342092 0.000000 4 C 1.342062 2.439897 2.840188 0.000000 5 H 1.087205 2.181243 3.388900 2.129872 0.000000 6 H 2.181286 1.087165 2.130008 3.389027 2.446504 7 H 3.444718 2.128988 1.089165 3.928994 4.302147 8 H 2.128734 3.444740 3.929088 1.089153 2.496066 9 C 4.695877 4.675832 4.137591 4.175907 5.504258 10 C 3.089183 3.368928 3.533783 2.989238 3.599719 11 C 3.399025 3.070770 2.953153 3.578608 4.035703 12 H 5.683339 5.663022 5.154404 5.191720 6.417257 13 H 2.864605 3.506342 4.020184 2.859605 3.075772 14 H 3.543816 2.858557 2.838707 4.067380 4.081109 15 H 4.845553 4.828663 4.091330 4.125720 5.767984 16 O 3.934078 4.325577 4.185796 3.345685 4.575631 17 O 4.352828 3.919858 3.312530 4.229574 5.166601 18 C 2.918930 2.503485 1.499581 2.574612 4.004105 19 H 3.716243 3.230263 2.126450 3.327417 4.780145 20 H 3.679025 3.201775 2.127485 3.305077 4.735260 21 C 2.503561 2.919627 2.574982 1.499450 3.501738 22 H 3.214704 3.700389 3.323145 2.129074 4.126885 23 H 3.218209 3.696876 3.310267 2.124996 4.135249 6 7 8 9 10 6 H 0.000000 7 H 2.496651 0.000000 8 H 4.301905 5.017662 0.000000 9 C 5.471323 4.584671 4.650383 0.000000 10 C 3.992641 4.239808 3.425849 2.289663 0.000000 11 C 3.562552 3.358986 4.305324 2.289440 1.344589 12 H 6.382278 5.511184 5.577879 1.098387 2.953343 13 H 4.032968 4.835678 3.051383 3.261072 1.068055 14 H 3.045296 2.994779 4.898189 3.260677 2.244852 15 H 5.741028 4.545478 4.603982 1.096739 3.040357 16 O 5.128828 4.900164 3.587993 1.457159 1.406825 17 O 4.544789 3.519756 4.964640 1.457034 2.261565 18 C 3.501761 2.190488 3.540882 3.495993 3.531090 19 H 4.145739 2.484093 4.213730 2.716369 3.377956 20 H 4.115685 2.516032 4.198067 4.388099 4.636353 21 C 4.004822 3.540855 2.190400 3.504130 3.231100 22 H 4.760739 4.218062 2.506473 4.382526 4.299860 23 H 4.756856 4.193502 2.493579 2.719445 2.872167 11 12 13 14 15 11 C 0.000000 12 H 2.952674 0.000000 13 H 2.244871 3.855209 0.000000 14 H 1.068027 3.853214 2.899545 0.000000 15 H 3.040568 1.862896 3.947591 3.948630 0.000000 16 O 2.261379 2.083559 2.069145 3.322838 2.084356 17 O 1.406839 2.083696 3.322980 2.069008 2.084021 18 C 3.233298 4.572221 4.130325 3.568782 3.099622 19 H 2.897353 3.723477 4.203497 3.343839 2.260608 20 H 4.301850 5.431413 5.212323 4.554986 3.799361 21 C 3.545980 4.578426 3.553707 4.153451 3.109731 22 H 4.648711 5.422679 4.545383 5.236346 3.791889 23 H 3.374129 3.723280 3.304131 4.206431 2.279429 16 17 18 19 20 16 O 0.000000 17 O 2.331630 0.000000 18 C 3.655722 3.139002 0.000000 19 H 3.282799 2.352390 1.112692 0.000000 20 H 4.662372 4.065641 1.110312 1.771082 0.000000 21 C 3.133691 3.674595 1.542613 2.183067 2.176987 22 H 4.053384 4.671158 2.176555 2.877402 2.272813 23 H 2.328410 3.293253 2.183764 2.287684 2.896706 21 22 23 21 C 0.000000 22 H 1.110070 0.000000 23 H 1.113112 1.771115 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7646185 0.9333759 0.8944115 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.3341182021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000420 0.000000 0.000226 Rot= 1.000000 -0.000005 0.000036 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.541919200173E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.76D-07 Max=5.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.61D-08 Max=8.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.74D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001074893 -0.000011888 0.000326195 2 6 -0.001148288 0.000016533 0.000383764 3 6 -0.002435114 0.000030694 0.001088403 4 6 -0.002278018 -0.000013383 0.000994956 5 1 -0.000064568 0.000001423 0.000011990 6 1 -0.000075671 -0.000000561 0.000019533 7 1 -0.000313952 -0.000013835 0.000153057 8 1 -0.000288370 0.000013462 0.000141455 9 6 0.001100681 -0.000027737 0.000013685 10 6 0.002197903 -0.000001105 -0.001021257 11 6 0.002200908 -0.000003360 -0.001032268 12 1 0.000106162 -0.000012041 0.000121230 13 1 0.000192443 0.000000355 -0.000093874 14 1 0.000187341 -0.000000808 -0.000091545 15 1 -0.000024494 0.000005745 -0.000038251 16 8 0.002465144 -0.000008158 -0.000998428 17 8 0.002580878 0.000001639 -0.001118880 18 6 -0.001547941 0.000015700 0.000583391 19 1 -0.000130898 -0.000005415 -0.000054255 20 1 -0.000036883 -0.000004438 0.000083593 21 6 -0.001464221 0.000001754 0.000516725 22 1 -0.000024995 -0.000011748 0.000072421 23 1 -0.000123153 0.000027171 -0.000061641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002580878 RMS 0.000847509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.003513628 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25731 NET REACTION COORDINATE UP TO THIS POINT = 6.42913 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112762 -0.664050 -0.697098 2 6 0 -2.068280 0.795550 -0.632771 3 6 0 -1.459998 1.422257 0.386140 4 6 0 -1.540176 -1.414058 0.257113 5 1 0 -2.625851 -1.103907 -1.548749 6 1 0 -2.545348 1.338979 -1.444596 7 1 0 -1.402767 2.508473 0.441927 8 1 0 -1.550007 -2.502399 0.216596 9 6 0 2.424375 -0.055361 0.400999 10 6 0 0.945451 -0.620460 -1.253289 11 6 0 0.971253 0.722280 -1.188340 12 1 0 3.491491 -0.062405 0.141039 13 1 0 0.443526 -1.361077 -1.836658 14 1 0 0.501307 1.534443 -1.698481 15 1 0 2.187421 -0.103232 1.470816 16 8 0 1.780055 -1.178267 -0.267789 17 8 0 1.822849 1.150255 -0.153677 18 6 0 -0.812418 0.701831 1.530782 19 1 0 0.241856 1.050461 1.604002 20 1 0 -1.302270 1.028942 2.471829 21 6 0 -0.840809 -0.838506 1.452031 22 1 0 -1.319310 -1.242299 2.368533 23 1 0 0.201092 -1.230582 1.459549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461693 0.000000 3 C 2.439709 1.341994 0.000000 4 C 1.341970 2.439908 2.840380 0.000000 5 H 1.087219 2.181247 3.388881 2.129793 0.000000 6 H 2.181286 1.087184 2.129909 3.389011 2.446430 7 H 3.444760 2.128846 1.089152 3.929285 4.302094 8 H 2.128628 3.444779 3.929348 1.089140 2.495929 9 C 4.707646 4.687929 4.155951 4.193379 5.514140 10 C 3.108684 3.387137 3.556206 3.014872 3.615966 11 C 3.416779 3.090758 2.979921 3.600076 4.050186 12 H 5.698430 5.678549 5.175088 5.211345 6.431328 13 H 2.884277 3.522719 4.038710 2.884747 3.093558 14 H 3.559423 2.878277 2.864428 4.084808 4.094194 15 H 4.848293 4.831550 4.099671 4.133560 5.769463 16 O 3.950032 4.340374 4.205745 3.369726 4.588943 17 O 4.367613 3.936525 3.338034 4.249046 5.178649 18 C 2.918900 2.503385 1.499526 2.574656 4.004091 19 H 3.711986 3.225657 2.125495 3.326200 4.775447 20 H 3.683099 3.206210 2.128303 3.306027 4.739827 21 C 2.503408 2.919455 2.574989 1.499401 3.501641 22 H 3.219011 3.704269 3.324084 2.129877 4.131743 23 H 3.213410 3.692298 3.308925 2.124037 4.130074 6 7 8 9 10 6 H 0.000000 7 H 2.496432 0.000000 8 H 4.301912 5.018096 0.000000 9 C 5.481656 4.606727 4.670944 0.000000 10 C 4.007702 4.263579 3.453921 2.289808 0.000000 11 C 3.579451 3.388838 4.327719 2.289604 1.344558 12 H 6.396995 5.536579 5.601428 1.098347 2.955994 13 H 4.046898 4.855323 3.081014 3.261252 1.068064 14 H 3.063457 3.025819 4.916453 3.260902 2.244787 15 H 5.742708 4.557309 4.614915 1.096790 3.038217 16 O 5.141061 4.922002 3.616251 1.457169 1.406742 17 O 4.558863 3.550225 4.985494 1.457055 2.261505 18 C 3.501696 2.190450 3.540935 3.510922 3.548184 19 H 4.140736 2.486162 4.214082 2.726435 3.383953 20 H 4.120649 2.513884 4.197359 4.399084 4.652879 21 C 4.004664 3.540956 2.190389 3.518439 3.249158 22 H 4.765093 4.217471 2.504377 4.392629 4.316644 23 H 4.751803 4.193859 2.495756 2.728490 2.878508 11 12 13 14 15 11 C 0.000000 12 H 2.955432 0.000000 13 H 2.244813 3.858487 0.000000 14 H 1.068036 3.856807 2.899390 0.000000 15 H 3.038362 1.862948 3.944962 3.945808 0.000000 16 O 2.261339 2.083579 2.069077 3.322780 2.084321 17 O 1.406736 2.083691 3.322912 2.068935 2.084015 18 C 3.252003 4.586837 4.143988 3.584307 3.106567 19 H 2.904634 3.733479 4.206463 3.347828 2.265827 20 H 4.319697 5.440935 5.227147 4.571642 3.802866 21 C 3.562468 4.592370 3.569044 4.166280 3.116273 22 H 4.664503 5.431178 4.561286 5.250290 3.794804 23 H 3.379073 3.732269 3.307686 4.208164 2.283976 16 17 18 19 20 16 O 0.000000 17 O 2.331709 0.000000 18 C 3.672947 3.159607 0.000000 19 H 3.291943 2.366207 1.112833 0.000000 20 H 4.677393 4.083426 1.110192 1.771415 0.000000 21 C 3.153117 3.691686 1.542610 2.182534 2.177222 22 H 4.069442 4.686046 2.176789 2.877238 2.273653 23 H 2.340845 3.301663 2.183231 2.285977 2.896595 21 22 23 21 C 0.000000 22 H 1.109950 0.000000 23 H 1.113256 1.771444 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621832 0.9248223 0.8871401 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.7895740580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000441 0.000000 0.000228 Rot= 1.000000 -0.000004 0.000039 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.546879501090E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=6.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.66D-07 Max=4.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.42D-08 Max=8.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.71D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.82D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001075992 -0.000005958 0.000328618 2 6 -0.001136350 0.000013332 0.000374812 3 6 -0.002088095 0.000021748 0.000891310 4 6 -0.001955498 -0.000006023 0.000813400 5 1 -0.000071971 0.000001267 0.000016556 6 1 -0.000080793 -0.000000291 0.000022482 7 1 -0.000257632 -0.000010976 0.000120819 8 1 -0.000236360 0.000010639 0.000111031 9 6 0.001043965 -0.000023205 -0.000009891 10 6 0.001920500 -0.000004556 -0.000832568 11 6 0.001925855 -0.000005530 -0.000845106 12 1 0.000096882 -0.000010161 0.000105244 13 1 0.000166949 -0.000000089 -0.000075865 14 1 0.000163793 -0.000000924 -0.000075018 15 1 -0.000014739 0.000005043 -0.000038268 16 8 0.002285507 -0.000009151 -0.000903682 17 8 0.002378161 0.000002125 -0.001001638 18 6 -0.001411940 0.000014059 0.000503721 19 1 -0.000119940 -0.000003894 -0.000035221 20 1 -0.000048526 -0.000003648 0.000068160 21 6 -0.001334456 0.000003295 0.000445092 22 1 -0.000036792 -0.000009593 0.000058895 23 1 -0.000112528 0.000022489 -0.000042884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378161 RMS 0.000756153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 45 Maximum DWI gradient std dev = 0.003240816 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 6.68645 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119915 -0.664036 -0.694974 2 6 0 -2.075801 0.795588 -0.630387 3 6 0 -1.472827 1.422371 0.391518 4 6 0 -1.552205 -1.414075 0.262011 5 1 0 -2.631850 -1.103832 -1.547369 6 1 0 -2.551956 1.338989 -1.442790 7 1 0 -1.421148 2.508685 0.450465 8 1 0 -1.566924 -2.502451 0.224347 9 6 0 2.431128 -0.055504 0.400854 10 6 0 0.957389 -0.620490 -1.258279 11 6 0 0.983233 0.722230 -1.193418 12 1 0 3.500020 -0.063166 0.148502 13 1 0 0.455659 -1.361067 -1.841884 14 1 0 0.513231 1.534315 -1.703653 15 1 0 2.186451 -0.102921 1.469002 16 8 0 1.790974 -1.178336 -0.272067 17 8 0 1.834179 1.150293 -0.158400 18 6 0 -0.821366 0.701886 1.533855 19 1 0 0.233456 1.050306 1.601717 20 1 0 -1.306709 1.028783 2.477196 21 6 0 -0.849261 -0.838442 1.454735 22 1 0 -1.322827 -1.243167 2.373268 23 1 0 0.193322 -1.229109 1.456629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461718 0.000000 3 C 2.439730 1.341911 0.000000 4 C 1.341892 2.439906 2.840511 0.000000 5 H 1.087233 2.181248 3.388852 2.129728 0.000000 6 H 2.181283 1.087201 2.129826 3.388984 2.446363 7 H 3.444773 2.128735 1.089139 3.929471 4.302025 8 H 2.128548 3.444791 3.929507 1.089126 2.495832 9 C 4.720502 4.701087 4.174335 4.210930 5.525243 10 C 3.128739 3.405842 3.577857 3.039592 3.633157 11 C 3.435069 3.111281 3.005736 3.620845 4.065538 12 H 5.714557 5.695077 5.195680 5.230948 6.446611 13 H 2.904279 3.539374 4.056436 2.908729 3.112173 14 H 3.575421 2.898396 2.889065 4.101568 4.108013 15 H 4.852054 4.835446 4.108261 4.141678 5.772030 16 O 3.967166 4.356228 4.225686 3.393768 4.603620 17 O 4.383441 3.954305 3.363440 4.268527 5.191890 18 C 2.918844 2.503264 1.499478 2.574685 4.004049 19 H 3.708384 3.221776 2.124716 3.325143 4.771481 20 H 3.686407 3.209821 2.128981 3.306791 4.743539 21 C 2.503244 2.919279 2.574984 1.499358 3.501526 22 H 3.222553 3.707484 3.324895 2.130546 4.135740 23 H 3.209325 3.688354 3.307698 2.123250 4.125687 6 7 8 9 10 6 H 0.000000 7 H 2.496264 0.000000 8 H 4.301893 5.018352 0.000000 9 C 5.493155 4.627911 4.690749 0.000000 10 C 4.023568 4.285905 3.480246 2.289943 0.000000 11 C 3.597240 3.416844 4.348784 2.289754 1.344533 12 H 6.412851 5.560890 5.624036 1.098303 2.958820 13 H 4.061443 4.873628 3.108522 3.261418 1.068074 14 H 3.082461 3.054741 4.933528 3.261105 2.244730 15 H 5.745445 4.568662 4.625444 1.096840 3.035874 16 O 5.154470 4.943067 3.643513 1.457179 1.406653 17 O 4.574215 3.579539 5.005650 1.457072 2.261452 18 C 3.501608 2.190432 3.540966 3.526479 3.564921 19 H 4.136530 2.487964 4.214333 2.737636 3.390459 20 H 4.124701 2.512139 4.196743 4.411156 4.669048 21 C 4.004501 3.541027 2.190393 3.533357 3.266793 22 H 4.768709 4.217017 2.502646 4.403764 4.333041 23 H 4.747453 4.194041 2.497676 2.738573 2.885297 11 12 13 14 15 11 C 0.000000 12 H 2.958346 0.000000 13 H 2.244764 3.861906 0.000000 14 H 1.068047 3.860483 2.899251 0.000000 15 H 3.035966 1.862999 3.942149 3.942835 0.000000 16 O 2.261302 2.083583 2.069005 3.322731 2.084284 17 O 1.406631 2.083674 3.322855 2.068861 2.084006 18 C 3.270322 4.602052 4.157185 3.599381 3.114303 19 H 2.912486 3.744608 4.209808 3.352314 2.271945 20 H 4.337189 5.451588 5.241352 4.587727 3.807804 21 C 3.578609 4.606901 3.583804 4.178729 3.123578 22 H 4.679951 5.440757 4.576507 5.263724 3.799064 23 H 3.384439 3.742308 3.311559 4.210253 2.289326 16 17 18 19 20 16 O 0.000000 17 O 2.331802 0.000000 18 C 3.690652 3.180679 0.000000 19 H 3.302087 2.381244 1.112948 0.000000 20 H 4.693129 4.101988 1.110095 1.771732 0.000000 21 C 3.173045 3.709194 1.542611 2.182029 2.177432 22 H 4.086289 4.701561 2.176995 2.877035 2.274383 23 H 2.354455 3.310934 2.182728 2.284381 2.896502 21 22 23 21 C 0.000000 22 H 1.109851 0.000000 23 H 1.113375 1.771760 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7601089 0.9162386 0.8797339 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.2433809369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000457 0.000000 0.000227 Rot= 1.000000 -0.000004 0.000040 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551274578657E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.22D-08 Max=8.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.69D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.78D-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 -0.001065375 -0.000001128 0.000323197 2 6 -0.001114142 0.000010722 0.000359559 3 6 -0.001788732 0.000016561 0.000723781 4 6 -0.001677913 -0.000001797 0.000659208 5 1 -0.000077529 0.000001133 0.000019881 6 1 -0.000084313 -0.000000063 0.000024402 7 1 -0.000210514 -0.000008011 0.000094227 8 1 -0.000193087 0.000007856 0.000086042 9 6 0.000991552 -0.000019261 -0.000031528 10 6 0.001675363 -0.000007288 -0.000670558 11 6 0.001681997 -0.000007308 -0.000683796 12 1 0.000088767 -0.000008480 0.000088918 13 1 0.000144296 -0.000000463 -0.000060229 14 1 0.000142518 -0.000001016 -0.000060398 15 1 -0.000004407 0.000004399 -0.000037169 16 8 0.002102065 -0.000009386 -0.000803585 17 8 0.002176190 0.000001336 -0.000884090 18 6 -0.001275274 0.000012559 0.000426466 19 1 -0.000108655 -0.000002462 -0.000021301 20 1 -0.000055236 -0.000003152 0.000055083 21 6 -0.001202644 0.000004565 0.000373971 22 1 -0.000043392 -0.000007846 0.000047374 23 1 -0.000101535 0.000018531 -0.000029454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002176190 RMS 0.000673624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000087 at pt 45 Maximum DWI gradient std dev = 0.003008999 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 6.94377 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127853 -0.664008 -0.692616 2 6 0 -2.084069 0.795633 -0.627801 3 6 0 -1.485245 1.422470 0.396414 4 6 0 -1.563871 -1.414068 0.266461 5 1 0 -2.639011 -1.103752 -1.545523 6 1 0 -2.559635 1.339010 -1.440588 7 1 0 -1.438112 2.508836 0.457932 8 1 0 -1.582536 -2.502447 0.231087 9 6 0 2.438373 -0.055638 0.400535 10 6 0 0.969137 -0.620542 -1.262782 11 6 0 0.995034 0.722162 -1.198023 12 1 0 3.508912 -0.063882 0.155492 13 1 0 0.467475 -1.361090 -1.846502 14 1 0 0.524912 1.534171 -1.708291 15 1 0 2.186291 -0.102621 1.467027 16 8 0 1.802267 -1.178413 -0.276329 17 8 0 1.845844 1.150327 -0.163076 18 6 0 -0.830445 0.701949 1.536763 19 1 0 0.224807 1.050198 1.600145 20 1 0 -1.312044 1.028595 2.482018 21 6 0 -0.857810 -0.838373 1.457266 22 1 0 -1.327107 -1.243956 2.377515 23 1 0 0.185371 -1.227704 1.454300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461735 0.000000 3 C 2.439739 1.341839 0.000000 4 C 1.341825 2.439895 2.840602 0.000000 5 H 1.087247 2.181247 3.388819 2.129673 0.000000 6 H 2.181279 1.087219 2.129755 3.388953 2.446303 7 H 3.444771 2.128648 1.089127 3.929587 4.301951 8 H 2.128487 3.444787 3.929602 1.089114 2.495762 9 C 4.734502 4.715360 4.192804 4.228625 5.537645 10 C 3.149337 3.425028 3.598725 3.063397 3.651323 11 C 3.453885 3.132320 3.030585 3.640905 4.081788 12 H 5.731715 5.712596 5.216214 5.250566 6.463105 13 H 2.924568 3.556271 4.073328 2.931516 3.131623 14 H 3.591761 2.918849 2.912558 4.117617 4.122564 15 H 4.857062 4.840572 4.117316 4.150297 5.775920 16 O 3.985442 4.373100 4.245576 3.417754 4.619673 17 O 4.400283 3.973159 3.388694 4.287981 5.206338 18 C 2.918774 2.503136 1.499436 2.574706 4.003992 19 H 3.705437 3.218611 2.124107 3.324258 4.768247 20 H 3.689004 3.212673 2.129525 3.307372 4.746454 21 C 2.503079 2.919108 2.574974 1.499321 3.501406 22 H 3.225405 3.710099 3.325597 2.131089 4.138958 23 H 3.205933 3.685023 3.306585 2.122626 4.122067 6 7 8 9 10 6 H 0.000000 7 H 2.496134 0.000000 8 H 4.301861 5.018494 0.000000 9 C 5.505894 4.648329 4.709914 0.000000 10 C 4.040259 4.306822 3.504888 2.290064 0.000000 11 C 3.615939 3.443050 4.368560 2.289888 1.344514 12 H 6.429840 5.584209 5.645808 1.098256 2.961727 13 H 4.076604 4.890604 3.133945 3.261567 1.068085 14 H 3.102287 3.081551 4.949425 3.261284 2.244683 15 H 5.749465 4.579769 4.635813 1.096886 3.033408 16 O 5.169053 4.963366 3.669799 1.457188 1.406562 17 O 4.590848 3.607709 5.025128 1.457087 2.261404 18 C 3.501509 2.190428 3.540987 3.542616 3.581192 19 H 4.133109 2.489493 4.214510 2.749876 3.397316 20 H 4.127914 2.510763 4.196202 4.424224 4.684759 21 C 4.004343 3.541077 2.190408 3.548828 3.283877 22 H 4.771661 4.216701 2.501239 4.415811 4.348924 23 H 4.743781 4.194065 2.499343 2.749578 2.892312 11 12 13 14 15 11 C 0.000000 12 H 2.961325 0.000000 13 H 2.244723 3.865368 0.000000 14 H 1.068057 3.864157 2.899127 0.000000 15 H 3.033456 1.863049 3.939232 3.939786 0.000000 16 O 2.261268 2.083575 2.068934 3.322689 2.084249 17 O 1.406527 2.083647 3.322806 2.068788 2.083992 18 C 3.288136 4.617838 4.169798 3.613857 3.122962 19 H 2.920720 3.756800 4.213381 3.357088 2.279064 20 H 4.354217 5.463318 5.254842 4.603119 3.814210 21 C 3.594281 4.621982 3.597846 4.190660 3.131769 22 H 4.694936 5.451334 4.590921 5.276530 3.804681 23 H 3.390037 3.753306 3.315520 4.212508 2.295572 16 17 18 19 20 16 O 0.000000 17 O 2.331900 0.000000 18 C 3.708671 3.202034 0.000000 19 H 3.313042 2.397235 1.113037 0.000000 20 H 4.709383 4.121116 1.110018 1.772026 0.000000 21 C 3.193273 3.726954 1.542615 2.181553 2.177616 22 H 4.103677 4.717501 2.177173 2.876783 2.275002 23 H 2.368936 3.320860 2.182257 2.282907 2.896436 21 22 23 21 C 0.000000 22 H 1.109772 0.000000 23 H 1.113470 1.772055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7584140 0.9076518 0.8722146 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.6972837322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000469 0.000000 0.000222 Rot= 1.000000 -0.000004 0.000039 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.555167631467E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.48D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=9.04D-08 Max=8.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.66D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.57D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001043417 0.000002536 0.000311517 2 6 -0.001081808 0.000008761 0.000339368 3 6 -0.001533357 0.000013679 0.000582991 4 6 -0.001441907 0.000000548 0.000529965 5 1 -0.000081235 0.000001021 0.000022130 6 1 -0.000086204 0.000000117 0.000025428 7 1 -0.000171842 -0.000005364 0.000072704 8 1 -0.000157834 0.000005473 0.000065965 9 6 0.000942982 -0.000015843 -0.000051122 10 6 0.001458819 -0.000009425 -0.000531587 11 6 0.001465990 -0.000008721 -0.000544940 12 1 0.000081898 -0.000006973 0.000072708 13 1 0.000124266 -0.000000767 -0.000046734 14 1 0.000123412 -0.000001094 -0.000047561 15 1 0.000005990 0.000003786 -0.000035017 16 8 0.001919065 -0.000009200 -0.000702302 17 8 0.001978582 -0.000000083 -0.000769483 18 6 -0.001140533 0.000011261 0.000352508 19 1 -0.000097433 -0.000001172 -0.000011898 20 1 -0.000057744 -0.000002887 0.000044018 21 6 -0.001071547 0.000005503 0.000304508 22 1 -0.000045570 -0.000006460 0.000037551 23 1 -0.000090573 0.000015303 -0.000020717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001978582 RMS 0.000599225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000081 at pt 45 Maximum DWI gradient std dev = 0.002820285 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 7.20109 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136573 -0.663967 -0.690054 2 6 0 -2.093077 0.795686 -0.625042 3 6 0 -1.497285 1.422564 0.400836 4 6 0 -1.575218 -1.414042 0.270471 5 1 0 -2.647359 -1.103666 -1.543224 6 1 0 -2.568399 1.339044 -1.438008 7 1 0 -1.453783 2.508953 0.464391 8 1 0 -1.596983 -2.502409 0.236889 9 6 0 2.446158 -0.055762 0.400018 10 6 0 0.980677 -0.620619 -1.266772 11 6 0 1.006636 0.722074 -1.202128 12 1 0 3.518184 -0.064545 0.161808 13 1 0 0.478940 -1.361149 -1.850471 14 1 0 0.536304 1.534009 -1.712342 15 1 0 2.187164 -0.102334 1.464915 16 8 0 1.813869 -1.178496 -0.280500 17 8 0 1.857784 1.150354 -0.167642 18 6 0 -0.839568 0.702020 1.539443 19 1 0 0.216009 1.050152 1.599102 20 1 0 -1.318075 1.028366 2.486303 21 6 0 -0.866362 -0.838297 1.459550 22 1 0 -1.331909 -1.244682 2.381276 23 1 0 0.177351 -1.226357 1.452337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461747 0.000000 3 C 2.439741 1.341778 0.000000 4 C 1.341768 2.439881 2.840669 0.000000 5 H 1.087262 2.181244 3.388787 2.129627 0.000000 6 H 2.181274 1.087236 2.129696 3.388921 2.446250 7 H 3.444759 2.128578 1.089116 3.929662 4.301879 8 H 2.128439 3.444774 3.929660 1.089103 2.495711 9 C 4.749694 4.730789 4.211436 4.246548 5.551415 10 C 3.170447 3.444663 3.618814 3.086298 3.670478 11 C 3.473197 3.153834 3.054472 3.660261 4.098946 12 H 5.749892 5.731089 5.236751 5.270265 6.480805 13 H 2.945087 3.573357 4.089364 2.953093 3.151895 14 H 3.608385 2.939555 2.934864 4.132926 4.137831 15 H 4.863540 4.847145 4.127074 4.159662 5.781365 16 O 4.004806 4.390937 4.265381 3.441651 4.637092 17 O 4.418095 3.993032 3.413760 4.307385 5.221987 18 C 2.918698 2.503009 1.499400 2.574721 4.003929 19 H 3.703117 3.216123 2.123655 3.323553 4.765713 20 H 3.690957 3.214846 2.129948 3.307777 4.748646 21 C 2.502923 2.918948 2.574962 1.499289 3.501289 22 H 3.227658 3.712200 3.326212 2.131520 4.141496 23 H 3.203181 3.682255 3.305577 2.122152 4.119153 6 7 8 9 10 6 H 0.000000 7 H 2.496033 0.000000 8 H 4.301824 5.018567 0.000000 9 C 5.519928 4.668131 4.728602 0.000000 10 C 4.057776 4.326401 3.527954 2.290172 0.000000 11 C 3.635542 3.467547 4.387128 2.290005 1.344499 12 H 6.447943 5.606684 5.666899 1.098208 2.964625 13 H 4.092364 4.906291 3.157373 3.261699 1.068095 14 H 3.122891 3.106305 4.964181 3.261439 2.244644 15 H 5.754990 4.590899 4.646307 1.096928 3.030898 16 O 5.184795 4.982940 3.695179 1.457197 1.406473 17 O 4.608745 3.634795 5.043980 1.457099 2.261360 18 C 3.501409 2.190434 3.541001 3.559286 3.596875 19 H 4.130426 2.490758 4.214647 2.763044 3.404325 20 H 4.130380 2.509717 4.195715 4.438172 4.699892 21 C 4.004196 3.541114 2.190428 3.564794 3.300268 22 H 4.774041 4.216524 2.500107 4.428623 4.364146 23 H 4.740729 4.193945 2.500777 2.761368 2.899277 11 12 13 14 15 11 C 0.000000 12 H 2.964282 0.000000 13 H 2.244689 3.868779 0.000000 14 H 1.068068 3.867742 2.899019 0.000000 15 H 3.030909 1.863097 3.936296 3.936740 0.000000 16 O 2.261236 2.083557 2.068865 3.322654 2.084214 17 O 1.406427 2.083614 3.322765 2.068719 2.083977 18 C 3.305311 4.634167 4.181704 3.627580 3.132674 19 H 2.929098 3.769977 4.216996 3.361900 2.287287 20 H 4.370654 5.476051 5.267508 4.617685 3.822096 21 C 3.609351 4.637571 3.611018 4.201929 3.140969 22 H 4.709321 5.462799 4.604391 5.288578 3.811634 23 H 3.395627 3.765161 3.319287 4.214696 2.302810 16 17 18 19 20 16 O 0.000000 17 O 2.331996 0.000000 18 C 3.726830 3.223484 0.000000 19 H 3.324595 2.413887 1.113103 0.000000 20 H 4.725940 4.140578 1.109961 1.772291 0.000000 21 C 3.213588 3.744791 1.542620 2.181110 2.177773 22 H 4.121330 4.733637 2.177322 2.876475 2.275515 23 H 2.383948 3.331207 2.181822 2.281562 2.896404 21 22 23 21 C 0.000000 22 H 1.109712 0.000000 23 H 1.113543 1.772323 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7571191 0.8990885 0.8646046 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.1531495231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000474 0.000001 0.000213 Rot= 1.000000 -0.000003 0.000036 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558615316110E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.87D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=8.86D-08 Max=8.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.55D-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 -0.001011329 0.000005066 0.000295170 2 6 -0.001040340 0.000007420 0.000315640 3 6 -0.001317583 0.000012070 0.000465888 4 6 -0.001243392 0.000001893 0.000422935 5 1 -0.000083207 0.000000934 0.000023499 6 1 -0.000086537 0.000000249 0.000025707 7 1 -0.000140625 -0.000003257 0.000055574 8 1 -0.000129638 0.000003649 0.000050161 9 6 0.000897727 -0.000012887 -0.000068539 10 6 0.001267574 -0.000011071 -0.000412434 11 6 0.001274735 -0.000009817 -0.000425543 12 1 0.000076250 -0.000005649 0.000057078 13 1 0.000106585 -0.000001001 -0.000035115 14 1 0.000106348 -0.000001161 -0.000036365 15 1 0.000015979 0.000003221 -0.000031974 16 8 0.001740350 -0.000008829 -0.000603380 17 8 0.001788499 -0.000001646 -0.000660424 18 6 -0.001010094 0.000010178 0.000282691 19 1 -0.000086564 -0.000000056 -0.000006300 20 1 -0.000056879 -0.000002799 0.000034673 21 6 -0.000943728 0.000006108 0.000237792 22 1 -0.000044191 -0.000005386 0.000029179 23 1 -0.000079940 0.000012770 -0.000015914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788499 RMS 0.000532350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 45 Maximum DWI gradient std dev = 0.002645981 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 7.45841 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146063 -0.663912 -0.687317 2 6 0 -2.102802 0.795749 -0.622146 3 6 0 -1.508996 1.422657 0.404794 4 6 0 -1.586300 -1.414001 0.274058 5 1 0 -2.656905 -1.103575 -1.540491 6 1 0 -2.578238 1.339090 -1.435078 7 1 0 -1.468320 2.509054 0.469927 8 1 0 -1.610446 -2.502350 0.241849 9 6 0 2.454529 -0.055876 0.399281 10 6 0 0.991987 -0.620721 -1.270219 11 6 0 1.018014 0.721967 -1.205701 12 1 0 3.527859 -0.065150 0.167257 13 1 0 0.490016 -1.361244 -1.853745 14 1 0 0.547355 1.533829 -1.715754 15 1 0 2.189284 -0.102060 1.462692 16 8 0 1.825717 -1.178582 -0.284514 17 8 0 1.869942 1.150368 -0.172037 18 6 0 -0.848647 0.702099 1.541828 19 1 0 0.207166 1.050179 1.598373 20 1 0 -1.324581 1.028085 2.490060 21 6 0 -0.874816 -0.838214 1.461512 22 1 0 -1.336966 -1.245365 2.384555 23 1 0 0.169376 -1.225050 1.450481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461755 0.000000 3 C 2.439740 1.341725 0.000000 4 C 1.341719 2.439867 2.840721 0.000000 5 H 1.087276 2.181242 3.388757 2.129588 0.000000 6 H 2.181270 1.087252 2.129646 3.388893 2.446203 7 H 3.444743 2.128522 1.089107 3.929713 4.301813 8 H 2.128401 3.444758 3.929698 1.089094 2.495673 9 C 4.766115 4.747405 4.230322 4.264796 5.566610 10 C 3.192021 3.464694 3.638128 3.108319 3.690610 11 C 3.492959 3.175764 3.077408 3.678926 4.117003 12 H 5.769073 5.750535 5.257366 5.290125 6.499695 13 H 2.965762 3.590566 4.104529 2.973452 3.172953 14 H 3.625223 2.960418 2.955953 4.147473 4.153780 15 H 4.871698 4.855369 4.137775 4.170020 5.788582 16 O 4.025192 4.409675 4.285078 3.465441 4.655856 17 O 4.436826 4.013858 3.438619 4.326731 5.238823 18 C 2.918622 2.502890 1.499370 2.574733 4.003866 19 H 3.701374 3.214248 2.123342 3.323028 4.763825 20 H 3.692345 3.216432 2.130265 3.308013 4.750200 21 C 2.502781 2.918803 2.574951 1.499262 3.501182 22 H 3.229415 3.713879 3.326768 2.131855 4.143468 23 H 3.200986 3.679973 3.304655 2.121809 4.116860 6 7 8 9 10 6 H 0.000000 7 H 2.495952 0.000000 8 H 4.301787 5.018604 0.000000 9 C 5.535300 4.687494 4.747004 0.000000 10 C 4.076094 4.344733 3.549583 2.290265 0.000000 11 C 3.656020 3.490454 4.404591 2.290105 1.344488 12 H 6.467131 5.628494 5.687503 1.098161 2.967431 13 H 4.108682 4.920746 3.178928 3.261813 1.068107 14 H 3.144206 3.129091 4.977856 3.261571 2.244612 15 H 5.762226 4.602343 4.657231 1.096964 3.028421 16 O 5.201662 5.001851 3.719763 1.457206 1.406389 17 O 4.627872 3.660894 5.062288 1.457110 2.261320 18 C 3.501316 2.190446 3.541013 3.576439 3.611841 19 H 4.128410 2.491778 4.214776 2.777017 3.411257 20 H 4.132202 2.508957 4.195253 4.452865 4.714313 21 C 4.004064 3.541142 2.190452 3.581191 3.315813 22 H 4.775956 4.216481 2.499198 4.442031 4.378536 23 H 4.738211 4.193693 2.502010 2.773791 2.905876 11 12 13 14 15 11 C 0.000000 12 H 2.967135 0.000000 13 H 2.244662 3.872054 0.000000 14 H 1.068079 3.871159 2.898927 0.000000 15 H 3.028401 1.863142 3.933422 3.933774 0.000000 16 O 2.261206 2.083535 2.068803 3.322624 2.084180 17 O 1.406333 2.083577 3.322730 2.068657 2.083961 18 C 3.321706 4.651013 4.192770 3.640389 3.143558 19 H 2.937351 3.784053 4.220437 3.366464 2.296705 20 H 4.386355 5.489695 5.279233 4.631284 3.831443 21 C 3.623671 4.653630 3.623156 4.212383 3.151291 22 H 4.722951 5.475020 4.616761 5.299728 3.819871 23 H 3.400935 3.777756 3.322540 4.216553 2.311121 16 17 18 19 20 16 O 0.000000 17 O 2.332084 0.000000 18 C 3.744957 3.244843 0.000000 19 H 3.336517 2.430888 1.113148 0.000000 20 H 4.742575 4.160131 1.109921 1.772524 0.000000 21 C 3.233780 3.762531 1.542627 2.180698 2.177905 22 H 4.138955 4.749733 2.177443 2.876100 2.275931 23 H 2.399131 3.341721 2.181425 2.280343 2.896420 21 22 23 21 C 0.000000 22 H 1.109668 0.000000 23 H 1.113599 1.772562 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7562477 0.8905750 0.8569261 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.6129397032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000474 0.000001 0.000198 Rot= 1.000000 -0.000003 0.000031 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561668492667E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=8.68D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.61D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=2.68D-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 -0.000971068 0.000006581 0.000275771 2 6 -0.000991489 0.000006628 0.000289785 3 6 -0.001136373 0.000011036 0.000369176 4 6 -0.001077606 0.000002795 0.000335111 5 1 -0.000083653 0.000000875 0.000024195 6 1 -0.000085499 0.000000330 0.000025414 7 1 -0.000115775 -0.000001731 0.000042135 8 1 -0.000107459 0.000002392 0.000037955 9 6 0.000855103 -0.000010324 -0.000083538 10 6 0.001098600 -0.000012297 -0.000310280 11 6 0.001105510 -0.000010619 -0.000322969 12 1 0.000071672 -0.000004495 0.000042433 13 1 0.000091004 -0.000001168 -0.000025123 14 1 0.000091152 -0.000001227 -0.000026625 15 1 0.000025163 0.000002697 -0.000028266 16 8 0.001569217 -0.000008440 -0.000509606 17 8 0.001608616 -0.000003041 -0.000559016 18 6 -0.000886003 0.000009287 0.000217755 19 1 -0.000076243 0.000000875 -0.000003714 20 1 -0.000053497 -0.000002829 0.000026806 21 6 -0.000821386 0.000006389 0.000174800 22 1 -0.000040139 -0.000004580 0.000022035 23 1 -0.000069849 0.000010867 -0.000014231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608616 RMS 0.000472467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 45 Maximum DWI gradient std dev = 0.002445429 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 7.71573 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156301 -0.663844 -0.684437 2 6 0 -2.113216 0.795821 -0.619148 3 6 0 -1.520428 1.422754 0.408306 4 6 0 -1.597180 -1.413947 0.277241 5 1 0 -2.667647 -1.103476 -1.537345 6 1 0 -2.589129 1.339148 -1.431832 7 1 0 -1.481901 2.509150 0.474630 8 1 0 -1.623127 -2.502278 0.246070 9 6 0 2.463532 -0.055977 0.398303 10 6 0 1.003036 -0.620847 -1.273088 11 6 0 1.029136 0.721838 -1.208706 12 1 0 3.537961 -0.065690 0.171662 13 1 0 0.500656 -1.361376 -1.856275 14 1 0 0.558009 1.533627 -1.718468 15 1 0 2.192846 -0.101800 1.460388 16 8 0 1.837750 -1.178671 -0.288306 17 8 0 1.882266 1.150368 -0.176205 18 6 0 -0.857594 0.702184 1.543851 19 1 0 0.198378 1.050292 1.597734 20 1 0 -1.331331 1.027742 2.493300 21 6 0 -0.883074 -0.838122 1.463072 22 1 0 -1.341993 -1.246030 2.387355 23 1 0 0.161561 -1.223761 1.448453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461760 0.000000 3 C 2.439737 1.341680 0.000000 4 C 1.341676 2.439853 2.840765 0.000000 5 H 1.087291 2.181240 3.388732 2.129557 0.000000 6 H 2.181266 1.087269 2.129605 3.388868 2.446163 7 H 3.444727 2.128475 1.089100 3.929751 4.301755 8 H 2.128369 3.444741 3.929726 1.089086 2.495644 9 C 4.783795 4.765227 4.249552 4.283471 5.583278 10 C 3.213996 3.485055 3.656673 3.129480 3.711694 11 C 3.513116 3.198034 3.099401 3.696911 4.135937 12 H 5.789242 5.770908 5.278141 5.310237 6.519761 13 H 2.986499 3.607812 4.118797 2.992586 3.194742 14 H 3.642194 2.981326 2.975796 4.161236 4.170368 15 H 4.881726 4.865425 4.149645 4.181610 5.797771 16 O 4.046531 4.429244 4.304654 3.489118 4.675934 17 O 4.456421 4.035564 3.463261 4.346018 5.256826 18 C 2.918551 2.502782 1.499344 2.574742 4.003806 19 H 3.700146 3.212909 2.123149 3.322681 4.762513 20 H 3.693244 3.217525 2.130491 3.308087 4.751203 21 C 2.502654 2.918675 2.574940 1.499239 3.501088 22 H 3.230781 3.715239 3.327294 2.132111 4.144991 23 H 3.199252 3.678083 3.303792 2.121575 4.115079 6 7 8 9 10 6 H 0.000000 7 H 2.495888 0.000000 8 H 4.301752 5.018624 0.000000 9 C 5.552041 4.706607 4.765328 0.000000 10 C 4.095171 4.361915 3.569924 2.290344 0.000000 11 C 3.677322 3.511896 4.421062 2.290190 1.344480 12 H 6.487372 5.649833 5.707830 1.098116 2.970075 13 H 4.125501 4.934027 3.198744 3.261912 1.068118 14 H 3.166142 3.150009 4.990520 3.261684 2.244586 15 H 5.771356 4.614385 4.668888 1.096994 3.026045 16 O 5.219610 5.020177 3.743683 1.457216 1.406311 17 O 4.648183 3.686122 5.080149 1.457120 2.261282 18 C 3.501232 2.190460 3.541024 3.594018 3.625947 19 H 4.126973 2.492582 4.214929 2.791664 3.417864 20 H 4.133484 2.508439 4.194786 4.468159 4.727873 21 C 4.003949 3.541164 2.190476 3.597952 3.330344 22 H 4.777519 4.216570 2.498458 4.455847 4.391907 23 H 4.736121 4.193319 2.503087 2.786684 2.911764 11 12 13 14 15 11 C 0.000000 12 H 2.969819 0.000000 13 H 2.244642 3.875120 0.000000 14 H 1.068091 3.874342 2.898849 0.000000 15 H 3.025998 1.863184 3.930686 3.930959 0.000000 16 O 2.261178 2.083510 2.068750 3.322599 2.084149 17 O 1.406246 2.083540 3.322701 2.068603 2.083944 18 C 3.337170 4.668344 4.202853 3.652116 3.155716 19 H 2.945190 3.798936 4.223469 3.370481 2.307397 20 H 4.401162 5.504144 5.289883 4.643760 3.842212 21 C 3.637090 4.670111 3.634084 4.221861 3.162825 22 H 4.735653 5.487845 4.627856 5.309828 3.829310 23 H 3.405662 3.790963 3.324929 4.217789 2.320572 16 17 18 19 20 16 O 0.000000 17 O 2.332160 0.000000 18 C 3.762884 3.265929 0.000000 19 H 3.348577 2.447928 1.113176 0.000000 20 H 4.759061 4.179533 1.109896 1.772726 0.000000 21 C 3.253641 3.780004 1.542633 2.180317 2.178016 22 H 4.156256 4.765544 2.177540 2.875646 2.276264 23 H 2.414120 3.352138 2.181065 2.279245 2.896498 21 22 23 21 C 0.000000 22 H 1.109637 0.000000 23 H 1.113640 1.772768 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558258 0.8821370 0.8492021 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.0787221884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000469 0.000002 0.000179 Rot= 1.000000 -0.000004 0.000024 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.564373052381E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.83D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=8.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.59D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924950 0.000007247 0.000254776 2 6 -0.000937420 0.000006269 0.000263094 3 6 -0.000984520 0.000010163 0.000289644 4 6 -0.000939598 0.000003567 0.000263510 5 1 -0.000082841 0.000000848 0.000024421 6 1 -0.000083334 0.000000362 0.000024716 7 1 -0.000096135 -0.000000729 0.000031691 8 1 -0.000090196 0.000001612 0.000028667 9 6 0.000814426 -0.000008098 -0.000095925 10 6 0.000949311 -0.000013159 -0.000222707 11 6 0.000955868 -0.000011162 -0.000234922 12 1 0.000067923 -0.000003505 0.000029124 13 1 0.000077274 -0.000001271 -0.000016518 14 1 0.000077661 -0.000001297 -0.000018172 15 1 0.000033233 0.000002225 -0.000024192 16 8 0.001408242 -0.000008086 -0.000423017 17 8 0.001440977 -0.000004105 -0.000466697 18 6 -0.000769887 0.000008529 0.000158280 19 1 -0.000066600 0.000001625 -0.000003352 20 1 -0.000048424 -0.000002939 0.000020199 21 6 -0.000706284 0.000006380 0.000116318 22 1 -0.000034259 -0.000003985 0.000015917 23 1 -0.000060465 0.000009508 -0.000014852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440977 RMS 0.000419106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.002197549 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 7.97304 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167263 -0.663765 -0.681445 2 6 0 -2.124279 0.795903 -0.616086 3 6 0 -1.531630 1.422857 0.411384 4 6 0 -1.607919 -1.413882 0.280041 5 1 0 -2.679580 -1.103370 -1.533803 6 1 0 -2.601036 1.339220 -1.428304 7 1 0 -1.494695 2.509248 0.478587 8 1 0 -1.635225 -2.502195 0.249657 9 6 0 2.473202 -0.056066 0.397071 10 6 0 1.013785 -0.620997 -1.275335 11 6 0 1.039962 0.721686 -1.211101 12 1 0 3.548512 -0.066162 0.174874 13 1 0 0.510802 -1.361547 -1.857999 14 1 0 0.568202 1.533401 -1.720422 15 1 0 2.198015 -0.101554 1.458036 16 8 0 1.849915 -1.178763 -0.291821 17 8 0 1.894705 1.150353 -0.180099 18 6 0 -0.866323 0.702275 1.545446 19 1 0 0.189744 1.050501 1.596962 20 1 0 -1.338100 1.027325 2.496028 21 6 0 -0.891033 -0.838023 1.464153 22 1 0 -1.346704 -1.246703 2.389675 23 1 0 0.154020 -1.222467 1.445973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461762 0.000000 3 C 2.439733 1.341641 0.000000 4 C 1.341640 2.439840 2.840803 0.000000 5 H 1.087306 2.181238 3.388711 2.129532 0.000000 6 H 2.181262 1.087285 2.129572 3.388848 2.446128 7 H 3.444711 2.128435 1.089094 3.929782 4.301705 8 H 2.128342 3.444725 3.929749 1.089080 2.495620 9 C 4.802750 4.784263 4.269204 4.302663 5.601453 10 C 3.236293 3.505661 3.674439 3.149792 3.733689 11 C 3.533596 3.220555 3.120447 3.714221 4.155714 12 H 5.810378 5.792179 5.299147 5.330684 6.540987 13 H 3.007193 3.624995 4.132135 3.010471 3.217188 14 H 3.659205 3.002152 2.994347 4.174187 4.187538 15 H 4.893783 4.877462 4.162879 4.194641 5.809102 16 O 4.068752 4.449570 4.324092 3.512680 4.697289 17 O 4.476824 4.058072 3.487676 4.365249 5.275970 18 C 2.918485 2.502686 1.499323 2.574749 4.003752 19 H 3.699368 3.212024 2.123057 3.322507 4.761708 20 H 3.693729 3.218212 2.130644 3.308004 4.751733 21 C 2.502543 2.918562 2.574931 1.499220 3.501007 22 H 3.231859 3.716377 3.327820 2.132308 4.146177 23 H 3.197876 3.676486 3.302958 2.121430 4.113701 6 7 8 9 10 6 H 0.000000 7 H 2.495834 0.000000 8 H 4.301722 5.018637 0.000000 9 C 5.570162 4.725642 4.783770 0.000000 10 C 4.114946 4.378030 3.589117 2.290412 0.000000 11 C 3.699377 3.531984 4.436649 2.290260 1.344474 12 H 6.508627 5.670884 5.728088 1.098074 2.972506 13 H 4.142742 4.946181 3.216944 3.261998 1.068131 14 H 3.188590 3.169142 5.002234 3.261779 2.244567 15 H 5.782532 4.627280 4.681559 1.097016 3.023829 16 O 5.238587 5.037993 3.767078 1.457226 1.406242 17 O 4.669622 3.710592 5.097666 1.457130 2.261248 18 C 3.501159 2.190477 3.541033 3.611963 3.639046 19 H 4.126020 2.493199 4.215139 2.806851 3.423892 20 H 4.134329 2.508125 4.194279 4.483902 4.740412 21 C 4.003849 3.541182 2.190500 3.614997 3.343684 22 H 4.778840 4.216791 2.497836 4.469873 4.404056 23 H 4.734347 4.192826 2.504052 2.799874 2.916586 11 12 13 14 15 11 C 0.000000 12 H 2.972281 0.000000 13 H 2.244627 3.877922 0.000000 14 H 1.068104 3.877241 2.898784 0.000000 15 H 3.023757 1.863223 3.928150 3.928354 0.000000 16 O 2.261152 2.083487 2.068707 3.322578 2.084119 17 O 1.406167 2.083505 3.322676 2.068558 2.083928 18 C 3.351545 4.686122 4.211802 3.662584 3.169219 19 H 2.952323 3.814525 4.225850 3.373642 2.319415 20 H 4.414907 5.519280 5.299311 4.654949 3.854336 21 C 3.649441 4.686958 3.643613 4.230194 3.175633 22 H 4.747243 5.501105 4.637483 5.318716 3.839837 23 H 3.409497 3.804643 3.326089 4.218105 2.331203 16 17 18 19 20 16 O 0.000000 17 O 2.332224 0.000000 18 C 3.780450 3.286572 0.000000 19 H 3.360549 2.464713 1.113190 0.000000 20 H 4.775182 4.198550 1.109882 1.772897 0.000000 21 C 3.272972 3.797043 1.542640 2.179963 2.178109 22 H 4.172937 4.780830 2.177614 2.875101 2.276529 23 H 2.428559 3.362196 2.180740 2.278257 2.896653 21 22 23 21 C 0.000000 22 H 1.109615 0.000000 23 H 1.113671 1.772945 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558818 0.8738013 0.8414562 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.5527089947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000458 0.000002 0.000156 Rot= 1.000000 -0.000004 0.000015 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.566770680790E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.51D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.35D-08 Max=7.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.56D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-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 -0.000875387 0.000007242 0.000233470 2 6 -0.000880406 0.000006227 0.000236698 3 6 -0.000856943 0.000009219 0.000224246 4 6 -0.000824525 0.000004362 0.000205325 5 1 -0.000081067 0.000000859 0.000024375 6 1 -0.000080320 0.000000349 0.000023772 7 1 -0.000080614 -0.000000135 0.000023600 8 1 -0.000076810 0.000001184 0.000021671 9 6 0.000775019 -0.000006162 -0.000105535 10 6 0.000817496 -0.000013707 -0.000147687 11 6 0.000823697 -0.000011475 -0.000159440 12 1 0.000064700 -0.000002669 0.000017407 13 1 0.000065189 -0.000001310 -0.000009098 14 1 0.000065718 -0.000001376 -0.000010840 15 1 0.000039988 0.000001814 -0.000020076 16 8 0.001259258 -0.000007739 -0.000344914 17 8 0.001286988 -0.000004787 -0.000384333 18 6 -0.000662920 0.000007838 0.000104668 19 1 -0.000057724 0.000002213 -0.000004472 20 1 -0.000042401 -0.000003098 0.000014652 21 6 -0.000599718 0.000006090 0.000062919 22 1 -0.000027292 -0.000003546 0.000010613 23 1 -0.000051922 0.000008605 -0.000017020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286988 RMS 0.000371836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.001928798 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25731 NET REACTION COORDINATE UP TO THIS POINT = 8.23035 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.178918 -0.663674 -0.678368 2 6 0 -2.135949 0.795994 -0.612993 3 6 0 -1.542636 1.422967 0.414038 4 6 0 -1.618567 -1.413806 0.282477 5 1 0 -2.692694 -1.103255 -1.529880 6 1 0 -2.613916 1.339303 -1.424527 7 1 0 -1.506846 2.509352 0.481870 8 1 0 -1.646921 -2.502104 0.252703 9 6 0 2.483559 -0.056140 0.395575 10 6 0 1.024186 -0.621172 -1.276915 11 6 0 1.050447 0.721513 -1.212842 12 1 0 3.559525 -0.066561 0.176779 13 1 0 0.520385 -1.361754 -1.858854 14 1 0 0.577862 1.533151 -1.721549 15 1 0 2.204910 -0.101321 1.455667 16 8 0 1.862159 -1.178857 -0.295011 17 8 0 1.907214 1.150322 -0.183678 18 6 0 -0.874749 0.702372 1.546551 19 1 0 0.181355 1.050815 1.595856 20 1 0 -1.344681 1.026820 2.498246 21 6 0 -0.898595 -0.837916 1.464677 22 1 0 -1.350822 -1.247409 2.391509 23 1 0 0.146863 -1.221140 1.442770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461764 0.000000 3 C 2.439730 1.341607 0.000000 4 C 1.341609 2.439829 2.840837 0.000000 5 H 1.087321 2.181237 3.388694 2.129513 0.000000 6 H 2.181260 1.087301 2.129546 3.388833 2.446098 7 H 3.444696 2.128401 1.089088 3.929810 4.301662 8 H 2.128318 3.444710 3.929769 1.089074 2.495600 9 C 4.822981 4.804498 4.289329 4.322441 5.621158 10 C 3.258826 3.526416 3.691396 3.169246 3.756540 11 C 3.554322 3.243222 3.140519 3.730845 4.176290 12 H 5.832457 5.814307 5.320436 5.351531 6.563357 13 H 3.027722 3.641999 4.144487 3.027065 3.240204 14 H 3.676154 3.022758 3.011543 4.186284 4.205224 15 H 4.907983 4.891583 4.177624 4.209272 5.822704 16 O 4.091782 4.470573 4.343371 3.536121 4.719884 17 O 4.497975 4.081302 3.511846 4.384426 5.296227 18 C 2.918425 2.502603 1.499305 2.574754 4.003703 19 H 3.698981 3.211518 2.123049 3.322506 4.761344 20 H 3.693860 3.218571 2.130737 3.307764 4.751858 21 C 2.502445 2.918462 2.574922 1.499203 3.500938 22 H 3.232745 3.717386 3.328377 2.132462 4.147130 23 H 3.196757 3.675081 3.302119 2.121354 4.112618 6 7 8 9 10 6 H 0.000000 7 H 2.495790 0.000000 8 H 4.301696 5.018648 0.000000 9 C 5.589659 4.744736 4.802502 0.000000 10 C 4.135340 4.393134 3.607278 2.290470 0.000000 11 C 3.722100 3.550797 4.451441 2.290319 1.344469 12 H 6.530851 5.691794 5.748454 1.098036 2.974687 13 H 4.160311 4.957228 3.233618 3.262075 1.068144 14 H 3.211424 3.186539 5.013044 3.261862 2.244552 15 H 5.795861 4.641231 4.695475 1.097033 3.021814 16 O 5.258534 5.055356 3.790069 1.457237 1.406181 17 O 4.692125 3.734397 5.114932 1.457140 2.261216 18 C 3.501098 2.190495 3.541039 3.630196 3.650984 19 H 4.125467 2.493655 4.215435 2.822440 3.429099 20 H 4.134822 2.507981 4.193700 4.499939 4.751763 21 C 4.003762 3.541197 2.190524 3.632233 3.355651 22 H 4.780023 4.217146 2.497284 4.483900 4.414768 23 H 4.732775 4.192212 2.504953 2.813182 2.919991 11 12 13 14 15 11 C 0.000000 12 H 2.974488 0.000000 13 H 2.244616 3.880425 0.000000 14 H 1.068118 3.879825 2.898730 0.000000 15 H 3.021718 1.863262 3.925859 3.926001 0.000000 16 O 2.261127 2.083468 2.068675 3.322562 2.084091 17 O 1.406096 2.083475 3.322656 2.068522 2.083911 18 C 3.364669 4.704288 4.219455 3.671615 3.184099 19 H 2.958470 3.830710 4.227346 3.375654 2.332776 20 H 4.427418 5.534974 5.307361 4.664678 3.867722 21 C 3.660559 4.704094 3.651543 4.237207 3.189733 22 H 4.757531 5.514612 4.645436 5.326217 3.851305 23 H 3.412131 3.818645 3.325660 4.217202 2.343015 16 17 18 19 20 16 O 0.000000 17 O 2.332274 0.000000 18 C 3.797505 3.306610 0.000000 19 H 3.372227 2.480973 1.113194 0.000000 20 H 4.790733 4.216965 1.109877 1.773040 0.000000 21 C 3.291581 3.813493 1.542646 2.179634 2.178187 22 H 4.188716 4.795363 2.177670 2.874451 2.276741 23 H 2.442112 3.371646 2.180449 2.277368 2.896905 21 22 23 21 C 0.000000 22 H 1.109600 0.000000 23 H 1.113697 1.773092 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7564453 0.8655966 0.8337144 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.0372921418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000443 0.000003 0.000130 Rot= 1.000000 -0.000004 0.000005 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568899440426E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.48D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.79D-06 Max=2.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.19D-08 Max=7.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.54D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.60D-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 -0.000824574 0.000006724 0.000212915 2 6 -0.000822533 0.000006390 0.000211513 3 6 -0.000749062 0.000008084 0.000170309 4 6 -0.000728029 0.000005238 0.000158072 5 1 -0.000078608 0.000000912 0.000024232 6 1 -0.000076718 0.000000298 0.000022723 7 1 -0.000068245 0.000000170 0.000017306 8 1 -0.000066379 0.000000993 0.000016427 9 6 0.000736326 -0.000004472 -0.000112331 10 6 0.000701319 -0.000013972 -0.000083554 11 6 0.000707227 -0.000011574 -0.000094899 12 1 0.000061684 -0.000001974 0.000007443 13 1 0.000054582 -0.000001283 -0.000002690 14 1 0.000055191 -0.000001472 -0.000004486 15 1 0.000045331 0.000001474 -0.000016237 16 8 0.001123347 -0.000007314 -0.000275946 17 8 0.001147385 -0.000005140 -0.000312243 18 6 -0.000565840 0.000007150 0.000057122 19 1 -0.000049679 0.000002664 -0.000006434 20 1 -0.000036033 -0.000003284 0.000009982 21 6 -0.000502511 0.000005511 0.000014943 22 1 -0.000019839 -0.000003202 0.000005918 23 1 -0.000044340 0.000008078 -0.000020086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147385 RMS 0.000330244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 45 Maximum DWI gradient std dev = 0.001741100 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25730 NET REACTION COORDINATE UP TO THIS POINT = 8.48766 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191238 -0.663574 -0.675228 2 6 0 -2.148177 0.796095 -0.609902 3 6 0 -1.553461 1.423082 0.416272 4 6 0 -1.629161 -1.413720 0.284560 5 1 0 -2.706978 -1.103132 -1.525581 6 1 0 -2.627717 1.339397 -1.420533 7 1 0 -1.518455 2.509461 0.484534 8 1 0 -1.658363 -2.502005 0.255288 9 6 0 2.494604 -0.056198 0.393818 10 6 0 1.034186 -0.621370 -1.277783 11 6 0 1.060535 0.721318 -1.213884 12 1 0 3.570998 -0.066887 0.177310 13 1 0 0.529327 -1.361998 -1.858773 14 1 0 0.586910 1.532874 -1.721784 15 1 0 2.213594 -0.101097 1.453310 16 8 0 1.874433 -1.178952 -0.297840 17 8 0 1.919750 1.150279 -0.186911 18 6 0 -0.882794 0.702471 1.547110 19 1 0 0.173299 1.051242 1.594247 20 1 0 -1.350897 1.026215 2.499948 21 6 0 -0.905662 -0.837802 1.464573 22 1 0 -1.354094 -1.248177 2.392845 23 1 0 0.140194 -1.219755 1.438600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461764 0.000000 3 C 2.439726 1.341578 0.000000 4 C 1.341582 2.439821 2.840867 0.000000 5 H 1.087337 2.181236 3.388680 2.129499 0.000000 6 H 2.181258 1.087317 2.129526 3.388822 2.446072 7 H 3.444682 2.128371 1.089084 3.929834 4.301625 8 H 2.128296 3.444697 3.929787 1.089070 2.495583 9 C 4.844469 4.825896 4.309943 4.342839 5.642395 10 C 3.281495 3.547211 3.707495 3.187813 3.780186 11 C 3.575207 3.265918 3.159566 3.746757 4.197610 12 H 5.855443 5.837243 5.342021 5.372813 6.586852 13 H 3.047958 3.658698 4.155780 3.042305 3.263694 14 H 3.692935 3.042996 3.027296 4.197476 4.223354 15 H 4.924388 4.907835 4.193957 4.225604 5.838656 16 O 4.115545 4.492169 4.362453 3.559421 4.743672 17 O 4.519816 4.105167 3.535738 4.403539 5.317567 18 C 2.918371 2.502531 1.499290 2.574755 4.003659 19 H 3.698938 3.211327 2.123109 3.322677 4.761371 20 H 3.693684 3.218660 2.130784 3.307364 4.751627 21 C 2.502360 2.918374 2.574912 1.499188 3.500880 22 H 3.233519 3.718347 3.328996 2.132588 4.147939 23 H 3.195806 3.673779 3.301243 2.121332 4.111734 6 7 8 9 10 6 H 0.000000 7 H 2.495754 0.000000 8 H 4.301674 5.018657 0.000000 9 C 5.610502 4.763978 4.821649 0.000000 10 C 4.156262 4.407249 3.624488 2.290522 0.000000 11 C 3.745388 3.568371 4.465499 2.290369 1.344466 12 H 6.553991 5.712660 5.769063 1.098004 2.976602 13 H 4.178100 4.967162 3.248823 3.262146 1.068158 14 H 3.234503 3.202206 5.022978 3.261935 2.244540 15 H 5.811393 4.656365 4.710803 1.097044 3.020026 16 O 5.279382 5.072296 3.812750 1.457251 1.406130 17 O 4.715617 3.757588 5.132018 1.457151 2.261187 18 C 3.501048 2.190513 3.541041 3.648627 3.661610 19 H 4.125242 2.493972 4.215846 2.838293 3.433265 20 H 4.135036 2.507984 4.193014 4.516113 4.761765 21 C 4.003686 3.541209 2.190548 3.649552 3.366061 22 H 4.781162 4.217642 2.496761 4.497711 4.423831 23 H 4.731303 4.191468 2.505833 2.826426 2.921647 11 12 13 14 15 11 C 0.000000 12 H 2.976425 0.000000 13 H 2.244609 3.882616 0.000000 14 H 1.068133 3.882084 2.898684 0.000000 15 H 3.019906 1.863301 3.923840 3.923924 0.000000 16 O 2.261104 2.083455 2.068654 3.322549 2.084065 17 O 1.406034 2.083451 3.322640 2.068497 2.083893 18 C 3.376384 4.722766 4.225654 3.679031 3.200334 19 H 2.963382 3.847373 4.227745 3.376255 2.347456 20 H 4.438525 5.551087 5.313873 4.672774 3.882252 21 C 3.670274 4.721423 3.657677 4.242728 3.205093 22 H 4.766323 5.528162 4.651504 5.332159 3.863537 23 H 3.413277 3.832802 3.323300 4.214801 2.355971 16 17 18 19 20 16 O 0.000000 17 O 2.332311 0.000000 18 C 3.813907 3.325900 0.000000 19 H 3.383432 2.496482 1.113192 0.000000 20 H 4.805531 4.234587 1.109878 1.773159 0.000000 21 C 3.309291 3.829206 1.542652 2.179326 2.178255 22 H 4.203328 4.808928 2.177709 2.873677 2.276915 23 H 2.454480 3.380261 2.180190 2.276565 2.897273 21 22 23 21 C 0.000000 22 H 1.109590 0.000000 23 H 1.113722 1.773215 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7575455 0.8575537 0.8260054 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.5350411745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000424 0.000004 0.000100 Rot= 1.000000 -0.000005 -0.000007 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570794115457E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.45D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.10D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.04D-08 Max=7.37D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.51D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000774326 0.000005805 0.000193928 2 6 -0.000765506 0.000006686 0.000188250 3 6 -0.000656995 0.000006707 0.000125542 4 6 -0.000646415 0.000006220 0.000119688 5 1 -0.000075695 0.000001018 0.000024143 6 1 -0.000072763 0.000000212 0.000021680 7 1 -0.000058219 0.000000279 0.000012349 8 1 -0.000058136 0.000000947 0.000012494 9 6 0.000697937 -0.000002983 -0.000116385 10 6 0.000599294 -0.000013973 -0.000028994 11 6 0.000604987 -0.000011480 -0.000039974 12 1 0.000058591 -0.000001410 -0.000000726 13 1 0.000045320 -0.000001187 0.000002842 14 1 0.000045976 -0.000001587 0.000001006 15 1 0.000049274 0.000001211 -0.000012945 16 8 0.001000896 -0.000006709 -0.000216216 17 8 0.001022288 -0.000005250 -0.000250289 18 6 -0.000478957 0.000006409 0.000015680 19 1 -0.000042502 0.000002998 -0.000008726 20 1 -0.000029792 -0.000003494 0.000006027 21 6 -0.000415078 0.000004623 -0.000027474 22 1 -0.000012349 -0.000002897 0.000001629 23 1 -0.000037829 0.000007856 -0.000023530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022288 RMS 0.000293911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 45 Maximum DWI gradient std dev = 0.001815642 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25729 NET REACTION COORDINATE UP TO THIS POINT = 8.74495 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204186 -0.663465 -0.672038 2 6 0 -2.160908 0.796204 -0.606838 3 6 0 -1.564098 1.423201 0.418081 4 6 0 -1.639719 -1.413627 0.286302 5 1 0 -2.722418 -1.103000 -1.520907 6 1 0 -2.642376 1.339502 -1.416349 7 1 0 -1.529580 2.509575 0.486611 8 1 0 -1.669659 -2.501899 0.257477 9 6 0 2.506312 -0.056238 0.391811 10 6 0 1.043724 -0.621589 -1.277897 11 6 0 1.070170 0.721103 -1.214185 12 1 0 3.582906 -0.067141 0.176452 13 1 0 0.537548 -1.362276 -1.857695 14 1 0 0.595266 1.532572 -1.721066 15 1 0 2.224065 -0.100878 1.450992 16 8 0 1.886687 -1.179047 -0.300278 17 8 0 1.932271 1.150226 -0.189777 18 6 0 -0.890383 0.702569 1.547078 19 1 0 0.165651 1.051789 1.592011 20 1 0 -1.356607 1.025495 2.501121 21 6 0 -0.912144 -0.837683 1.463778 22 1 0 -1.356296 -1.249030 2.393667 23 1 0 0.134108 -1.218289 1.433255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461765 0.000000 3 C 2.439723 1.341554 0.000000 4 C 1.341560 2.439814 2.840894 0.000000 5 H 1.087352 2.181236 3.388669 2.129491 0.000000 6 H 2.181258 1.087333 2.129512 3.388815 2.446050 7 H 3.444669 2.128344 1.089080 3.929856 4.301592 8 H 2.128276 3.444684 3.929803 1.089065 2.495570 9 C 4.867165 4.848391 4.331012 4.363852 5.665141 10 C 3.304200 3.567929 3.722666 3.205449 3.804555 11 C 3.596158 3.288521 3.177515 3.761918 4.219616 12 H 5.879283 5.860913 5.363875 5.394525 6.611441 13 H 3.067772 3.674961 4.165928 3.056117 3.287558 14 H 3.709443 3.062717 3.041507 4.207704 4.241855 15 H 4.942992 4.926196 4.211877 4.243659 5.856973 16 O 4.139961 4.514268 4.381284 3.582547 4.768603 17 O 4.542282 4.129574 3.559298 4.422567 5.339950 18 C 2.918322 2.502470 1.499278 2.574752 4.003619 19 H 3.699209 3.211408 2.123226 3.323028 4.761756 20 H 3.693226 3.218523 2.130793 3.306795 4.751068 21 C 2.502286 2.918295 2.574902 1.499175 3.500832 22 H 3.234247 3.719330 3.329706 2.132699 4.148675 23 H 3.194950 3.672500 3.300295 2.121348 4.110974 6 7 8 9 10 6 H 0.000000 7 H 2.495725 0.000000 8 H 4.301655 5.018665 0.000000 9 C 5.632630 4.783388 4.841284 0.000000 10 C 4.177604 4.420358 3.640794 2.290570 0.000000 11 C 3.769122 3.584695 4.478860 2.290412 1.344463 12 H 6.577978 5.733513 5.789996 1.097977 2.978253 13 H 4.195987 4.975944 3.262584 3.262214 1.068174 14 H 3.257676 3.216107 5.032044 3.262003 2.244532 15 H 5.829116 4.672723 4.727628 1.097051 3.018473 16 O 5.301048 5.088811 3.835183 1.457265 1.406088 17 O 4.740010 3.780177 5.148975 1.457163 2.261161 18 C 3.501009 2.190532 3.541039 3.667146 3.670782 19 H 4.125291 2.494164 4.216402 2.854276 3.436215 20 H 4.135018 2.508119 4.192189 4.532270 4.770267 21 C 4.003619 3.541217 2.190572 3.666826 3.374744 22 H 4.782335 4.218294 2.496234 4.511089 4.431045 23 H 4.729841 4.190580 2.506728 2.839422 2.921266 11 12 13 14 15 11 C 0.000000 12 H 2.978094 0.000000 13 H 2.244606 3.884499 0.000000 14 H 1.068150 3.884024 2.898645 0.000000 15 H 3.018327 1.863341 3.922101 3.922129 0.000000 16 O 2.261082 2.083450 2.068645 3.322541 2.084040 17 O 1.405979 2.083435 3.322629 2.068481 2.083874 18 C 3.386544 4.741454 4.230254 3.684673 3.217848 19 H 2.966857 3.864381 4.226876 3.375233 2.363386 20 H 4.448079 5.567471 5.318698 4.679081 3.897781 21 C 3.678433 4.738821 3.661828 4.246601 3.221623 22 H 4.773443 5.541537 4.655486 5.336378 3.876323 23 H 3.412681 3.846934 3.318711 4.210658 2.369988 16 17 18 19 20 16 O 0.000000 17 O 2.332337 0.000000 18 C 3.829532 3.344313 0.000000 19 H 3.394017 2.511056 1.113185 0.000000 20 H 4.819419 4.251260 1.109885 1.773258 0.000000 21 C 3.325941 3.844050 1.542657 2.179035 2.178316 22 H 4.216537 4.821337 2.177735 2.872760 2.277062 23 H 2.465403 3.387843 2.179961 2.275841 2.897781 21 22 23 21 C 0.000000 22 H 1.109582 0.000000 23 H 1.113749 1.773314 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7592079 0.8497052 0.8183607 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.0486302396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000403 0.000004 0.000068 Rot= 1.000000 -0.000005 -0.000019 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.572486336430E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.07D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.89D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.49D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-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 -0.000725899 0.000004563 0.000177067 2 6 -0.000710501 0.000007061 0.000167339 3 6 -0.000577682 0.000005055 0.000088151 4 6 -0.000576812 0.000007300 0.000088558 5 1 -0.000072502 0.000001184 0.000024219 6 1 -0.000068621 0.000000100 0.000020722 7 1 -0.000049936 0.000000261 0.000008381 8 1 -0.000051508 0.000000999 0.000009545 9 6 0.000659677 -0.000001662 -0.000117962 10 6 0.000510202 -0.000013721 0.000017026 11 6 0.000515785 -0.000011188 0.000006352 12 1 0.000055217 -0.000000958 -0.000007149 13 1 0.000037317 -0.000001020 0.000007593 14 1 0.000037994 -0.000001726 0.000005726 15 1 0.000051906 0.000001024 -0.000010391 16 8 0.000891656 -0.000005828 -0.000165385 17 8 0.000911227 -0.000005216 -0.000197924 18 6 -0.000402249 0.000005557 -0.000019785 19 1 -0.000036205 0.000003242 -0.000010979 20 1 -0.000023990 -0.000003721 0.000002657 21 6 -0.000337473 0.000003388 -0.000064363 22 1 -0.000005132 -0.000002575 -0.000002424 23 1 -0.000032472 0.000007881 -0.000026972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911227 RMS 0.000262393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 35 Maximum DWI gradient std dev = 0.002385635 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25729 NET REACTION COORDINATE UP TO THIS POINT = 9.00224 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217723 -0.663350 -0.668808 2 6 0 -2.174077 0.796319 -0.603825 3 6 0 -1.574521 1.423322 0.419460 4 6 0 -1.650242 -1.413529 0.287713 5 1 0 -2.738991 -1.102861 -1.515849 6 1 0 -2.657817 1.339616 -1.412002 7 1 0 -1.540230 2.509691 0.488118 8 1 0 -1.680883 -2.501788 0.259321 9 6 0 2.518631 -0.056258 0.389576 10 6 0 1.052744 -0.621826 -1.277227 11 6 0 1.079296 0.720871 -1.213719 12 1 0 3.595205 -0.067324 0.174237 13 1 0 0.544980 -1.362582 -1.855577 14 1 0 0.602862 1.532245 -1.719352 15 1 0 2.236256 -0.100658 1.448737 16 8 0 1.898872 -1.179138 -0.302312 17 8 0 1.944732 1.150167 -0.192267 18 6 0 -0.897455 0.702663 1.546421 19 1 0 0.158474 1.052461 1.589073 20 1 0 -1.361714 1.024642 2.501755 21 6 0 -0.917963 -0.837562 1.462242 22 1 0 -1.357243 -1.249994 2.393956 23 1 0 0.128685 -1.216722 1.426572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461766 0.000000 3 C 2.439721 1.341534 0.000000 4 C 1.341542 2.439809 2.840917 0.000000 5 H 1.087367 2.181238 3.388659 2.129488 0.000000 6 H 2.181259 1.087348 2.129505 3.388811 2.446031 7 H 3.444657 2.128320 1.089077 3.929875 4.301563 8 H 2.128257 3.444673 3.929815 1.089061 2.495560 9 C 4.890990 4.871883 4.352464 4.385437 5.689342 10 C 3.326838 3.588450 3.736830 3.222105 3.829567 11 C 3.617089 3.310906 3.194285 3.776286 4.242239 12 H 5.903906 5.885226 5.385929 5.416628 6.637075 13 H 3.087049 3.690665 4.174846 3.068434 3.311697 14 H 3.725585 3.081782 3.054076 4.216915 4.260655 15 H 4.963723 4.946577 4.231306 4.263387 5.877607 16 O 4.164939 4.536767 4.399797 3.605451 4.794608 17 O 4.565301 4.154417 3.582453 4.441481 5.363326 18 C 2.918277 2.502418 1.499269 2.574743 4.003582 19 H 3.699776 3.211730 2.123394 3.323567 4.762484 20 H 3.692497 3.218181 2.130770 3.306041 4.750189 21 C 2.502220 2.918223 2.574890 1.499163 3.500793 22 H 3.234981 3.720390 3.330535 2.132804 4.149391 23 H 3.194131 3.671180 3.299245 2.121395 4.110276 6 7 8 9 10 6 H 0.000000 7 H 2.495703 0.000000 8 H 4.301640 5.018671 0.000000 9 C 5.655949 4.802932 4.861430 0.000000 10 C 4.199247 4.432421 3.656221 2.290617 0.000000 11 C 3.793175 3.599729 4.491544 2.290452 1.344460 12 H 6.602721 5.754322 5.811279 1.097956 2.979653 13 H 4.213851 4.983523 3.274912 3.262283 1.068191 14 H 3.280792 3.228183 5.040245 3.262069 2.244525 15 H 5.848946 4.690262 4.745957 1.097055 3.017151 16 O 5.323434 5.104867 3.857393 1.457282 1.406055 17 O 4.765197 3.802130 5.165829 1.457176 2.261137 18 C 3.500978 2.190551 3.541030 3.685633 3.678387 19 H 4.125579 2.494237 4.217127 2.870260 3.437823 20 H 4.134801 2.508380 4.191192 4.548265 4.777150 21 C 4.003558 3.541220 2.190597 3.683915 3.381556 22 H 4.783605 4.219115 2.495676 4.523820 4.436239 23 H 4.728314 4.189526 2.507670 2.851995 2.918615 11 12 13 14 15 11 C 0.000000 12 H 2.979509 0.000000 13 H 2.244604 3.886092 0.000000 14 H 1.068168 3.885669 2.898609 0.000000 15 H 3.016976 1.863385 3.920632 3.920605 0.000000 16 O 2.261062 2.083453 2.068649 3.322536 2.084015 17 O 1.405930 2.083428 3.322621 2.068475 2.083853 18 C 3.395033 4.760227 4.233136 3.688418 3.236512 19 H 2.968756 3.881598 4.224622 3.372440 2.380453 20 H 4.455957 5.583975 5.321716 4.683478 3.914145 21 C 3.684906 4.756145 3.663847 4.248699 3.239183 22 H 4.778740 5.554512 4.657216 5.338743 3.889428 23 H 3.410141 3.860857 3.311658 4.204581 2.384941 16 17 18 19 20 16 O 0.000000 17 O 2.332354 0.000000 18 C 3.844273 3.361744 0.000000 19 H 3.403874 2.524567 1.113177 0.000000 20 H 4.832272 4.266860 1.109896 1.773339 0.000000 21 C 3.341390 3.857913 1.542661 2.178759 2.178372 22 H 4.228140 4.832428 2.177749 2.871677 2.277193 23 H 2.474674 3.394235 2.179763 2.275188 2.898451 21 22 23 21 C 0.000000 22 H 1.109575 0.000000 23 H 1.113781 1.773393 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614513 0.8420835 0.8108137 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.5806759902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000379 0.000005 0.000036 Rot= 1.000000 -0.000006 -0.000032 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574004543683E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.41D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.02D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.74D-08 Max=6.97D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.47D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680078 0.000003046 0.000162623 2 6 -0.000658211 0.000007477 0.000149006 3 6 -0.000508792 0.000003120 0.000056721 4 6 -0.000517019 0.000008482 0.000063476 5 1 -0.000069140 0.000001418 0.000024539 6 1 -0.000064412 -0.000000033 0.000019888 7 1 -0.000042942 0.000000154 0.000005139 8 1 -0.000046078 0.000001111 0.000007346 9 6 0.000621526 -0.000000477 -0.000117407 10 6 0.000433034 -0.000013215 0.000055271 11 6 0.000438605 -0.000010690 0.000044889 12 1 0.000051460 -0.000000602 -0.000011970 13 1 0.000030499 -0.000000781 0.000011628 14 1 0.000031178 -0.000001887 0.000009735 15 1 0.000053383 0.000000906 -0.000008656 16 8 0.000794906 -0.000004607 -0.000122830 17 8 0.000813306 -0.000005114 -0.000154352 18 6 -0.000335407 0.000004550 -0.000049487 19 1 -0.000030770 0.000003415 -0.000012944 20 1 -0.000018831 -0.000003966 -0.000000220 21 6 -0.000269512 0.000001783 -0.000095869 22 1 0.000001620 -0.000002195 -0.000006381 23 1 -0.000028325 0.000008105 -0.000030144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813306 RMS 0.000235217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.003344298 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25728 NET REACTION COORDINATE UP TO THIS POINT = 9.25952 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231802 -0.663231 -0.665538 2 6 0 -2.187613 0.796436 -0.600880 3 6 0 -1.584687 1.423441 0.420402 4 6 0 -1.660722 -1.413429 0.288804 5 1 0 -2.756658 -1.102716 -1.510394 6 1 0 -2.673945 1.339735 -1.407517 7 1 0 -1.550382 2.509806 0.489057 8 1 0 -1.692081 -2.501676 0.260868 9 6 0 2.531484 -0.056255 0.387142 10 6 0 1.061201 -0.622074 -1.275764 11 6 0 1.087872 0.720627 -1.212476 12 1 0 3.607829 -0.067441 0.170748 13 1 0 0.551572 -1.362910 -1.852403 14 1 0 0.609651 1.531900 -1.716626 15 1 0 2.250038 -0.100431 1.446562 16 8 0 1.910938 -1.179224 -0.303934 17 8 0 1.957093 1.150107 -0.194379 18 6 0 -0.903964 0.702747 1.545126 19 1 0 0.151810 1.053258 1.585413 20 1 0 -1.366167 1.023639 2.501838 21 6 0 -0.923057 -0.837444 1.459936 22 1 0 -1.356797 -1.251088 2.393697 23 1 0 0.123984 -1.215040 1.418440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461767 0.000000 3 C 2.439718 1.341518 0.000000 4 C 1.341528 2.439806 2.840938 0.000000 5 H 1.087383 2.181240 3.388651 2.129491 0.000000 6 H 2.181260 1.087362 2.129502 3.388810 2.446015 7 H 3.444647 2.128300 1.089073 3.929892 4.301537 8 H 2.128240 3.444663 3.929825 1.089057 2.495553 9 C 4.915837 4.896238 4.374182 4.407515 5.714908 10 C 3.349319 3.608661 3.749911 3.237743 3.855142 11 C 3.637917 3.332956 3.209799 3.789829 4.265413 12 H 5.929218 5.910062 5.408075 5.439049 6.663687 13 H 3.105699 3.705701 4.182462 3.079215 3.336024 14 H 3.741289 3.100078 3.064926 4.225081 4.279693 15 H 4.986442 4.968816 4.252094 4.284672 5.900438 16 O 4.190382 4.559553 4.417909 3.628078 4.821603 17 O 4.588794 4.179583 3.605118 4.460243 5.387630 18 C 2.918234 2.502373 1.499262 2.574729 4.003545 19 H 3.700639 3.212278 2.123607 3.324306 4.763552 20 H 3.691494 3.217647 2.130720 3.305085 4.748985 21 C 2.502160 2.918155 2.574876 1.499152 3.500760 22 H 3.235758 3.721573 3.331506 2.132909 4.150127 23 H 3.193303 3.669764 3.298062 2.121465 4.109596 6 7 8 9 10 6 H 0.000000 7 H 2.495687 0.000000 8 H 4.301628 5.018675 0.000000 9 C 5.680324 4.822519 4.882062 0.000000 10 C 4.221063 4.443381 3.670790 2.290664 0.000000 11 C 3.817407 3.613414 4.503567 2.290490 1.344456 12 H 6.628103 5.775003 5.832895 1.097938 2.980826 13 H 4.231568 4.989847 3.285830 3.262355 1.068210 14 H 3.303707 3.238376 5.047592 3.262134 2.244518 15 H 5.870729 4.708859 4.765726 1.097057 3.016041 16 O 5.346419 5.120402 3.879385 1.457300 1.406030 17 O 4.791052 3.823382 5.182590 1.457190 2.261115 18 C 3.500956 2.190571 3.541013 3.703959 3.684351 19 H 4.126087 2.494191 4.218046 2.886125 3.438031 20 H 4.134400 2.508768 4.189990 4.563967 4.782339 21 C 4.003499 3.541219 2.190623 3.700676 3.386402 22 H 4.785026 4.220126 2.495064 4.535705 4.439292 23 H 4.726660 4.188285 2.508684 2.863986 2.913540 11 12 13 14 15 11 C 0.000000 12 H 2.980695 0.000000 13 H 2.244605 3.887427 0.000000 14 H 1.068188 3.887048 2.898575 0.000000 15 H 3.015834 1.863434 3.919414 3.919328 0.000000 16 O 2.261044 2.083464 2.068664 3.322535 2.083991 17 O 1.405888 2.083427 3.322618 2.068478 2.083831 18 C 3.401779 4.778951 4.234232 3.690196 3.256154 19 H 2.969013 3.898885 4.220930 3.367814 2.398508 20 H 4.462091 5.600453 5.322852 4.685896 3.931168 21 C 3.689608 4.773242 3.663636 4.248945 3.257591 22 H 4.782108 5.566869 4.656580 5.339166 3.902606 23 H 3.405526 3.874389 3.301986 4.196449 2.400677 16 17 18 19 20 16 O 0.000000 17 O 2.332363 0.000000 18 C 3.858045 3.378114 0.000000 19 H 3.412937 2.536944 1.113167 0.000000 20 H 4.844005 4.281313 1.109911 1.773406 0.000000 21 C 3.355529 3.870709 1.542664 2.178495 2.178426 22 H 4.237979 4.842081 2.177752 2.870406 2.277316 23 H 2.482148 3.399323 2.179594 2.274605 2.899308 21 22 23 21 C 0.000000 22 H 1.109568 0.000000 23 H 1.113820 1.773453 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7642837 0.8347182 0.8033970 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.1335009847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000354 0.000005 0.000004 Rot= 1.000000 -0.000007 -0.000044 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575373870334E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.98D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.60D-08 Max=6.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.44D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637188 0.000001289 0.000150692 2 6 -0.000608908 0.000007902 0.000133246 3 6 -0.000448583 0.000000910 0.000030200 4 6 -0.000465442 0.000009732 0.000043558 5 1 -0.000065669 0.000001728 0.000025135 6 1 -0.000060199 -0.000000177 0.000019184 7 1 -0.000036936 -0.000000015 0.000002440 8 1 -0.000041555 0.000001276 0.000005736 9 6 0.000583626 0.000000598 -0.000115144 10 6 0.000366885 -0.000012443 0.000086327 11 6 0.000372523 -0.000009965 0.000076261 12 1 0.000047323 -0.000000331 -0.000015385 13 1 0.000024793 -0.000000473 0.000014987 14 1 0.000025472 -0.000002064 0.000013072 15 1 0.000053875 0.000000849 -0.000007715 16 8 0.000709601 -0.000003039 -0.000087775 17 8 0.000727323 -0.000004977 -0.000118591 18 6 -0.000277939 0.000003338 -0.000073715 19 1 -0.000026150 0.000003532 -0.000014476 20 1 -0.000014412 -0.000004223 -0.000002661 21 6 -0.000210832 -0.000000210 -0.000122175 22 1 0.000007788 -0.000001723 -0.000010326 23 1 -0.000025395 0.000008485 -0.000032874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727323 RMS 0.000211877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 39 Maximum DWI gradient std dev = 0.004715686 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25728 NET REACTION COORDINATE UP TO THIS POINT = 9.51680 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246370 -0.663114 -0.662222 2 6 0 -2.201433 0.796553 -0.598014 3 6 0 -1.594546 1.423552 0.420905 4 6 0 -1.671148 -1.413332 0.289597 5 1 0 -2.775369 -1.102567 -1.504527 6 1 0 -2.690647 1.339856 -1.402923 7 1 0 -1.559989 2.509915 0.489425 8 1 0 -1.703283 -2.501566 0.262165 9 6 0 2.544778 -0.056227 0.384542 10 6 0 1.069070 -0.622326 -1.273523 11 6 0 1.095872 0.720380 -1.210470 12 1 0 3.620694 -0.067497 0.166101 13 1 0 0.557304 -1.363250 -1.848192 14 1 0 0.615617 1.531545 -1.712902 15 1 0 2.265234 -0.100191 1.444477 16 8 0 1.922837 -1.179299 -0.305154 17 8 0 1.969312 1.150054 -0.196123 18 6 0 -0.909884 0.702814 1.543200 19 1 0 0.145684 1.054181 1.581057 20 1 0 -1.369961 1.022470 2.501370 21 6 0 -0.927388 -0.837335 1.456849 22 1 0 -1.354870 -1.252331 2.392885 23 1 0 0.120033 -1.213233 1.408802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461769 0.000000 3 C 2.439716 1.341505 0.000000 4 C 1.341517 2.439805 2.840955 0.000000 5 H 1.087399 2.181243 3.388644 2.129498 0.000000 6 H 2.181263 1.087376 2.129505 3.388813 2.446003 7 H 3.444637 2.128282 1.089070 3.929906 4.301513 8 H 2.128225 3.444655 3.929832 1.089054 2.495549 9 C 4.941571 4.921297 4.396029 4.429986 5.741722 10 C 3.371572 3.628460 3.761855 3.252357 3.881199 11 C 3.658581 3.354568 3.224002 3.802542 4.289069 12 H 5.955109 5.935286 5.430183 5.461695 6.691187 13 H 3.123669 3.719990 4.188738 3.088470 3.360472 14 H 3.756518 3.117524 3.074023 4.232209 4.298924 15 H 5.010952 4.992698 4.274038 4.307342 5.925290 16 O 4.216187 4.582506 4.435537 3.650374 4.849487 17 O 4.612678 4.204949 3.627205 4.478819 5.412783 18 C 2.918191 2.502335 1.499257 2.574707 4.003507 19 H 3.701800 3.213048 2.123862 3.325262 4.764969 20 H 3.690204 3.216919 2.130643 3.303905 4.747438 21 C 2.502105 2.918089 2.574857 1.499143 3.500733 22 H 3.236608 3.722912 3.332642 2.133020 4.150911 23 H 3.192434 3.668209 3.296720 2.121553 4.108903 6 7 8 9 10 6 H 0.000000 7 H 2.495678 0.000000 8 H 4.301620 5.018678 0.000000 9 C 5.705589 4.842023 4.903129 0.000000 10 C 4.242921 4.453186 3.684537 2.290712 0.000000 11 C 3.841682 3.625697 4.514959 2.290526 1.344453 12 H 6.653984 5.795435 5.854797 1.097925 2.981801 13 H 4.249027 4.994876 3.295394 3.262432 1.068230 14 H 3.326291 3.246646 5.054124 3.262201 2.244512 15 H 5.894250 4.728330 4.786815 1.097059 3.015121 16 O 5.369867 5.135342 3.901152 1.457320 1.406014 17 O 4.817428 3.843847 5.199260 1.457204 2.261096 18 C 3.500940 2.190592 3.540986 3.722005 3.688656 19 H 4.126805 2.494021 4.219181 2.901776 3.436851 20 H 4.133818 2.509288 4.188553 4.579271 4.785817 21 C 4.003441 3.541211 2.190651 3.716975 3.389248 22 H 4.786637 4.221342 2.494384 4.546577 4.440151 23 H 4.724827 4.186832 2.509793 2.875267 2.905978 11 12 13 14 15 11 C 0.000000 12 H 2.981681 0.000000 13 H 2.244606 3.888535 0.000000 14 H 1.068210 3.888197 2.898541 0.000000 15 H 3.014877 1.863487 3.918419 3.918270 0.000000 16 O 2.261028 2.083483 2.068691 3.322537 2.083967 17 O 1.405851 2.083434 3.322618 2.068489 2.083806 18 C 3.406768 4.797491 4.233533 3.690007 3.276575 19 H 2.967643 3.916115 4.215821 3.361381 2.417379 20 H 4.466470 5.616774 5.322096 4.686339 3.948675 21 C 3.692513 4.789961 3.661174 4.247326 3.276640 22 H 4.783503 5.578408 4.653541 5.337628 3.915618 23 H 3.398781 3.887370 3.289639 4.186221 2.417029 16 17 18 19 20 16 O 0.000000 17 O 2.332366 0.000000 18 C 3.870798 3.393382 0.000000 19 H 3.421184 2.548172 1.113156 0.000000 20 H 4.854574 4.294589 1.109928 1.773460 0.000000 21 C 3.368290 3.882383 1.542666 2.178243 2.178479 22 H 4.245953 4.850217 2.177744 2.868924 2.277437 23 H 2.487751 3.403049 2.179456 2.274092 2.900372 21 22 23 21 C 0.000000 22 H 1.109561 0.000000 23 H 1.113866 1.773495 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7676995 0.8276324 0.7961402 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7088548010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000328 0.000005 -0.000028 Rot= 1.000000 -0.000008 -0.000056 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.576616018143E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.73D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.95D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.47D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.42D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597234 -0.000000664 0.000141154 2 6 -0.000562540 0.000008293 0.000119910 3 6 -0.000395751 -0.000001545 0.000007790 4 6 -0.000420846 0.000011010 0.000028172 5 1 -0.000062117 0.000002116 0.000026006 6 1 -0.000056026 -0.000000321 0.000018581 7 1 -0.000031711 -0.000000243 0.000000157 8 1 -0.000037748 0.000001476 0.000004614 9 6 0.000546168 0.000001567 -0.000111584 10 6 0.000310877 -0.000011380 0.000110642 11 6 0.000316641 -0.000008985 0.000100993 12 1 0.000042900 -0.000000124 -0.000017612 13 1 0.000020131 -0.000000103 0.000017679 14 1 0.000020796 -0.000002237 0.000015764 15 1 0.000053554 0.000000831 -0.000007455 16 8 0.000634547 -0.000001156 -0.000059392 17 8 0.000651943 -0.000004802 -0.000089621 18 6 -0.000229201 0.000001883 -0.000092783 19 1 -0.000022267 0.000003603 -0.000015505 20 1 -0.000010772 -0.000004480 -0.000004696 21 6 -0.000160994 -0.000002575 -0.000143477 22 1 0.000013296 -0.000001142 -0.000014297 23 1 -0.000023645 0.000008978 -0.000035041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651943 RMS 0.000191847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.006551987 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25729 NET REACTION COORDINATE UP TO THIS POINT = 9.77409 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261370 -0.663003 -0.658846 2 6 0 -2.215453 0.796663 -0.595236 3 6 0 -1.604049 1.423651 0.420973 4 6 0 -1.681509 -1.413246 0.290124 5 1 0 -2.795055 -1.102417 -1.498230 6 1 0 -2.707794 1.339975 -1.398248 7 1 0 -1.568991 2.510012 0.489220 8 1 0 -1.714513 -2.501464 0.263264 9 6 0 2.558405 -0.056171 0.381813 10 6 0 1.076350 -0.622571 -1.270547 11 6 0 1.103300 0.720139 -1.207741 12 1 0 3.633711 -0.067499 0.160441 13 1 0 0.562199 -1.363587 -1.843004 14 1 0 0.620781 1.531191 -1.708234 15 1 0 2.281635 -0.099932 1.442485 16 8 0 1.934529 -1.179357 -0.305992 17 8 0 1.981354 1.150012 -0.197517 18 6 0 -0.915216 0.702854 1.540672 19 1 0 0.140092 1.055221 1.576080 20 1 0 -1.373135 1.021121 2.500361 21 6 0 -0.930949 -0.837240 1.453000 22 1 0 -1.351436 -1.253735 2.391525 23 1 0 0.116827 -1.211301 1.397661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461772 0.000000 3 C 2.439714 1.341495 0.000000 4 C 1.341509 2.439806 2.840969 0.000000 5 H 1.087414 2.181248 3.388636 2.129509 0.000000 6 H 2.181268 1.087390 2.129512 3.388818 2.445995 7 H 3.444629 2.128268 1.089067 3.929917 4.301492 8 H 2.128210 3.444648 3.929835 1.089050 2.495549 9 C 4.968043 4.946885 4.417855 4.452744 5.769638 10 C 3.393551 3.647771 3.772639 3.265983 3.907667 11 C 3.679045 3.375668 3.236878 3.814458 4.313150 12 H 5.981458 5.960750 5.452113 5.484470 6.719470 13 H 3.140954 3.733491 4.193676 3.096276 3.385001 14 H 3.771272 3.134089 3.081389 4.238358 4.318324 15 H 5.037017 5.017966 4.296898 4.331193 5.951937 16 O 4.242252 4.605504 4.452602 3.672300 4.878146 17 O 4.636869 4.230393 3.648634 4.497182 5.438692 18 C 2.918146 2.502302 1.499255 2.574676 4.003464 19 H 3.703270 3.214040 2.124157 3.326445 4.766746 20 H 3.688607 3.215991 2.130541 3.302481 4.745524 21 C 2.502053 2.918023 2.574834 1.499134 3.500709 22 H 3.237547 3.724433 3.333959 2.133139 4.151762 23 H 3.191500 3.666481 3.295195 2.121658 4.108174 6 7 8 9 10 6 H 0.000000 7 H 2.495675 0.000000 8 H 4.301614 5.018677 0.000000 9 C 5.731553 4.861300 4.924565 0.000000 10 C 4.264697 4.461803 3.697530 2.290763 0.000000 11 C 3.865867 3.636545 4.525776 2.290562 1.344449 12 H 6.680208 5.815477 5.876925 1.097914 2.982604 13 H 4.266135 4.998601 3.303717 3.262513 1.068252 14 H 3.348442 3.252998 5.059911 3.262270 2.244505 15 H 5.919248 4.748457 4.809066 1.097060 3.014367 16 O 5.393628 5.149608 3.922693 1.457342 1.406005 17 O 4.844167 3.863439 5.215844 1.457220 2.261079 18 C 3.500930 2.190614 3.540946 3.739668 3.691346 19 H 4.127731 2.493722 4.220550 2.917140 3.434363 20 H 4.133054 2.509949 4.186854 4.594106 4.787635 21 C 4.003381 3.541195 2.190681 3.732707 3.390138 22 H 4.788468 4.222782 2.493621 4.556310 4.438839 23 H 4.722775 4.185143 2.511012 2.885754 2.895966 11 12 13 14 15 11 C 0.000000 12 H 2.982495 0.000000 13 H 2.244608 3.889450 0.000000 14 H 1.068233 3.889152 2.898505 0.000000 15 H 3.014081 1.863545 3.917617 3.917400 0.000000 16 O 2.261013 2.083508 2.068728 3.322542 2.083942 17 O 1.405817 2.083447 3.322621 2.068507 2.083779 18 C 3.410055 4.815726 4.231098 3.687928 3.297568 19 H 2.964744 3.933180 4.209387 3.353256 2.436889 20 H 4.469154 5.632835 5.319508 4.684884 3.966510 21 C 3.693662 4.806176 3.656525 4.243904 3.296123 22 H 4.782952 5.588970 4.648151 5.334180 3.928250 23 H 3.389942 3.899675 3.274669 4.173944 2.433833 16 17 18 19 20 16 O 0.000000 17 O 2.332364 0.000000 18 C 3.882516 3.407545 0.000000 19 H 3.428635 2.558295 1.113144 0.000000 20 H 4.863986 4.306710 1.109949 1.773504 0.000000 21 C 3.379654 3.892927 1.542668 2.178000 2.178531 22 H 4.252023 4.856813 2.177724 2.867209 2.277561 23 H 2.491484 3.405415 2.179348 2.273652 2.901662 21 22 23 21 C 0.000000 22 H 1.109553 0.000000 23 H 1.113921 1.773518 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7716777 0.8208392 0.7890659 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.3076528433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000303 0.000004 -0.000057 Rot= 1.000000 -0.000009 -0.000066 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577749191465E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.92D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.34D-08 Max=6.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.40D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.47D-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 -0.000559987 -0.000002765 0.000133752 2 6 -0.000518879 0.000008594 0.000108731 3 6 -0.000349254 -0.000004185 -0.000011113 4 6 -0.000382259 0.000012243 0.000016847 5 1 -0.000058485 0.000002578 0.000027113 6 1 -0.000051908 -0.000000455 0.000018028 7 1 -0.000027125 -0.000000528 -0.000001803 8 1 -0.000034519 0.000001707 0.000003903 9 6 0.000509364 0.000002426 -0.000107078 10 6 0.000264117 -0.000010002 0.000128594 11 6 0.000270034 -0.000007705 0.000119545 12 1 0.000038334 0.000000027 -0.000018865 13 1 0.000016417 0.000000314 0.000019706 14 1 0.000017064 -0.000002388 0.000017825 15 1 0.000052561 0.000000836 -0.000007707 16 8 0.000568534 0.000000966 -0.000036924 17 8 0.000585812 -0.000004549 -0.000066419 18 6 -0.000188471 0.000000176 -0.000107019 19 1 -0.000019030 0.000003625 -0.000016018 20 1 -0.000007897 -0.000004730 -0.000006335 21 6 -0.000119520 -0.000005275 -0.000159924 22 1 0.000018082 -0.000000444 -0.000018274 23 1 -0.000022986 0.000009534 -0.000036566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585812 RMS 0.000174596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 16 Maximum DWI gradient std dev = 0.008881448 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25729 NET REACTION COORDINATE UP TO THIS POINT = 10.03138 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276746 -0.662904 -0.655391 2 6 0 -2.229586 0.796759 -0.592550 3 6 0 -1.613153 1.423730 0.420617 4 6 0 -1.691807 -1.413176 0.290427 5 1 0 -2.815636 -1.102274 -1.491487 6 1 0 -2.725248 1.340084 -1.393526 7 1 0 -1.577333 2.510089 0.488441 8 1 0 -1.725799 -2.501375 0.264230 9 6 0 2.572262 -0.056088 0.378990 10 6 0 1.083069 -0.622796 -1.266909 11 6 0 1.110184 0.719919 -1.204353 12 1 0 3.646792 -0.067454 0.153928 13 1 0 0.566316 -1.363903 -1.836941 14 1 0 0.625206 1.530855 -1.702704 15 1 0 2.299012 -0.099653 1.440584 16 8 0 1.945983 -1.179393 -0.306481 17 8 0 1.993194 1.149990 -0.198585 18 6 0 -0.919982 0.702860 1.537588 19 1 0 0.135009 1.056364 1.570588 20 1 0 -1.375768 1.019582 2.498831 21 6 0 -0.933767 -0.837167 1.448429 22 1 0 -1.346529 -1.255306 2.389639 23 1 0 0.114325 -1.209250 1.385072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461776 0.000000 3 C 2.439712 1.341488 0.000000 4 C 1.341504 2.439809 2.840980 0.000000 5 H 1.087430 2.181254 3.388629 2.129523 0.000000 6 H 2.181274 1.087403 2.129523 3.388825 2.445992 7 H 3.444622 2.128256 1.089064 3.929927 4.301474 8 H 2.128197 3.444643 3.929834 1.089046 2.495551 9 C 4.995103 4.972824 4.439515 4.475691 5.798503 10 C 3.415249 3.666549 3.782278 3.278709 3.934493 11 C 3.699305 3.396214 3.248453 3.825653 4.337615 12 H 6.008150 5.986310 5.473735 5.507290 6.748424 13 H 3.157604 3.746203 4.197327 3.102780 3.409603 14 H 3.785601 3.149790 3.087106 4.243635 4.337900 15 H 5.064378 5.044342 4.320424 4.356012 5.980127 16 O 4.268482 4.628432 4.469045 3.693842 4.907464 17 O 4.661292 4.255801 3.669343 4.515328 5.465266 18 C 2.918095 2.502272 1.499254 2.574633 4.003412 19 H 3.705055 3.215256 2.124491 3.327867 4.768892 20 H 3.686684 3.214854 2.130412 3.300794 4.743219 21 C 2.502003 2.917954 2.574804 1.499126 3.500688 22 H 3.238588 3.726152 3.335471 2.133267 4.152690 23 H 3.190487 3.664557 3.293469 2.121779 4.107397 6 7 8 9 10 6 H 0.000000 7 H 2.495680 0.000000 8 H 4.301611 5.018674 0.000000 9 C 5.758013 4.880203 4.946305 0.000000 10 C 4.286281 4.469224 3.709877 2.290816 0.000000 11 C 3.889849 3.645958 4.536108 2.290597 1.344445 12 H 6.706614 5.834990 5.899227 1.097906 2.983263 13 H 4.282821 5.001045 3.310975 3.262599 1.068275 14 H 3.370093 3.257483 5.065070 3.262341 2.244497 15 H 5.945436 4.769002 4.832306 1.097062 3.013754 16 O 5.417548 5.163132 3.944025 1.457364 1.406002 17 O 4.871109 3.882079 5.232359 1.457236 2.261064 18 C 3.500924 2.190638 3.540891 3.756876 3.692530 19 H 4.128866 2.493286 4.222167 2.932176 3.430712 20 H 4.132101 2.510758 4.184866 4.608441 4.787910 21 C 4.003315 3.541170 2.190715 3.747802 3.389195 22 H 4.790537 4.224455 2.492769 4.564838 4.435466 23 H 4.720475 4.183197 2.512356 2.895416 2.883643 11 12 13 14 15 11 C 0.000000 12 H 2.983163 0.000000 13 H 2.244611 3.890202 0.000000 14 H 1.068258 3.889943 2.898468 0.000000 15 H 3.013421 1.863607 3.916980 3.916689 0.000000 16 O 2.261000 2.083540 2.068775 3.322549 2.083916 17 O 1.405787 2.083464 3.322627 2.068532 2.083749 18 C 3.411760 4.833562 4.227060 3.684111 3.318939 19 H 2.960483 3.950001 4.201783 3.343633 2.456865 20 H 4.470271 5.648568 5.315224 4.681687 3.984542 21 C 3.693170 4.821795 3.649843 4.238817 3.315848 22 H 4.780558 5.598450 4.640554 5.328949 3.940330 23 H 3.379135 3.911232 3.257235 4.159752 2.450947 16 17 18 19 20 16 O 0.000000 17 O 2.332358 0.000000 18 C 3.893227 3.420645 0.000000 19 H 3.435349 2.567409 1.113131 0.000000 20 H 4.872298 4.317749 1.109973 1.773537 0.000000 21 C 3.389658 3.902377 1.542668 2.177767 2.178584 22 H 4.256226 4.861903 2.177693 2.865243 2.277695 23 H 2.493434 3.406484 2.179270 2.273291 2.903193 21 22 23 21 C 0.000000 22 H 1.109544 0.000000 23 H 1.113982 1.773519 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761824 0.8143392 0.7821877 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.9297888195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000279 0.000003 -0.000083 Rot= 1.000000 -0.000009 -0.000076 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578788136951E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.89D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.29D-08 Max=6.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000525060 -0.000004948 0.000128147 2 6 -0.000477577 0.000008740 0.000099358 3 6 -0.000308231 -0.000006950 -0.000026967 4 6 -0.000348855 0.000013337 0.000009193 5 1 -0.000054767 0.000003106 0.000028381 6 1 -0.000047860 -0.000000568 0.000017470 7 1 -0.000023077 -0.000000869 -0.000003500 8 1 -0.000031760 0.000001958 0.000003554 9 6 0.000473362 0.000003163 -0.000101899 10 6 0.000225667 -0.000008274 0.000140529 11 6 0.000231730 -0.000006093 0.000132349 12 1 0.000033792 0.000000139 -0.000019329 13 1 0.000013546 0.000000758 0.000021062 14 1 0.000014172 -0.000002488 0.000019273 15 1 0.000051004 0.000000840 -0.000008278 16 8 0.000510427 0.000003234 -0.000019710 17 8 0.000527671 -0.000004169 -0.000048032 18 6 -0.000154974 -0.000001779 -0.000116775 19 1 -0.000016342 0.000003592 -0.000016038 20 1 -0.000005735 -0.000004949 -0.000007589 21 6 -0.000085933 -0.000008239 -0.000171627 22 1 0.000022079 0.000000366 -0.000022183 23 1 -0.000023278 0.000010093 -0.000037389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527671 RMS 0.000159604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 14 Maximum DWI gradient std dev = 0.011694442 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25731 NET REACTION COORDINATE UP TO THIS POINT = 10.28869 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292447 -0.662827 -0.651833 2 6 0 -2.243752 0.796833 -0.589956 3 6 0 -1.621826 1.423780 0.419855 4 6 0 -1.702058 -1.413131 0.290563 5 1 0 -2.837029 -1.102142 -1.484281 6 1 0 -2.742869 1.340173 -1.388791 7 1 0 -1.584965 2.510138 0.487088 8 1 0 -1.737182 -2.501309 0.265137 9 6 0 2.586249 -0.055976 0.376104 10 6 0 1.089286 -0.622982 -1.262704 11 6 0 1.116582 0.719737 -1.200392 12 1 0 3.659860 -0.067367 0.146730 13 1 0 0.569755 -1.364176 -1.830138 14 1 0 0.628989 1.530560 -1.696425 15 1 0 2.317138 -0.099359 1.438765 16 8 0 1.957184 -1.179398 -0.306668 17 8 0 2.004818 1.149996 -0.199358 18 6 0 -0.924231 0.702823 1.534014 19 1 0 0.130387 1.057591 1.564712 20 1 0 -1.377965 1.017853 2.496814 21 6 0 -0.935903 -0.837125 1.443203 22 1 0 -1.340243 -1.257039 2.387263 23 1 0 0.112446 -1.207097 1.371145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461782 0.000000 3 C 2.439709 1.341482 0.000000 4 C 1.341501 2.439814 2.840989 0.000000 5 H 1.087446 2.181262 3.388619 2.129541 0.000000 6 H 2.181283 1.087415 2.129537 3.388834 2.445994 7 H 3.444616 2.128248 1.089060 3.929933 4.301457 8 H 2.128184 3.444639 3.929831 1.089041 2.495555 9 C 5.022608 4.998947 4.460884 4.498752 5.828159 10 C 3.436694 3.684780 3.790827 3.290680 3.961646 11 C 3.719392 3.416201 3.258797 3.836249 4.362439 12 H 6.035083 6.011837 5.494935 5.530094 6.777943 13 H 3.173719 3.758169 4.199785 3.108200 3.434306 14 H 3.799593 3.164692 3.091312 4.248202 4.357684 15 H 5.092776 5.071547 4.344372 4.381587 6.009593 16 O 4.294804 4.651194 4.484828 3.715020 4.937329 17 O 4.685888 4.281080 3.689299 4.533274 5.492416 18 C 2.918037 2.502243 1.499255 2.574577 4.003348 19 H 3.707160 3.216695 2.124863 3.329531 4.771411 20 H 3.684418 3.213501 2.130259 3.298828 4.740503 21 C 2.501953 2.917881 2.574767 1.499118 3.500668 22 H 3.239735 3.728076 3.337180 2.133407 4.153699 23 H 3.189385 3.662421 3.291529 2.121917 4.106565 6 7 8 9 10 6 H 0.000000 7 H 2.495692 0.000000 8 H 4.301612 5.018668 0.000000 9 C 5.784772 4.898600 4.968301 0.000000 10 C 4.307584 4.475470 3.721737 2.290871 0.000000 11 C 3.913540 3.653969 4.546084 2.290631 1.344441 12 H 6.733047 5.853850 5.921668 1.097899 2.983800 13 H 4.299043 5.002266 3.317409 3.262689 1.068298 14 H 3.391211 3.260199 5.069759 3.262413 2.244488 15 H 5.972520 4.789736 4.856364 1.097065 3.013260 16 O 5.441482 5.175862 3.965192 1.457387 1.406005 17 O 4.898107 3.899710 5.248842 1.457253 2.261051 18 C 3.500920 2.190665 3.540818 3.773592 3.692376 19 H 4.130210 2.492710 4.224035 2.946875 3.426090 20 H 4.130953 2.511725 4.182573 4.622284 4.786819 21 C 4.003241 3.541131 2.190752 3.762240 3.386618 22 H 4.792854 4.226367 2.491824 4.572160 4.430225 23 H 4.717907 4.180980 2.513834 2.904288 2.869246 11 12 13 14 15 11 C 0.000000 12 H 2.983710 0.000000 13 H 2.244614 3.890818 0.000000 14 H 1.068283 3.890599 2.898427 0.000000 15 H 3.012873 1.863674 3.916482 3.916107 0.000000 16 O 2.260988 2.083576 2.068831 3.322558 2.083888 17 O 1.405758 2.083485 3.322635 2.068561 2.083718 18 C 3.412064 4.850942 4.221610 3.678774 3.340515 19 H 2.955085 3.966532 4.193209 3.332764 2.477150 20 H 4.470008 5.663945 5.309443 4.676963 4.002676 21 C 3.691221 4.836776 3.641366 4.232267 3.335655 22 H 4.776494 5.606811 4.630986 5.322132 3.951747 23 H 3.366569 3.922031 3.237595 4.143859 2.468263 16 17 18 19 20 16 O 0.000000 17 O 2.332350 0.000000 18 C 3.903001 3.432765 0.000000 19 H 3.441419 2.575650 1.113114 0.000000 20 H 4.879615 4.327820 1.110001 1.773561 0.000000 21 C 3.398404 3.910818 1.542667 2.177542 2.178637 22 H 4.258675 4.865579 2.177649 2.863015 2.277841 23 H 2.493769 3.406382 2.179224 2.273015 2.904971 21 22 23 21 C 0.000000 22 H 1.109534 0.000000 23 H 1.114049 1.773497 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7811636 0.8081196 0.7755081 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.5740629075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000258 0.000002 -0.000107 Rot= 1.000000 -0.000010 -0.000084 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579744320910E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.87D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.24D-08 Max=6.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492010 -0.000007134 0.000123941 2 6 -0.000438285 0.000008650 0.000091422 3 6 -0.000271940 -0.000009767 -0.000040132 4 6 -0.000319873 0.000014185 0.000004859 5 1 -0.000050951 0.000003688 0.000029715 6 1 -0.000043876 -0.000000655 0.000016847 7 1 -0.000019496 -0.000001268 -0.000004982 8 1 -0.000029387 0.000002233 0.000003522 9 6 0.000438248 0.000003749 -0.000096228 10 6 0.000194593 -0.000006162 0.000146792 11 6 0.000200735 -0.000004121 0.000139853 12 1 0.000029426 0.000000214 -0.000019171 13 1 0.000011404 0.000001208 0.000021739 14 1 0.000012007 -0.000002519 0.000020126 15 1 0.000048968 0.000000827 -0.000008978 16 8 0.000459173 0.000005549 -0.000007222 17 8 0.000476355 -0.000003607 -0.000033573 18 6 -0.000127889 -0.000003931 -0.000122411 19 1 -0.000014114 0.000003497 -0.000015620 20 1 -0.000004211 -0.000005116 -0.000008469 21 6 -0.000059746 -0.000011384 -0.000178656 22 1 0.000025210 0.000001272 -0.000025911 23 1 -0.000024341 0.000010592 -0.000037465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492010 RMS 0.000146390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 12 Maximum DWI gradient std dev = 0.014934007 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 10.54601 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308429 -0.662780 -0.648143 2 6 0 -2.257883 0.796874 -0.587454 3 6 0 -1.630050 1.423793 0.418709 4 6 0 -1.712295 -1.413121 0.290599 5 1 0 -2.859147 -1.102033 -1.476598 6 1 0 -2.760524 1.340229 -1.384081 7 1 0 -1.591851 2.510149 0.485163 8 1 0 -1.748713 -2.501272 0.266071 9 6 0 2.600284 -0.055838 0.373183 10 6 0 1.095082 -0.623108 -1.258048 11 6 0 1.122576 0.719612 -1.195957 12 1 0 3.672852 -0.067244 0.139011 13 1 0 0.572647 -1.364375 -1.822759 14 1 0 0.632259 1.530332 -1.689523 15 1 0 2.335796 -0.099060 1.437013 16 8 0 1.968135 -1.179365 -0.306612 17 8 0 2.016231 1.150035 -0.199868 18 6 0 -0.928032 0.702731 1.530022 19 1 0 0.126164 1.058869 1.558587 20 1 0 -1.379850 1.015943 2.494352 21 6 0 -0.937453 -0.837122 1.437411 22 1 0 -1.332730 -1.258921 2.384450 23 1 0 0.111072 -1.204869 1.356038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461790 0.000000 3 C 2.439705 1.341479 0.000000 4 C 1.341500 2.439820 2.840996 0.000000 5 H 1.087461 2.181271 3.388608 2.129561 0.000000 6 H 2.181293 1.087426 2.129555 3.388845 2.446003 7 H 3.444611 2.128242 1.089056 3.929937 4.301442 8 H 2.128173 3.444637 3.929823 1.089036 2.495562 9 C 5.050441 5.025110 4.481865 4.521878 5.858465 10 C 3.457954 3.702488 3.798376 3.302089 3.989117 11 C 3.739372 3.435659 3.268022 3.846413 4.387627 12 H 6.062178 6.037224 5.515632 5.552853 6.807936 13 H 3.189446 3.769467 4.201183 3.112816 3.459171 14 H 3.813379 3.178904 3.094193 4.252262 4.377738 15 H 5.121961 5.099319 4.368519 4.407728 6.040076 16 O 4.321170 4.673716 4.499940 3.735890 4.967646 17 O 4.710619 4.306158 3.708496 4.551070 5.520069 18 C 2.917965 2.502214 1.499259 2.574504 4.003267 19 H 3.709579 3.218356 2.125272 3.331436 4.774299 20 H 3.681799 3.211925 2.130080 3.296574 4.737361 21 C 2.501901 2.917800 2.574720 1.499111 3.500648 22 H 3.240987 3.730204 3.339086 2.133556 4.154787 23 H 3.188195 3.660066 3.289370 2.122074 4.105679 6 7 8 9 10 6 H 0.000000 7 H 2.495712 0.000000 8 H 4.301615 5.018659 0.000000 9 C 5.811647 4.916383 4.990531 0.000000 10 C 4.328542 4.480590 3.733310 2.290927 0.000000 11 C 3.936880 3.660642 4.555866 2.290664 1.344436 12 H 6.759373 5.871957 5.944241 1.097893 2.984235 13 H 4.314783 5.002349 3.323320 3.262782 1.068322 14 H 3.411804 3.261282 5.074169 3.262486 2.244478 15 H 6.000216 4.810446 4.881080 1.097067 3.012865 16 O 5.465300 5.187766 3.986272 1.457411 1.406014 17 O 4.925030 3.916303 5.265353 1.457270 2.261039 18 C 3.500918 2.190695 3.540724 3.789818 3.691094 19 H 4.131758 2.491992 4.226153 2.961254 3.420714 20 H 4.129608 2.512854 4.179964 4.635681 4.784588 21 C 4.003156 3.541078 2.190794 3.776052 3.382676 22 H 4.795415 4.228513 2.490785 4.578341 4.423383 23 H 4.715065 4.178483 2.515450 2.912465 2.853098 11 12 13 14 15 11 C 0.000000 12 H 2.984156 0.000000 13 H 2.244617 3.891319 0.000000 14 H 1.068310 3.891143 2.898385 0.000000 15 H 3.012417 1.863744 3.916099 3.915633 0.000000 16 O 2.260977 2.083615 2.068893 3.322569 2.083857 17 O 1.405729 2.083508 3.322645 2.068593 2.083684 18 C 3.411193 4.867844 4.214987 3.672179 3.362155 19 H 2.948804 3.982754 4.183894 3.320938 2.497609 20 H 4.468593 5.678972 5.302416 4.670973 4.020848 21 C 3.688057 4.851131 3.631406 4.224517 3.355427 22 H 4.770999 5.614085 4.619762 5.313979 3.962448 23 H 3.352528 3.932127 3.216092 4.126548 2.485712 16 17 18 19 20 16 O 0.000000 17 O 2.332340 0.000000 18 C 3.911943 3.444021 0.000000 19 H 3.446958 2.583182 1.113094 0.000000 20 H 4.886080 4.337069 1.110033 1.773577 0.000000 21 C 3.406052 3.918383 1.542664 2.177325 2.178689 22 H 4.259561 4.867988 2.177593 2.860520 2.278004 23 H 2.492737 3.405297 2.179208 2.272832 2.906993 21 22 23 21 C 0.000000 22 H 1.109523 0.000000 23 H 1.114120 1.773448 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7865606 0.8021544 0.7690188 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2382311769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000239 0.000001 -0.000126 Rot= 1.000000 -0.000010 -0.000090 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580626250023E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=9.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.20D-08 Max=6.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460345 -0.000009246 0.000120681 2 6 -0.000400631 0.000008266 0.000084576 3 6 -0.000239756 -0.000012562 -0.000050905 4 6 -0.000294629 0.000014699 0.000003528 5 1 -0.000047025 0.000004308 0.000031018 6 1 -0.000039970 -0.000000719 0.000016110 7 1 -0.000016327 -0.000001740 -0.000006277 8 1 -0.000027323 0.000002518 0.000003767 9 6 0.000404049 0.000004148 -0.000090182 10 6 0.000169927 -0.000003650 0.000147770 11 6 0.000176063 -0.000001756 0.000142542 12 1 0.000025366 0.000000271 -0.000018515 13 1 0.000009874 0.000001647 0.000021745 14 1 0.000010452 -0.000002459 0.000020421 15 1 0.000046507 0.000000776 -0.000009649 16 8 0.000413839 0.000007814 0.000000996 17 8 0.000430828 -0.000002843 -0.000022289 18 6 -0.000106391 -0.000006192 -0.000124324 19 1 -0.000012260 0.000003319 -0.000014837 20 1 -0.000003230 -0.000005203 -0.000008998 21 6 -0.000040472 -0.000014599 -0.000181090 22 1 0.000027411 0.000002244 -0.000029309 23 1 -0.000025957 0.000010960 -0.000036780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460345 RMS 0.000134523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.018506068 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25734 NET REACTION COORDINATE UP TO THIS POINT = 10.80335 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324662 -0.662776 -0.644289 2 6 0 -2.271920 0.796869 -0.585042 3 6 0 -1.637822 1.423757 0.417200 4 6 0 -1.722568 -1.413156 0.290611 5 1 0 -2.881909 -1.101958 -1.468425 6 1 0 -2.778091 1.340236 -1.379435 7 1 0 -1.597968 2.510109 0.482669 8 1 0 -1.760462 -2.501274 0.267128 9 6 0 2.614302 -0.055678 0.370250 10 6 0 1.100560 -0.623150 -1.253070 11 6 0 1.128266 0.719569 -1.191151 12 1 0 3.685728 -0.067093 0.130934 13 1 0 0.575147 -1.364466 -1.814993 14 1 0 0.635161 1.530205 -1.682131 15 1 0 2.354785 -0.098776 1.435312 16 8 0 1.978858 -1.179285 -0.306383 17 8 0 2.027449 1.150117 -0.200145 18 6 0 -0.931465 0.702579 1.525693 19 1 0 0.122266 1.060161 1.552346 20 1 0 -1.381550 1.013873 2.491494 21 6 0 -0.938540 -0.837165 1.431159 22 1 0 -1.324194 -1.260926 2.381271 23 1 0 0.110058 -1.202605 1.339945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461799 0.000000 3 C 2.439699 1.341476 0.000000 4 C 1.341501 2.439829 2.841001 0.000000 5 H 1.087476 2.181282 3.388594 2.129583 0.000000 6 H 2.181306 1.087436 2.129575 3.388857 2.446019 7 H 3.444607 2.128241 1.089052 3.929939 4.301429 8 H 2.128162 3.444637 3.929813 1.089030 2.495570 9 C 5.078507 5.051196 4.502388 4.545056 5.889292 10 C 3.479128 3.719722 3.805045 3.313172 4.016926 11 C 3.759342 3.454650 3.276266 3.856344 4.413201 12 H 6.089385 6.062394 5.535772 5.575576 6.838330 13 H 3.204966 3.780203 4.201679 3.116958 3.484287 14 H 3.827119 3.192570 3.095961 4.256051 4.398151 15 H 5.151705 5.127417 4.392672 4.434269 6.071328 16 O 4.347556 4.695949 4.514396 3.756547 4.998337 17 O 4.735474 4.330993 3.726956 4.568789 5.548168 18 C 2.917878 2.502181 1.499265 2.574413 4.003164 19 H 3.712301 3.220229 2.125716 3.333569 4.777539 20 H 3.678824 3.210128 2.129876 3.294032 4.733790 21 C 2.501845 2.917711 2.574661 1.499105 3.500626 22 H 3.242335 3.732522 3.341177 2.133714 4.155948 23 H 3.186920 3.657498 3.286993 2.122251 4.104745 6 7 8 9 10 6 H 0.000000 7 H 2.495741 0.000000 8 H 4.301620 5.018647 0.000000 9 C 5.838483 4.933469 5.012997 0.000000 10 C 4.349113 4.484657 3.744836 2.290984 0.000000 11 C 3.959836 3.666068 4.565650 2.290696 1.344432 12 H 6.785481 5.889238 5.966974 1.097887 2.984588 13 H 4.330049 5.001400 3.329058 3.262877 1.068347 14 H 3.431909 3.260895 5.078528 3.262559 2.244466 15 H 6.028264 4.830948 4.906313 1.097070 3.012548 16 O 5.488896 5.198837 4.007379 1.457434 1.406026 17 O 4.951776 3.931851 5.281976 1.457288 2.261029 18 C 3.500915 2.190728 3.540606 3.805583 3.688930 19 H 4.133504 2.491137 4.228506 2.975348 3.414814 20 H 4.128066 2.514147 4.177036 4.648704 4.781472 21 C 4.003057 3.541006 2.190840 3.789319 3.377694 22 H 4.798206 4.230880 2.489658 4.583512 4.415272 23 H 4.711950 4.175706 2.517205 2.920101 2.835593 11 12 13 14 15 11 C 0.000000 12 H 2.984520 0.000000 13 H 2.244621 3.891725 0.000000 14 H 1.068337 3.891597 2.898340 0.000000 15 H 3.012033 1.863817 3.915809 3.915244 0.000000 16 O 2.260966 2.083657 2.068961 3.322580 2.083824 17 O 1.405701 2.083532 3.322656 2.068626 2.083650 18 C 3.409402 4.884283 4.207461 3.664617 3.383752 19 H 2.941907 3.998672 4.174073 3.308451 2.518129 20 H 4.466281 5.693684 5.294429 4.663997 4.039023 21 C 3.683968 4.864921 3.620330 4.215869 3.375089 22 H 4.764360 5.620371 4.607260 5.304783 3.972445 23 H 3.337357 3.941638 3.193139 4.108154 2.503265 16 17 18 19 20 16 O 0.000000 17 O 2.332329 0.000000 18 C 3.920190 3.454559 0.000000 19 H 3.452090 2.590181 1.113069 0.000000 20 H 4.891870 4.345659 1.110069 1.773584 0.000000 21 C 3.412815 3.925243 1.542660 2.177118 2.178741 22 H 4.259143 4.869327 2.177522 2.857762 2.278190 23 H 2.490653 3.403464 2.179220 2.272746 2.909250 21 22 23 21 C 0.000000 22 H 1.109512 0.000000 23 H 1.114192 1.773370 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923037 0.7964070 0.7627021 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.9191620348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000224 -0.000002 -0.000142 Rot= 1.000000 -0.000010 -0.000094 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581439922584E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.28D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=9.93D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.16D-08 Max=6.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429621 -0.000011197 0.000117936 2 6 -0.000364314 0.000007525 0.000078491 3 6 -0.000211138 -0.000015276 -0.000059530 4 6 -0.000272479 0.000014797 0.000004859 5 1 -0.000042982 0.000004949 0.000032185 6 1 -0.000036143 -0.000000761 0.000015229 7 1 -0.000013533 -0.000002295 -0.000007407 8 1 -0.000025499 0.000002815 0.000004250 9 6 0.000370741 0.000004323 -0.000083825 10 6 0.000150730 -0.000000733 0.000143918 11 6 0.000156731 0.000000997 0.000140933 12 1 0.000021704 0.000000315 -0.000017469 13 1 0.000008841 0.000002057 0.000021102 14 1 0.000009399 -0.000002301 0.000020206 15 1 0.000043673 0.000000672 -0.000010162 16 8 0.000373558 0.000009943 0.000005329 17 8 0.000390166 -0.000001867 -0.000013479 18 6 -0.000089647 -0.000008443 -0.000122948 19 1 -0.000010710 0.000003056 -0.000013779 20 1 -0.000002683 -0.000005184 -0.000009203 21 6 -0.000027534 -0.000017770 -0.000179069 22 1 0.000028634 0.000003241 -0.000032215 23 1 -0.000027894 0.000011135 -0.000035353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429621 RMS 0.000123643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 10 Maximum DWI gradient std dev = 0.022312024 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25735 NET REACTION COORDINATE UP TO THIS POINT = 11.06070 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341124 -0.662830 -0.640238 2 6 0 -2.285815 0.796800 -0.582719 3 6 0 -1.645148 1.423661 0.415353 4 6 0 -1.732941 -1.413248 0.290685 5 1 0 -2.905238 -1.101933 -1.459750 6 1 0 -2.795460 1.340172 -1.374898 7 1 0 -1.603304 2.510005 0.479602 8 1 0 -1.772514 -2.501325 0.268417 9 6 0 2.628253 -0.055504 0.367325 10 6 0 1.105837 -0.623076 -1.247909 11 6 0 1.133765 0.719639 -1.186084 12 1 0 3.698463 -0.066917 0.122654 13 1 0 0.577422 -1.364404 -1.807041 14 1 0 0.637859 1.530220 -1.674384 15 1 0 2.373924 -0.098536 1.433642 16 8 0 1.989386 -1.179150 -0.306063 17 8 0 2.038502 1.150248 -0.200214 18 6 0 -0.934619 0.702357 1.521104 19 1 0 0.118617 1.061418 1.546106 20 1 0 -1.383188 1.011680 2.488288 21 6 0 -0.939309 -0.837265 1.424567 22 1 0 -1.314874 -1.263017 2.377812 23 1 0 0.109236 -1.200358 1.323090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461810 0.000000 3 C 2.439693 1.341475 0.000000 4 C 1.341503 2.439839 2.841003 0.000000 5 H 1.087490 2.181296 3.388577 2.129605 0.000000 6 H 2.181322 1.087446 2.129597 3.388869 2.446043 7 H 3.444605 2.128243 1.089046 3.929937 4.301419 8 H 2.128152 3.444639 3.929799 1.089024 2.495580 9 C 5.106734 5.077113 4.522410 4.568299 5.920535 10 C 3.500341 3.736553 3.810970 3.324200 4.045108 11 C 3.779421 3.473260 3.283688 3.866272 4.439207 12 H 6.116676 6.087294 5.555329 5.598303 6.869070 13 H 3.220488 3.790501 4.201447 3.120996 3.509761 14 H 3.840998 3.205855 3.096849 4.259834 4.419030 15 H 5.181803 5.155629 4.416666 4.461071 6.103120 16 O 4.373965 4.717866 4.528233 3.777119 5.029343 17 O 4.760462 4.355566 3.744724 4.586532 5.576675 18 C 2.917772 2.502144 1.499272 2.574302 4.003035 19 H 3.715301 3.222300 2.126192 3.335914 4.781104 20 H 3.675500 3.208114 2.129651 3.291210 4.729799 21 C 2.501786 2.917609 2.574589 1.499098 3.500601 22 H 3.243769 3.735012 3.343436 2.133881 4.157173 23 H 3.185569 3.654725 3.284406 2.122450 4.103770 6 7 8 9 10 6 H 0.000000 7 H 2.495779 0.000000 8 H 4.301627 5.018631 0.000000 9 C 5.865144 4.949800 5.035730 0.000000 10 C 4.369278 4.487754 3.756590 2.291041 0.000000 11 C 3.982401 3.670350 4.575658 2.290725 1.344428 12 H 6.811285 5.905648 5.989923 1.097881 2.984873 13 H 4.344860 4.999535 3.335013 3.262973 1.068372 14 H 3.451592 3.259209 5.083082 3.262632 2.244453 15 H 6.056427 4.851085 4.931946 1.097073 3.012292 16 O 5.512181 5.209084 4.028656 1.457457 1.406040 17 O 4.978267 3.946371 5.298815 1.457307 2.261019 18 C 3.500909 2.190767 3.540462 3.820945 3.686145 19 H 4.135434 2.490151 4.231076 2.989199 3.408613 20 H 4.126333 2.515601 4.173800 4.661441 4.777745 21 C 4.002940 3.540913 2.190892 3.802159 3.372036 22 H 4.801204 4.233449 2.488451 4.587853 4.406270 23 H 4.708575 4.172656 2.519094 2.927392 2.817180 11 12 13 14 15 11 C 0.000000 12 H 2.984819 0.000000 13 H 2.244625 3.892055 0.000000 14 H 1.068364 3.891978 2.898292 0.000000 15 H 3.011706 1.863892 3.915593 3.914920 0.000000 16 O 2.260956 2.083700 2.069032 3.322591 2.083787 17 O 1.405672 2.083556 3.322667 2.068661 2.083616 18 C 3.406961 4.900296 4.199324 3.656390 3.405222 19 H 2.934656 4.014306 4.163977 3.295595 2.538612 20 H 4.463335 5.708133 5.285794 4.656324 4.057185 21 C 3.679278 4.878252 3.608551 4.206654 3.394601 22 H 4.756902 5.625828 4.593915 5.294868 3.981796 23 H 3.321446 3.950733 3.169200 4.089052 2.520922 16 17 18 19 20 16 O 0.000000 17 O 2.332318 0.000000 18 C 3.927901 3.464533 0.000000 19 H 3.456942 2.596822 1.113039 0.000000 20 H 4.897181 4.353758 1.110108 1.773584 0.000000 21 C 3.418950 3.931600 1.542653 2.176919 2.178791 22 H 4.257740 4.869825 2.177438 2.854755 2.278402 23 H 2.487881 3.401157 2.179258 2.272763 2.911722 21 22 23 21 C 0.000000 22 H 1.109500 0.000000 23 H 1.114262 1.773260 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7983167 0.7908328 0.7565330 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.6130681773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000213 -0.000004 -0.000153 Rot= 1.000000 -0.000010 -0.000097 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582189384252E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.05D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=9.84D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.81D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=5.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399468 -0.000012896 0.000115296 2 6 -0.000329107 0.000006394 0.000072883 3 6 -0.000185622 -0.000017852 -0.000066225 4 6 -0.000252815 0.000014428 0.000008502 5 1 -0.000038832 0.000005597 0.000033125 6 1 -0.000032403 -0.000000793 0.000014187 7 1 -0.000011085 -0.000002945 -0.000008384 8 1 -0.000023857 0.000003128 0.000004935 9 6 0.000338288 0.000004239 -0.000077194 10 6 0.000136053 0.000002566 0.000135793 11 6 0.000141798 0.000004116 0.000135612 12 1 0.000018495 0.000000355 -0.000016121 13 1 0.000008193 0.000002428 0.000019857 14 1 0.000008742 -0.000002044 0.000019539 15 1 0.000040513 0.000000506 -0.000010429 16 8 0.000337532 0.000011864 0.000006184 17 8 0.000353556 -0.000000710 -0.000006535 18 6 -0.000076856 -0.000010544 -0.000118763 19 1 -0.000009403 0.000002708 -0.000012533 20 1 -0.000002468 -0.000005036 -0.000009121 21 6 -0.000020220 -0.000020798 -0.000172872 22 1 0.000028882 0.000004216 -0.000034485 23 1 -0.000029914 0.000011073 -0.000033251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399468 RMS 0.000113473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 13 Maximum DWI gradient std dev = 0.026278061 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25736 NET REACTION COORDINATE UP TO THIS POINT = 11.31805 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357799 -0.662960 -0.635957 2 6 0 -2.299529 0.796649 -0.580489 3 6 0 -1.652042 1.423490 0.413183 4 6 0 -1.743492 -1.413409 0.290915 5 1 0 -2.929060 -1.101977 -1.450566 6 1 0 -2.812529 1.340010 -1.370518 7 1 0 -1.607859 2.509821 0.475955 8 1 0 -1.784969 -2.501435 0.270059 9 6 0 2.642100 -0.055327 0.364424 10 6 0 1.111037 -0.622850 -1.242710 11 6 0 1.139194 0.719856 -1.180861 12 1 0 3.711048 -0.066724 0.114319 13 1 0 0.579649 -1.364138 -1.799118 14 1 0 0.640518 1.530426 -1.666408 15 1 0 2.393047 -0.098382 1.431988 16 8 0 1.999764 -1.178950 -0.305741 17 8 0 2.049429 1.150434 -0.200096 18 6 0 -0.937584 0.702061 1.516332 19 1 0 0.115145 1.062587 1.539966 20 1 0 -1.384877 1.009412 2.484785 21 6 0 -0.939918 -0.837428 1.417766 22 1 0 -1.305032 -1.265147 2.374172 23 1 0 0.108426 -1.198184 1.305711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461824 0.000000 3 C 2.439684 1.341475 0.000000 4 C 1.341506 2.439851 2.841004 0.000000 5 H 1.087503 2.181312 3.388557 2.129628 0.000000 6 H 2.181340 1.087454 2.129622 3.388880 2.446076 7 H 3.444604 2.128248 1.089040 3.929932 4.301411 8 H 2.128143 3.444642 3.929783 1.089017 2.495591 9 C 5.135073 5.102786 4.541909 4.591646 5.952100 10 C 3.521729 3.753062 3.816293 3.335464 4.073715 11 C 3.799745 3.491584 3.290453 3.876445 4.465704 12 H 6.144047 6.111890 5.574297 5.621099 6.900119 13 H 3.236232 3.800490 4.200666 3.125324 3.535712 14 H 3.855214 3.218932 3.097090 4.263892 4.440498 15 H 5.212071 5.183765 4.440361 4.488018 6.135238 16 O 4.400414 4.739451 4.541502 3.797754 5.060618 17 O 4.785607 4.379875 3.761856 4.604414 5.605568 18 C 2.917643 2.502099 1.499282 2.574169 4.002875 19 H 3.718549 3.224547 2.126697 3.338445 4.784956 20 H 3.671843 3.205895 2.129406 3.288120 4.725405 21 C 2.501720 2.917495 2.574502 1.499093 3.500571 22 H 3.245277 3.737653 3.345842 2.134054 4.158450 23 H 3.184149 3.651761 3.281620 2.122672 4.102760 6 7 8 9 10 6 H 0.000000 7 H 2.495826 0.000000 8 H 4.301636 5.018611 0.000000 9 C 5.891517 4.965338 5.058784 0.000000 10 C 4.389023 4.489971 3.768873 2.291096 0.000000 11 C 4.004582 3.673598 4.586133 2.290751 1.344425 12 H 6.836717 5.921160 6.013175 1.097876 2.985106 13 H 4.359241 4.996870 3.341610 3.263068 1.068396 14 H 3.470928 3.256399 5.088103 3.262702 2.244439 15 H 6.084492 4.870727 4.957879 1.097075 3.012080 16 O 5.535077 5.218528 4.050274 1.457480 1.406056 17 O 5.004445 3.959891 5.315995 1.457326 2.261009 18 C 3.500900 2.190810 3.540289 3.835971 3.683008 19 H 4.137530 2.489046 4.233835 3.002854 3.402321 20 H 4.124420 2.517210 4.170268 4.673986 4.773687 21 C 4.002804 3.540796 2.190950 3.814717 3.366095 22 H 4.804382 4.236191 2.487175 4.591579 4.396790 23 H 4.704956 4.169345 2.521108 2.934561 2.798337 11 12 13 14 15 11 C 0.000000 12 H 2.985068 0.000000 13 H 2.244630 3.892323 0.000000 14 H 1.068390 3.892304 2.898244 0.000000 15 H 3.011419 1.863969 3.915431 3.914644 0.000000 16 O 2.260947 2.083744 2.069105 3.322602 2.083747 17 O 1.405641 2.083580 3.322679 2.068695 2.083582 18 C 3.404141 4.915939 4.190870 3.647798 3.426504 19 H 2.927293 4.029681 4.153823 3.282640 2.558974 20 H 4.460016 5.722380 5.276830 4.648234 4.075329 21 C 3.674331 4.891262 3.596506 4.197219 3.413950 22 H 4.748972 5.630648 4.580193 5.284569 3.990594 23 H 3.305208 3.959608 3.144767 4.069635 2.538701 16 17 18 19 20 16 O 0.000000 17 O 2.332307 0.000000 18 C 3.935247 3.474106 0.000000 19 H 3.461635 2.603265 1.113003 0.000000 20 H 4.902220 4.361529 1.110151 1.773577 0.000000 21 C 3.424741 3.937673 1.542643 2.176729 2.178839 22 H 4.255707 4.869732 2.177341 2.851516 2.278647 23 H 2.484816 3.398669 2.179319 2.272885 2.914387 21 22 23 21 C 0.000000 22 H 1.109487 0.000000 23 H 1.114328 1.773120 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8045184 0.7853838 0.7504833 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.3157940961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000206 -0.000007 -0.000160 Rot= 1.000000 -0.000009 -0.000098 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582877353129E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.73D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.27D-05 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=9.70D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.07D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.31D-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 -0.000369668 -0.000014235 0.000112451 2 6 -0.000294896 0.000004845 0.000067495 3 6 -0.000162798 -0.000020241 -0.000071190 4 6 -0.000235054 0.000013568 0.000014058 5 1 -0.000034636 0.000006232 0.000033756 6 1 -0.000028755 -0.000000828 0.000012971 7 1 -0.000008942 -0.000003706 -0.000009228 8 1 -0.000022321 0.000003475 0.000005772 9 6 0.000306669 0.000003915 -0.000070314 10 6 0.000124910 0.000006227 0.000124041 11 6 0.000130347 0.000007539 0.000127232 12 1 0.000015767 0.000000392 -0.000014552 13 1 0.000007825 0.000002746 0.000018085 14 1 0.000008384 -0.000001701 0.000018494 15 1 0.000037088 0.000000270 -0.000010392 16 8 0.000305022 0.000013473 0.000004075 17 8 0.000320303 0.000000553 -0.000000916 18 6 -0.000067270 -0.000012355 -0.000112278 19 1 -0.000008295 0.000002292 -0.000011177 20 1 -0.000002491 -0.000004755 -0.000008794 21 6 -0.000017594 -0.000023586 -0.000162959 22 1 0.000028226 0.000005121 -0.000036026 23 1 -0.000031820 0.000010758 -0.000030605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369668 RMS 0.000103826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 96 Maximum DWI gradient std dev = 0.030620119 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25736 NET REACTION COORDINATE UP TO THIS POINT = 11.57542 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374679 -0.663185 -0.631411 2 6 0 -2.313023 0.796390 -0.578362 3 6 0 -1.658516 1.423229 0.410703 4 6 0 -1.754305 -1.413652 0.291401 5 1 0 -2.953314 -1.102115 -1.440862 6 1 0 -2.829197 1.339716 -1.366354 7 1 0 -1.611626 2.509540 0.471707 8 1 0 -1.797936 -2.501617 0.272187 9 6 0 2.655811 -0.055161 0.361569 10 6 0 1.116281 -0.622431 -1.237621 11 6 0 1.144674 0.720260 -1.175583 12 1 0 3.723477 -0.066522 0.106075 13 1 0 0.582000 -1.363606 -1.791450 14 1 0 0.643306 1.530880 -1.658322 15 1 0 2.411995 -0.098367 1.430338 16 8 0 2.010038 -1.178677 -0.305515 17 8 0 2.060270 1.150681 -0.199798 18 6 0 -0.940450 0.701687 1.511449 19 1 0 0.111776 1.063617 1.534019 20 1 0 -1.386726 1.007127 2.481028 21 6 0 -0.940524 -0.837663 1.410892 22 1 0 -1.294924 -1.267266 2.370463 23 1 0 0.107454 -1.196144 1.288044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461840 0.000000 3 C 2.439675 1.341475 0.000000 4 C 1.341509 2.439865 2.841004 0.000000 5 H 1.087516 2.181331 3.388534 2.129651 0.000000 6 H 2.181362 1.087461 2.129648 3.388891 2.446119 7 H 3.444605 2.128259 1.089033 3.929925 4.301407 8 H 2.128134 3.444648 3.929764 1.089009 2.495604 9 C 5.163480 5.128150 4.560863 4.615143 5.983908 10 C 3.543437 3.769323 3.821151 3.347268 4.102805 11 C 3.820455 3.509720 3.296717 3.887120 4.492764 12 H 6.171499 6.136156 5.592675 5.644042 6.931451 13 H 3.252419 3.810292 4.199505 3.130351 3.562265 14 H 3.869974 3.231976 3.096908 4.268517 4.462693 15 H 5.242335 5.211647 4.463628 4.514999 6.167483 16 O 4.426927 4.760693 4.554248 3.818613 5.092125 17 O 4.810942 4.403921 3.778407 4.622561 5.634834 18 C 2.917488 2.502045 1.499294 2.574012 4.002682 19 H 3.722014 3.226951 2.127227 3.341141 4.789060 20 H 3.667870 3.203483 2.129145 3.284776 4.720628 21 C 2.501648 2.917364 2.574398 1.499088 3.500537 22 H 3.246849 3.740423 3.348376 2.134235 4.159775 23 H 3.182662 3.648612 3.278642 2.122912 4.101716 6 7 8 9 10 6 H 0.000000 7 H 2.495884 0.000000 8 H 4.301646 5.018587 0.000000 9 C 5.917492 4.980044 5.082224 0.000000 10 C 4.408332 4.491383 3.781999 2.291148 0.000000 11 C 4.026384 3.675904 4.597334 2.290775 1.344423 12 H 6.861712 5.935748 6.036828 1.097870 2.985302 13 H 4.373205 4.993509 3.349293 3.263160 1.068421 14 H 3.489995 3.252617 5.093875 3.262769 2.244425 15 H 6.112255 4.889752 4.984019 1.097078 3.011897 16 O 5.557507 5.227186 4.072417 1.457502 1.406071 17 O 5.030256 3.972434 5.333648 1.457347 2.261000 18 C 3.500885 2.190861 3.540087 3.850732 3.679785 19 H 4.139773 2.487833 4.236758 3.016359 3.396142 20 H 4.122340 2.518967 4.166457 4.686435 4.769576 21 C 4.002644 3.540652 2.191015 3.827142 3.360267 22 H 4.807718 4.239085 2.485841 4.594906 4.387253 23 H 4.701099 4.165781 2.523240 2.941822 2.779544 11 12 13 14 15 11 C 0.000000 12 H 2.985281 0.000000 13 H 2.244636 3.892546 0.000000 14 H 1.068416 3.892589 2.898194 0.000000 15 H 3.011158 1.864047 3.915307 3.914400 0.000000 16 O 2.260937 2.083787 2.069178 3.322611 2.083704 17 O 1.405608 2.083603 3.322691 2.068726 2.083549 18 C 3.401209 4.931272 4.182395 3.639134 3.447544 19 H 2.920054 4.044827 4.143823 3.269848 2.579141 20 H 4.456577 5.736489 5.267858 4.639997 4.093453 21 C 3.669472 4.904092 3.584646 4.187910 3.433122 22 H 4.740921 5.635033 4.566579 5.274227 3.998927 23 H 3.289055 3.968466 3.120340 4.050293 2.556613 16 17 18 19 20 16 O 0.000000 17 O 2.332297 0.000000 18 C 3.942399 3.483430 0.000000 19 H 3.466290 2.609661 1.112961 0.000000 20 H 4.907196 4.369121 1.110198 1.773563 0.000000 21 C 3.430475 3.943679 1.542631 2.176548 2.178885 22 H 4.253408 4.869296 2.177231 2.848063 2.278929 23 H 2.481846 3.396285 2.179398 2.273113 2.917223 21 22 23 21 C 0.000000 22 H 1.109475 0.000000 23 H 1.114387 1.772951 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8108242 0.7800132 0.7445256 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.0231801937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000204 -0.000011 -0.000163 Rot= 1.000000 -0.000007 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583505866958E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=9.49D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.02D-08 Max=5.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340214 -0.000015118 0.000109092 2 6 -0.000261645 0.000002873 0.000062169 3 6 -0.000142281 -0.000022390 -0.000074742 4 6 -0.000218676 0.000012248 0.000021179 5 1 -0.000030374 0.000006879 0.000034080 6 1 -0.000025236 -0.000000875 0.000011601 7 1 -0.000007102 -0.000004604 -0.000009939 8 1 -0.000020886 0.000003872 0.000006752 9 6 0.000275916 0.000003247 -0.000063203 10 6 0.000116442 0.000010103 0.000109558 11 6 0.000121474 0.000011158 0.000116505 12 1 0.000013513 0.000000432 -0.000012844 13 1 0.000007630 0.000003017 0.000015883 14 1 0.000008231 -0.000001276 0.000017149 15 1 0.000033472 -0.000000024 -0.000010032 16 8 0.000275262 0.000014807 -0.000000444 17 8 0.000289815 0.000001903 0.000003829 18 6 -0.000060189 -0.000013801 -0.000104003 19 1 -0.000007337 0.000001835 -0.000009755 20 1 -0.000002702 -0.000004352 -0.000008264 21 6 -0.000018496 -0.000026089 -0.000150127 22 1 0.000026849 0.000005915 -0.000036853 23 1 -0.000033466 0.000010239 -0.000027592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340214 RMS 0.000094606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 17 Maximum DWI gradient std dev = 0.035137354 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25736 NET REACTION COORDINATE UP TO THIS POINT = 11.83278 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391752 -0.663529 -0.626567 2 6 0 -2.326248 0.795998 -0.576356 3 6 0 -1.664574 1.422861 0.407914 4 6 0 -1.765466 -1.413993 0.292250 5 1 0 -2.977939 -1.102374 -1.430629 6 1 0 -2.845350 1.339251 -1.362481 7 1 0 -1.614588 2.509141 0.466825 8 1 0 -1.811536 -2.501880 0.274952 9 6 0 2.669350 -0.055028 0.358781 10 6 0 1.121682 -0.621770 -1.232793 11 6 0 1.150317 0.720896 -1.170343 12 1 0 3.735748 -0.066322 0.098068 13 1 0 0.584635 -1.362736 -1.784266 14 1 0 0.646386 1.531649 -1.650236 15 1 0 2.430610 -0.098553 1.428684 16 8 0 2.020245 -1.178322 -0.305481 17 8 0 2.071059 1.150995 -0.199319 18 6 0 -0.943301 0.701235 1.506523 19 1 0 0.108441 1.064464 1.528363 20 1 0 -1.388852 1.004880 2.477057 21 6 0 -0.941269 -0.837975 1.404074 22 1 0 -1.284769 -1.269330 2.366803 23 1 0 0.106166 -1.194286 1.270290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461858 0.000000 3 C 2.439664 1.341476 0.000000 4 C 1.341513 2.439880 2.841003 0.000000 5 H 1.087527 2.181352 3.388507 2.129673 0.000000 6 H 2.181387 1.087466 2.129676 3.388899 2.446172 7 H 3.444608 2.128273 1.089024 3.929914 4.301407 8 H 2.128127 3.444656 3.929742 1.089000 2.495620 9 C 5.191911 5.153128 4.579244 4.638837 6.015879 10 C 3.565596 3.785393 3.825658 3.359911 4.132435 11 C 3.841690 3.527742 3.302615 3.898554 4.520461 12 H 6.199033 6.160052 5.610451 5.667211 6.963040 13 H 3.269257 3.820003 4.198113 3.136483 3.589539 14 H 3.885484 3.245143 3.096507 4.274002 4.485760 15 H 5.272422 5.239095 4.486336 4.541907 6.199656 16 O 4.453518 4.781560 4.566506 3.839848 5.123824 17 O 4.836498 4.427695 3.794416 4.641091 5.664466 18 C 2.917305 2.501981 1.499307 2.573831 4.002452 19 H 3.725674 3.229494 2.127778 3.343988 4.793388 20 H 3.663588 3.200887 2.128870 3.281184 4.715477 21 C 2.501567 2.917214 2.574274 1.499084 3.500497 22 H 3.248488 3.743320 3.351029 2.134424 4.161152 23 H 3.181095 3.645266 3.275465 2.123167 4.100624 6 7 8 9 10 6 H 0.000000 7 H 2.495952 0.000000 8 H 4.301656 5.018559 0.000000 9 C 5.942952 4.993873 5.106119 0.000000 10 C 4.427163 4.492046 3.796299 2.291196 0.000000 11 C 4.047794 3.677342 4.609527 2.290794 1.344422 12 H 6.886196 5.949377 6.060990 1.097863 2.985474 13 H 4.386735 4.989532 3.358522 3.263247 1.068444 14 H 3.508852 3.247991 5.100696 3.262833 2.244411 15 H 6.139515 4.908042 5.010278 1.097080 3.011728 16 O 5.579376 5.235060 4.095272 1.457522 1.406084 17 O 5.055637 3.984005 5.351914 1.457368 2.260990 18 C 3.500863 2.190918 3.539852 3.865294 3.676731 19 H 4.142145 2.486520 4.239831 3.029759 3.390283 20 H 4.120102 2.520871 4.162367 4.698884 4.765686 21 C 4.002458 3.540477 2.191088 3.839559 3.354934 22 H 4.811202 4.242115 2.484453 4.598015 4.378063 23 H 4.696992 4.161961 2.525487 2.949351 2.761245 11 12 13 14 15 11 C 0.000000 12 H 2.985470 0.000000 13 H 2.244642 3.892735 0.000000 14 H 1.068441 3.892845 2.898145 0.000000 15 H 3.010912 1.864125 3.915205 3.914175 0.000000 16 O 2.260926 2.083830 2.069248 3.322619 2.083658 17 O 1.405573 2.083625 3.322703 2.068755 2.083518 18 C 3.398417 4.946352 4.174190 3.630678 3.468285 19 H 2.913169 4.059775 4.134195 3.257474 2.599041 20 H 4.453263 5.750530 5.259195 4.631871 4.111562 21 C 3.665028 4.916867 3.573412 4.179065 3.452089 22 H 4.733080 5.639147 4.553545 5.264167 4.006848 23 H 3.273356 3.977471 3.096388 4.031381 2.574638 16 17 18 19 20 16 O 0.000000 17 O 2.332289 0.000000 18 C 3.949519 3.492642 0.000000 19 H 3.471033 2.616150 1.112913 0.000000 20 H 4.912314 4.376680 1.110248 1.773544 0.000000 21 C 3.436420 3.949809 1.542617 2.176376 2.178930 22 H 4.251176 4.868731 2.177110 2.844400 2.279259 23 H 2.479316 3.394245 2.179492 2.273446 2.920222 21 22 23 21 C 0.000000 22 H 1.109462 0.000000 23 H 1.114439 1.772758 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8171473 0.7746801 0.7386375 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7314315360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000205 -0.000015 -0.000163 Rot= 1.000000 -0.000004 -0.000095 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584076888751E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=9.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=9.19D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=3.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=5.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.22D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.16D-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 -0.000311275 -0.000015412 0.000105142 2 6 -0.000229425 0.000000457 0.000056689 3 6 -0.000123694 -0.000024264 -0.000077120 4 6 -0.000203214 0.000010505 0.000029481 5 1 -0.000026157 0.000007546 0.000034102 6 1 -0.000021856 -0.000000950 0.000010081 7 1 -0.000005522 -0.000005658 -0.000010541 8 1 -0.000019503 0.000004388 0.000007844 9 6 0.000246125 0.000002292 -0.000055917 10 6 0.000109687 0.000014134 0.000093254 11 6 0.000114348 0.000014842 0.000104212 12 1 0.000011712 0.000000466 -0.000011070 13 1 0.000007508 0.000003236 0.000013380 14 1 0.000008192 -0.000000797 0.000015596 15 1 0.000029744 -0.000000367 -0.000009359 16 8 0.000247645 0.000015798 -0.000006620 17 8 0.000261653 0.000003235 0.000008068 18 6 -0.000055051 -0.000014853 -0.000094435 19 1 -0.000006519 0.000001379 -0.000008287 20 1 -0.000003060 -0.000003874 -0.000007586 21 6 -0.000021530 -0.000028317 -0.000135351 22 1 0.000025027 0.000006600 -0.000037122 23 1 -0.000034839 0.000009614 -0.000024437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311275 RMS 0.000085796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 19 Maximum DWI gradient std dev = 0.039931693 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25735 NET REACTION COORDINATE UP TO THIS POINT = 12.09013 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409007 -0.664018 -0.621390 2 6 0 -2.339139 0.795438 -0.574505 3 6 0 -1.670202 1.422367 0.404803 4 6 0 -1.777055 -1.414445 0.293576 5 1 0 -3.002892 -1.102785 -1.419841 6 1 0 -2.860846 1.338567 -1.358996 7 1 0 -1.616703 2.508600 0.461254 8 1 0 -1.825901 -2.502235 0.278527 9 6 0 2.682670 -0.054952 0.356088 10 6 0 1.127335 -0.620813 -1.228370 11 6 0 1.156224 0.721816 -1.165228 12 1 0 3.747844 -0.066146 0.090444 13 1 0 0.587693 -1.361448 -1.777796 14 1 0 0.649905 1.532809 -1.642247 15 1 0 2.448726 -0.099013 1.427031 16 8 0 2.030400 -1.177876 -0.305738 17 8 0 2.081819 1.151379 -0.198645 18 6 0 -0.946221 0.700705 1.501627 19 1 0 0.105065 1.065105 1.523131 20 1 0 -1.391406 1.002711 2.472900 21 6 0 -0.942258 -0.838367 1.397430 22 1 0 -1.274696 -1.271312 2.363308 23 1 0 0.104446 -1.192633 1.252584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461880 0.000000 3 C 2.439653 1.341477 0.000000 4 C 1.341517 2.439895 2.841002 0.000000 5 H 1.087538 2.181378 3.388477 2.129696 0.000000 6 H 2.181414 1.087471 2.129705 3.388905 2.446237 7 H 3.444614 2.128293 1.089013 3.929900 4.301410 8 H 2.128122 3.444666 3.929718 1.088989 2.495640 9 C 5.220306 5.177618 4.596993 4.662754 6.047932 10 C 3.588315 3.801282 3.829889 3.373670 4.162659 11 C 3.863569 3.545692 3.308241 3.910990 4.548872 12 H 6.226634 6.183514 5.627586 5.690666 6.994856 13 H 3.286927 3.829675 4.196601 3.144109 3.617642 14 H 3.901941 3.258554 3.096048 4.280637 4.509850 15 H 5.302153 5.265913 4.508338 4.568621 6.231562 16 O 4.480181 4.801986 4.578274 3.861587 5.155665 17 O 4.862293 4.451161 3.809888 4.660112 5.694458 18 C 2.917090 2.501903 1.499323 2.573622 4.002180 19 H 3.729530 3.232171 2.128349 3.346992 4.797939 20 H 3.658979 3.198100 2.128583 3.277320 4.709929 21 C 2.501476 2.917040 2.574127 1.499082 3.500448 22 H 3.250214 3.746364 3.353815 2.134629 4.162604 23 H 3.179412 3.641674 3.272054 2.123427 4.099448 6 7 8 9 10 6 H 0.000000 7 H 2.496033 0.000000 8 H 4.301668 5.018527 0.000000 9 C 5.967745 5.006743 5.130538 0.000000 10 C 4.445426 4.491970 3.812098 2.291238 0.000000 11 C 4.068757 3.677929 4.622986 2.290809 1.344423 12 H 6.910057 5.961978 6.085765 1.097856 2.985632 13 H 4.399761 4.984975 3.369761 3.263330 1.068468 14 H 3.527511 3.242591 5.108871 3.262891 2.244397 15 H 6.166047 4.925453 5.036563 1.097083 3.011562 16 O 5.600547 5.242113 4.119022 1.457542 1.406093 17 O 5.080491 3.994569 5.370927 1.457390 2.260981 18 C 3.500832 2.190983 3.539581 3.879707 3.674088 19 H 4.144643 2.485105 4.243063 3.043118 3.384984 20 H 4.117704 2.522931 4.157969 4.711437 4.762277 21 C 4.002238 3.540266 2.191170 3.852043 3.350428 22 H 4.814862 4.245293 2.483004 4.601001 4.369560 23 H 4.692578 4.157846 2.527862 2.957239 2.743796 11 12 13 14 15 11 C 0.000000 12 H 2.985647 0.000000 13 H 2.244651 3.892902 0.000000 14 H 1.068464 3.893084 2.898098 0.000000 15 H 3.010669 1.864203 3.915112 3.913958 0.000000 16 O 2.260915 2.083872 2.069313 3.322625 2.083610 17 O 1.405536 2.083646 3.322714 2.068780 2.083488 18 C 3.396003 4.961224 4.166531 3.622701 3.488664 19 H 2.906898 4.074575 4.125192 3.245800 2.618617 20 H 4.450314 5.764585 5.251142 4.624110 4.129679 21 C 3.661285 4.929665 3.563203 4.170982 3.470776 22 H 4.725727 5.643070 4.541514 5.254679 4.014320 23 H 3.258400 3.986714 3.073309 4.013179 2.592698 16 17 18 19 20 16 O 0.000000 17 O 2.332283 0.000000 18 C 3.956754 3.501865 0.000000 19 H 3.476010 2.622883 1.112857 0.000000 20 H 4.917779 4.384353 1.110301 1.773522 0.000000 21 C 3.442781 3.956208 1.542600 2.176210 2.178976 22 H 4.249258 4.868185 2.176980 2.840508 2.279652 23 H 2.477475 3.392707 2.179599 2.273891 2.923402 21 22 23 21 C 0.000000 22 H 1.109449 0.000000 23 H 1.114484 1.772549 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8234015 0.7693559 0.7328066 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.4375586504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000209 -0.000020 -0.000159 Rot= 1.000000 -0.000001 -0.000091 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584592797890E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=9.54D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=8.80D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.96D-08 Max=5.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.07D-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 -0.000283275 -0.000014999 0.000100644 2 6 -0.000198395 -0.000002452 0.000050943 3 6 -0.000106615 -0.000025815 -0.000078682 4 6 -0.000188259 0.000008449 0.000038657 5 1 -0.000022041 0.000008284 0.000033924 6 1 -0.000018642 -0.000001075 0.000008413 7 1 -0.000004135 -0.000006939 -0.000011073 8 1 -0.000018138 0.000005096 0.000009024 9 6 0.000217475 0.000001076 -0.000048543 10 6 0.000103823 0.000018244 0.000076096 11 6 0.000108235 0.000018437 0.000091163 12 1 0.000010319 0.000000487 -0.000009308 13 1 0.000007385 0.000003421 0.000010720 14 1 0.000008193 -0.000000282 0.000013927 15 1 0.000026007 -0.000000745 -0.000008419 16 8 0.000221662 0.000016465 -0.000013640 17 8 0.000235481 0.000004465 0.000012052 18 6 -0.000051400 -0.000015569 -0.000083983 19 1 -0.000005850 0.000000958 -0.000006752 20 1 -0.000003573 -0.000003399 -0.000006835 21 6 -0.000025275 -0.000030364 -0.000119798 22 1 0.000023114 0.000007222 -0.000037180 23 1 -0.000036096 0.000009033 -0.000021350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283275 RMS 0.000077447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 15 Maximum DWI gradient std dev = 0.045325399 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25734 NET REACTION COORDINATE UP TO THIS POINT = 12.34747 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426426 -0.664680 -0.615840 2 6 0 -2.351597 0.794676 -0.572861 3 6 0 -1.675353 1.421725 0.401341 4 6 0 -1.789141 -1.415022 0.295496 5 1 0 -3.028147 -1.103378 -1.408453 6 1 0 -2.875492 1.337608 -1.356033 7 1 0 -1.617876 2.507889 0.454904 8 1 0 -1.841167 -2.502686 0.283105 9 6 0 2.695704 -0.054963 0.353526 10 6 0 1.133303 -0.619500 -1.224493 11 6 0 1.162471 0.723076 -1.160313 12 1 0 3.759731 -0.066019 0.083348 13 1 0 0.591276 -1.359652 -1.772264 14 1 0 0.653992 1.534442 -1.634440 15 1 0 2.466162 -0.099823 1.425391 16 8 0 2.040490 -1.177332 -0.306373 17 8 0 2.092555 1.151835 -0.197749 18 6 0 -0.949292 0.700096 1.496837 19 1 0 0.101558 1.065548 1.518532 20 1 0 -1.394604 1.000626 2.468574 21 6 0 -0.943545 -0.838840 1.391046 22 1 0 -1.264707 -1.273217 2.360076 23 1 0 0.102239 -1.191165 1.234962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461905 0.000000 3 C 2.439642 1.341479 0.000000 4 C 1.341521 2.439911 2.841001 0.000000 5 H 1.087547 2.181408 3.388443 2.129718 0.000000 6 H 2.181446 1.087475 2.129736 3.388906 2.446316 7 H 3.444624 2.128319 1.089001 3.929882 4.301419 8 H 2.128120 3.444679 3.929691 1.088978 2.495667 9 C 5.248584 5.201474 4.614004 4.686892 6.079984 10 C 3.611671 3.816942 3.833861 3.388790 4.193523 11 C 3.886193 3.563552 3.313627 3.924647 4.578076 12 H 6.254261 6.206427 5.643992 5.714437 7.026867 13 H 3.305575 3.839298 4.195025 3.153583 3.646678 14 H 3.919522 3.272273 3.095636 4.288693 4.535119 15 H 5.331331 5.291875 4.529452 4.594998 6.263004 16 O 4.506874 4.821853 4.589493 3.883918 5.187593 17 O 4.888324 4.474233 3.824773 4.679702 5.724803 18 C 2.916837 2.501810 1.499341 2.573381 4.001857 19 H 3.733622 3.235006 2.128941 3.350192 4.802762 20 H 3.653972 3.195086 2.128285 3.273115 4.703895 21 C 2.501371 2.916833 2.573949 1.499082 3.500391 22 H 3.252073 3.749617 3.356782 2.134860 4.164177 23 H 3.177546 3.637733 3.268326 2.123682 4.098129 6 7 8 9 10 6 H 0.000000 7 H 2.496127 0.000000 8 H 4.301681 5.018489 0.000000 9 C 5.991667 5.018511 5.155531 0.000000 10 C 4.462960 4.491093 3.829714 2.291276 0.000000 11 C 4.089145 3.677609 4.637978 2.290820 1.344426 12 H 6.933121 5.973417 6.111243 1.097848 2.985785 13 H 4.412136 4.979810 3.383467 3.263405 1.068490 14 H 3.545915 3.236409 5.118710 3.262944 2.244384 15 H 6.191591 4.941798 5.062770 1.097085 3.011389 16 O 5.620818 5.248241 4.143828 1.457561 1.406097 17 O 5.104668 4.004015 5.390817 1.457413 2.260973 18 C 3.500791 2.191059 3.539265 3.894004 3.672080 19 H 4.147284 2.483566 4.246498 3.056531 3.380543 20 H 4.115120 2.525185 4.153178 4.724227 4.759608 21 C 4.001973 3.540011 2.191264 3.864589 3.347007 22 H 4.818766 4.248666 2.481473 4.603829 4.361987 23 H 4.687732 4.153346 2.530404 2.965458 2.727418 11 12 13 14 15 11 C 0.000000 12 H 2.985820 0.000000 13 H 2.244662 3.893056 0.000000 14 H 1.068486 3.893313 2.898053 0.000000 15 H 3.010421 1.864280 3.915018 3.913738 0.000000 16 O 2.260903 2.083911 2.069371 3.322628 2.083561 17 O 1.405497 2.083665 3.322726 2.068800 2.083461 18 C 3.394189 4.975920 4.159680 3.615459 3.508604 19 H 2.901557 4.089306 4.117130 3.235162 2.637825 20 H 4.447976 5.778772 5.243982 4.616972 4.147859 21 C 3.658459 4.942482 3.554358 4.163911 3.489044 22 H 4.719059 5.646750 4.530826 5.245999 4.021178 23 H 3.244341 3.996174 3.051386 3.995851 2.610636 16 17 18 19 20 16 O 0.000000 17 O 2.332280 0.000000 18 C 3.964228 3.511200 0.000000 19 H 3.481415 2.630045 1.112794 0.000000 20 H 4.923790 4.392314 1.110358 1.773498 0.000000 21 C 3.449678 3.962949 1.542579 2.176048 2.179026 22 H 4.247761 4.867705 2.176840 2.836317 2.280133 23 H 2.476433 3.391706 2.179717 2.274460 2.926822 21 22 23 21 C 0.000000 22 H 1.109435 0.000000 23 H 1.114523 1.772331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8295045 0.7640280 0.7270345 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.1397706934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000215 -0.000024 -0.000153 Rot= 1.000000 0.000003 -0.000086 0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585056718235E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=9.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=8.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=3.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.94D-08 Max=5.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=1.97D-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 -0.000256724 -0.000013742 0.000095816 2 6 -0.000168723 -0.000005959 0.000044794 3 6 -0.000090616 -0.000027051 -0.000079762 4 6 -0.000173582 0.000006192 0.000048511 5 1 -0.000018072 0.000009183 0.000033712 6 1 -0.000015600 -0.000001292 0.000006616 7 1 -0.000002884 -0.000008548 -0.000011572 8 1 -0.000016781 0.000006140 0.000010304 9 6 0.000190198 -0.000000349 -0.000041221 10 6 0.000098211 0.000022383 0.000059018 11 6 0.000102563 0.000021811 0.000078107 12 1 0.000009268 0.000000483 -0.000007625 13 1 0.000007207 0.000003597 0.000008054 14 1 0.000008169 0.000000239 0.000012240 15 1 0.000022356 -0.000001138 -0.000007292 16 8 0.000196990 0.000016889 -0.000020768 17 8 0.000211121 0.000005528 0.000015924 18 6 -0.000048935 -0.000016071 -0.000072979 19 1 -0.000005395 0.000000595 -0.000005109 20 1 -0.000004244 -0.000003024 -0.000006123 21 6 -0.000028454 -0.000032447 -0.000104616 22 1 0.000021485 0.000007891 -0.000037532 23 1 -0.000037557 0.000008689 -0.000018497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256724 RMS 0.000069655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 7 Maximum DWI gradient std dev = 0.051924016 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 12.60479 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443984 -0.665542 -0.609870 2 6 0 -2.363482 0.793671 -0.571496 3 6 0 -1.679936 1.420910 0.397477 4 6 0 -1.801780 -1.415736 0.298137 5 1 0 -3.053706 -1.104181 -1.396390 6 1 0 -2.889025 1.336312 -1.353769 7 1 0 -1.617938 2.506973 0.447647 8 1 0 -1.857481 -2.503236 0.288912 9 6 0 2.708358 -0.055092 0.351137 10 6 0 1.139615 -0.617767 -1.221292 11 6 0 1.169104 0.724737 -1.155662 12 1 0 3.771346 -0.065978 0.076925 13 1 0 0.595449 -1.357249 -1.767887 14 1 0 0.658744 1.536639 -1.626886 15 1 0 2.482720 -0.101061 1.423787 16 8 0 2.050464 -1.176679 -0.307464 17 8 0 2.103246 1.152365 -0.196594 18 6 0 -0.952605 0.699408 1.492244 19 1 0 0.097806 1.065837 1.514882 20 1 0 -1.398763 0.998583 2.464081 21 6 0 -0.945122 -0.839394 1.384978 22 1 0 -1.254645 -1.275090 2.357179 23 1 0 0.099553 -1.189807 1.217331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461936 0.000000 3 C 2.439631 1.341482 0.000000 4 C 1.341526 2.439928 2.840999 0.000000 5 H 1.087556 2.181445 3.388405 2.129743 0.000000 6 H 2.181482 1.087476 2.129769 3.388902 2.446414 7 H 3.444640 2.128354 1.088987 3.929859 4.301434 8 H 2.128124 3.444697 3.929660 1.088964 2.495706 9 C 5.276629 5.224482 4.630103 4.711211 6.111941 10 C 3.635698 3.832243 3.837510 3.405470 4.225068 11 C 3.909625 3.581224 3.318724 3.939709 4.608146 12 H 6.281838 6.228608 5.659511 5.738511 7.059026 13 H 3.325299 3.848777 4.193370 3.165215 3.676736 14 H 3.938381 3.286290 3.095297 4.298420 4.561726 15 H 5.359740 5.316707 4.549441 4.620866 6.293779 16 O 4.533517 4.840962 4.600032 3.906877 5.219537 17 O 4.914559 4.496763 3.838946 4.699908 5.755490 18 C 2.916536 2.501696 1.499363 2.573096 4.001470 19 H 3.738040 3.238053 2.129563 3.353670 4.807963 20 H 3.648421 3.191770 2.127973 3.268436 4.697200 21 C 2.501246 2.916580 2.573729 1.499086 3.500321 22 H 3.254145 3.753189 3.360018 2.135133 4.165946 23 H 3.175390 3.633267 3.264136 2.123919 4.096573 6 7 8 9 10 6 H 0.000000 7 H 2.496239 0.000000 8 H 4.301698 5.018443 0.000000 9 C 6.014433 5.028949 5.181136 0.000000 10 C 4.479499 4.489260 3.849454 2.291308 0.000000 11 C 4.108732 3.676217 4.654763 2.290825 1.344431 12 H 6.955130 5.983468 6.137496 1.097841 2.985941 13 H 4.423610 4.973921 3.400085 3.263474 1.068512 14 H 3.563901 3.229322 5.130523 3.262989 2.244373 15 H 6.215827 4.956822 5.088785 1.097088 3.011205 16 O 5.639896 5.253252 4.169826 1.457580 1.406097 17 O 5.127930 4.012135 5.411700 1.457437 2.260964 18 C 3.500736 2.191150 3.538889 3.908203 3.670914 19 H 4.150117 2.481862 4.250227 3.070141 3.377357 20 H 4.112288 2.527702 4.147833 4.737426 4.757933 21 C 4.001648 3.539695 2.191376 3.877096 3.344830 22 H 4.823044 4.252328 2.479815 4.606299 4.355457 23 H 4.682246 4.148297 2.533187 2.973842 2.712166 11 12 13 14 15 11 C 0.000000 12 H 2.985995 0.000000 13 H 2.244675 3.893203 0.000000 14 H 1.068505 3.893538 2.898013 0.000000 15 H 3.010164 1.864356 3.914918 3.913509 0.000000 16 O 2.260889 2.083949 2.069423 3.322627 2.083513 17 O 1.405454 2.083682 3.322737 2.068813 2.083437 18 C 3.393184 4.990457 4.153886 3.609207 3.528016 19 H 2.897557 4.104098 4.110423 3.225990 2.656646 20 H 4.446512 5.793257 5.237975 4.610732 4.166215 21 C 3.656680 4.955224 3.547125 4.158034 3.506671 22 H 4.713165 5.649964 4.521700 5.238287 4.027091 23 H 3.231179 4.005694 3.030756 3.979419 2.628208 16 17 18 19 20 16 O 0.000000 17 O 2.332279 0.000000 18 C 3.972037 3.520735 0.000000 19 H 3.487506 2.637884 1.112720 0.000000 20 H 4.930557 4.400785 1.110419 1.773477 0.000000 21 C 3.457117 3.970016 1.542554 2.175886 2.179085 22 H 4.246617 4.867210 2.176691 2.831700 2.280743 23 H 2.476132 3.391128 2.179851 2.275186 2.930595 21 22 23 21 C 0.000000 22 H 1.109419 0.000000 23 H 1.114559 1.772111 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8353793 0.7587042 0.7213397 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.8377742330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000222 -0.000029 -0.000144 Rot= 1.000000 0.000007 -0.000080 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585472694405E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=8.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=8.14D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=3.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.91D-08 Max=5.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.87D-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 -0.000232190 -0.000011451 0.000090935 2 6 -0.000140573 -0.000010299 0.000038117 3 6 -0.000075226 -0.000028004 -0.000080624 4 6 -0.000159099 0.000003846 0.000059056 5 1 -0.000014247 0.000010376 0.000033684 6 1 -0.000012727 -0.000001681 0.000004728 7 1 -0.000001704 -0.000010673 -0.000012072 8 1 -0.000015426 0.000007721 0.000011708 9 6 0.000164565 -0.000001915 -0.000034142 10 6 0.000092522 0.000026578 0.000042726 11 6 0.000096945 0.000024867 0.000065720 12 1 0.000008483 0.000000447 -0.000006065 13 1 0.000006954 0.000003806 0.000005523 14 1 0.000008093 0.000000744 0.000010618 15 1 0.000018876 -0.000001536 -0.000006096 16 8 0.000173541 0.000017220 -0.000027445 17 8 0.000188519 0.000006376 0.000019711 18 6 -0.000047460 -0.000016470 -0.000061626 19 1 -0.000005318 0.000000263 -0.000003315 20 1 -0.000005046 -0.000002865 -0.000005656 21 6 -0.000030214 -0.000034911 -0.000090719 22 1 0.000020461 0.000008781 -0.000038814 23 1 -0.000039727 0.000008780 -0.000015951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232190 RMS 0.000062556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 17 Maximum DWI gradient std dev = 0.060750016 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25729 NET REACTION COORDINATE UP TO THIS POINT = 12.86208 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.461643 -0.666630 -0.603429 2 6 0 -2.374594 0.792378 -0.570511 3 6 0 -1.683803 1.419892 0.393138 4 6 0 -1.815012 -1.416598 0.301629 5 1 0 -3.079586 -1.105216 -1.383546 6 1 0 -2.901084 1.334604 -1.352435 7 1 0 -1.616632 2.505806 0.439314 8 1 0 -1.875000 -2.503879 0.296202 9 6 0 2.720507 -0.055370 0.348969 10 6 0 1.146261 -0.615544 -1.218886 11 6 0 1.176132 0.726863 -1.151330 12 1 0 3.782595 -0.066062 0.071314 13 1 0 0.600229 -1.354135 -1.764867 14 1 0 0.664223 1.539495 -1.619645 15 1 0 2.498179 -0.102801 1.422249 16 8 0 2.060228 -1.175906 -0.309076 17 8 0 2.113840 1.152974 -0.195138 18 6 0 -0.956260 0.698632 1.487961 19 1 0 0.093668 1.066050 1.512632 20 1 0 -1.404313 0.996483 2.459409 21 6 0 -0.946918 -0.840027 1.379248 22 1 0 -1.244200 -1.277024 2.354657 23 1 0 0.096454 -1.188432 1.199489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461973 0.000000 3 C 2.439621 1.341486 0.000000 4 C 1.341534 2.439946 2.840997 0.000000 5 H 1.087564 2.181491 3.388360 2.129770 0.000000 6 H 2.181526 1.087477 2.129806 3.388892 2.446538 7 H 3.444664 2.128400 1.088970 3.929830 4.301457 8 H 2.128138 3.444721 3.929622 1.088949 2.495765 9 C 5.304279 5.246349 4.645029 4.735622 6.143685 10 C 3.660377 3.846953 3.840687 3.423855 4.257308 11 C 3.933881 3.598513 3.323386 3.956318 4.639135 12 H 6.309236 6.249786 5.673899 5.762828 7.091261 13 H 3.346141 3.857924 4.191540 3.179260 3.707884 14 H 3.958626 3.300496 3.094968 4.310033 4.589809 15 H 5.387124 5.340070 4.568001 4.646016 6.323668 16 O 4.559969 4.859026 4.609668 3.930442 5.251397 17 O 4.940920 4.518514 3.852194 4.720736 5.786484 18 C 2.916167 2.501553 1.499391 2.572749 4.000992 19 H 3.742927 3.241404 2.130228 3.357548 4.813708 20 H 3.642097 3.188028 2.127643 3.263074 4.689561 21 C 2.501093 2.916259 2.573450 1.499095 3.500233 22 H 3.256535 3.757236 3.363653 2.135470 4.168012 23 H 3.172798 3.628027 3.259274 2.124126 4.094658 6 7 8 9 10 6 H 0.000000 7 H 2.496377 0.000000 8 H 4.301721 5.018385 0.000000 9 C 6.035652 5.037714 5.207367 0.000000 10 C 4.494654 4.486205 3.871604 2.291335 0.000000 11 C 4.127164 3.673461 4.673591 2.290825 1.344438 12 H 6.975707 5.991793 6.164569 1.097832 2.986102 13 H 4.433803 4.967095 3.420040 3.263536 1.068533 14 H 3.581173 3.221082 5.144609 3.263026 2.244362 15 H 6.238353 4.970177 5.114475 1.097092 3.011010 16 O 5.657374 5.256843 4.197129 1.457598 1.406093 17 O 5.149931 4.018595 5.433675 1.457461 2.260956 18 C 3.500665 2.191263 3.538425 3.922300 3.670786 19 H 4.153224 2.479927 4.254380 3.084150 3.375930 20 H 4.109113 2.530597 4.141685 4.751263 4.757511 21 C 4.001235 3.539293 2.191513 3.889366 3.343963 22 H 4.827877 4.256413 2.477967 4.608051 4.349950 23 H 4.675816 4.142454 2.536328 2.982092 2.697931 11 12 13 14 15 11 C 0.000000 12 H 2.986175 0.000000 13 H 2.244692 3.893346 0.000000 14 H 1.068522 3.893764 2.897979 0.000000 15 H 3.009894 1.864430 3.914812 3.913265 0.000000 16 O 2.260874 2.083986 2.069466 3.322623 2.083468 17 O 1.405407 2.083696 3.322749 2.068818 2.083417 18 C 3.393192 5.004836 4.149385 3.604196 3.546796 19 H 2.895423 4.119133 4.105594 3.218826 2.675081 20 H 4.446215 5.808271 5.233364 4.605690 4.184921 21 C 3.655997 4.967696 3.541670 4.153463 3.523357 22 H 4.708027 5.652323 4.514237 5.231628 4.031573 23 H 3.218759 4.014988 3.011420 3.963768 2.645090 16 17 18 19 20 16 O 0.000000 17 O 2.332282 0.000000 18 C 3.980256 3.530546 0.000000 19 H 3.494617 2.646720 1.112633 0.000000 20 H 4.938302 4.410046 1.110486 1.773463 0.000000 21 C 3.464993 3.977308 1.542523 2.175716 2.179158 22 H 4.245579 4.866495 2.176531 2.826463 2.281544 23 H 2.476355 3.390724 2.180007 2.276127 2.934885 21 22 23 21 C 0.000000 22 H 1.109399 0.000000 23 H 1.114595 1.771895 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8409528 0.7534137 0.7157598 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.5329330884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000228 -0.000035 -0.000133 Rot= 1.000000 0.000012 -0.000073 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585845790463E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=8.36D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=8.12D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.66D-07 Max=3.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.89D-08 Max=4.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.77D-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 -0.000210234 -0.000007849 0.000086319 2 6 -0.000114163 -0.000015865 0.000030809 3 6 -0.000059931 -0.000028751 -0.000081318 4 6 -0.000144880 0.000001477 0.000070452 5 1 -0.000010516 0.000012027 0.000034045 6 1 -0.000009955 -0.000002403 0.000002820 7 1 -0.000000506 -0.000013606 -0.000012592 8 1 -0.000014064 0.000010115 0.000013277 9 6 0.000140809 -0.000003554 -0.000027494 10 6 0.000086642 0.000030930 0.000027759 11 6 0.000091381 0.000027575 0.000054380 12 1 0.000007873 0.000000359 -0.000004679 13 1 0.000006669 0.000004109 0.000003221 14 1 0.000007963 0.000001209 0.000009138 15 1 0.000015653 -0.000001919 -0.000004951 16 8 0.000151450 0.000017657 -0.000033429 17 8 0.000167712 0.000006995 0.000023410 18 6 -0.000046885 -0.000016758 -0.000050010 19 1 -0.000006004 -0.000000131 -0.000001367 20 1 -0.000005841 -0.000003074 -0.000005833 21 6 -0.000030215 -0.000038136 -0.000078608 22 1 0.000020238 0.000010112 -0.000041694 23 1 -0.000043194 0.000009481 -0.000013656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210234 RMS 0.000056322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 25 Maximum DWI gradient std dev = 0.073236133 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25726 NET REACTION COORDINATE UP TO THIS POINT = 13.11934 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001374 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072321 -0.626096 -0.713972 2 6 0 -2.020297 0.760772 -0.660730 3 6 0 -1.029004 1.346201 0.157685 4 6 0 -1.155242 -1.350762 0.064750 5 1 0 -2.697006 -1.131903 -1.444502 6 1 0 -2.607640 1.370370 -1.338846 7 1 0 -0.873639 2.425837 0.129983 8 1 0 -1.039526 -2.423005 -0.078504 9 6 0 2.338365 -0.049666 0.382455 10 6 0 0.595975 -0.661626 -1.008422 11 6 0 0.596869 0.758042 -0.919380 12 1 0 3.383207 -0.046582 0.044110 13 1 0 0.338785 -1.319023 -1.816361 14 1 0 0.425803 1.485192 -1.697252 15 1 0 2.186637 -0.111935 1.467826 16 8 0 1.664062 -1.173151 -0.246511 17 8 0 1.697798 1.152043 -0.113671 18 6 0 -0.711324 0.700901 1.486763 19 1 0 0.278960 1.050895 1.841316 20 1 0 -1.445669 1.059665 2.236458 21 6 0 -0.748984 -0.838667 1.420938 22 1 0 -1.463906 -1.226408 2.175480 23 1 0 0.238516 -1.263651 1.695159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388865 0.000000 3 C 2.395465 1.412512 0.000000 4 C 1.404486 2.394414 2.701515 0.000000 5 H 1.086161 2.157418 3.389724 2.168588 0.000000 6 H 2.159377 1.084630 2.175381 3.388820 2.506096 7 H 3.385764 2.170828 1.091110 3.787645 4.296648 8 H 2.167802 3.381913 3.776613 1.087941 2.506019 9 C 4.581329 4.554446 3.652142 3.741534 5.464793 10 C 2.684729 2.998164 2.834031 2.166419 3.354855 11 C 3.013736 2.629918 2.037023 2.912981 3.833700 12 H 5.538349 5.508764 4.628212 4.722164 6.353178 13 H 2.740227 3.350567 3.587635 2.402438 3.064200 14 H 3.415406 2.753646 2.361477 3.694183 4.082279 15 H 4.812829 4.794858 3.766029 3.830335 5.776846 16 O 3.805042 4.181643 3.709867 2.841990 4.522808 17 O 4.211406 3.778439 2.747140 3.799435 5.128530 18 C 2.908001 2.515695 1.511219 2.535450 3.986780 19 H 3.856205 3.410423 2.152345 3.313771 4.941414 20 H 3.455361 2.968709 2.139395 3.257426 4.462990 21 C 2.520763 2.916810 2.539265 1.505500 3.477286 22 H 3.013217 3.507498 3.298326 2.136801 3.825406 23 H 3.398582 3.840669 3.283559 2.146715 4.300246 6 7 8 9 10 6 H 0.000000 7 H 2.505640 0.000000 8 H 4.293848 4.856156 0.000000 9 C 5.426080 4.063106 4.153958 0.000000 10 C 3.808062 3.603909 2.577221 2.311916 0.000000 11 C 3.289343 2.458678 3.674768 2.319477 1.422458 12 H 6.309562 4.923512 5.022249 1.098263 3.042164 13 H 4.017745 4.391151 2.477633 3.231776 1.072885 14 H 3.056701 2.431491 4.476777 3.215410 2.261033 15 H 5.749759 4.194687 4.259144 1.097692 2.994022 16 O 5.090200 4.419773 2.983245 1.453445 1.408182 17 O 4.481687 2.879966 4.502793 1.449335 2.303039 18 C 3.468180 2.200591 3.509497 3.329182 3.129131 19 H 4.306734 2.479437 4.182355 2.753299 3.339795 20 H 3.772203 2.575050 4.201546 4.357391 4.202428 21 C 3.993852 3.512704 2.200651 3.351521 2.782453 22 H 4.516843 4.227454 2.586965 4.365424 3.833969 23 H 4.923806 4.159205 2.474545 2.757955 2.792770 11 12 13 14 15 11 C 0.000000 12 H 3.056045 0.000000 13 H 2.277143 3.788002 0.000000 14 H 1.078469 3.758312 2.808092 0.000000 15 H 2.997161 1.860918 3.956956 3.958417 0.000000 16 O 2.306764 2.075832 2.059628 3.271807 2.082838 17 O 1.420017 2.074175 3.294273 2.058322 2.082723 18 C 2.739372 4.405129 4.011665 3.470752 3.009857 19 H 2.794328 3.751100 4.358749 3.568142 2.265149 20 H 3.771240 5.417400 5.026707 4.376935 3.893211 21 C 3.136540 4.426969 3.448780 4.062456 3.024600 22 H 4.214616 5.424871 4.380990 5.091348 3.881918 23 H 3.324376 3.754504 3.513388 4.370316 2.274490 16 17 18 19 20 16 O 0.000000 17 O 2.329231 0.000000 18 C 3.486943 2.927249 0.000000 19 H 3.350210 2.417706 1.108542 0.000000 20 H 4.563007 3.925943 1.109061 1.769339 0.000000 21 C 2.952127 3.507804 1.541435 2.191765 2.180392 22 H 3.956395 4.570953 2.180649 2.887102 2.286958 23 H 2.410488 3.352156 2.192052 2.319509 2.920151 21 22 23 21 C 0.000000 22 H 1.109410 0.000000 23 H 1.109489 1.769276 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9028756 1.0989503 1.0247350 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3688299960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= 0.013034 0.000267 -0.004314 Rot= 0.999989 0.000208 0.004764 -0.000029 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.759273840754E-02 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=7.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.37D-04 Max=1.84D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.46D-05 Max=3.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.87D-06 Max=6.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.48D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.90D-07 Max=6.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.04D-07 Max=1.49D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.69D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=2.49D-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 -0.002323800 0.005147509 -0.002581584 2 6 -0.002565597 -0.004695851 -0.003044994 3 6 0.020671975 -0.004694054 -0.009026824 4 6 0.019723994 0.004481986 -0.007912530 5 1 -0.000631776 -0.000190710 0.000689796 6 1 -0.000600365 0.000194425 0.000725481 7 1 -0.000178017 -0.000063392 0.000030844 8 1 -0.000001807 0.000084570 -0.000070097 9 6 -0.000824150 0.000114399 -0.000490940 10 6 -0.016647126 -0.009748601 0.010868579 11 6 -0.017319840 0.009227410 0.012270432 12 1 -0.000087935 0.000007905 -0.000056702 13 1 0.001272767 0.000772382 -0.000885507 14 1 0.001215848 -0.000833180 -0.000794033 15 1 -0.000011352 -0.000011220 -0.000027653 16 8 -0.000136425 0.000550010 -0.000794310 17 8 0.000013787 -0.000404312 -0.000581692 18 6 -0.000571338 0.000154444 0.000657832 19 1 -0.000078289 -0.000056025 0.000240934 20 1 -0.000146283 0.000083908 -0.000153873 21 6 -0.000598861 -0.000111390 0.000799036 22 1 -0.000124299 -0.000050355 -0.000089847 23 1 -0.000051111 0.000040142 0.000227651 ------------------------------------------------------------------- Cartesian Forces: Max 0.020671975 RMS 0.005539192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000452608 at pt 22 Maximum DWI gradient std dev = 0.485323262 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 0.25732 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074450 -0.620998 -0.716386 2 6 0 -2.022699 0.756111 -0.663598 3 6 0 -1.011638 1.342551 0.150570 4 6 0 -1.138736 -1.347384 0.058561 5 1 0 -2.704238 -1.134304 -1.437075 6 1 0 -2.614499 1.372842 -1.331044 7 1 0 -0.875449 2.425544 0.130340 8 1 0 -1.039199 -2.422111 -0.079386 9 6 0 2.337560 -0.049573 0.381975 10 6 0 0.582384 -0.669653 -0.999165 11 6 0 0.582633 0.765601 -0.908955 12 1 0 3.382338 -0.046500 0.043410 13 1 0 0.352256 -1.312148 -1.828115 14 1 0 0.438768 1.477926 -1.707994 15 1 0 2.186564 -0.112034 1.467522 16 8 0 1.663936 -1.172755 -0.247062 17 8 0 1.697775 1.151736 -0.114098 18 6 0 -0.711830 0.701031 1.487335 19 1 0 0.278304 1.050268 1.844010 20 1 0 -1.447185 1.060636 2.234489 21 6 0 -0.749490 -0.838746 1.421627 22 1 0 -1.465298 -1.227026 2.174078 23 1 0 0.238134 -1.263181 1.697828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379092 0.000000 3 C 2.395142 1.424439 0.000000 4 C 1.415536 2.393240 2.694507 0.000000 5 H 1.086052 2.153237 3.394160 2.175576 0.000000 6 H 2.155193 1.084467 2.182948 3.392419 2.510991 7 H 3.381710 2.175666 1.091709 3.782784 4.298113 8 H 2.172906 3.377820 3.771779 1.088106 2.504820 9 C 4.582440 4.555679 3.634376 3.724720 5.468575 10 C 2.672283 2.988622 2.812785 2.130811 3.348067 11 C 3.003303 2.616876 1.999291 2.892041 3.833023 12 H 5.539302 5.509852 4.609552 4.704533 6.357795 13 H 2.757268 3.357708 3.580897 2.404962 3.086535 14 H 3.421262 2.769585 2.361411 3.686680 4.095806 15 H 4.815053 4.797212 3.752156 3.816920 5.779417 16 O 3.807916 4.181543 3.693720 2.824689 4.527533 17 O 4.211296 3.781586 2.728988 3.784337 5.133611 18 C 2.908759 2.519509 1.512738 2.533702 3.986266 19 H 3.858006 3.416027 2.148748 3.308257 4.943018 20 H 3.453841 2.970330 2.147533 3.260117 4.458512 21 C 2.524684 2.917669 2.538181 1.506045 3.475711 22 H 3.015480 3.506556 3.301987 2.143954 3.818900 23 H 3.404243 3.842556 3.278075 2.142441 4.301370 6 7 8 9 10 6 H 0.000000 7 H 2.503621 0.000000 8 H 4.295333 4.854952 0.000000 9 C 5.429603 4.063614 4.152625 0.000000 10 C 3.808148 3.602957 2.558640 2.317906 0.000000 11 C 3.281547 2.441628 3.671516 2.326108 1.438086 12 H 6.313930 4.924156 5.020816 1.098269 3.052052 13 H 4.032107 4.394672 2.495239 3.228006 1.073739 14 H 3.078242 2.450432 4.477392 3.210395 2.266088 15 H 5.752133 4.195627 4.258512 1.097776 2.994808 16 O 5.095104 4.420256 2.982607 1.452926 1.410150 17 O 4.486151 2.881635 4.501624 1.448640 2.311904 18 C 3.466229 2.200489 3.509387 3.329266 3.120328 19 H 4.307358 2.481773 4.182425 2.754584 3.336800 20 H 3.764721 2.572411 4.201190 4.357600 4.191607 21 C 3.993316 3.512673 2.200912 3.351649 2.768161 22 H 4.512854 4.226825 2.586095 4.365748 3.817478 23 H 4.925464 4.159781 2.476527 2.758968 2.782904 11 12 13 14 15 11 C 0.000000 12 H 3.066734 0.000000 13 H 2.283631 3.779664 0.000000 14 H 1.080077 3.749119 2.793998 0.000000 15 H 2.998413 1.860716 3.958052 3.958113 0.000000 16 O 2.316148 2.075025 2.059043 3.265189 2.082803 17 O 1.422828 2.073242 3.289225 2.057183 2.082679 18 C 2.724337 4.405217 4.022111 3.483902 3.010342 19 H 2.784325 3.752344 4.367033 3.581252 2.265865 20 H 3.753458 5.417645 5.037146 4.390231 3.894551 21 C 3.127314 4.427091 3.463924 4.071050 3.025001 22 H 4.203531 5.425215 4.396395 5.100266 3.883108 23 H 3.321137 3.755454 3.528129 4.376476 2.274766 16 17 18 19 20 16 O 0.000000 17 O 2.328537 0.000000 18 C 3.487617 2.928126 0.000000 19 H 3.351774 2.420615 1.108851 0.000000 20 H 4.563464 3.926186 1.108288 1.769151 0.000000 21 C 2.953085 3.508500 1.541638 2.191607 2.180637 22 H 3.956889 4.571574 2.180993 2.887068 2.288531 23 H 2.413232 3.353424 2.192001 2.318411 2.920348 21 22 23 21 C 0.000000 22 H 1.108749 0.000000 23 H 1.109880 1.769124 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9062671 1.1020656 1.0271937 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5219966969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= 0.000068 0.000006 -0.000079 Rot= 1.000000 -0.000006 -0.000009 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122869800361E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.05D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.28D-04 Max=6.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.02D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.34D-06 Max=7.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.33D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=3.36D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=7.58D-08 Max=8.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.33D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.32D-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 -0.004234169 0.009253376 -0.004898115 2 6 -0.004560953 -0.008338457 -0.005696930 3 6 0.034406366 -0.007146346 -0.014249964 4 6 0.032820512 0.006616106 -0.012381225 5 1 -0.001305205 -0.000437563 0.001410882 6 1 -0.001227990 0.000448549 0.001466638 7 1 -0.000316673 -0.000116021 0.000050181 8 1 0.000068371 0.000189538 -0.000167562 9 6 -0.001811900 0.000169761 -0.001072234 10 6 -0.026926186 -0.015896511 0.018390340 11 6 -0.028032031 0.014901919 0.020661868 12 1 -0.000163492 0.000018139 -0.000136129 13 1 0.002407948 0.001430691 -0.001859686 14 1 0.002221946 -0.001481855 -0.001628347 15 1 -0.000010462 -0.000017299 -0.000054641 16 8 -0.000369724 0.001133044 -0.001540030 17 8 -0.000174930 -0.000875184 -0.001250448 18 6 -0.000983848 0.000246747 0.001144940 19 1 -0.000131100 -0.000131243 0.000521647 20 1 -0.000296994 0.000199642 -0.000398942 21 6 -0.001020102 -0.000144872 0.001460099 22 1 -0.000276720 -0.000124930 -0.000290401 23 1 -0.000082666 0.000102769 0.000518060 ------------------------------------------------------------------- Cartesian Forces: Max 0.034406366 RMS 0.009136234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016419 at pt 13 Maximum DWI gradient std dev = 0.010419977 at pt 32 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25731 NET REACTION COORDINATE UP TO THIS POINT = 0.51463 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076532 -0.616470 -0.718824 2 6 0 -2.024910 0.752054 -0.666423 3 6 0 -0.994376 1.338974 0.143360 4 6 0 -1.122069 -1.344012 0.052188 5 1 0 -2.712415 -1.137157 -1.428417 6 1 0 -2.622119 1.375769 -1.322077 7 1 0 -0.877177 2.425020 0.130623 8 1 0 -1.038565 -2.421039 -0.080455 9 6 0 2.336598 -0.049501 0.381410 10 6 0 0.568721 -0.677538 -0.989693 11 6 0 0.568608 0.772894 -0.898465 12 1 0 3.381316 -0.046380 0.042526 13 1 0 0.366376 -1.303784 -1.839785 14 1 0 0.451532 1.469474 -1.718093 15 1 0 2.186519 -0.112125 1.467177 16 8 0 1.663779 -1.172316 -0.247640 17 8 0 1.697666 1.151391 -0.114588 18 6 0 -0.712300 0.701144 1.487862 19 1 0 0.277491 1.049444 1.847287 20 1 0 -1.449092 1.061959 2.231834 21 6 0 -0.749978 -0.838801 1.422329 22 1 0 -1.467129 -1.227871 2.172048 23 1 0 0.237623 -1.262523 1.701149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370499 0.000000 3 C 2.395450 1.436044 0.000000 4 C 1.426457 2.392701 2.687569 0.000000 5 H 1.085811 2.149981 3.399024 2.182701 0.000000 6 H 2.151882 1.084234 2.190527 3.396464 2.516796 7 H 3.377969 2.179768 1.092426 3.777794 4.299745 8 H 2.177467 3.374130 3.766928 1.088373 2.503424 9 C 4.583414 4.556665 3.616617 3.707630 5.472751 10 C 2.659787 2.979121 2.791667 2.094869 3.342093 11 C 2.993220 2.603961 1.961827 2.871136 3.833309 12 H 5.540104 5.510661 4.590866 4.686621 6.362941 13 H 2.774303 3.364743 3.573329 2.407623 3.110618 14 H 3.426486 2.784505 2.360654 3.677747 4.109623 15 H 4.817319 4.799498 3.738485 3.803484 5.782275 16 O 3.810631 4.181508 3.677668 2.807192 4.532830 17 O 4.211295 3.784384 2.710870 3.769052 5.139301 18 C 2.909759 2.523188 1.514622 2.532140 3.985536 19 H 3.860262 3.421729 2.145889 3.302996 4.944796 20 H 3.452128 2.971110 2.155278 3.262896 4.453036 21 C 2.528579 2.918759 2.537360 1.506975 3.473749 22 H 3.017007 3.505445 3.305717 2.150898 3.810816 23 H 3.410128 3.844863 3.272967 2.138802 4.302630 6 7 8 9 10 6 H 0.000000 7 H 2.501217 0.000000 8 H 4.297095 4.853338 0.000000 9 C 5.433428 4.063803 4.150811 0.000000 10 C 3.808939 3.601610 2.539661 2.323735 0.000000 11 C 3.274698 2.424631 3.667881 2.332425 1.453298 12 H 6.318693 4.924463 5.018912 1.098311 3.061784 13 H 4.047114 4.396920 2.513436 3.223151 1.075073 14 H 3.100474 2.469066 4.476421 3.204477 2.270234 15 H 5.754717 4.196392 4.257630 1.097878 2.995525 16 O 5.100596 4.420448 2.981598 1.452274 1.412303 17 O 4.490982 2.883067 4.500043 1.447892 2.320627 18 C 3.463854 2.200234 3.509145 3.329186 3.111279 19 H 4.308027 2.484432 4.182398 2.756156 3.334028 20 H 3.755629 2.569068 4.200773 4.357851 4.180390 21 C 3.992618 3.512437 2.201164 3.351635 2.753693 22 H 4.507978 4.226000 2.584780 4.366151 3.800548 23 H 4.927333 4.160205 2.478897 2.760223 2.773530 11 12 13 14 15 11 C 0.000000 12 H 3.077011 0.000000 13 H 2.289011 3.770148 0.000000 14 H 1.081999 3.739148 2.777232 0.000000 15 H 2.999526 1.860509 3.958404 3.956966 0.000000 16 O 2.325256 2.074092 2.058024 3.257427 2.082753 17 O 1.425657 2.072200 3.282761 2.055543 2.082649 18 C 2.709323 4.405164 4.031936 3.496138 3.010811 19 H 2.774957 3.753894 4.374938 3.594253 2.266740 20 H 3.735431 5.417963 5.046855 4.402313 3.896259 21 C 3.118063 4.427118 3.479058 4.078482 3.025406 22 H 4.192295 5.425698 4.411611 5.107850 3.884697 23 H 3.318203 3.756706 3.543514 4.381870 2.275160 16 17 18 19 20 16 O 0.000000 17 O 2.327759 0.000000 18 C 3.488204 2.928908 0.000000 19 H 3.353615 2.424097 1.109137 0.000000 20 H 4.563961 3.926294 1.107495 1.768932 0.000000 21 C 2.954023 3.509123 1.541799 2.191290 2.181043 22 H 3.957343 4.572256 2.181508 2.887098 2.290682 23 H 2.416576 3.354938 2.191765 2.316924 2.920591 21 22 23 21 C 0.000000 22 H 1.108043 0.000000 23 H 1.110242 1.768933 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097212 1.1052103 1.0296214 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6824367617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= 0.000043 0.000011 -0.000050 Rot= 1.000000 -0.000008 -0.000012 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.189461371217E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.95D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.72D-04 Max=6.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.75D-05 Max=1.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.50D-05 Max=3.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.62D-06 Max=5.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=1.30D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.12D-07 Max=2.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.51D-08 Max=4.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.29D-09 Max=9.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004944946 0.010231579 -0.006003732 2 6 -0.005084104 -0.009061666 -0.006904646 3 6 0.043588707 -0.009259042 -0.018777286 4 6 0.042268789 0.008846616 -0.016710852 5 1 -0.001807227 -0.000637503 0.002000070 6 1 -0.001674987 0.000650157 0.002061941 7 1 -0.000319066 -0.000183206 0.000023136 8 1 0.000204102 0.000278589 -0.000270008 9 6 -0.002686936 0.000178230 -0.001568048 10 6 -0.034813322 -0.019449326 0.024276038 11 6 -0.035524922 0.017818662 0.026737201 12 1 -0.000234834 0.000028395 -0.000204147 13 1 0.003058952 0.002011675 -0.002292104 14 1 0.002690036 -0.002011652 -0.001934044 15 1 -0.000013813 -0.000019995 -0.000080232 16 8 -0.000662797 0.001543922 -0.002047892 17 8 -0.000552197 -0.001205645 -0.001772673 18 6 -0.001079382 0.000269038 0.001266229 19 1 -0.000200082 -0.000194829 0.000791726 20 1 -0.000469878 0.000325042 -0.000668643 21 6 -0.001153374 -0.000112782 0.001793932 22 1 -0.000456773 -0.000203571 -0.000522900 23 1 -0.000131948 0.000157313 0.000806934 ------------------------------------------------------------------- Cartesian Forces: Max 0.043588707 RMS 0.011645886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016505 at pt 45 Maximum DWI gradient std dev = 0.005650718 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25733 NET REACTION COORDINATE UP TO THIS POINT = 0.77196 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078361 -0.612728 -0.721103 2 6 0 -2.026741 0.748770 -0.669033 3 6 0 -0.977259 1.335269 0.135815 4 6 0 -1.105284 -1.340402 0.045370 5 1 0 -2.721177 -1.140337 -1.418727 6 1 0 -2.630184 1.379013 -1.312120 7 1 0 -0.878345 2.424147 0.130602 8 1 0 -1.037252 -2.419674 -0.081865 9 6 0 2.335473 -0.049440 0.380761 10 6 0 0.554860 -0.685013 -0.979908 11 6 0 0.554640 0.779639 -0.887824 12 1 0 3.380143 -0.046236 0.041508 13 1 0 0.380297 -1.294278 -1.850481 14 1 0 0.463489 1.460118 -1.726955 15 1 0 2.186444 -0.112212 1.466776 16 8 0 1.663546 -1.171848 -0.248250 17 8 0 1.697444 1.151024 -0.115131 18 6 0 -0.712680 0.701239 1.488298 19 1 0 0.276449 1.048507 1.851260 20 1 0 -1.451531 1.063639 2.228300 21 6 0 -0.750393 -0.838828 1.422996 22 1 0 -1.469543 -1.228921 2.169206 23 1 0 0.236916 -1.261761 1.705246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363470 0.000000 3 C 2.396128 1.446781 0.000000 4 C 1.436618 2.392508 2.680259 0.000000 5 H 1.085478 2.147791 3.403891 2.189685 0.000000 6 H 2.149614 1.083933 2.197861 3.400488 2.523245 7 H 3.374618 2.182915 1.093373 3.772346 4.301394 8 H 2.181189 3.370888 3.761726 1.088873 2.501901 9 C 4.584030 4.557205 3.598835 3.690242 5.477037 10 C 2.646896 2.969349 2.770156 2.058351 3.336511 11 C 2.983149 2.590820 1.924389 2.849697 3.833946 12 H 5.540556 5.511016 4.572133 4.668398 6.368317 13 H 2.790162 3.371007 3.564105 2.409010 3.135164 14 H 3.430660 2.797580 2.358231 3.666756 4.123041 15 H 4.819325 4.801447 3.725006 3.790029 5.785146 16 O 3.812883 4.181393 3.661556 2.789452 4.538371 17 O 4.211262 3.786577 2.692760 3.753432 5.145281 18 C 2.910850 2.526479 1.516973 2.530707 3.984502 19 H 3.862886 3.427303 2.144007 3.298077 4.946677 20 H 3.449943 2.970615 2.162686 3.265652 4.446383 21 C 2.532149 2.919951 2.536730 1.508435 3.471352 22 H 3.017323 3.503902 3.309395 2.157728 3.801013 23 H 3.415981 3.847542 3.268318 2.136088 4.303983 6 7 8 9 10 6 H 0.000000 7 H 2.498538 0.000000 8 H 4.298951 4.851081 0.000000 9 C 5.437286 4.063230 4.148170 0.000000 10 C 3.809865 3.599192 2.519991 2.329368 0.000000 11 C 3.268391 2.407290 3.663235 2.338385 1.467543 12 H 6.323581 4.923967 5.016155 1.098380 3.071409 13 H 4.061934 4.397221 2.530605 3.217262 1.076835 14 H 3.122415 2.486038 4.473402 3.197742 2.273326 15 H 5.757250 4.196595 4.256159 1.097989 2.996069 16 O 5.106352 4.419946 2.979776 1.451530 1.414750 17 O 4.495901 2.883733 4.497728 1.447102 2.329027 18 C 3.461003 2.199817 3.508683 3.328873 3.101676 19 H 4.308680 2.487288 4.182232 2.758158 3.331383 20 H 3.744765 2.565124 4.200233 4.358182 4.168451 21 C 3.991653 3.511930 2.201357 3.351411 2.738848 22 H 4.502004 4.224964 2.583039 4.366676 3.782983 23 H 4.929346 4.160436 2.481539 2.761871 2.764739 11 12 13 14 15 11 C 0.000000 12 H 3.086940 0.000000 13 H 2.293084 3.759828 0.000000 14 H 1.084205 3.728731 2.758419 0.000000 15 H 3.000387 1.860286 3.957732 3.954834 0.000000 16 O 2.333887 2.073082 2.056420 3.248685 2.082683 17 O 1.428629 2.071098 3.275029 2.053329 2.082623 18 C 2.694105 4.404898 4.040313 3.506725 3.011160 19 H 2.766272 3.755873 4.382044 3.606664 2.267857 20 H 3.716935 5.418391 5.054881 4.412316 3.898385 21 C 3.108445 4.426967 3.493070 4.084219 3.025706 22 H 4.180557 5.426352 4.425388 5.113473 3.886732 23 H 3.315460 3.758378 3.558765 4.386338 2.275739 16 17 18 19 20 16 O 0.000000 17 O 2.326931 0.000000 18 C 3.488625 2.929503 0.000000 19 H 3.355884 2.428257 1.109375 0.000000 20 H 4.564472 3.926239 1.106724 1.768701 0.000000 21 C 2.954838 3.509594 1.541911 2.190855 2.181625 22 H 3.957726 4.572979 2.182199 2.887257 2.293392 23 H 2.420642 3.356851 2.191384 2.315215 2.920945 21 22 23 21 C 0.000000 22 H 1.107330 0.000000 23 H 1.110548 1.768711 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9134979 1.1085127 1.0321244 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8644287448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= 0.000014 0.000015 -0.000013 Rot= 1.000000 -0.000010 -0.000014 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.268861195856E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.84D-03 Max=2.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.42D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=2.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.01D-06 Max=5.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.11D-07 Max=1.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.72D-07 Max=1.84D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.86D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.16D-09 Max=4.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004779737 0.009346366 -0.006231518 2 6 -0.004600262 -0.008070769 -0.007088343 3 6 0.048816298 -0.010843754 -0.022230099 4 6 0.048477198 0.010852354 -0.020452772 5 1 -0.002128740 -0.000782959 0.002459849 6 1 -0.001944893 0.000792805 0.002513753 7 1 -0.000201348 -0.000285512 -0.000045822 8 1 0.000401842 0.000385700 -0.000376678 9 6 -0.003446715 0.000157042 -0.001968857 10 6 -0.040291429 -0.020896159 0.028551722 11 6 -0.040017959 0.018524869 0.030657793 12 1 -0.000298321 0.000036440 -0.000259734 13 1 0.003259234 0.002474449 -0.002265461 14 1 0.002709743 -0.002409705 -0.001822405 15 1 -0.000021733 -0.000019742 -0.000101655 16 8 -0.001081417 0.001828243 -0.002365908 17 8 -0.001110066 -0.001432726 -0.002158177 18 6 -0.000925474 0.000245911 0.001053515 19 1 -0.000280576 -0.000233872 0.001033392 20 1 -0.000646303 0.000445751 -0.000965979 21 6 -0.001043330 -0.000030875 0.001783734 22 1 -0.000648901 -0.000276240 -0.000796910 23 1 -0.000197109 0.000192382 0.001076561 ------------------------------------------------------------------- Cartesian Forces: Max 0.048816298 RMS 0.013205470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013308 at pt 45 Maximum DWI gradient std dev = 0.004038582 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 1.02928 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079869 -0.609774 -0.723160 2 6 0 -2.028141 0.746250 -0.671367 3 6 0 -0.960387 1.331438 0.127944 4 6 0 -1.088296 -1.336479 0.037997 5 1 0 -2.730173 -1.143735 -1.408244 6 1 0 -2.638354 1.382450 -1.301449 7 1 0 -0.878775 2.422901 0.130245 8 1 0 -1.035166 -2.417972 -0.083596 9 6 0 2.334206 -0.049394 0.380046 10 6 0 0.540699 -0.692062 -0.969754 11 6 0 0.540777 0.785763 -0.877078 12 1 0 3.378834 -0.046081 0.040377 13 1 0 0.393135 -1.284002 -1.859523 14 1 0 0.473890 1.450217 -1.734080 15 1 0 2.186335 -0.112285 1.466333 16 8 0 1.663210 -1.171362 -0.248870 17 8 0 1.697083 1.150642 -0.115711 18 6 0 -0.712947 0.701314 1.488584 19 1 0 0.275172 1.047544 1.855797 20 1 0 -1.454461 1.065632 2.223863 21 6 0 -0.750703 -0.838819 1.423552 22 1 0 -1.472532 -1.230151 2.165452 23 1 0 0.235993 -1.260964 1.710031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357998 0.000000 3 C 2.397066 1.456517 0.000000 4 C 1.445917 2.392544 2.672496 0.000000 5 H 1.085058 2.146598 3.408592 2.196480 0.000000 6 H 2.148320 1.083565 2.204845 3.404316 2.530108 7 H 3.371653 2.185128 1.094512 3.766344 4.302966 8 H 2.184040 3.368053 3.756118 1.089603 2.500285 9 C 4.584228 4.557257 3.581145 3.672480 5.481195 10 C 2.633431 2.959175 2.748228 2.021005 3.330899 11 C 2.973045 2.577444 1.887147 2.827570 3.834607 12 H 5.540594 5.510876 4.553468 4.649773 6.373642 13 H 2.803864 3.375829 3.552826 2.407898 3.158858 14 H 3.433250 2.808040 2.353379 3.653266 4.135308 15 H 4.820983 4.802984 3.711803 3.776507 5.787844 16 O 3.814574 4.181127 3.645444 2.771344 4.543867 17 O 4.211108 3.788085 2.674735 3.737343 5.151253 18 C 2.911914 2.529258 1.519745 2.529366 3.983092 19 H 3.865740 3.432578 2.143054 3.293480 4.948512 20 H 3.447182 2.968749 2.169709 3.268367 4.438575 21 C 2.535255 2.921127 2.536254 1.510430 3.468479 22 H 3.016258 3.501772 3.312925 2.164488 3.789517 23 H 3.421649 3.850489 3.264180 2.134278 4.305290 6 7 8 9 10 6 H 0.000000 7 H 2.495678 0.000000 8 H 4.300766 4.848117 0.000000 9 C 5.440952 4.061759 4.144610 0.000000 10 C 3.810512 3.595539 2.499478 2.334877 0.000000 11 C 3.262361 2.389570 3.657476 2.343978 1.480728 12 H 6.328329 4.922518 5.012448 1.098469 3.081017 13 H 4.075701 4.395232 2.545555 3.210558 1.078822 14 H 3.142901 2.500305 4.468135 3.190475 2.275525 15 H 5.759555 4.196093 4.254003 1.098109 2.996461 16 O 5.112077 4.418614 2.977010 1.450718 1.417545 17 O 4.500636 2.883433 4.494577 1.446300 2.337129 18 C 3.457661 2.199192 3.507923 3.328297 3.091367 19 H 4.309176 2.490126 4.181870 2.760568 3.328735 20 H 3.732265 2.560631 4.199484 4.358548 4.155639 21 C 3.990350 3.511106 2.201395 3.350935 2.723449 22 H 4.494912 4.223673 2.580780 4.367279 3.764593 23 H 4.931381 4.160444 2.484272 2.763922 2.756400 11 12 13 14 15 11 C 0.000000 12 H 3.096491 0.000000 13 H 2.295849 3.749195 0.000000 14 H 1.086474 3.718373 2.738286 0.000000 15 H 3.000988 1.860051 3.955983 3.951774 0.000000 16 O 2.341974 2.072025 2.054259 3.239291 2.082601 17 O 1.431733 2.069975 3.266290 2.050625 2.082598 18 C 2.678676 4.404381 4.046568 3.514967 3.011357 19 H 2.758202 3.758256 4.387895 3.617851 2.269235 20 H 3.697990 5.418880 5.060477 4.419474 3.900863 21 C 3.098400 4.426589 3.505016 4.087781 3.025867 22 H 4.168250 5.427129 4.436670 5.116569 3.889177 23 H 3.312871 3.760471 3.573085 4.389646 2.276551 16 17 18 19 20 16 O 0.000000 17 O 2.326065 0.000000 18 C 3.488809 2.929830 0.000000 19 H 3.358545 2.432963 1.109549 0.000000 20 H 4.564912 3.925947 1.105986 1.768454 0.000000 21 C 2.955429 3.509836 1.541968 2.190348 2.182362 22 H 3.957940 4.573658 2.183044 2.887604 2.296597 23 H 2.425340 3.359161 2.190904 2.313438 2.921421 21 22 23 21 C 0.000000 22 H 1.106613 0.000000 23 H 1.110786 1.768450 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9176987 1.1120376 1.0347415 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.0748073695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000022 0.000019 0.000027 Rot= 1.000000 -0.000011 -0.000015 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.355852602185E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.77D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.69D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=2.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.50D-06 Max=4.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.24D-07 Max=9.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.27D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004092774 0.007842031 -0.005951652 2 6 -0.003621944 -0.006549553 -0.006724016 3 6 0.051209885 -0.011882785 -0.024551176 4 6 0.052365611 0.012515766 -0.023469022 5 1 -0.002312853 -0.000886187 0.002819632 6 1 -0.002086861 0.000889056 0.002855034 7 1 -0.000007943 -0.000391328 -0.000139554 8 1 0.000642762 0.000498201 -0.000487753 9 6 -0.004112223 0.000121026 -0.002288229 10 6 -0.043834110 -0.020996412 0.031592805 11 6 -0.042224076 0.017810660 0.032964711 12 1 -0.000354223 0.000040290 -0.000305267 13 1 0.003138309 0.002788877 -0.001983695 14 1 0.002456897 -0.002663770 -0.001520104 15 1 -0.000033752 -0.000016750 -0.000119586 16 8 -0.001636403 0.002017092 -0.002557773 17 8 -0.001791020 -0.001593579 -0.002443708 18 6 -0.000634027 0.000207788 0.000617549 19 1 -0.000364148 -0.000246501 0.001238981 20 1 -0.000816173 0.000550258 -0.001267885 21 6 -0.000774727 0.000076903 0.001495922 22 1 -0.000844604 -0.000337330 -0.001096607 23 1 -0.000271605 0.000206247 0.001321393 ------------------------------------------------------------------- Cartesian Forces: Max 0.052365611 RMS 0.014092235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009569 at pt 45 Maximum DWI gradient std dev = 0.002937969 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 1.28660 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081037 -0.607467 -0.724986 2 6 0 -2.029126 0.744356 -0.673429 3 6 0 -0.943829 1.327523 0.119838 4 6 0 -1.071083 -1.332248 0.030089 5 1 0 -2.739269 -1.147312 -1.396996 6 1 0 -2.646521 1.386027 -1.290107 7 1 0 -0.878374 2.421315 0.129523 8 1 0 -1.032215 -2.415921 -0.085675 9 6 0 2.332795 -0.049362 0.379272 10 6 0 0.526269 -0.698700 -0.959233 11 6 0 0.527098 0.791248 -0.866272 12 1 0 3.377382 -0.045927 0.039137 13 1 0 0.404525 -1.273203 -1.866756 14 1 0 0.482559 1.439961 -1.739508 15 1 0 2.186177 -0.112340 1.465848 16 8 0 1.662742 -1.170863 -0.249498 17 8 0 1.696566 1.150243 -0.116325 18 6 0 -0.713098 0.701374 1.488694 19 1 0 0.273635 1.046623 1.860848 20 1 0 -1.457889 1.067894 2.218497 21 6 0 -0.750899 -0.838775 1.423958 22 1 0 -1.476133 -1.231534 2.160705 23 1 0 0.234816 -1.260187 1.715487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353801 0.000000 3 C 2.398156 1.465341 0.000000 4 C 1.454460 2.392711 2.664325 0.000000 5 H 1.084573 2.146219 3.413091 2.203092 0.000000 6 H 2.147825 1.083149 2.211453 3.407923 2.537289 7 H 3.368992 2.186585 1.095792 3.759822 4.304450 8 H 2.186150 3.365506 3.750122 1.090531 2.498593 9 C 4.583970 4.556810 3.563619 3.654327 5.485111 10 C 2.619397 2.948582 2.726015 1.982844 3.325150 11 C 2.962893 2.563917 1.850306 2.804795 3.835209 12 H 5.540177 5.510230 4.534947 4.630718 6.378789 13 H 2.815113 3.378939 3.539546 2.403940 3.181188 14 H 3.434129 2.815840 2.346144 3.637364 4.146259 15 H 4.822243 4.804083 3.698904 3.762887 5.790255 16 O 3.815677 4.180630 3.629401 2.752819 4.549176 17 O 4.210736 3.788917 2.656857 3.720763 5.157083 18 C 2.912851 2.531512 1.522848 2.528102 3.981233 19 H 3.868725 3.437533 2.142952 3.289220 4.950201 20 H 3.443725 2.965506 2.176244 3.270998 4.429544 21 C 2.537860 2.922191 2.535902 1.512913 3.465053 22 H 3.013732 3.498893 3.316211 2.171113 3.776220 23 H 3.427117 3.853640 3.260605 2.133338 4.306445 6 7 8 9 10 6 H 0.000000 7 H 2.492693 0.000000 8 H 4.302493 4.844464 0.000000 9 C 5.444332 4.059338 4.140056 0.000000 10 C 3.810795 3.590669 2.478068 2.340250 0.000000 11 C 3.256571 2.371514 3.650577 2.349158 1.492845 12 H 6.332835 4.920052 5.007693 1.098575 3.090583 13 H 4.088143 4.390948 2.557787 3.203225 1.080960 14 H 3.161647 2.511667 4.460664 3.182873 2.276974 15 H 5.761542 4.194835 4.251089 1.098231 2.996687 16 O 5.117646 4.416409 2.973180 1.449857 1.420646 17 O 4.505082 2.882079 4.490513 1.445495 2.344927 18 C 3.453782 2.198377 3.506851 3.327444 3.080355 19 H 4.309412 2.492868 4.181316 2.763402 3.326084 20 H 3.718113 2.555661 4.198496 4.358933 4.141945 21 C 3.988644 3.509986 2.201254 3.350180 2.707467 22 H 4.486595 4.222123 2.577995 4.367948 3.745335 23 H 4.933371 4.160281 2.487020 2.766420 2.748516 11 12 13 14 15 11 C 0.000000 12 H 3.105600 0.000000 13 H 2.297379 3.738518 0.000000 14 H 1.088739 3.708294 2.717267 0.000000 15 H 3.001300 1.859808 3.953245 3.947944 0.000000 16 O 2.349463 2.070937 2.051612 3.229452 2.082514 17 O 1.434906 2.068849 3.256758 2.047553 2.082572 18 C 2.663087 4.403601 4.050566 3.520851 3.011386 19 H 2.750754 3.761056 4.392466 3.627799 2.270910 20 H 3.678656 5.419415 5.063459 4.423751 3.903671 21 C 3.087945 4.425951 3.514617 4.089202 3.025868 22 H 4.155378 5.428013 4.445116 5.117130 3.892035 23 H 3.310482 3.763017 3.586284 4.391943 2.277648 16 17 18 19 20 16 O 0.000000 17 O 2.325169 0.000000 18 C 3.488724 2.929855 0.000000 19 H 3.361609 2.438172 1.109656 0.000000 20 H 4.565235 3.925399 1.105288 1.768203 0.000000 21 C 2.955740 3.509807 1.541972 2.189809 2.183234 22 H 3.957941 4.574248 2.184022 2.888183 2.300226 23 H 2.430661 3.361907 2.190365 2.311711 2.922026 21 22 23 21 C 0.000000 22 H 1.105902 0.000000 23 H 1.110951 1.768160 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9223547 1.1157997 1.0374862 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3154902730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000061 0.000022 0.000065 Rot= 1.000000 -0.000011 -0.000017 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.446829452435E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.29D-04 Max=3.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.46D-05 Max=8.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.43D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.89D-07 Max=5.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=8.92D-08 Max=7.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.38D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.14D-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 -0.003128258 0.006300187 -0.005400801 2 6 -0.002464514 -0.005038037 -0.006089422 3 6 0.051590199 -0.012403203 -0.025816282 4 6 0.054629013 0.013806806 -0.025757308 5 1 -0.002391522 -0.000954462 0.003102262 6 1 -0.002135887 0.000945618 0.003110803 7 1 0.000218624 -0.000480787 -0.000241763 8 1 0.000899139 0.000602770 -0.000597377 9 6 -0.004687276 0.000076755 -0.002530959 10 6 -0.045871407 -0.020347625 0.033653622 11 6 -0.042707676 0.016303951 0.034024723 12 1 -0.000403603 0.000039345 -0.000342603 13 1 0.002804860 0.002965932 -0.001569859 14 1 0.002057479 -0.002800437 -0.001148148 15 1 -0.000049289 -0.000011504 -0.000134253 16 8 -0.002299067 0.002123801 -0.002656237 17 8 -0.002535207 -0.001707389 -0.002649647 18 6 -0.000295207 0.000173173 0.000056196 19 1 -0.000446951 -0.000234871 0.001401864 20 1 -0.000970699 0.000630270 -0.001551166 21 6 -0.000426598 0.000191964 0.001004585 22 1 -0.001033953 -0.000382560 -0.001401393 23 1 -0.000352201 0.000200303 0.001533164 ------------------------------------------------------------------- Cartesian Forces: Max 0.054629013 RMS 0.014499553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007133 at pt 45 Maximum DWI gradient std dev = 0.002246548 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 1.54392 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081856 -0.605665 -0.726585 2 6 0 -2.029723 0.742946 -0.675235 3 6 0 -0.927649 1.323577 0.111604 4 6 0 -1.053612 -1.327729 0.021684 5 1 0 -2.748367 -1.151040 -1.384974 6 1 0 -2.654619 1.389701 -1.278106 7 1 0 -0.877117 2.419452 0.128429 8 1 0 -1.028350 -2.413528 -0.088125 9 6 0 2.331236 -0.049346 0.378443 10 6 0 0.511606 -0.704964 -0.948353 11 6 0 0.513691 0.796101 -0.855462 12 1 0 3.375778 -0.045788 0.037789 13 1 0 0.414234 -1.262099 -1.872168 14 1 0 0.489461 1.429486 -1.743394 15 1 0 2.185957 -0.112370 1.465322 16 8 0 1.662114 -1.170354 -0.250130 17 8 0 1.695877 1.149829 -0.116970 18 6 0 -0.713140 0.701424 1.488616 19 1 0 0.271819 1.045797 1.866357 20 1 0 -1.461814 1.070373 2.212210 21 6 0 -0.750976 -0.838695 1.424179 22 1 0 -1.480374 -1.233035 2.154898 23 1 0 0.233352 -1.259477 1.721593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350595 0.000000 3 C 2.399319 1.473368 0.000000 4 C 1.462385 2.392944 2.655820 0.000000 5 H 1.084041 2.146477 3.417380 2.209547 0.000000 6 H 2.147957 1.082701 2.217677 3.411320 2.544715 7 H 3.366568 2.187475 1.097168 3.752854 4.305854 8 H 2.187665 3.363150 3.743794 1.091630 2.496828 9 C 4.583226 4.555867 3.546329 3.635758 5.488691 10 C 2.604820 2.937582 2.703691 1.943893 3.319194 11 C 2.952697 2.550345 1.814086 2.781452 3.835721 12 H 5.539269 5.509078 4.516646 4.611196 6.383649 13 H 2.823780 3.380204 3.524447 2.396989 3.201833 14 H 3.433280 2.821097 2.336757 3.619228 4.155852 15 H 4.823072 4.804738 3.686332 3.749133 5.792285 16 O 3.816176 4.179843 3.613505 2.733829 4.554183 17 O 4.210066 3.789103 2.639190 3.703675 5.162667 18 C 2.913585 2.533251 1.526188 2.526910 3.978855 19 H 3.871752 3.442166 2.143606 3.285303 4.951643 20 H 3.439487 2.960923 2.182198 3.273518 4.419233 21 C 2.539947 2.923067 2.535644 1.515828 3.460992 22 H 3.009704 3.495130 3.319160 2.177543 3.761013 23 H 3.432380 3.856940 3.257631 2.133219 4.307338 6 7 8 9 10 6 H 0.000000 7 H 2.489627 0.000000 8 H 4.304110 4.840193 0.000000 9 C 5.447363 4.055983 4.134472 0.000000 10 C 3.810688 3.584688 2.455738 2.345479 0.000000 11 C 3.251027 2.353222 3.642583 2.353884 1.503937 12 H 6.337026 4.916578 5.001838 1.098693 3.100075 13 H 4.099124 4.384495 2.567031 3.195453 1.083197 14 H 3.178571 2.520177 4.451114 3.175101 2.277818 15 H 5.763141 4.192830 4.247387 1.098354 2.996739 16 O 5.122968 4.413356 2.968219 1.448961 1.423999 17 O 4.509167 2.879663 4.485505 1.444692 2.352435 18 C 3.449321 2.197411 3.505481 3.326314 3.068672 19 H 4.309288 2.495471 4.180595 2.766663 3.323441 20 H 3.702305 2.550299 4.197261 4.359323 4.127392 21 C 3.986471 3.508618 2.200932 3.349128 2.690893 22 H 4.476953 4.220326 2.574693 4.368670 3.725186 23 H 4.935253 4.160028 2.489740 2.769402 2.741081 11 12 13 14 15 11 C 0.000000 12 H 3.114196 0.000000 13 H 2.297775 3.728014 0.000000 14 H 1.090957 3.698631 2.695713 0.000000 15 H 3.001305 1.859558 3.949648 3.943510 0.000000 16 O 2.356321 2.069828 2.048568 3.219335 2.082430 17 O 1.438074 2.067733 3.246649 2.044236 2.082539 18 C 2.647410 4.402553 4.052316 3.524515 3.011241 19 H 2.743930 3.764277 4.395821 3.636604 2.272907 20 H 3.659023 5.419983 5.063805 4.425295 3.906783 21 C 3.077125 4.425028 3.521774 4.088624 3.025693 22 H 4.141974 5.428988 4.450578 5.115266 3.895304 23 H 3.308354 3.766043 3.598312 4.393432 2.279078 16 17 18 19 20 16 O 0.000000 17 O 2.324246 0.000000 18 C 3.488356 2.929562 0.000000 19 H 3.365080 2.443839 1.109697 0.000000 20 H 4.565403 3.924589 1.104637 1.767965 0.000000 21 C 2.955725 3.509480 1.541931 2.189279 2.184221 22 H 3.957691 4.574712 2.185111 2.889033 2.304195 23 H 2.436595 3.365122 2.189808 2.310136 2.922754 21 22 23 21 C 0.000000 22 H 1.105204 0.000000 23 H 1.111042 1.767854 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9274669 1.1198033 1.0403632 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.5868861304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000101 0.000025 0.000100 Rot= 1.000000 -0.000011 -0.000018 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539176820167E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.92D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.98D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.73D-05 Max=7.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.31D-07 Max=3.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=6.43D-08 Max=5.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=9.03D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.88D-09 Max=1.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002026652 0.004953496 -0.004715769 2 6 -0.001300795 -0.003743430 -0.005331797 3 6 0.050446970 -0.012430442 -0.026107133 4 6 0.055663255 0.014713617 -0.027329594 5 1 -0.002388151 -0.000994752 0.003321604 6 1 -0.002117974 0.000968920 0.003296429 7 1 0.000447046 -0.000542184 -0.000340580 8 1 0.001149591 0.000690859 -0.000700475 9 6 -0.005175953 0.000025995 -0.002703840 10 6 -0.046672841 -0.019290652 0.034883895 11 6 -0.041827133 0.014373728 0.034059595 12 1 -0.000447222 0.000033446 -0.000373246 13 1 0.002344116 0.003021850 -0.001109573 14 1 0.001599134 -0.002845787 -0.000781875 15 1 -0.000067625 -0.000004391 -0.000145924 16 8 -0.003035836 0.002155111 -0.002680617 17 8 -0.003295190 -0.001786623 -0.002791178 18 6 0.000031594 0.000151076 -0.000553929 19 1 -0.000525862 -0.000203236 0.001519752 20 1 -0.001103747 0.000681698 -0.001799629 21 6 -0.000051405 0.000304314 0.000373363 22 1 -0.001209313 -0.000410400 -0.001696754 23 1 -0.000436008 0.000177787 0.001707275 ------------------------------------------------------------------- Cartesian Forces: Max 0.055663255 RMS 0.014535565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005759 at pt 67 Maximum DWI gradient std dev = 0.001819208 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25733 NET REACTION COORDINATE UP TO THIS POINT = 1.80125 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082317 -0.604246 -0.727966 2 6 0 -2.029962 0.741904 -0.676802 3 6 0 -0.911911 1.319668 0.103355 4 6 0 -1.035844 -1.322947 0.012823 5 1 0 -2.757397 -1.154909 -1.372136 6 1 0 -2.662617 1.393439 -1.265427 7 1 0 -0.875017 2.417392 0.126972 8 1 0 -1.023542 -2.410818 -0.090966 9 6 0 2.329522 -0.049347 0.377564 10 6 0 0.496749 -0.710900 -0.937121 11 6 0 0.500645 0.800339 -0.844704 12 1 0 3.374007 -0.045681 0.036325 13 1 0 0.422140 -1.250870 -1.875836 14 1 0 0.494661 1.418863 -1.745957 15 1 0 2.185662 -0.112371 1.464752 16 8 0 1.661300 -1.169844 -0.250765 17 8 0 1.695003 1.149395 -0.117647 18 6 0 -0.713085 0.701470 1.488342 19 1 0 0.269705 1.045116 1.872274 20 1 0 -1.466231 1.073011 2.205019 21 6 0 -0.750934 -0.838580 1.424185 22 1 0 -1.485282 -1.234623 2.147966 23 1 0 0.231561 -1.258874 1.728336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348139 0.000000 3 C 2.400497 1.480707 0.000000 4 C 1.469832 2.393211 2.647067 0.000000 5 H 1.083475 2.147219 3.421465 2.215873 0.000000 6 H 2.148571 1.082234 2.223506 3.414537 2.552342 7 H 3.364340 2.187969 1.098598 3.745534 4.307205 8 H 2.188716 3.360914 3.737211 1.092880 2.494986 9 C 4.581969 4.554434 3.529346 3.616737 5.491854 10 C 2.589730 2.926204 2.681440 1.904163 3.312981 11 C 2.942478 2.536844 1.778717 2.757625 3.836146 12 H 5.537834 5.507424 4.498640 4.591160 6.388134 13 H 2.829847 3.379591 3.507785 2.387038 3.220618 14 H 3.430757 2.824020 2.325563 3.599067 4.164124 15 H 4.823443 4.804948 3.674112 3.735197 5.793846 16 O 3.816057 4.178720 3.597844 2.714315 4.558791 17 O 4.209025 3.788676 2.621800 3.686058 5.167923 18 C 2.914054 2.534491 1.529669 2.525786 3.975888 19 H 3.874746 3.446476 2.144917 3.281728 4.952742 20 H 3.434407 2.955050 2.187487 3.275907 4.407582 21 C 2.541505 2.923694 2.535455 1.519120 3.456207 22 H 3.004132 3.490365 3.321684 2.183719 3.743761 23 H 3.437440 3.860348 3.255298 2.133871 4.307854 6 7 8 9 10 6 H 0.000000 7 H 2.486517 0.000000 8 H 4.305613 4.835407 0.000000 9 C 5.450000 4.051749 4.127845 0.000000 10 C 3.810199 3.577743 2.432485 2.350555 0.000000 11 C 3.245766 2.334836 3.633565 2.358113 1.514067 12 H 6.340855 4.912142 4.994848 1.098820 3.109458 13 H 4.108612 4.376071 2.573177 3.187408 1.085504 14 H 3.193737 2.526052 4.439639 3.167286 2.278182 15 H 5.764300 4.190120 4.242889 1.098475 2.996609 16 O 5.127983 4.409518 2.962082 1.448043 1.427548 17 O 4.512849 2.876222 4.479544 1.443895 2.359672 18 C 3.444233 2.196346 3.503846 3.324909 3.056364 19 H 4.308714 2.497921 4.179747 2.770353 3.320820 20 H 3.684836 2.544636 4.195782 4.359705 4.112016 21 C 3.983774 3.507065 2.200438 3.347762 2.673720 22 H 4.465879 4.218299 2.570886 4.369432 3.704119 23 H 4.936968 4.159785 2.492412 2.772901 2.734093 11 12 13 14 15 11 C 0.000000 12 H 3.122206 0.000000 13 H 2.297140 3.717843 0.000000 14 H 1.093099 3.689451 2.673874 0.000000 15 H 3.000985 1.859305 3.945342 3.938632 0.000000 16 O 2.362521 2.068702 2.045223 3.209058 2.082356 17 O 1.441160 2.066632 3.236152 2.040791 2.082496 18 C 2.631733 4.401239 4.051921 3.526187 3.010918 19 H 2.737740 3.767922 4.398082 3.644433 2.275245 20 H 3.639198 5.420572 5.061596 4.424356 3.910172 21 C 3.066001 4.423796 3.526503 4.086240 3.025330 22 H 4.128081 5.430037 4.453033 5.111145 3.898982 23 H 3.306554 3.769576 3.609216 4.394339 2.280889 16 17 18 19 20 16 O 0.000000 17 O 2.323301 0.000000 18 C 3.487695 2.928946 0.000000 19 H 3.368958 2.449925 1.109673 0.000000 20 H 4.565383 3.923520 1.104037 1.767759 0.000000 21 C 2.955345 3.508831 1.541850 2.188789 2.185299 22 H 3.957156 4.575014 2.186286 2.890190 2.308418 23 H 2.443138 3.368839 2.189270 2.308797 2.923596 21 22 23 21 C 0.000000 22 H 1.104526 0.000000 23 H 1.111059 1.767549 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9330182 1.1240490 1.0433735 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8886139580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000142 0.000026 0.000130 Rot= 1.000000 -0.000010 -0.000020 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.630805545538E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.90D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.73D-04 Max=2.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.11D-05 Max=6.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=1.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.92D-07 Max=3.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=5.62D-08 Max=4.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.60D-09 Max=8.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000864738 0.003855529 -0.003970636 2 6 -0.000220946 -0.002704691 -0.004521416 3 6 0.048059114 -0.011985929 -0.025499192 4 6 0.055650624 0.015224843 -0.028187199 5 1 -0.002318343 -0.001012569 0.003484396 6 1 -0.002051318 0.000963697 0.003420120 7 1 0.000655448 -0.000569233 -0.000427405 8 1 0.001378421 0.000756515 -0.000792448 9 6 -0.005580636 -0.000032458 -0.002813585 10 6 -0.046379771 -0.017995720 0.035346780 11 6 -0.039803957 0.012222923 0.033192629 12 1 -0.000485352 0.000022635 -0.000398101 13 1 0.001821865 0.002974966 -0.000658737 14 1 0.001140507 -0.002822704 -0.000463241 15 1 -0.000088063 0.000004276 -0.000154817 16 8 -0.003811316 0.002113279 -0.002641060 17 8 -0.004031541 -0.001838273 -0.002878255 18 6 0.000307988 0.000145770 -0.001154082 19 1 -0.000598317 -0.000156468 0.001592801 20 1 -0.001211290 0.000702969 -0.002001418 21 6 0.000316901 0.000408976 -0.000344352 22 1 -0.001364842 -0.000420842 -0.001972030 23 1 -0.000520438 0.000142508 0.001841249 ------------------------------------------------------------------- Cartesian Forces: Max 0.055650624 RMS 0.014254962 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= -0.0013861617 Current lowest Hessian eigenvalue = 0.0004893483 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005069 at pt 67 Maximum DWI gradient std dev = 0.001555962 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25733 NET REACTION COORDINATE UP TO THIS POINT = 2.05858 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082405 -0.603112 -0.729136 2 6 0 -2.029873 0.741138 -0.678143 3 6 0 -0.896686 1.315865 0.095205 4 6 0 -1.017734 -1.317925 0.003543 5 1 0 -2.766307 -1.158925 -1.358407 6 1 0 -2.670513 1.397218 -1.252021 7 1 0 -0.872109 2.415227 0.125168 8 1 0 -1.017766 -2.407819 -0.094217 9 6 0 2.327641 -0.049369 0.376633 10 6 0 0.481729 -0.716555 -0.925542 11 6 0 0.488054 0.803975 -0.834062 12 1 0 3.372048 -0.045622 0.034733 13 1 0 0.428202 -1.239650 -1.877889 14 1 0 0.498281 1.408109 -1.747444 15 1 0 2.185275 -0.112335 1.464138 16 8 0 1.660271 -1.169338 -0.251401 17 8 0 1.693929 1.148940 -0.118359 18 6 0 -0.712950 0.701519 1.487871 19 1 0 0.267268 1.044621 1.878563 20 1 0 -1.471145 1.075750 2.196947 21 6 0 -0.750774 -0.838428 1.423947 22 1 0 -1.490899 -1.236267 2.139821 23 1 0 0.229398 -1.258411 1.735718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346242 0.000000 3 C 2.401655 1.487445 0.000000 4 C 1.476924 2.393505 2.638164 0.000000 5 H 1.082881 2.148333 3.425356 2.222093 0.000000 6 H 2.149557 1.081756 2.228924 3.417619 2.560149 7 H 3.362294 2.188219 1.100044 3.737971 4.308544 8 H 2.189417 3.358759 3.730464 1.094269 2.493051 9 C 4.580160 4.552514 3.512741 3.597216 5.494523 10 C 2.574147 2.914485 2.659453 1.863662 3.306479 11 C 2.932262 2.523532 1.744440 2.733394 3.836506 12 H 5.535824 5.505264 4.481003 4.570548 6.392158 13 H 2.833365 3.377135 3.489854 2.374162 3.237478 14 H 3.426646 2.824858 2.312963 3.577083 4.171157 15 H 4.823320 4.804712 3.662269 3.721028 5.794849 16 O 3.815294 4.177223 3.582513 2.694213 4.562911 17 O 4.207545 3.787659 2.604757 3.667888 5.172781 18 C 2.914205 2.535246 1.533199 2.524733 3.972257 19 H 3.877639 3.450464 2.146794 3.278498 4.953399 20 H 3.428437 2.947928 2.192025 3.278152 4.394515 21 C 2.542515 2.924022 2.535316 1.522738 3.450592 22 H 2.996946 3.484472 3.323691 2.189574 3.724278 23 H 3.442290 3.863836 3.253651 2.135254 4.307871 6 7 8 9 10 6 H 0.000000 7 H 2.483395 0.000000 8 H 4.307016 4.830229 0.000000 9 C 5.452217 4.046711 4.120162 0.000000 10 C 3.809364 3.570004 2.408311 2.355459 0.000000 11 C 3.240859 2.316527 3.623601 2.361792 1.523293 12 H 6.344294 4.906813 4.986689 1.098952 3.118689 13 H 4.116651 4.365910 2.576223 3.179230 1.087868 14 H 3.207307 2.529611 4.426382 3.159510 2.278156 15 H 5.764976 4.186766 4.237592 1.098590 2.996285 16 O 5.132654 4.404981 2.954729 1.447114 1.431236 17 O 4.516103 2.871818 4.472629 1.443106 2.366653 18 C 3.438467 2.195242 3.501985 3.323233 3.043478 19 H 4.307602 2.500227 4.178817 2.774481 3.318244 20 H 3.665679 2.538761 4.194072 4.360070 4.095853 21 C 3.980491 3.505399 2.199794 3.346060 2.655940 22 H 4.453237 4.216057 2.566577 4.370218 3.682094 23 H 4.938465 4.159664 2.495039 2.776962 2.727560 11 12 13 14 15 11 C 0.000000 12 H 3.129543 0.000000 13 H 2.295552 3.708107 0.000000 14 H 1.095148 3.680763 2.651896 0.000000 15 H 3.000318 1.859053 3.940468 3.933441 0.000000 16 O 2.368027 2.067557 2.041666 3.198686 2.082296 17 O 1.444080 2.065550 3.225426 2.037317 2.082435 18 C 2.616158 4.399663 4.049531 3.526133 3.010420 19 H 2.732214 3.772002 4.399400 3.651495 2.277948 20 H 3.619300 5.421177 5.056963 4.421235 3.913817 21 C 3.054634 4.422230 3.528892 4.082253 3.024766 22 H 4.113736 5.431140 4.452522 5.104938 3.903079 23 H 3.305164 3.773652 3.619120 4.394888 2.283134 16 17 18 19 20 16 O 0.000000 17 O 2.322337 0.000000 18 C 3.486739 2.928007 0.000000 19 H 3.373250 2.456408 1.109588 0.000000 20 H 4.565150 3.922205 1.103493 1.767602 0.000000 21 C 2.954560 3.507836 1.541737 2.188369 2.186445 22 H 3.956298 4.575119 2.187523 2.891687 2.312807 23 H 2.450300 3.373098 2.188784 2.307768 2.924532 21 22 23 21 C 0.000000 22 H 1.103874 0.000000 23 H 1.111002 1.767261 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9389830 1.1285387 1.0465175 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2200352903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000184 0.000026 0.000156 Rot= 1.000000 -0.000008 -0.000021 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.719872926330E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.98D-06 Max=9.30D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.19D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.58D-07 Max=2.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.16D-08 Max=3.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.73D-09 Max=8.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313452 0.002986601 -0.003204084 2 6 0.000726949 -0.001893953 -0.003687532 3 6 0.044592397 -0.011089203 -0.024063470 4 6 0.054629461 0.015317533 -0.028307530 5 1 -0.002192086 -0.001011547 0.003591859 6 1 -0.001948853 0.000932904 0.003484768 7 1 0.000828879 -0.000559110 -0.000495905 8 1 0.001573728 0.000794961 -0.000868764 9 6 -0.005900295 -0.000101674 -0.002865327 10 6 -0.045035151 -0.016529568 0.035037115 11 6 -0.036783593 0.009963951 0.031492660 12 1 -0.000517700 0.000007060 -0.000417462 13 1 0.001289119 0.002842950 -0.000253531 14 1 0.000719561 -0.002748777 -0.000213313 15 1 -0.000109984 0.000014215 -0.000161041 16 8 -0.004587876 0.001997609 -0.002541328 17 8 -0.004708993 -0.001865306 -0.002916386 18 6 0.000507612 0.000159671 -0.001698504 19 1 -0.000662061 -0.000099280 0.001622184 20 1 -0.001290365 0.000693591 -0.002147174 21 6 0.000654519 0.000503576 -0.001102497 22 1 -0.001495642 -0.000414402 -0.002218016 23 1 -0.000603079 0.000098198 0.001933279 ------------------------------------------------------------------- Cartesian Forces: Max 0.054629461 RMS 0.013681154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004925 at pt 29 Maximum DWI gradient std dev = 0.001406401 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25733 NET REACTION COORDINATE UP TO THIS POINT = 2.31591 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082092 -0.602189 -0.730101 2 6 0 -2.029479 0.740583 -0.679261 3 6 0 -0.882049 1.312253 0.087266 4 6 0 -0.999232 -1.312692 -0.006120 5 1 0 -2.775058 -1.163113 -1.343665 6 1 0 -2.678339 1.401017 -1.237794 7 1 0 -0.868432 2.413060 0.123037 8 1 0 -1.010982 -2.404566 -0.097907 9 6 0 2.325570 -0.049419 0.375646 10 6 0 0.466590 -0.721968 -0.913622 11 6 0 0.476017 0.807011 -0.823603 12 1 0 3.369870 -0.045633 0.032992 13 1 0 0.432435 -1.228529 -1.878483 14 1 0 0.500476 1.397176 -1.748109 15 1 0 2.184776 -0.112256 1.463473 16 8 0 1.658992 -1.168847 -0.252036 17 8 0 1.692637 1.148458 -0.119111 18 6 0 -0.712755 0.701578 1.487203 19 1 0 0.264470 1.044350 1.885206 20 1 0 -1.476576 1.078529 2.188001 21 6 0 -0.750498 -0.838238 1.423434 22 1 0 -1.497288 -1.237937 2.130340 23 1 0 0.226802 -1.258122 1.743766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344764 0.000000 3 C 2.402765 1.493641 0.000000 4 C 1.483761 2.393839 2.629218 0.000000 5 H 1.082265 2.149740 3.429064 2.228218 0.000000 6 H 2.150837 1.081274 2.233903 3.420620 2.568137 7 H 3.360438 2.188353 1.101472 3.730284 4.309925 8 H 2.189865 3.356675 3.723662 1.095788 2.491000 9 C 4.577741 4.550096 3.496588 3.577137 5.496612 10 C 2.558087 2.902472 2.637927 1.822402 3.299671 11 C 2.922073 2.510529 1.711518 2.708833 3.836840 12 H 5.533169 5.502582 4.463812 4.549288 6.395630 13 H 2.834419 3.372915 3.470967 2.358494 3.252432 14 H 3.421032 2.823867 2.299389 3.553454 4.177054 15 H 4.822651 4.804018 3.650834 3.706570 5.795194 16 O 3.813838 4.175316 3.567614 2.673448 4.566452 17 O 4.205550 3.786063 2.588131 3.649135 5.177179 18 C 2.913989 2.535517 1.536687 2.523761 3.967868 19 H 3.880371 3.454123 2.149155 3.275623 4.953507 20 H 3.421518 2.939575 2.195718 3.280239 4.379918 21 C 2.542945 2.924003 2.535205 1.526630 3.444012 22 H 2.988025 3.477302 3.325078 2.195019 3.702297 23 H 3.446920 3.867387 3.252748 2.137344 4.307252 6 7 8 9 10 6 H 0.000000 7 H 2.480293 0.000000 8 H 4.308351 4.824796 0.000000 9 C 5.453995 4.040948 4.111392 0.000000 10 C 3.808246 3.561650 2.383222 2.360157 0.000000 11 C 3.236411 2.298492 3.612759 2.364850 1.531656 12 H 6.347325 4.900662 4.977305 1.099086 3.127706 13 H 4.123337 4.354252 2.576230 3.171019 1.090287 14 H 3.219519 2.531228 4.411453 3.151816 2.277782 15 H 5.765130 4.182830 4.231484 1.098698 2.995746 16 O 5.136961 4.399842 2.946102 1.446177 1.434998 17 O 4.518923 2.866518 4.464749 1.442324 2.373380 18 C 3.431959 2.194164 3.499949 3.321290 3.030066 19 H 4.305865 2.502414 4.177863 2.779070 3.315746 20 H 3.644765 2.532763 4.192148 4.360414 4.078940 21 C 3.976553 3.503695 2.199025 3.343992 2.637547 22 H 4.438839 4.213610 2.561757 4.371014 3.659064 23 H 4.939693 4.159793 2.497639 2.781643 2.721521 11 12 13 14 15 11 C 0.000000 12 H 3.136104 0.000000 13 H 2.293054 3.698852 0.000000 14 H 1.097089 3.672526 2.629821 0.000000 15 H 2.999271 1.858806 3.935153 3.928042 0.000000 16 O 2.372790 2.066387 2.037973 3.188239 2.082259 17 O 1.446741 2.064486 3.214587 2.033898 2.082348 18 C 2.600792 4.397827 4.045320 3.524632 3.009747 19 H 2.727404 3.776542 4.399949 3.658028 2.281046 20 H 3.599459 5.421794 5.050062 4.416247 3.917705 21 C 3.043084 4.420292 3.529066 4.076849 3.023986 22 H 4.098966 5.432282 4.449109 5.096788 3.907616 23 H 3.304280 3.778327 3.628202 4.395304 2.285878 16 17 18 19 20 16 O 0.000000 17 O 2.321358 0.000000 18 C 3.485488 2.926748 0.000000 19 H 3.377978 2.463287 1.109445 0.000000 20 H 4.564676 3.920659 1.103011 1.767511 0.000000 21 C 2.953327 3.506467 1.541599 2.188043 2.187636 22 H 3.955072 4.574990 2.188799 2.893565 2.317277 23 H 2.458122 3.377959 2.188382 2.307120 2.925539 21 22 23 21 C 0.000000 22 H 1.103255 0.000000 23 H 1.110869 1.767012 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9453322 1.1332791 1.0497970 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5806029883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000226 0.000025 0.000178 Rot= 1.000000 -0.000007 -0.000023 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.804617819610E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.21D-05 Max=4.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.79D-06 Max=7.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.93D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.25D-07 Max=2.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.78D-08 Max=3.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.84D-09 Max=7.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001477434 0.002304808 -0.002435013 2 6 0.001514268 -0.001264628 -0.002838006 3 6 0.040165614 -0.009763950 -0.021876021 4 6 0.052534343 0.014950376 -0.027637885 5 1 -0.002015527 -0.000993318 0.003640477 6 1 -0.001819579 0.000877597 0.003489267 7 1 0.000957166 -0.000511615 -0.000541394 8 1 0.001725446 0.000801608 -0.000924518 9 6 -0.006128702 -0.000185535 -0.002861475 10 6 -0.042601949 -0.014894747 0.033892379 11 6 -0.032881396 0.007667865 0.029005860 12 1 -0.000543392 -0.000013002 -0.000430982 13 1 0.000786043 0.002641365 0.000082145 14 1 0.000359639 -0.002635478 -0.000040143 15 1 -0.000132840 0.000025040 -0.000164561 16 8 -0.005323633 0.001804993 -0.002380568 17 8 -0.005293179 -0.001867317 -0.002907160 18 6 0.000610652 0.000194939 -0.002150899 19 1 -0.000715036 -0.000036032 0.001609158 20 1 -0.001338525 0.000653521 -0.002228328 21 6 0.000941340 0.000586523 -0.001858411 22 1 -0.001596689 -0.000391364 -0.002425075 23 1 -0.000681495 0.000048351 0.001981153 ------------------------------------------------------------------- Cartesian Forces: Max 0.052534343 RMS 0.012818837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005055 at pt 29 Maximum DWI gradient std dev = 0.001352439 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25733 NET REACTION COORDINATE UP TO THIS POINT = 2.57323 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081328 -0.601422 -0.730853 2 6 0 -2.028793 0.740194 -0.680145 3 6 0 -0.868084 1.308928 0.079649 4 6 0 -0.980291 -1.307281 -0.016129 5 1 0 -2.783615 -1.167516 -1.327724 6 1 0 -2.686161 1.404821 -1.222596 7 1 0 -0.864018 2.411005 0.120597 8 1 0 -1.003118 -2.401103 -0.102071 9 6 0 2.323272 -0.049506 0.374596 10 6 0 0.451393 -0.727160 -0.901376 11 6 0 0.464643 0.809434 -0.813400 12 1 0 3.367430 -0.045743 0.031072 13 1 0 0.434897 -1.217553 -1.877790 14 1 0 0.501409 1.385964 -1.748208 15 1 0 2.184136 -0.112121 1.462747 16 8 0 1.657421 -1.168383 -0.252666 17 8 0 1.691099 1.147943 -0.119912 18 6 0 -0.712527 0.701660 1.486336 19 1 0 0.261255 1.044346 1.892216 20 1 0 -1.482574 1.081281 2.178172 21 6 0 -0.750107 -0.838005 1.422606 22 1 0 -1.504554 -1.239604 2.119332 23 1 0 0.223684 -1.258040 1.752550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343601 0.000000 3 C 2.403811 1.499330 0.000000 4 C 1.490419 2.394249 2.620365 0.000000 5 H 1.081631 2.151388 3.432598 2.234232 0.000000 6 H 2.152358 1.080794 2.238402 3.423603 2.576328 7 H 3.358798 2.188492 1.102846 3.722616 4.311415 8 H 2.190150 3.354687 3.716932 1.097430 2.488802 9 C 4.574618 4.547150 3.480961 3.556430 5.498012 10 C 2.541567 2.890224 2.617076 1.780428 3.292562 11 C 2.911923 2.497953 1.680235 2.684019 3.837191 12 H 5.529762 5.499340 4.447142 4.527293 6.398441 13 H 2.833103 3.367031 3.451439 2.340212 3.265563 14 H 3.413977 2.821293 2.285280 3.528329 4.181919 15 H 4.821357 4.802833 3.639834 3.691759 5.794751 16 O 3.811608 4.172958 3.553263 2.651937 4.569306 17 O 4.202943 3.783876 2.571995 3.629769 5.181045 18 C 2.913343 2.535287 1.540046 2.522885 3.962595 19 H 3.882878 3.457437 2.151932 3.273129 4.952937 20 H 3.413564 2.929961 2.198459 3.282145 4.363611 21 C 2.542736 2.923579 2.535108 1.530740 3.436284 22 H 2.977163 3.468645 3.325721 2.199916 3.677416 23 H 3.451307 3.870994 3.252673 2.140142 4.305825 6 7 8 9 10 6 H 0.000000 7 H 2.477253 0.000000 8 H 4.309672 4.819265 0.000000 9 C 5.455320 4.034533 4.101474 0.000000 10 C 3.806938 3.552861 2.357239 2.364582 0.000000 11 C 3.232567 2.280947 3.601091 2.367196 1.539168 12 H 6.349943 4.893749 4.966602 1.099221 3.136408 13 H 4.128817 4.341333 2.573297 3.162837 1.092768 14 H 3.230669 2.531311 4.394911 3.144211 2.277042 15 H 5.764719 4.178371 4.224533 1.098796 2.994954 16 O 5.140900 4.394201 2.936111 1.445233 1.438751 17 O 4.521317 2.860384 4.455878 1.441550 2.379825 18 C 3.424614 2.193184 3.497802 3.319080 3.016191 19 H 4.303401 2.504522 4.176953 2.784169 3.313388 20 H 3.621950 2.526736 4.190034 4.360738 4.061318 21 C 3.971860 3.502038 2.198166 3.341513 2.618546 22 H 4.422405 4.210959 2.556394 4.371807 3.634970 23 H 4.940600 4.160320 2.500251 2.787038 2.716065 11 12 13 14 15 11 C 0.000000 12 H 3.141756 0.000000 13 H 2.289648 3.690073 0.000000 14 H 1.098911 3.664656 2.607589 0.000000 15 H 2.997794 1.858570 3.929505 3.922508 0.000000 16 O 2.376742 2.065177 2.034211 3.177688 2.082248 17 O 1.449037 2.063436 3.203709 2.030608 2.082224 18 C 2.585755 4.395731 4.039469 3.521958 3.008896 19 H 2.723400 3.781596 4.399919 3.664296 2.284585 20 H 3.579812 5.422431 5.041048 4.409703 3.921837 21 C 3.031401 4.417935 3.527167 4.070183 3.022962 22 H 4.083774 5.433449 4.442854 5.086783 3.912641 23 H 3.304029 3.783687 3.636705 4.395816 2.289211 16 17 18 19 20 16 O 0.000000 17 O 2.320371 0.000000 18 C 3.483941 2.925169 0.000000 19 H 3.383189 2.470595 1.109245 0.000000 20 H 4.563938 3.918907 1.102597 1.767506 0.000000 21 C 2.951589 3.504687 1.541441 2.187837 2.188845 22 H 3.953421 4.574581 2.190091 2.895875 2.321734 23 H 2.466684 3.383515 2.188101 2.306924 2.926584 21 22 23 21 C 0.000000 22 H 1.102679 0.000000 23 H 1.110658 1.766827 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9520368 1.1382856 1.0532181 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9701521956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000269 0.000021 0.000197 Rot= 1.000000 -0.000005 -0.000025 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.883262624163E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.71D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.03D-05 Max=4.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.89D-06 Max=6.64D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=2.89D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.43D-08 Max=3.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.97D-09 Max=5.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002597638 0.001767154 -0.001670806 2 6 0.002120436 -0.000771573 -0.001969337 3 6 0.034896425 -0.008047022 -0.019030845 4 6 0.049217807 0.014060381 -0.026093775 5 1 -0.001792305 -0.000957134 0.003621924 6 1 -0.001669575 0.000796969 0.003428838 7 1 0.001033438 -0.000428793 -0.000560535 8 1 0.001823508 0.000771403 -0.000953986 9 6 -0.006252193 -0.000287762 -0.002800674 10 6 -0.038975982 -0.013051502 0.031798272 11 6 -0.028218538 0.005396741 0.025778839 12 1 -0.000560796 -0.000037001 -0.000437551 13 1 0.000345157 0.002383012 0.000331536 14 1 0.000073680 -0.002487584 0.000056620 15 1 -0.000156136 0.000036092 -0.000165130 16 8 -0.005968409 0.001529895 -0.002154016 17 8 -0.005747319 -0.001840365 -0.002848221 18 6 0.000600490 0.000254204 -0.002481618 19 1 -0.000755097 0.000029218 0.001554615 20 1 -0.001353189 0.000582858 -0.002236196 21 6 0.001155773 0.000655754 -0.002568426 22 1 -0.001661898 -0.000351282 -0.002580812 23 1 -0.000752914 -0.000003664 0.001981283 ------------------------------------------------------------------- Cartesian Forces: Max 0.049217807 RMS 0.011661053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005369 at pt 19 Maximum DWI gradient std dev = 0.001404382 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25732 NET REACTION COORDINATE UP TO THIS POINT = 2.83055 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.080028 -0.600769 -0.731373 2 6 0 -2.027818 0.739944 -0.680762 3 6 0 -0.854879 1.306009 0.072467 4 6 0 -0.960871 -1.301749 -0.026432 5 1 0 -2.791950 -1.172200 -1.310298 6 1 0 -2.694097 1.408603 -1.206180 7 1 0 -0.858874 2.409196 0.117860 8 1 0 -0.994045 -2.397493 -0.106767 9 6 0 2.320692 -0.049650 0.373466 10 6 0 0.436251 -0.732126 -0.888841 11 6 0 0.454049 0.811210 -0.803530 12 1 0 3.364656 -0.045992 0.028925 13 1 0 0.435677 -1.206722 -1.876002 14 1 0 0.501233 1.374302 -1.748003 15 1 0 2.183310 -0.111919 1.461946 16 8 0 1.655497 -1.167966 -0.253285 17 8 0 1.689274 1.147384 -0.120775 18 6 0 -0.712303 0.701781 1.485265 19 1 0 0.257528 1.044661 1.899645 20 1 0 -1.489238 1.083921 2.167412 21 6 0 -0.749602 -0.837719 1.421408 22 1 0 -1.512875 -1.241224 2.106508 23 1 0 0.219908 -1.258210 1.762197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342683 0.000000 3 C 2.404777 1.504517 0.000000 4 C 1.496939 2.394793 2.611785 0.000000 5 H 1.080982 2.153255 3.435958 2.240077 0.000000 6 H 2.154088 1.080322 2.242362 3.426643 2.584755 7 H 3.357424 2.188751 1.104127 3.715150 4.313098 8 H 2.190367 3.352860 3.710448 1.099186 2.486421 9 C 4.570638 4.543611 3.465929 3.535015 5.498572 10 C 2.524620 2.877833 2.597138 1.737864 3.285205 11 C 2.901799 2.485924 1.650905 2.659037 3.837609 12 H 5.525433 5.495465 4.431058 4.504462 6.400443 13 H 2.829510 3.359601 3.431601 2.319545 3.277010 14 H 3.405488 2.817360 2.271082 3.501829 4.185848 15 H 4.819302 4.801091 3.629292 3.676526 5.793336 16 O 3.808467 4.170092 3.539584 2.629590 4.571332 17 O 4.199583 3.781054 2.556407 3.609767 5.184284 18 C 2.912179 2.534504 1.543184 2.522131 3.956249 19 H 3.885082 3.460370 2.155071 3.271072 4.951517 20 H 3.404433 2.918987 2.200120 3.283831 4.345297 21 C 2.541780 2.922666 2.535014 1.534992 3.427139 22 H 2.964020 3.458189 3.325460 2.204043 3.649022 23 H 3.455405 3.874654 3.253548 2.143672 4.303360 6 7 8 9 10 6 H 0.000000 7 H 2.474330 0.000000 8 H 4.311061 4.813833 0.000000 9 C 5.456179 4.027518 4.090290 0.000000 10 C 3.805588 3.543825 2.330415 2.368609 0.000000 11 C 3.229525 2.264130 3.588625 2.368703 1.545795 12 H 6.352150 4.886109 4.954417 1.099355 3.144619 13 H 4.133288 4.327379 2.567535 3.154711 1.095321 14 H 3.241124 2.530284 4.376751 3.136670 2.275835 15 H 5.763678 4.173425 4.216669 1.098882 2.993839 16 O 5.144481 4.388154 2.924598 1.444276 1.442376 17 O 4.523304 2.853449 4.445958 1.440782 2.385906 18 C 3.416281 2.192384 3.495632 3.316596 3.001940 19 H 4.300080 2.506605 4.176189 2.789873 3.311279 20 H 3.596974 2.520789 4.187762 4.361055 4.043045 21 C 3.966263 3.500519 2.197264 3.338554 2.598971 22 H 4.403496 4.208088 2.550438 4.372587 3.609763 23 H 4.941111 4.161428 2.502934 2.793293 2.711378 11 12 13 14 15 11 C 0.000000 12 H 3.146332 0.000000 13 H 2.285297 3.681706 0.000000 14 H 1.100604 3.657034 2.585027 0.000000 15 H 2.995812 1.858353 3.923609 3.916887 0.000000 16 O 2.379787 2.063903 2.030437 3.166960 2.082268 17 O 1.450843 2.062392 3.192826 2.027511 2.082047 18 C 2.571173 4.393369 4.032165 3.518377 3.007861 19 H 2.720344 3.787263 4.399542 3.670612 2.288645 20 H 3.560510 5.423110 5.030064 4.401905 3.926236 21 C 3.019618 4.415084 3.523346 4.062363 3.021655 22 H 4.068120 5.434633 4.433783 5.074925 3.918235 23 H 3.304584 3.789874 3.644956 4.396677 2.293268 16 17 18 19 20 16 O 0.000000 17 O 2.319385 0.000000 18 C 3.482095 2.923268 0.000000 19 H 3.388974 2.478416 1.108986 0.000000 20 H 4.562908 3.916984 1.102263 1.767606 0.000000 21 C 2.949265 3.502439 1.541275 2.187779 2.190042 22 H 3.951274 4.573838 2.191375 2.898687 2.326063 23 H 2.476131 3.389911 2.187983 2.307276 2.927620 21 22 23 21 C 0.000000 22 H 1.102163 0.000000 23 H 1.110360 1.766741 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9590693 1.1435885 1.0567935 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3891924729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000317 0.000014 0.000215 Rot= 1.000000 -0.000003 -0.000026 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953952731143E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.92D-05 Max=4.32D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.05D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=2.45D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.99D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.12D-09 Max=3.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003634351 0.001335994 -0.000911224 2 6 0.002526747 -0.000378305 -0.001071712 3 6 0.028935953 -0.005999975 -0.015654503 4 6 0.044467349 0.012563948 -0.023563999 5 1 -0.001524474 -0.000899085 0.003521859 6 1 -0.001502135 0.000688473 0.003294446 7 1 0.001053016 -0.000315211 -0.000551119 8 1 0.001855900 0.000698552 -0.000949973 9 6 -0.006246067 -0.000410248 -0.002676283 10 6 -0.034003201 -0.010933483 0.028594213 11 6 -0.022952238 0.003228007 0.021875117 12 1 -0.000567170 -0.000063842 -0.000434999 13 1 -0.000005935 0.002077739 0.000481566 14 1 -0.000132778 -0.002302200 0.000083631 15 1 -0.000179340 0.000046182 -0.000162180 16 8 -0.006456711 0.001163746 -0.001853023 17 8 -0.006027414 -0.001776016 -0.002732299 18 6 0.000461977 0.000340658 -0.002665230 19 1 -0.000779753 0.000092396 0.001458549 20 1 -0.001330965 0.000481934 -0.002161282 21 6 0.001269243 0.000707416 -0.003181865 22 1 -0.001682612 -0.000292421 -0.002667261 23 1 -0.000813743 -0.000054260 0.001927570 ------------------------------------------------------------------- Cartesian Forces: Max 0.044467349 RMS 0.010194224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005823 at pt 19 Maximum DWI gradient std dev = 0.001612798 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25730 NET REACTION COORDINATE UP TO THIS POINT = 3.08785 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078045 -0.600197 -0.731609 2 6 0 -2.026540 0.739823 -0.681036 3 6 0 -0.842517 1.303661 0.065834 4 6 0 -0.940954 -1.296194 -0.036946 5 1 0 -2.800029 -1.177263 -1.290930 6 1 0 -2.702347 1.412318 -1.188131 7 1 0 -0.852954 2.407804 0.114817 8 1 0 -0.983539 -2.393836 -0.112085 9 6 0 2.317735 -0.049880 0.372230 10 6 0 0.421377 -0.736811 -0.876107 11 6 0 0.444368 0.812281 -0.794079 12 1 0 3.361438 -0.046438 0.026478 13 1 0 0.434893 -1.195979 -1.873345 14 1 0 0.500079 1.361939 -1.747773 15 1 0 2.182217 -0.111635 1.461045 16 8 0 1.653124 -1.167634 -0.253880 17 8 0 1.687091 1.146766 -0.121724 18 6 0 -0.712144 0.701970 1.483969 19 1 0 0.253118 1.045377 1.907615 20 1 0 -1.496759 1.086335 2.155610 21 6 0 -0.748994 -0.837365 1.419754 22 1 0 -1.522549 -1.242724 2.091407 23 1 0 0.215243 -1.258693 1.772940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341963 0.000000 3 C 2.405644 1.509185 0.000000 4 C 1.503312 2.395562 2.603748 0.000000 5 H 1.080327 2.155337 3.439135 2.245614 0.000000 6 H 2.156010 1.079865 2.245708 3.429836 2.593461 7 H 3.356390 2.189257 1.105278 3.708150 4.315082 8 H 2.190638 3.351325 3.704460 1.101034 2.483820 9 C 4.565544 4.539353 3.451543 3.512802 5.498055 10 C 2.507320 2.865449 2.578412 1.695006 3.277733 11 C 2.891637 2.474553 1.623877 2.634015 3.838132 12 H 5.519903 5.490819 4.415603 4.480680 6.401407 13 H 2.823717 3.350759 3.411803 2.296815 3.286986 14 H 3.395481 2.812252 2.257240 3.474073 4.188910 15 H 4.816250 4.798659 3.619212 3.660786 5.790657 16 O 3.804187 4.166628 3.526718 2.606306 4.572324 17 O 4.195246 3.777498 2.541399 3.589131 5.186752 18 C 2.910346 2.533045 1.546007 2.521546 3.948524 19 H 3.886868 3.462849 2.158537 3.269569 4.948993 20 H 3.393865 2.906424 2.200551 3.285219 4.324469 21 C 2.539880 2.921125 2.534924 1.539269 3.416151 22 H 2.948023 3.445424 3.324074 2.207033 3.616137 23 H 3.459126 3.878358 3.255568 2.147995 4.299511 6 7 8 9 10 6 H 0.000000 7 H 2.471623 0.000000 8 H 4.312654 4.808771 0.000000 9 C 5.456554 4.019919 4.077634 0.000000 10 C 3.804440 3.534749 2.302878 2.372002 0.000000 11 C 3.227559 2.248295 3.575363 2.369199 1.551433 12 H 6.353954 4.877726 4.940476 1.099487 3.152021 13 H 4.137029 4.312609 2.559072 3.146625 1.097954 14 H 3.251349 2.528592 4.356884 3.129140 2.273928 15 H 5.761904 4.167993 4.207753 1.098953 2.992270 16 O 5.147729 4.381795 2.911300 1.443293 1.445675 17 O 4.524921 2.845699 4.434886 1.440022 2.391441 18 C 3.406703 2.191866 3.493573 3.313822 2.987460 19 H 4.295703 2.508730 4.175727 2.796362 3.309625 20 H 3.569358 2.515075 4.185382 4.361398 4.024228 21 C 3.959512 3.499256 2.196393 3.335006 2.578925 22 H 4.381386 4.204952 2.543809 4.373354 3.583424 23 H 4.941111 4.163366 2.505782 2.800659 2.707822 11 12 13 14 15 11 C 0.000000 12 H 3.149605 0.000000 13 H 2.279916 3.673615 0.000000 14 H 1.102162 3.649502 2.561828 0.000000 15 H 2.993213 1.858170 3.917538 3.911205 0.000000 16 O 2.381800 2.062527 2.026712 3.155942 2.082316 17 O 1.451999 2.061343 3.181923 2.024681 2.081798 18 C 2.557185 4.390725 4.023614 3.514144 3.006627 19 H 2.718467 3.793731 4.399135 3.677372 2.293366 20 H 3.541715 5.423878 5.017242 4.393145 3.930956 21 C 3.007741 4.411625 3.517769 4.053437 3.019998 22 H 4.051893 5.435840 4.421880 5.061087 3.924539 23 H 3.306209 3.797136 3.653434 4.398212 2.298262 16 17 18 19 20 16 O 0.000000 17 O 2.318419 0.000000 18 C 3.479948 2.921032 0.000000 19 H 3.395512 2.486922 1.108664 0.000000 20 H 4.561554 3.914946 1.102024 1.767837 0.000000 21 C 2.946235 3.499635 1.541115 2.187911 2.191177 22 H 3.948532 4.572680 2.192617 2.902099 2.330086 23 H 2.486724 3.397400 2.188093 2.308314 2.928573 21 22 23 21 C 0.000000 22 H 1.101735 0.000000 23 H 1.109959 1.766803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9664021 1.1492447 1.0605472 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8392943984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000373 0.000004 0.000231 Rot= 1.000000 0.000000 -0.000027 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101473437588 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.28D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.18D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.98D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.27D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.95D-07 Max=1.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.21D-08 Max=2.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.64D-09 Max=3.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004523344 0.000978926 -0.000150264 2 6 0.002711730 -0.000059786 -0.000132357 3 6 0.022496891 -0.003724453 -0.011921287 4 6 0.038037820 0.010368654 -0.019932248 5 1 -0.001213404 -0.000810576 0.003317088 6 1 -0.001316845 0.000547731 0.003071202 7 1 0.001012446 -0.000178772 -0.000511848 8 1 0.001806329 0.000577030 -0.000902847 9 6 -0.006067734 -0.000549998 -0.002473546 10 6 -0.027522046 -0.008470313 0.024088706 11 6 -0.017302427 0.001276751 0.017385862 12 1 -0.000557955 -0.000091318 -0.000419405 13 1 -0.000242104 0.001732555 0.000520997 14 1 -0.000259387 -0.002066381 0.000053389 15 1 -0.000201654 0.000053177 -0.000154640 16 8 -0.006695128 0.000694173 -0.001464373 17 8 -0.006073718 -0.001659438 -0.002544749 18 6 0.000180921 0.000457258 -0.002677879 19 1 -0.000785621 0.000148806 0.001319390 20 1 -0.001266594 0.000351968 -0.001992690 21 6 0.001238928 0.000734080 -0.003631677 22 1 -0.001645089 -0.000211187 -0.002656416 23 1 -0.000858702 -0.000098888 0.001809593 ------------------------------------------------------------------- Cartesian Forces: Max 0.038037820 RMS 0.008405741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006350 at pt 19 Maximum DWI gradient std dev = 0.002112878 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25727 NET REACTION COORDINATE UP TO THIS POINT = 3.34512 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075112 -0.599683 -0.731437 2 6 0 -2.024909 0.739842 -0.680793 3 6 0 -0.831071 1.302134 0.059872 4 6 0 -0.920562 -1.290818 -0.047515 5 1 0 -2.807800 -1.182834 -1.268856 6 1 0 -2.711272 1.415861 -1.167712 7 1 0 -0.846111 2.407082 0.111424 8 1 0 -0.971192 -2.390319 -0.118163 9 6 0 2.314235 -0.050252 0.370846 10 6 0 0.407206 -0.741068 -0.863397 11 6 0 0.435752 0.812557 -0.785165 12 1 0 3.357583 -0.047178 0.023614 13 1 0 0.432722 -1.185198 -1.870150 14 1 0 0.498024 1.348514 -1.747858 15 1 0 2.180705 -0.111255 1.460001 16 8 0 1.650150 -1.167459 -0.254421 17 8 0 1.684426 1.146067 -0.122799 18 6 0 -0.712163 0.702284 1.482407 19 1 0 0.247701 1.046636 1.916380 20 1 0 -1.505507 1.088325 2.142540 21 6 0 -0.748316 -0.836917 1.417496 22 1 0 -1.534121 -1.243946 2.073265 23 1 0 0.209268 -1.259594 1.785203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341422 0.000000 3 C 2.406390 1.513276 0.000000 4 C 1.509438 2.396706 2.596717 0.000000 5 H 1.079684 2.157642 3.442098 2.250556 0.000000 6 H 2.158113 1.079438 2.248343 3.433306 2.602453 7 H 3.355814 2.190173 1.106252 3.702062 4.317510 8 H 2.191146 3.350340 3.699397 1.102931 2.480976 9 C 4.558867 4.534133 3.437820 3.489690 5.496054 10 C 2.489840 2.853352 2.561334 1.652530 3.270447 11 C 2.881275 2.463946 1.599567 2.609195 3.838773 12 H 5.512670 5.485144 4.400770 4.455807 6.400948 13 H 2.815800 3.340703 3.392489 2.272561 3.295838 14 H 3.383727 2.806117 2.244222 3.445231 4.191138 15 H 4.811750 4.795264 3.609547 3.644425 5.786202 16 O 3.798354 4.162409 3.514844 2.581973 4.571940 17 O 4.189536 3.773002 2.526946 3.567918 5.188191 18 C 2.907551 2.530642 1.548407 2.521220 3.938885 19 H 3.888028 3.464706 2.162326 3.268855 4.944932 20 H 3.381355 2.891786 2.199564 3.286156 4.300203 21 C 2.536647 2.918677 2.534863 1.543358 3.402590 22 H 2.928156 3.429450 3.321228 2.208249 3.577117 23 H 3.462275 3.882065 3.259068 2.153218 4.293701 6 7 8 9 10 6 H 0.000000 7 H 2.469318 0.000000 8 H 4.314676 4.804519 0.000000 9 C 5.456406 4.011680 4.063136 0.000000 10 C 3.803926 3.525894 2.274947 2.374309 0.000000 11 C 3.227085 2.233731 3.561291 2.368438 1.555855 12 H 6.355371 4.868485 4.924297 1.099615 3.158005 13 H 4.140486 4.297269 2.548088 3.138512 1.100661 14 H 3.262006 2.526696 4.335132 3.121550 2.270874 15 H 5.759201 4.162007 4.197522 1.099004 2.990008 16 O 5.150694 4.375215 2.895753 1.442262 1.448300 17 O 4.526234 2.837012 4.422483 1.439279 2.396050 18 C 3.395403 2.191774 3.491864 3.310734 2.973054 19 H 4.289926 2.510997 4.175850 2.803997 3.308850 20 H 3.538208 2.509851 4.182969 4.361844 4.005097 21 C 3.951139 3.498416 2.195673 3.330696 2.558690 22 H 4.354789 4.201450 2.536418 4.374125 3.556068 23 H 4.940376 4.166518 2.508949 2.809590 2.706129 11 12 13 14 15 11 C 0.000000 12 H 3.151248 0.000000 13 H 2.273374 3.665548 0.000000 14 H 1.103587 3.641860 2.537501 0.000000 15 H 2.989826 1.858051 3.911356 3.905471 0.000000 16 O 2.382628 2.060985 2.023123 3.144498 2.082378 17 O 1.452289 2.060273 3.170930 2.022215 2.081444 18 C 2.543963 4.387778 4.014099 3.509526 3.005168 19 H 2.718180 3.801362 4.399219 3.685164 2.299021 20 H 3.523633 5.424836 5.002731 4.383723 3.936116 21 C 2.995746 4.407380 3.510665 4.043381 3.017873 22 H 4.034876 5.437102 4.407091 5.044942 3.931795 23 H 3.309365 3.805920 3.662932 4.400923 2.304561 16 17 18 19 20 16 O 0.000000 17 O 2.317521 0.000000 18 C 3.477504 2.918436 0.000000 19 H 3.403154 2.496461 1.108264 0.000000 20 H 4.559841 3.912897 1.101906 1.768226 0.000000 21 C 2.942313 3.496136 1.540993 2.188311 2.192164 22 H 3.945066 4.570985 2.193750 2.906246 2.333475 23 H 2.498938 3.406430 2.188536 2.310278 2.929312 21 22 23 21 C 0.000000 22 H 1.101451 0.000000 23 H 1.109429 1.767096 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9739937 1.1553591 1.0645223 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.3234244559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000446 -0.000012 0.000250 Rot= 1.000000 0.000002 -0.000028 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106361153258 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.36D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.83D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.90D-06 Max=5.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.19D-06 Max=1.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.82D-07 Max=1.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=2.98D-08 Max=2.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.70D-09 Max=4.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005148561 0.000665355 0.000621042 2 6 0.002644318 0.000193796 0.000859282 3 6 0.015883106 -0.001388455 -0.008072203 4 6 0.029746421 0.007417190 -0.015145764 5 1 -0.000860791 -0.000675478 0.002969785 6 1 -0.001106868 0.000368570 0.002734714 7 1 0.000908280 -0.000032548 -0.000441985 8 1 0.001651128 0.000403287 -0.000799160 9 6 -0.005642712 -0.000692944 -0.002163979 10 6 -0.019485000 -0.005642372 0.018113318 11 6 -0.011581850 -0.000276793 0.012437974 12 1 -0.000525207 -0.000114960 -0.000383515 13 1 -0.000338976 0.001351911 0.000441100 14 1 -0.000308901 -0.001752232 -0.000014347 15 1 -0.000221388 0.000053433 -0.000140488 16 8 -0.006537656 0.000105649 -0.000969101 17 8 -0.005792903 -0.001466142 -0.002258311 18 6 -0.000253977 0.000603951 -0.002493066 19 1 -0.000767276 0.000191731 0.001132690 20 1 -0.001150843 0.000197163 -0.001717714 21 6 0.000997089 0.000722098 -0.003816944 22 1 -0.001525459 -0.000101910 -0.002502624 23 1 -0.000879096 -0.000130300 0.001609298 ------------------------------------------------------------------- Cartesian Forces: Max 0.029746421 RMS 0.006306067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006761 at pt 19 Maximum DWI gradient std dev = 0.003249367 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25717 NET REACTION COORDINATE UP TO THIS POINT = 3.60229 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.070682 -0.599216 -0.730532 2 6 0 -2.022811 0.740038 -0.679592 3 6 0 -0.820606 1.301890 0.054730 4 6 0 -0.899844 -1.286083 -0.057813 5 1 0 -2.815126 -1.189033 -1.242762 6 1 0 -2.721561 1.418934 -1.143522 7 1 0 -0.837984 2.407480 0.107562 8 1 0 -0.956257 -2.387355 -0.125211 9 6 0 2.309876 -0.050877 0.369248 10 6 0 0.394719 -0.744550 -0.851339 11 6 0 0.428430 0.811917 -0.777046 12 1 0 3.352732 -0.048385 0.020152 13 1 0 0.429557 -1.174145 -1.867063 14 1 0 0.495058 1.333615 -1.748740 15 1 0 2.178434 -0.110784 1.458743 16 8 0 1.646303 -1.167631 -0.254819 17 8 0 1.681045 1.145253 -0.124067 18 6 0 -0.712621 0.702853 1.480481 19 1 0 0.240586 1.048719 1.926459 20 1 0 -1.516263 1.089500 2.127767 21 6 0 -0.747704 -0.836318 1.414360 22 1 0 -1.548641 -1.244473 2.050803 23 1 0 0.201126 -1.261098 1.799779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341077 0.000000 3 C 2.406976 1.516642 0.000000 4 C 1.514991 2.398506 2.591631 0.000000 5 H 1.079102 2.160148 3.444749 2.254290 0.000000 6 H 2.160354 1.079065 2.250142 3.437227 2.611531 7 H 3.355915 2.191755 1.106988 3.697781 4.320575 8 H 2.192213 3.350443 3.696121 1.104774 2.477960 9 C 4.549668 4.527448 3.424736 3.465605 5.491777 10 C 2.472634 2.842173 2.546742 1.612090 3.264028 11 C 2.870369 2.454230 1.578612 2.585191 3.839446 12 H 5.502759 5.477929 4.386477 4.429715 6.398320 13 H 2.805966 3.329910 3.374456 2.247938 3.304231 14 H 3.369808 2.799120 2.232595 3.415817 4.192503 15 H 4.804839 4.790285 3.600158 3.627267 5.778960 16 O 3.790169 4.157166 3.504282 2.556503 4.569555 17 O 4.181678 3.767141 2.512919 3.546375 5.188056 18 C 2.903152 2.526637 1.550249 2.521363 3.926298 19 H 3.888091 3.465509 2.166470 3.269437 4.938509 20 H 3.365860 2.874017 2.196936 3.286354 4.270740 21 C 2.531214 2.914692 2.534924 1.546844 3.385104 22 H 2.902535 3.408545 3.316369 2.206565 3.529111 23 H 3.464343 3.885579 3.264665 2.159493 4.284860 6 7 8 9 10 6 H 0.000000 7 H 2.467853 0.000000 8 H 4.317533 4.801939 0.000000 9 C 5.455655 4.002626 4.046140 0.000000 10 C 3.804896 3.517718 2.247489 2.374624 0.000000 11 C 3.228810 2.220845 3.546490 2.366061 1.558604 12 H 6.356429 4.858087 4.905028 1.099737 3.161326 13 H 4.144529 4.281804 2.535036 3.130242 1.103386 14 H 3.274173 2.525083 4.311355 3.113880 2.265870 15 H 5.755151 4.155252 4.185448 1.099029 2.986599 16 O 5.153479 4.368572 2.877125 1.441155 1.449585 17 O 4.527376 2.827079 4.408479 1.438581 2.398941 18 C 3.381420 2.192345 3.490988 3.307330 2.959487 19 H 4.282074 2.513550 4.177127 2.813535 3.309945 20 H 3.501799 2.505666 4.180674 4.362589 3.986309 21 C 3.940181 3.498299 2.195333 3.325353 2.539083 22 H 4.321248 4.197378 2.528267 4.374980 3.528314 23 H 4.938389 4.171548 2.512684 2.820972 2.707901 11 12 13 14 15 11 C 0.000000 12 H 3.150744 0.000000 13 H 2.265520 3.657030 0.000000 14 H 1.104896 3.633896 2.511404 0.000000 15 H 2.985405 1.858067 3.905162 3.899742 0.000000 16 O 2.382131 2.059179 2.019862 3.132634 2.082398 17 O 1.451392 2.059152 3.159725 2.020299 2.080940 18 C 2.531861 4.384519 4.004216 3.504884 3.003444 19 H 2.720350 3.810918 4.400869 3.694998 2.306178 20 H 3.506682 5.426226 4.986880 4.374049 3.941961 21 C 2.983660 4.402071 3.502543 4.032153 3.015071 22 H 4.016750 5.438531 4.389520 5.025909 3.940415 23 H 3.314979 3.817115 3.674979 4.405782 2.312850 16 17 18 19 20 16 O 0.000000 17 O 2.316837 0.000000 18 C 3.474838 2.915463 0.000000 19 H 3.412656 2.507768 1.107756 0.000000 20 H 4.557760 3.911092 1.101960 1.768815 0.000000 21 C 2.937209 3.491733 1.540990 2.189138 2.192808 22 H 3.940744 4.568558 2.194602 2.911275 2.335466 23 H 2.513692 3.417875 2.189518 2.313624 2.929558 21 22 23 21 C 0.000000 22 H 1.101431 0.000000 23 H 1.108722 1.767759 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9817098 1.1621189 1.0687817 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8443037491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000555 -0.000035 0.000275 Rot= 1.000000 0.000004 -0.000027 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109885163449 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.22D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.97D-06 Max=5.43D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.93D-07 Max=2.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=3.10D-08 Max=2.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005277651 0.000362367 0.001396757 2 6 0.002268744 0.000365144 0.001889844 3 6 0.009552485 0.000708363 -0.004456589 4 6 0.019779466 0.003838579 -0.009429676 5 1 -0.000471965 -0.000467098 0.002418095 6 1 -0.000852655 0.000145104 0.002245448 7 1 0.000735371 0.000100205 -0.000341012 8 1 0.001356752 0.000186397 -0.000621107 9 6 -0.004836803 -0.000799828 -0.001694786 10 6 -0.010330983 -0.002636145 0.010722376 11 6 -0.006257843 -0.001145408 0.007228202 12 1 -0.000454258 -0.000125365 -0.000313086 13 1 -0.000274968 0.000938891 0.000244021 14 1 -0.000284495 -0.001309580 -0.000088172 15 1 -0.000233908 0.000041431 -0.000115721 16 8 -0.005738201 -0.000606508 -0.000346024 17 8 -0.005020490 -0.001160012 -0.001824747 18 6 -0.000837397 0.000767657 -0.002074459 19 1 -0.000714368 0.000208764 0.000888812 20 1 -0.000965968 0.000031969 -0.001324089 21 6 0.000442293 0.000649122 -0.003567573 22 1 -0.001279609 0.000039862 -0.002131835 23 1 -0.000858851 -0.000133910 0.001295320 ------------------------------------------------------------------- Cartesian Forces: Max 0.019779466 RMS 0.004004806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006476 at pt 28 Maximum DWI gradient std dev = 0.005980988 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25681 NET REACTION COORDINATE UP TO THIS POINT = 3.85910 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063666 -0.598847 -0.727931 2 6 0 -2.020070 0.740474 -0.676122 3 6 0 -0.811280 1.303911 0.050691 4 6 0 -0.879477 -1.283195 -0.067022 5 1 0 -2.821390 -1.195538 -1.211044 6 1 0 -2.734468 1.420525 -1.113160 7 1 0 -0.827891 2.409932 0.103034 8 1 0 -0.937603 -2.385974 -0.133293 9 6 0 2.304105 -0.051996 0.367400 10 6 0 0.386351 -0.746513 -0.842046 11 6 0 0.422906 0.810386 -0.770712 12 1 0 3.346308 -0.050328 0.016025 13 1 0 0.426763 -1.162697 -1.865807 14 1 0 0.491146 1.317702 -1.751214 15 1 0 2.174557 -0.110346 1.457195 16 8 0 1.641215 -1.168709 -0.254763 17 8 0 1.676583 1.144288 -0.125626 18 6 0 -0.714285 0.704018 1.478020 19 1 0 0.230231 1.052171 1.938803 20 1 0 -1.530640 1.089028 2.110750 21 6 0 -0.747755 -0.835437 1.409895 22 1 0 -1.567977 -1.243089 2.022481 23 1 0 0.189007 -1.263431 1.817907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341031 0.000000 3 C 2.407324 1.518845 0.000000 4 C 1.519024 2.401498 2.590681 0.000000 5 H 1.078696 2.162498 3.446703 2.255547 0.000000 6 H 2.162461 1.078812 2.250955 3.441729 2.619336 7 H 3.357140 2.194417 1.107383 3.697400 4.324379 8 H 2.194410 3.352772 3.696629 1.106297 2.475346 9 C 4.536102 4.518345 3.412392 3.440897 5.483600 10 C 2.457114 2.833641 2.536837 1.578294 3.259967 11 C 2.858462 2.445806 1.562526 2.564072 3.839672 12 H 5.488366 5.468313 4.372723 4.402740 6.392003 13 H 2.795519 3.320302 3.360041 2.226300 3.313652 14 H 3.353703 2.791992 2.223368 3.388181 4.192976 15 H 4.793322 4.782241 3.590766 3.609147 5.766855 16 O 3.778197 4.150606 3.495981 2.530265 4.563993 17 O 4.170222 3.759169 2.499206 3.525557 5.185043 18 C 2.895601 2.519272 1.551305 2.522590 3.908870 19 H 3.885780 3.463934 2.170964 3.272418 4.928095 20 H 3.345317 2.850909 2.192600 3.285444 4.233153 21 C 2.521487 2.907533 2.535406 1.548911 3.361392 22 H 2.868017 3.379551 3.308739 2.200379 3.468283 23 H 3.463740 3.887909 3.273358 2.166797 4.271023 6 7 8 9 10 6 H 0.000000 7 H 2.468418 0.000000 8 H 4.321840 4.802979 0.000000 9 C 5.454135 3.992541 4.025770 0.000000 10 C 3.809077 3.511510 2.223290 2.371265 0.000000 11 C 3.233968 2.210537 3.531857 2.361761 1.558962 12 H 6.357224 4.846069 4.881540 1.099842 3.159479 13 H 4.151252 4.267807 2.521806 3.121743 1.105861 14 H 3.289721 2.524096 4.286748 3.106673 2.257997 15 H 5.748809 4.147318 4.170573 1.099019 2.981426 16 O 5.156314 4.362473 2.854258 1.439986 1.448390 17 O 4.528675 2.815409 4.392810 1.438038 2.398559 18 C 3.362846 2.194000 3.492027 3.303894 2.949262 19 H 4.270784 2.516582 4.180701 2.826561 3.315533 20 H 3.457266 2.503910 4.178883 4.364227 3.970273 21 C 3.924564 3.499533 2.195823 3.318800 2.522964 22 H 4.276422 4.192442 2.520104 4.376188 3.503071 23 H 4.933708 4.179530 2.517248 2.836405 2.716892 11 12 13 14 15 11 C 0.000000 12 H 3.147390 0.000000 13 H 2.256614 3.647245 0.000000 14 H 1.106078 3.625823 2.483879 0.000000 15 H 2.979866 1.858380 3.899304 3.894494 0.000000 16 O 2.380609 2.057048 2.017521 3.121580 2.082159 17 O 1.448907 2.057949 3.148406 2.019374 2.080242 18 C 2.522164 4.381196 3.995972 3.501088 3.001504 19 H 2.727097 3.823940 4.406736 3.708747 2.315986 20 H 3.492393 5.428685 4.971388 4.365166 3.948938 21 C 2.972244 4.395524 3.495257 4.020385 3.011296 22 H 3.997788 5.440473 4.370840 5.003840 3.950850 23 H 3.325114 3.832356 3.692753 4.414993 2.324248 16 17 18 19 20 16 O 0.000000 17 O 2.316869 0.000000 18 C 3.472466 2.912347 0.000000 19 H 3.425626 2.522357 1.107087 0.000000 20 H 4.555621 3.910333 1.102278 1.769630 0.000000 21 C 2.930757 3.486338 1.541325 2.190722 2.192640 22 H 3.935770 4.565206 2.194642 2.916980 2.334085 23 H 2.532556 3.433266 2.191418 2.319122 2.928652 21 22 23 21 C 0.000000 22 H 1.101910 0.000000 23 H 1.107780 1.768971 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9888686 1.1697106 1.0732931 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3841644080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000729 -0.000056 0.000315 Rot= 1.000000 0.000002 -0.000018 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112008491907 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.86D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.11D-06 Max=5.61D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.03D-07 Max=2.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=3.19D-08 Max=2.47D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.74D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004433998 0.000048898 0.002037981 2 6 0.001488625 0.000376863 0.002796232 3 6 0.004330275 0.001946291 -0.001655550 4 6 0.009703251 0.000466797 -0.003946240 5 1 -0.000081591 -0.000170995 0.001590173 6 1 -0.000518422 -0.000105797 0.001562648 7 1 0.000490503 0.000171158 -0.000212235 8 1 0.000899855 -0.000015184 -0.000361643 9 6 -0.003448058 -0.000778317 -0.000989933 10 6 -0.002110428 -0.000248830 0.003001112 11 6 -0.002130994 -0.000945572 0.002281566 12 1 -0.000320972 -0.000104094 -0.000182979 13 1 -0.000062113 0.000506824 -0.000016038 14 1 -0.000188102 -0.000687098 -0.000119599 15 1 -0.000225100 0.000013772 -0.000073043 16 8 -0.003941763 -0.001320517 0.000366087 17 8 -0.003492690 -0.000726783 -0.001191351 18 6 -0.001456679 0.000881685 -0.001382855 19 1 -0.000605274 0.000173792 0.000576633 20 1 -0.000682457 -0.000091756 -0.000826438 21 6 -0.000475787 0.000498872 -0.002621580 22 1 -0.000841301 0.000188271 -0.001461959 23 1 -0.000764776 -0.000078281 0.000829012 ------------------------------------------------------------------- Cartesian Forces: Max 0.009703251 RMS 0.001956593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004340 at pt 33 Maximum DWI gradient std dev = 0.012907291 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25506 NET REACTION COORDINATE UP TO THIS POINT = 4.11416 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053734 -0.598896 -0.721703 2 6 0 -2.017207 0.740918 -0.667391 3 6 0 -0.803747 1.309072 0.048185 4 6 0 -0.861845 -1.284020 -0.073769 5 1 0 -2.824285 -1.199966 -1.177920 6 1 0 -2.750121 1.418181 -1.076936 7 1 0 -0.816201 2.415235 0.098119 8 1 0 -0.916251 -2.387646 -0.140864 9 6 0 2.297038 -0.053892 0.365935 10 6 0 0.386015 -0.746322 -0.841153 11 6 0 0.420270 0.809235 -0.769458 12 1 0 3.338831 -0.052855 0.013173 13 1 0 0.428620 -1.152865 -1.870124 14 1 0 0.487397 1.307000 -1.755760 15 1 0 2.167675 -0.110383 1.455826 16 8 0 1.635605 -1.171828 -0.253417 17 8 0 1.671556 1.143198 -0.127390 18 6 0 -0.718907 0.706395 1.475187 19 1 0 0.215080 1.057022 1.953282 20 1 0 -1.549571 1.086638 2.092999 21 6 0 -0.750402 -0.833981 1.404359 22 1 0 -1.591799 -1.237957 1.991834 23 1 0 0.171605 -1.265629 1.838262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341412 0.000000 3 C 2.407392 1.518990 0.000000 4 C 1.519807 2.405748 2.596608 0.000000 5 H 1.078502 2.163110 3.446908 2.253305 0.000000 6 H 2.163272 1.078692 2.250817 3.445841 2.621143 7 H 3.359849 2.198126 1.107360 3.703527 4.327858 8 H 2.197924 3.358162 3.703258 1.107002 2.475210 9 C 4.517655 4.506905 3.401985 3.418347 5.470368 10 C 2.447116 2.831528 2.535961 1.560497 3.259636 11 C 2.847071 2.440569 1.554539 2.551376 3.838081 12 H 5.469732 5.457141 4.360851 4.378242 6.381110 13 H 2.790670 3.318893 3.355558 2.215716 3.326073 14 H 3.340519 2.788913 2.218394 3.370895 4.193568 15 H 4.774995 4.769277 3.581293 3.590971 5.748345 16 O 3.762813 4.144032 3.492314 2.506415 4.554790 17 O 4.155224 3.749720 2.487059 3.508900 5.177510 18 C 2.883032 2.505477 1.551372 2.526152 3.886618 19 H 3.878805 3.457015 2.175071 3.278594 4.912857 20 H 3.319300 2.820986 2.187921 3.284489 4.189554 21 C 2.504810 2.894347 2.536676 1.549133 3.332131 22 H 2.825785 3.341915 3.299417 2.191271 3.401147 23 H 3.456890 3.885283 3.284018 2.173527 4.251708 6 7 8 9 10 6 H 0.000000 7 H 2.472837 0.000000 8 H 4.327081 4.809864 0.000000 9 C 5.451852 3.982533 4.003559 0.000000 10 C 3.817855 3.510413 2.209128 2.364008 0.000000 11 C 3.242952 2.204718 3.521572 2.357194 1.557586 12 H 6.358272 4.833526 4.855997 1.099898 3.151174 13 H 4.164591 4.260857 2.514698 3.114272 1.107192 14 H 3.309787 2.522780 4.269488 3.102969 2.250093 15 H 5.739000 4.138313 4.152824 1.098994 2.975710 16 O 5.159546 4.359122 2.828931 1.439053 1.444979 17 O 4.530837 2.803188 4.377646 1.437923 2.394235 18 C 3.338533 2.196798 3.496234 3.302181 2.949012 19 H 4.255006 2.519903 4.187015 2.844002 3.330186 20 H 3.405838 2.506501 4.178743 4.368062 3.964277 21 C 3.902298 3.502570 2.197520 3.312666 2.518224 22 H 4.220679 4.187305 2.515263 4.378197 3.489881 23 H 4.923180 4.189585 2.521764 2.855437 2.737685 11 12 13 14 15 11 C 0.000000 12 H 3.142246 0.000000 13 H 2.249750 3.636779 0.000000 14 H 1.106828 3.620636 2.463224 0.000000 15 H 2.975065 1.859076 3.895257 3.891863 0.000000 16 O 2.380745 2.055274 2.017650 3.117692 2.081172 17 O 1.445510 2.056723 3.139094 2.020062 2.079465 18 C 2.519272 4.379405 3.995594 3.500702 2.999977 19 H 2.741681 3.841051 4.421271 3.727417 2.328718 20 H 3.485812 5.433286 4.963362 4.360131 3.956864 21 C 2.965823 4.389463 3.494856 4.012766 3.006895 22 H 3.982983 5.443407 4.359364 4.984408 3.961360 23 H 3.341721 3.851376 3.718992 4.431156 2.337765 16 17 18 19 20 16 O 0.000000 17 O 2.318732 0.000000 18 C 3.472681 2.910905 0.000000 19 H 3.443136 2.541249 1.106276 0.000000 20 H 4.555402 3.912670 1.102851 1.770422 0.000000 21 C 2.924960 3.481576 1.542324 2.193027 2.191272 22 H 3.932132 4.561852 2.193027 2.921169 2.327179 23 H 2.554842 3.451969 2.194017 2.325903 2.925833 21 22 23 21 C 0.000000 22 H 1.102848 0.000000 23 H 1.106657 1.770295 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929987 1.1770754 1.0771414 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8065797866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000880 -0.000010 0.000347 Rot= 1.000000 -0.000010 0.000020 -0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113057207479 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.03D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.21D-06 Max=5.70D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.23D-06 Max=9.67D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=3.27D-08 Max=2.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002336026 -0.000160141 0.001887274 2 6 0.000403852 0.000131770 0.002820722 3 6 0.001502024 0.001468854 -0.000423499 4 6 0.003567529 -0.000612336 -0.001231016 5 1 0.000116302 0.000032850 0.000674934 6 1 -0.000171243 -0.000231509 0.000834601 7 1 0.000229758 0.000113405 -0.000095352 8 1 0.000423464 -0.000054382 -0.000123372 9 6 -0.001684713 -0.000541818 -0.000154624 10 6 0.000952919 0.000283541 -0.001223763 11 6 -0.000237326 -0.000049958 -0.000605127 12 1 -0.000140322 -0.000050613 -0.000007631 13 1 0.000114301 0.000155889 -0.000138021 14 1 -0.000054680 -0.000102618 -0.000087383 15 1 -0.000173810 -0.000007312 -0.000014946 16 8 -0.001546800 -0.001339078 0.000702766 17 8 -0.001394323 -0.000385473 -0.000568360 18 6 -0.001547938 0.000756660 -0.000571835 19 1 -0.000415490 0.000076837 0.000258606 20 1 -0.000334377 -0.000069537 -0.000383897 21 6 -0.001091055 0.000353823 -0.001185394 22 1 -0.000313661 0.000195270 -0.000685611 23 1 -0.000540437 0.000035875 0.000320927 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567529 RMS 0.000922623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000820 at pt 32 Maximum DWI gradient std dev = 0.024117591 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25145 NET REACTION COORDINATE UP TO THIS POINT = 4.36561 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045567 -0.599875 -0.712938 2 6 0 -2.016946 0.740358 -0.653003 3 6 0 -0.798011 1.314134 0.046381 4 6 0 -0.847993 -1.285805 -0.079425 5 1 0 -2.824074 -1.201990 -1.153585 6 1 0 -2.766277 1.412709 -1.039933 7 1 0 -0.806013 2.420321 0.093085 8 1 0 -0.896696 -2.389808 -0.146344 9 6 0 2.290602 -0.056329 0.367138 10 6 0 0.390968 -0.745252 -0.848909 11 6 0 0.420607 0.809877 -0.774171 12 1 0 3.333592 -0.055543 0.017900 13 1 0 0.436734 -1.147998 -1.879221 14 1 0 0.486650 1.307480 -1.760750 15 1 0 2.156647 -0.110872 1.456605 16 8 0 1.632154 -1.175976 -0.251149 17 8 0 1.669016 1.141623 -0.129584 18 6 0 -0.726348 0.709873 1.473004 19 1 0 0.198178 1.061599 1.966685 20 1 0 -1.568831 1.085978 2.078041 21 6 0 -0.755963 -0.831531 1.399314 22 1 0 -1.612887 -1.232174 1.967384 23 1 0 0.153869 -1.264742 1.854207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341878 0.000000 3 C 2.407570 1.517946 0.000000 4 C 1.518559 2.408481 2.603461 0.000000 5 H 1.078326 2.162119 3.446119 2.250720 0.000000 6 H 2.162601 1.078548 2.250303 3.447370 2.617806 7 H 3.362700 2.201199 1.107201 3.710376 4.329884 8 H 2.201088 3.362975 3.710265 1.107101 2.477949 9 C 4.501596 4.497818 3.394198 3.400266 5.457568 10 C 2.444652 2.836101 2.540923 1.555419 3.261585 11 C 2.841331 2.441553 1.553258 2.546351 3.836603 12 H 5.455801 5.450856 4.352811 4.359893 6.372093 13 H 2.796868 3.330172 3.360749 2.215576 3.341008 14 H 3.338868 2.795841 2.217233 3.366490 4.198451 15 H 4.754434 4.753306 3.570627 3.573195 5.728108 16 O 3.751102 4.141226 3.492116 2.488509 4.546761 17 O 4.143820 3.744503 2.479304 3.497179 5.170006 18 C 2.869516 2.487263 1.550974 2.531317 3.867124 19 H 3.869789 3.445684 2.178011 3.285019 4.898360 20 H 3.295291 2.789061 2.184917 3.286278 4.153775 21 C 2.485629 2.876268 2.536942 1.549678 3.306300 22 H 2.787677 3.304630 3.292106 2.185719 3.347885 23 H 3.445257 3.875431 3.290124 2.177867 4.233072 6 7 8 9 10 6 H 0.000000 7 H 2.478234 0.000000 8 H 4.330469 4.816937 0.000000 9 C 5.450682 3.974660 3.983423 0.000000 10 C 3.829031 3.512971 2.203688 2.358388 0.000000 11 C 3.254268 2.202329 3.516737 2.355797 1.557206 12 H 6.362638 4.824094 4.834367 1.099907 3.144215 13 H 4.185798 4.262312 2.514555 3.110417 1.107177 14 H 3.333494 2.519145 4.264961 3.105177 2.248182 15 H 5.726183 4.128375 4.133510 1.099026 2.972449 16 O 5.164267 4.358497 2.807036 1.438556 1.443392 17 O 4.535862 2.794712 4.365108 1.438121 2.389798 18 C 3.312120 2.199126 3.501332 3.303331 2.959234 19 H 4.236864 2.522876 4.192357 2.861215 3.351037 20 H 3.355948 2.510461 4.180998 4.373474 3.970044 21 C 3.876583 3.504751 2.199339 3.308758 2.525351 22 H 4.167694 4.183870 2.514138 4.379569 3.490563 23 H 4.906326 4.195547 2.524216 2.870063 2.762774 11 12 13 14 15 11 C 0.000000 12 H 3.140352 0.000000 13 H 2.248260 3.631020 0.000000 14 H 1.106937 3.623051 2.458841 0.000000 15 H 2.972873 1.859606 3.893773 3.892555 0.000000 16 O 2.384326 2.054909 2.020006 3.123880 2.079896 17 O 1.443632 2.055668 3.134025 2.021435 2.079068 18 C 2.524936 4.380217 4.005228 3.505091 2.997591 19 H 2.761363 3.857018 4.441871 3.746658 2.338904 20 H 3.488439 5.438842 4.967178 4.360090 3.962047 21 C 2.966913 4.385763 3.503065 4.013161 3.000988 22 H 3.977587 5.445420 4.359404 4.975629 3.965804 23 H 3.359102 3.865854 3.745947 4.449155 2.345341 16 17 18 19 20 16 O 0.000000 17 O 2.321078 0.000000 18 C 3.477307 2.914184 0.000000 19 H 3.461476 2.562052 1.105523 0.000000 20 H 4.559371 3.919229 1.103314 1.770682 0.000000 21 C 2.923315 3.480142 1.543448 2.194593 2.190495 22 H 3.931328 4.561039 2.191326 2.922560 2.321210 23 H 2.574049 3.467231 2.195268 2.329481 2.922958 21 22 23 21 C 0.000000 22 H 1.103421 0.000000 23 H 1.105619 1.770677 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9942408 1.1815642 1.0789870 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9869727398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000795 0.000099 0.000375 Rot= 1.000000 -0.000029 0.000080 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113522690791 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.06D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.27D-06 Max=6.19D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.11D-07 Max=2.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.85D-09 Max=3.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466488 -0.000123677 0.000770502 2 6 -0.000263477 -0.000065080 0.001434472 3 6 0.000422931 0.000338079 -0.000202572 4 6 0.001075410 -0.000056000 -0.000516293 5 1 0.000044649 0.000006420 0.000199402 6 1 -0.000008992 -0.000153255 0.000374922 7 1 0.000063097 0.000015113 -0.000043469 8 1 0.000137730 0.000005887 -0.000033758 9 6 -0.000574581 -0.000249075 0.000361936 10 6 0.000547133 0.000136464 -0.000886058 11 6 0.000130945 0.000091632 -0.000551259 12 1 -0.000030870 -0.000025316 0.000094984 13 1 0.000079652 0.000026058 -0.000063609 14 1 0.000007763 0.000026864 -0.000034936 15 1 -0.000119346 -0.000002581 0.000016882 16 8 -0.000217964 -0.000430938 0.000211143 17 8 0.000000026 -0.000262988 -0.000382569 18 6 -0.000705996 0.000376654 -0.000111786 19 1 -0.000191661 0.000018180 0.000067786 20 1 -0.000085088 -0.000010780 -0.000139928 21 6 -0.000511010 0.000209158 -0.000379272 22 1 -0.000032210 0.000074857 -0.000236500 23 1 -0.000234631 0.000054324 0.000049982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434472 RMS 0.000355718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000122 at pt 21 Maximum DWI gradient std dev = 0.034757143 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25380 NET REACTION COORDINATE UP TO THIS POINT = 4.61941 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044086 -0.601423 -0.705542 2 6 0 -2.020789 0.738785 -0.639259 3 6 0 -0.794603 1.315859 0.044233 4 6 0 -0.839714 -1.285412 -0.084701 5 1 0 -2.827464 -1.204656 -1.135677 6 1 0 -2.782049 1.408482 -1.006642 7 1 0 -0.800783 2.422132 0.087610 8 1 0 -0.884234 -2.389658 -0.151051 9 6 0 2.280676 -0.058760 0.378521 10 6 0 0.395323 -0.743863 -0.856529 11 6 0 0.422481 0.810969 -0.779103 12 1 0 3.331136 -0.060298 0.052101 13 1 0 0.443727 -1.145752 -1.886796 14 1 0 0.487551 1.311238 -1.764363 15 1 0 2.122349 -0.110895 1.465117 16 8 0 1.633186 -1.177130 -0.253316 17 8 0 1.672750 1.139086 -0.136303 18 6 0 -0.730660 0.712816 1.471381 19 1 0 0.187446 1.066116 1.974544 20 1 0 -1.580187 1.086327 2.068559 21 6 0 -0.757851 -0.829101 1.394993 22 1 0 -1.621439 -1.229616 1.953290 23 1 0 0.146026 -1.262495 1.859784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342049 0.000000 3 C 2.408183 1.517797 0.000000 4 C 1.517826 2.408287 2.604855 0.000000 5 H 1.078233 2.161972 3.446406 2.249938 0.000000 6 H 2.162168 1.078416 2.250079 3.446695 2.616717 7 H 3.364042 2.202364 1.107140 3.711750 4.330988 8 H 2.202385 3.364114 3.711742 1.107133 2.479891 9 C 4.491463 4.491610 3.385065 3.384683 5.449676 10 C 2.448225 2.843071 2.543571 1.553805 3.267508 11 C 2.843276 2.448334 1.553734 2.543648 3.840838 12 H 5.455259 5.455238 4.349206 4.349208 6.375635 13 H 2.807288 3.343901 3.364798 2.216816 3.356835 14 H 3.344931 2.808084 2.216971 3.365336 4.208836 15 H 4.723512 4.723977 3.544454 3.543338 5.697464 16 O 3.749437 4.143817 3.492519 2.481006 4.547166 17 O 4.143462 3.749058 2.480257 3.491894 5.171441 18 C 2.862046 2.473845 1.550646 2.534994 3.856169 19 H 3.865654 3.437355 2.180113 3.290171 4.890763 20 H 3.280144 2.765356 2.183513 3.287852 4.131759 21 C 2.473557 2.862073 2.535106 1.550617 3.290688 22 H 2.764533 3.279541 3.287491 2.183486 3.316148 23 H 3.437223 3.865931 3.290732 2.180190 4.221111 6 7 8 9 10 6 H 0.000000 7 H 2.479977 0.000000 8 H 4.331236 4.818427 0.000000 9 C 5.450015 3.966717 3.966129 0.000000 10 C 3.840679 3.513630 2.200819 2.355689 0.000000 11 C 3.267691 2.200776 3.513682 2.355719 1.556996 12 H 6.375679 4.820423 4.820428 1.100009 3.148312 13 H 4.207661 4.263435 2.514675 3.112490 1.106936 14 H 3.357661 2.514697 4.263942 3.111936 2.248579 15 H 5.698353 4.105905 4.104181 1.099307 2.961978 16 O 5.171769 4.358340 2.796083 1.438476 1.443569 17 O 4.547010 2.795481 4.357799 1.438559 2.386638 18 C 3.291314 2.200341 3.504456 3.295120 2.967982 19 H 4.221680 2.525053 4.196310 2.862559 3.366632 20 H 3.317396 2.513166 4.182522 4.367347 3.975975 21 C 3.856424 3.504513 2.200354 3.295343 2.531092 22 H 4.131316 4.182044 2.513448 4.367757 3.492616 23 H 4.891231 4.196847 2.524953 2.863537 2.776595 11 12 13 14 15 11 C 0.000000 12 H 3.148060 0.000000 13 H 2.248598 3.643441 0.000000 14 H 1.106906 3.642338 2.460429 0.000000 15 H 2.962416 1.860199 3.888962 3.889032 0.000000 16 O 2.386377 2.055146 2.020904 3.128533 2.080661 17 O 1.443615 2.055301 3.129729 2.021116 2.080658 18 C 2.530622 4.371527 4.013827 3.508873 2.969546 19 H 2.775412 3.853230 4.457351 3.758932 2.321362 20 H 3.492232 5.431570 4.972247 4.360897 3.937799 21 C 2.968115 4.371983 3.509159 4.014176 2.969225 22 H 3.975873 5.432294 4.360986 4.972396 3.937741 23 H 3.367403 3.854597 3.760201 4.458159 2.321163 16 17 18 19 20 16 O 0.000000 17 O 2.319507 0.000000 18 C 3.483424 2.922796 0.000000 19 H 3.476445 2.582078 1.104949 0.000000 20 H 4.565097 3.930115 1.103553 1.770247 0.000000 21 C 2.924911 3.482306 1.544048 2.195749 2.190615 22 H 3.932486 4.563861 2.190608 2.922824 2.319176 23 H 2.585366 3.476038 2.195743 2.331805 2.922390 21 22 23 21 C 0.000000 22 H 1.103581 0.000000 23 H 1.104923 1.770242 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9960004 1.1829320 1.0795887 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0537001019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000774 0.000074 0.000726 Rot= 1.000000 -0.000031 0.000156 -0.000040 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113648594521 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.23D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.36D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.11D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.29D-08 Max=2.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.85D-09 Max=3.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025016 0.000010101 0.000069037 2 6 -0.000061965 0.000026341 0.000077841 3 6 -0.000007752 0.000001208 -0.000033011 4 6 0.000015475 0.000020784 -0.000034282 5 1 0.000023570 0.000007861 0.000031654 6 1 0.000085931 -0.000075765 0.000070294 7 1 -0.000002408 -0.000007886 -0.000002925 8 1 0.000002314 0.000008364 -0.000000866 9 6 -0.000275271 0.000007561 0.000305292 10 6 0.000025952 0.000015703 -0.000078105 11 6 0.000018721 0.000015078 -0.000061263 12 1 -0.000153372 -0.000002158 0.000116292 13 1 0.000002131 0.000001431 -0.000003380 14 1 -0.000001391 0.000000084 -0.000002838 15 1 -0.000065649 0.000013116 -0.000132825 16 8 0.000129446 0.000095834 -0.000114975 17 8 0.000178888 -0.000148530 -0.000160247 18 6 0.000034711 0.000019825 0.000009860 19 1 -0.000025518 -0.000004542 -0.000008721 20 1 0.000022115 -0.000007883 -0.000013599 21 6 0.000068284 -0.000011399 -0.000004620 22 1 0.000031448 0.000007820 -0.000016786 23 1 -0.000020644 0.000007055 -0.000011825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305292 RMS 0.000076835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 16 Maximum DWI gradient std dev = 0.135376237 at pt 53 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 -2.044020 -0.601382 -0.705874 2 6 0 -2.020590 0.738806 -0.639714 3 6 0 -0.794744 1.315836 0.044273 4 6 0 -0.839951 -1.285408 -0.084558 5 1 0 -2.827164 -1.204631 -1.136265 6 1 0 -2.781381 1.408465 -1.007442 7 1 0 -0.800995 2.422093 0.087717 8 1 0 -0.884565 -2.389640 -0.150879 9 6 0 2.281617 -0.058648 0.377245 10 6 0 0.395256 -0.743904 -0.856229 11 6 0 0.422447 0.810920 -0.778864 12 1 0 3.331068 -0.059953 0.048403 13 1 0 0.443698 -1.145803 -1.886491 14 1 0 0.487694 1.311093 -1.764156 15 1 0 2.125952 -0.110910 1.463946 16 8 0 1.632993 -1.177230 -0.252834 17 8 0 1.672413 1.139187 -0.135588 18 6 0 -0.730755 0.712777 1.471436 19 1 0 0.187482 1.065933 1.974374 20 1 0 -1.580054 1.086431 2.068740 21 6 0 -0.758096 -0.829129 1.395125 22 1 0 -1.621618 -1.229576 1.953443 23 1 0 0.145752 -1.262556 1.859841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342025 0.000000 3 C 2.408139 1.517728 0.000000 4 C 1.517797 2.408226 2.604825 0.000000 5 H 1.078174 2.161960 3.446324 2.249806 0.000000 6 H 2.161973 1.078178 2.249758 3.446421 2.616669 7 H 3.363970 2.202277 1.107127 3.711706 4.330891 8 H 2.202322 3.364029 3.711699 1.107121 2.479702 9 C 4.492087 4.492119 3.385865 3.385616 5.450104 10 C 2.448058 2.842820 2.543528 1.553847 3.267213 11 C 2.843129 2.448060 1.553721 2.543679 3.840593 12 H 5.454690 5.454517 4.349153 4.349347 6.374758 13 H 2.806954 3.343489 3.364707 2.216801 3.356313 14 H 3.344712 2.807734 2.216999 3.365339 4.208491 15 H 4.726240 4.726649 3.547047 3.545968 5.700059 16 O 3.749302 4.143614 3.492500 2.481022 4.546889 17 O 4.143269 3.748696 2.480004 3.491882 5.171173 18 C 2.862229 2.474128 1.550668 2.534913 3.856357 19 H 3.865652 3.437448 2.180025 3.289928 4.890769 20 H 3.280619 2.765979 2.183531 3.287867 4.132349 21 C 2.473796 2.862321 2.535157 1.550598 3.290893 22 H 2.764963 3.279965 3.287518 2.183476 3.316664 23 H 3.437317 3.866040 3.290734 2.180097 4.221165 6 7 8 9 10 6 H 0.000000 7 H 2.479666 0.000000 8 H 4.330960 4.818370 0.000000 9 C 5.450113 3.967417 3.967008 0.000000 10 C 3.840128 3.513629 2.200888 2.355715 0.000000 11 C 3.267082 2.200830 3.513721 2.355684 1.556985 12 H 6.374408 4.820377 4.820655 1.099766 3.147242 13 H 4.206916 4.263407 2.514710 3.111969 1.106937 14 H 3.356926 2.514850 4.263940 3.111261 2.248530 15 H 5.700717 4.108178 4.106517 1.099037 2.962971 16 O 5.171261 4.358370 2.796146 1.438380 1.443554 17 O 4.546309 2.795257 4.357866 1.438379 2.386731 18 C 3.291487 2.200313 3.504362 3.296473 2.967801 19 H 4.221694 2.525021 4.196066 2.863723 3.366154 20 H 3.318101 2.513042 4.182522 4.368623 3.975855 21 C 3.856532 3.504512 2.200299 3.296905 2.531023 22 H 4.131725 4.181990 2.513397 4.369293 3.492551 23 H 4.891193 4.196831 2.524850 2.865207 2.776381 11 12 13 14 15 11 C 0.000000 12 H 3.146881 0.000000 13 H 2.248567 3.641399 0.000000 14 H 1.106901 3.640042 2.460333 0.000000 15 H 2.963426 1.859748 3.889268 3.889295 0.000000 16 O 2.386392 2.054875 2.020952 3.128506 2.080235 17 O 1.443599 2.054975 3.129949 2.021223 2.080132 18 C 2.530486 4.372703 4.013643 3.508797 2.973094 19 H 2.774988 3.854752 4.456871 3.758568 2.324470 20 H 3.492101 5.432778 4.972152 4.360865 3.941304 21 C 2.968109 4.373392 3.509073 4.014174 2.972929 22 H 3.975843 5.433810 4.360922 4.972397 3.941485 23 H 3.367288 3.856657 3.759975 4.458021 2.324697 16 17 18 19 20 16 O 0.000000 17 O 2.319716 0.000000 18 C 3.483178 2.922254 0.000000 19 H 3.475879 2.581148 1.104909 0.000000 20 H 4.564815 3.929426 1.103494 1.770171 0.000000 21 C 2.924765 3.482058 1.544035 2.195657 2.190603 22 H 3.932288 4.563522 2.190594 2.922780 2.319248 23 H 2.585065 3.475745 2.195692 2.331678 2.922291 21 22 23 21 C 0.000000 22 H 1.103516 0.000000 23 H 1.104881 1.770154 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9960572 1.1828733 1.0794990 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0530139359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= 0.000042 0.000000 -0.000061 Rot= 1.000000 0.000002 -0.000014 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645304894 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000015695 -0.000013604 0.000093377 2 6 -0.000043512 -0.000014453 0.000133287 3 6 0.000036189 0.000004915 -0.000020265 4 6 0.000063046 0.000008234 -0.000044361 5 1 -0.000005358 -0.000001990 0.000017085 6 1 -0.000010692 -0.000002823 0.000025518 7 1 0.000003114 0.000000429 -0.000003594 8 1 0.000007284 0.000000627 -0.000003821 9 6 -0.000284090 -0.000024420 0.000328661 10 6 0.000025563 0.000013269 -0.000087552 11 6 0.000016841 0.000017310 -0.000067423 12 1 -0.000009125 -0.000006866 0.000085062 13 1 0.000001949 0.000001187 -0.000007103 14 1 -0.000001358 0.000003700 -0.000004561 15 1 -0.000083268 0.000001387 0.000016672 16 8 0.000078438 0.000041354 -0.000163976 17 8 0.000130821 -0.000059418 -0.000234657 18 6 0.000023473 0.000016068 -0.000016738 19 1 -0.000002353 0.000004293 0.000003275 20 1 -0.000001718 -0.000001639 -0.000004633 21 6 0.000061986 0.000011580 -0.000037956 22 1 0.000004647 -0.000000233 -0.000004898 23 1 0.000003817 0.000001093 -0.000001399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328661 RMS 0.000073492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000031 Magnitude of corrector gradient = 0.0006111554 Magnitude of analytic gradient = 0.0006104670 Magnitude of difference = 0.0000045795 Angle between gradients (degrees)= 0.4247 Pt 70 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 35 Maximum DWI gradient std dev = 0.178301872 at pt 44 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22607 NET REACTION COORDINATE UP TO THIS POINT = 4.84549 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044187 -0.601497 -0.702231 2 6 0 -2.020907 0.738687 -0.635589 3 6 0 -0.792717 1.315778 0.044203 4 6 0 -0.837874 -1.285354 -0.085182 5 1 0 -2.828818 -1.204801 -1.129827 6 1 0 -2.783427 1.408242 -0.999901 7 1 0 -0.798873 2.422043 0.087700 8 1 0 -0.882400 -2.389598 -0.151618 9 6 0 2.264872 -0.059163 0.395379 10 6 0 0.395339 -0.743889 -0.859898 11 6 0 0.422406 0.811454 -0.782426 12 1 0 3.325847 -0.063096 0.104794 13 1 0 0.442371 -1.146292 -1.889897 14 1 0 0.485316 1.312306 -1.767427 15 1 0 2.069101 -0.109714 1.476346 16 8 0 1.636248 -1.174843 -0.260759 17 8 0 1.676388 1.137429 -0.145359 18 6 0 -0.727194 0.712634 1.471294 19 1 0 0.190002 1.067033 1.974962 20 1 0 -1.577031 1.085337 2.068638 21 6 0 -0.753919 -0.829378 1.394586 22 1 0 -1.617131 -1.229904 1.953509 23 1 0 0.149627 -1.263487 1.858997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.408170 1.517762 0.000000 4 C 1.517761 2.408164 2.604739 0.000000 5 H 1.078175 2.161975 3.446356 2.249806 0.000000 6 H 2.161975 1.078177 2.249806 3.446353 2.616665 7 H 3.364015 2.202318 1.107137 3.711631 4.330941 8 H 2.202323 3.364014 3.711631 1.107137 2.479754 9 C 4.479605 4.479660 3.370851 3.370685 5.439156 10 C 2.448759 2.843693 2.543837 1.553765 3.268102 11 C 2.843755 2.448802 1.553764 2.543828 3.841409 12 H 5.456961 5.456995 4.343677 4.343568 6.380257 13 H 2.808972 3.345769 3.365706 2.217062 3.358841 14 H 3.345993 2.809136 2.217066 3.365801 4.210207 15 H 4.680511 4.680621 3.503294 3.503000 5.655172 16 O 3.750896 4.144499 3.492287 2.482805 4.548955 17 O 4.144472 3.750907 2.482785 3.492136 5.172243 18 C 2.861052 2.472514 1.550698 2.535118 3.854765 19 H 3.865611 3.436699 2.180697 3.291571 4.890216 20 H 3.277401 2.762252 2.183252 3.287167 4.128181 21 C 2.472522 2.861066 2.535101 1.550702 3.289196 22 H 2.762286 3.277470 3.287188 2.183249 3.312971 23 H 3.436705 3.865602 3.291519 2.180704 4.219911 6 7 8 9 10 6 H 0.000000 7 H 2.479743 0.000000 8 H 4.330944 4.818314 0.000000 9 C 5.439247 3.954439 3.954170 0.000000 10 C 3.841331 3.513860 2.200599 2.353662 0.000000 11 C 3.268151 2.200600 3.513854 2.353695 1.557506 12 H 6.380314 4.815550 4.815361 1.100055 3.159428 13 H 4.209930 4.264340 2.514447 3.118629 1.106814 14 H 3.359014 2.514390 4.264455 3.118569 2.249364 15 H 5.655353 4.069817 4.069337 1.099715 2.943076 16 O 5.172252 4.357618 2.798416 1.438898 1.443796 17 O 4.549014 2.798476 4.357449 1.438938 2.385584 18 C 3.289190 2.200352 3.504537 3.271960 2.969175 19 H 4.219895 2.525012 4.197700 2.840508 3.370168 20 H 3.312943 2.513251 4.181773 4.343949 3.976510 21 C 3.854792 3.504528 2.200351 3.271811 2.531956 22 H 4.128279 4.181807 2.513221 4.343772 3.493066 23 H 4.890219 4.197652 2.525031 2.840218 2.778984 11 12 13 14 15 11 C 0.000000 12 H 3.159425 0.000000 13 H 2.249369 3.669678 0.000000 14 H 1.106814 3.669544 2.462020 0.000000 15 H 2.943163 1.860843 3.879734 3.879765 0.000000 16 O 2.385566 2.055323 2.019962 3.127396 2.083122 17 O 1.443809 2.055371 3.127553 2.019985 2.083151 18 C 2.531916 4.346978 4.015108 3.509857 2.914712 19 H 2.778942 3.822073 4.460900 3.762026 2.272524 20 H 3.493039 5.404978 4.972741 4.361213 3.882426 21 C 2.969082 4.346865 3.509896 4.015076 2.914454 22 H 3.976455 5.404833 4.361228 4.972773 3.882115 23 H 3.370001 3.821850 3.762133 4.460756 2.272002 16 17 18 19 20 16 O 0.000000 17 O 2.315498 0.000000 18 C 3.485461 2.927665 0.000000 19 H 3.480817 2.590378 1.104774 0.000000 20 H 4.567238 3.935636 1.103608 1.769608 0.000000 21 C 2.927868 3.485133 1.544150 2.196405 2.190432 22 H 3.935796 4.566922 2.190428 2.922688 2.318448 23 H 2.590611 3.480351 2.196402 2.333752 2.922716 21 22 23 21 C 0.000000 22 H 1.103608 0.000000 23 H 1.104773 1.769603 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9946750 1.1848082 1.0821644 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1690955792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000570 -0.000032 0.000878 Rot= 1.000000 -0.000007 0.000220 0.000004 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670921316 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.11D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.14D-06 Max=5.96D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=9.58D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=2.09D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.47D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.81D-09 Max=3.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001130 -0.000000946 0.000004835 2 6 0.000001093 0.000001427 0.000005139 3 6 0.000004467 -0.000000252 -0.000002107 4 6 0.000003170 0.000000214 -0.000002153 5 1 0.000002055 0.000000932 0.000001566 6 1 0.000002600 -0.000001703 0.000002183 7 1 -0.000000141 -0.000000559 -0.000000011 8 1 -0.000000288 0.000000553 -0.000000039 9 6 0.000015709 0.000014551 -0.000040720 10 6 0.000026644 -0.000004994 -0.000007934 11 6 0.000030171 0.000008128 -0.000008296 12 1 -0.000356148 0.000004101 0.000076446 13 1 -0.000002951 0.000003341 0.000000049 14 1 -0.000003375 -0.000003853 0.000000318 15 1 0.000041613 0.000019102 -0.000351534 16 8 0.000122909 0.000180715 0.000167591 17 8 0.000121113 -0.000218665 0.000151893 18 6 -0.000010237 0.000002930 0.000000322 19 1 0.000005613 -0.000000303 0.000001726 20 1 0.000000318 -0.000000263 0.000000019 21 6 -0.000011166 -0.000004057 -0.000000898 22 1 0.000000183 0.000000085 -0.000000102 23 1 0.000005517 -0.000000485 0.000001707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356148 RMS 0.000078411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000629 at pt 47 Maximum DWI gradient std dev = 0.593014567 at pt 729 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 -2.044171 -0.601483 -0.702410 2 6 0 -2.020888 0.738696 -0.635764 3 6 0 -0.792767 1.315786 0.044127 4 6 0 -0.837933 -1.285354 -0.085260 5 1 0 -2.828802 -1.204798 -1.130059 6 1 0 -2.783407 1.408274 -1.000117 7 1 0 -0.798916 2.422054 0.087619 8 1 0 -0.882458 -2.389600 -0.151708 9 6 0 2.265590 -0.059099 0.394261 10 6 0 0.395410 -0.743895 -0.859778 11 6 0 0.422478 0.811441 -0.782312 12 1 0 3.325361 -0.062903 0.101672 13 1 0 0.442676 -1.146291 -1.889756 14 1 0 0.485615 1.312270 -1.767295 15 1 0 2.072180 -0.109663 1.475020 16 8 0 1.636008 -1.174919 -0.260023 17 8 0 1.676151 1.137427 -0.144636 18 6 0 -0.727368 0.712638 1.471230 19 1 0 0.189881 1.066955 1.974895 20 1 0 -1.577197 1.085379 2.068546 21 6 0 -0.754102 -0.829378 1.394520 22 1 0 -1.617314 -1.229931 1.953408 23 1 0 0.149494 -1.263421 1.858938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408164 1.517750 0.000000 4 C 1.517750 2.408156 2.604748 0.000000 5 H 1.078201 2.161995 3.446375 2.249812 0.000000 6 H 2.161995 1.078204 2.249811 3.446370 2.616694 7 H 3.364013 2.202315 1.107139 3.711642 4.330962 8 H 2.202320 3.364011 3.711642 1.107139 2.479754 9 C 4.480057 4.480103 3.371417 3.371275 5.439578 10 C 2.448797 2.843722 2.543835 1.553766 3.268184 11 C 2.843782 2.448837 1.553765 2.543829 3.841480 12 H 5.456051 5.456074 4.343164 4.343080 6.379248 13 H 2.809095 3.345866 3.365717 2.217093 3.359038 14 H 3.346080 2.809254 2.217098 3.365809 4.210352 15 H 4.682674 4.682769 3.505322 3.505065 5.657330 16 O 3.750767 4.144393 3.492144 2.482564 4.548888 17 O 4.144360 3.750772 2.482539 3.491993 5.172203 18 C 2.861047 2.472508 1.550705 2.535125 3.854774 19 H 3.865570 3.436683 2.180683 3.291504 4.890199 20 H 3.277463 2.762308 2.183275 3.287213 4.128256 21 C 2.472514 2.861058 2.535110 1.550707 3.289197 22 H 2.762339 3.277526 3.287234 2.183271 3.313020 23 H 3.436688 3.865561 3.291459 2.180687 4.219927 6 7 8 9 10 6 H 0.000000 7 H 2.479743 0.000000 8 H 4.330964 4.818327 0.000000 9 C 5.439655 3.954915 3.954684 0.000000 10 C 3.841407 3.513860 2.200603 2.353536 0.000000 11 C 3.268233 2.200603 3.513856 2.353556 1.557500 12 H 6.379290 4.815067 4.814920 1.099426 3.157965 13 H 4.210092 4.264346 2.514480 3.117969 1.106802 14 H 3.359209 2.514428 4.264456 3.117898 2.249342 15 H 5.657488 4.071568 4.071148 1.099092 2.943652 16 O 5.172219 4.357513 2.798188 1.438580 1.443804 17 O 4.548941 2.798243 4.357345 1.438584 2.385603 18 C 3.289188 2.200364 3.504549 3.273108 2.969127 19 H 4.219910 2.525040 4.197633 2.841649 3.369984 20 H 3.312990 2.513264 4.181826 4.345120 3.976494 21 C 3.854796 3.504541 2.200361 3.272978 2.531905 22 H 4.128342 4.181858 2.513236 4.344966 3.493036 23 H 4.890200 4.197592 2.525054 2.841395 2.778811 11 12 13 14 15 11 C 0.000000 12 H 3.157948 0.000000 13 H 2.249346 3.667340 0.000000 14 H 1.106801 3.667192 2.461983 0.000000 15 H 2.943722 1.859767 3.879639 3.879651 0.000000 16 O 2.385596 2.054583 2.020121 3.127520 2.082160 17 O 1.443812 2.054593 3.127662 2.020141 2.082153 18 C 2.531868 4.347616 4.015077 3.509833 2.917819 19 H 2.778773 3.823190 4.460705 3.761865 2.275380 20 H 3.493012 5.405758 4.972765 4.361233 3.885660 21 C 2.969044 4.347523 3.509869 4.015050 2.917592 22 H 3.976445 5.405637 4.361246 4.972798 3.885386 23 H 3.369832 3.823003 3.761965 4.460574 2.274922 16 17 18 19 20 16 O 0.000000 17 O 2.315571 0.000000 18 C 3.485062 2.927178 0.000000 19 H 3.480250 2.589668 1.104792 0.000000 20 H 4.566822 3.935119 1.103599 1.769653 0.000000 21 C 2.927377 3.484746 1.544154 2.196365 2.190454 22 H 3.935277 4.566518 2.190451 2.922687 2.318518 23 H 2.589894 3.479807 2.196363 2.333608 2.922714 21 22 23 21 C 0.000000 22 H 1.103600 0.000000 23 H 1.104791 1.769649 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948859 1.1847978 1.0820810 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1731260384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= 0.000029 0.000003 -0.000060 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671592818 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000010935 -0.000009087 -0.000004468 2 6 -0.000010965 0.000011135 -0.000003187 3 6 0.000000831 0.000001431 -0.000000030 4 6 0.000000263 -0.000001646 -0.000000954 5 1 0.000011189 0.000008915 0.000006363 6 1 0.000011557 -0.000010378 0.000005847 7 1 0.000000115 -0.000001538 -0.000000027 8 1 0.000000073 0.000001466 -0.000000014 9 6 -0.000009082 0.000000454 0.000009265 10 6 0.000000389 -0.000000500 -0.000002090 11 6 0.000000199 0.000000436 -0.000002504 12 1 -0.000002805 -0.000000051 0.000002337 13 1 -0.000000031 0.000000064 0.000000147 14 1 -0.000000186 -0.000000145 0.000000074 15 1 -0.000001606 0.000000285 -0.000001628 16 8 0.000002377 0.000003246 -0.000002422 17 8 0.000003030 -0.000002382 -0.000006275 18 6 0.000002733 -0.000000289 0.000000567 19 1 -0.000000191 -0.000000246 -0.000000250 20 1 0.000000714 -0.000000254 -0.000000266 21 6 0.000002004 -0.000001164 0.000000100 22 1 0.000000603 0.000000179 -0.000000321 23 1 -0.000000277 0.000000071 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011557 RMS 0.000004337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000031 Magnitude of corrector gradient = 0.0000360217 Magnitude of analytic gradient = 0.0000360219 Magnitude of difference = 0.0000041326 Angle between gradients (degrees)= 6.5769 Pt 71 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000320 at pt 73 Maximum DWI gradient std dev = 0.901756407 at pt 286 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 -2.044198 -0.601484 -0.702368 2 6 0 -2.020913 0.738701 -0.635715 3 6 0 -0.792774 1.315784 0.044152 4 6 0 -0.837945 -1.285357 -0.085247 5 1 0 -2.828794 -1.204760 -1.129979 6 1 0 -2.783398 1.408241 -1.000027 7 1 0 -0.798921 2.422046 0.087648 8 1 0 -0.882473 -2.389597 -0.151700 9 6 0 2.265696 -0.059084 0.394087 10 6 0 0.395388 -0.743894 -0.859777 11 6 0 0.422453 0.811440 -0.782314 12 1 0 3.325387 -0.062879 0.101231 13 1 0 0.442648 -1.146289 -1.889755 14 1 0 0.485567 1.312265 -1.767300 15 1 0 2.072566 -0.109644 1.474886 16 8 0 1.635975 -1.174928 -0.260007 17 8 0 1.676123 1.137443 -0.144644 18 6 0 -0.727330 0.712628 1.471249 19 1 0 0.189942 1.066934 1.974878 20 1 0 -1.577132 1.085369 2.068598 21 6 0 -0.754071 -0.829388 1.394533 22 1 0 -1.617262 -1.229943 1.953447 23 1 0 0.149543 -1.263429 1.858915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408168 1.517752 0.000000 4 C 1.517751 2.408161 2.604750 0.000000 5 H 1.078139 2.161946 3.446318 2.249765 0.000000 6 H 2.161946 1.078142 2.249765 3.446314 2.616625 7 H 3.364012 2.202310 1.107133 3.711637 4.330903 8 H 2.202315 3.364010 3.711637 1.107133 2.479724 9 C 4.480134 4.480176 3.371492 3.371364 5.439594 10 C 2.448804 2.843731 2.543834 1.553767 3.268143 11 C 2.843785 2.448841 1.553765 2.543829 3.841424 12 H 5.456034 5.456056 4.343180 4.343105 6.379162 13 H 2.809111 3.345883 3.365719 2.217094 3.359019 14 H 3.346076 2.809253 2.217098 3.365802 4.210295 15 H 4.682958 4.683044 3.505570 3.505338 5.657555 16 O 3.750759 4.144389 3.492131 2.482542 4.548835 17 O 4.144360 3.750763 2.482519 3.491995 5.172145 18 C 2.861057 2.472516 1.550706 2.535125 3.854726 19 H 3.865572 3.436686 2.180679 3.291495 4.890143 20 H 3.277481 2.762324 2.183275 3.287216 4.128226 21 C 2.472522 2.861067 2.535112 1.550707 3.289156 22 H 2.762352 3.277538 3.287235 2.183272 3.312998 23 H 3.436691 3.865564 3.291453 2.180683 4.219884 6 7 8 9 10 6 H 0.000000 7 H 2.479715 0.000000 8 H 4.330906 4.818316 0.000000 9 C 5.439664 3.954971 3.954762 0.000000 10 C 3.841359 3.513853 2.200600 2.353548 0.000000 11 C 3.268187 2.200600 3.513850 2.353567 1.557497 12 H 6.379201 4.815075 4.814943 1.099419 3.157880 13 H 4.210060 4.264344 2.514477 3.117924 1.106801 14 H 3.359174 2.514430 4.264443 3.117860 2.249337 15 H 5.657699 4.071771 4.071391 1.099082 2.943781 16 O 5.172160 4.357500 2.798165 1.438574 1.443803 17 O 4.548883 2.798215 4.357347 1.438578 2.385608 18 C 3.289149 2.200361 3.504544 3.273229 2.969113 19 H 4.219869 2.525037 4.197619 2.841756 3.369952 20 H 3.312972 2.513260 4.181825 4.345238 3.976483 21 C 3.854747 3.504537 2.200358 3.273111 2.531893 22 H 4.128304 4.181854 2.513235 4.345098 3.493026 23 H 4.890144 4.197582 2.525051 2.841526 2.778784 11 12 13 14 15 11 C 0.000000 12 H 3.157864 0.000000 13 H 2.249341 3.667149 0.000000 14 H 1.106800 3.667015 2.461975 0.000000 15 H 2.943845 1.859751 3.879700 3.879711 0.000000 16 O 2.385602 2.054570 2.020130 3.127538 2.082138 17 O 1.443811 2.054580 3.127667 2.020148 2.082132 18 C 2.531860 4.347744 4.015067 3.509827 2.918144 19 H 2.778749 3.823356 4.460672 3.761845 2.275654 20 H 3.493004 5.405895 4.972762 4.361229 3.885981 21 C 2.969039 4.347659 3.509859 4.015043 2.917939 22 H 3.976439 5.405785 4.361241 4.972792 3.885733 23 H 3.369815 3.823187 3.761935 4.460554 2.275240 16 17 18 19 20 16 O 0.000000 17 O 2.315595 0.000000 18 C 3.485014 2.927143 0.000000 19 H 3.480182 2.589610 1.104790 0.000000 20 H 4.566771 3.935076 1.103596 1.769653 0.000000 21 C 2.927323 3.484729 1.544154 2.196359 2.190454 22 H 3.935219 4.566496 2.190450 2.922685 2.318521 23 H 2.589815 3.479782 2.196358 2.333596 2.922709 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104789 1.769649 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949000 1.1847908 1.0820678 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1730044479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= 0.000008 0.000000 -0.000010 Rot= 1.000000 -0.000001 -0.000018 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671584313 A.U. after 7 cycles NFock= 6 Conv=0.47D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000011524 0.000010125 0.000008038 2 6 0.000010621 -0.000009912 0.000007190 3 6 0.000001890 -0.000001807 0.000000405 4 6 0.000001485 0.000001516 -0.000000074 5 1 -0.000011986 -0.000009365 -0.000006243 6 1 -0.000010776 0.000009680 -0.000004757 7 1 0.000000160 0.000001445 0.000000136 8 1 0.000000021 -0.000001525 -0.000000131 9 6 -0.000010017 0.000000460 0.000010587 10 6 -0.000000321 -0.000000007 -0.000001560 11 6 -0.000000469 0.000000002 -0.000001971 12 1 0.000002528 -0.000000114 0.000002207 13 1 -0.000000008 -0.000000192 -0.000000376 14 1 -0.000000142 0.000000159 -0.000000392 15 1 -0.000003177 0.000000071 0.000003283 16 8 0.000001209 0.000000739 -0.000006396 17 8 0.000001958 0.000000270 -0.000009569 18 6 0.000002674 -0.000001031 -0.000000573 19 1 0.000000690 0.000000147 0.000000249 20 1 -0.000000200 0.000000134 0.000000386 21 6 0.000002068 -0.000000205 -0.000000901 22 1 -0.000000288 -0.000000225 0.000000284 23 1 0.000000554 -0.000000367 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011986 RMS 0.000004642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000002 Magnitude of corrector gradient = 0.0000378371 Magnitude of analytic gradient = 0.0000385590 Magnitude of difference = 0.0000049744 Angle between gradients (degrees)= 7.3879 Pt 71 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000311 at pt 73 Maximum DWI gradient std dev = 0.890889716 at pt 213 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 -2.044197 -0.601484 -0.702368 2 6 0 -2.020912 0.738701 -0.635715 3 6 0 -0.792772 1.315784 0.044151 4 6 0 -0.837943 -1.285357 -0.085247 5 1 0 -2.828793 -1.204760 -1.129976 6 1 0 -2.783398 1.408242 -1.000025 7 1 0 -0.798919 2.422046 0.087647 8 1 0 -0.882471 -2.389596 -0.151700 9 6 0 2.265683 -0.059085 0.394106 10 6 0 0.395389 -0.743894 -0.859779 11 6 0 0.422454 0.811440 -0.782316 12 1 0 3.325389 -0.062881 0.101287 13 1 0 0.442646 -1.146289 -1.889757 14 1 0 0.485567 1.312265 -1.767302 15 1 0 2.072512 -0.109644 1.474904 16 8 0 1.635979 -1.174926 -0.260017 17 8 0 1.676128 1.137442 -0.144653 18 6 0 -0.727329 0.712628 1.471248 19 1 0 0.189941 1.066935 1.974879 20 1 0 -1.577132 1.085369 2.068596 21 6 0 -0.754070 -0.829387 1.394533 22 1 0 -1.617262 -1.229942 1.953445 23 1 0 0.149542 -1.263429 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408168 1.517752 0.000000 4 C 1.517751 2.408161 2.604749 0.000000 5 H 1.078138 2.161945 3.446317 2.249764 0.000000 6 H 2.161947 1.078143 2.249766 3.446315 2.616625 7 H 3.364012 2.202310 1.107133 3.711637 4.330902 8 H 2.202314 3.364010 3.711637 1.107133 2.479724 9 C 4.480125 4.480167 3.371481 3.371353 5.439585 10 C 2.448804 2.843731 2.543834 1.553766 3.268142 11 C 2.843785 2.448841 1.553765 2.543829 3.841424 12 H 5.456044 5.456065 4.343183 4.343107 6.379174 13 H 2.809109 3.345882 3.365719 2.217094 3.359018 14 H 3.346076 2.809253 2.217098 3.365802 4.210294 15 H 4.682917 4.683003 3.505532 3.505299 5.657514 16 O 3.750761 4.144391 3.492133 2.482546 4.548836 17 O 4.144361 3.750765 2.482523 3.491996 5.172145 18 C 2.861056 2.472515 1.550705 2.535125 3.854724 19 H 3.865572 3.436686 2.180679 3.291496 4.890141 20 H 3.277478 2.762321 2.183275 3.287215 4.128221 21 C 2.472521 2.861066 2.535112 1.550707 3.289153 22 H 2.762350 3.277535 3.287234 2.183271 3.312994 23 H 3.436690 3.865564 3.291454 2.180683 4.219881 6 7 8 9 10 6 H 0.000000 7 H 2.479715 0.000000 8 H 4.330907 4.818316 0.000000 9 C 5.439658 3.954961 3.954752 0.000000 10 C 3.841360 3.513853 2.200600 2.353549 0.000000 11 C 3.268189 2.200600 3.513850 2.353567 1.557497 12 H 6.379215 4.815078 4.814945 1.099425 3.157899 13 H 4.210061 4.264344 2.514476 3.117933 1.106801 14 H 3.359175 2.514429 4.264443 3.117868 2.249338 15 H 5.657660 4.071738 4.071357 1.099088 2.943766 16 O 5.172163 4.357501 2.798169 1.438577 1.443803 17 O 4.548886 2.798219 4.357348 1.438581 2.385607 18 C 3.289148 2.200361 3.504544 3.273210 2.969115 19 H 4.219869 2.525037 4.197620 2.841738 3.369955 20 H 3.312968 2.513260 4.181824 4.345218 3.976484 21 C 3.854746 3.504537 2.200358 3.273092 2.531894 22 H 4.128301 4.181854 2.513235 4.345078 3.493027 23 H 4.890144 4.197583 2.525051 2.841508 2.778788 11 12 13 14 15 11 C 0.000000 12 H 3.157883 0.000000 13 H 2.249341 3.667184 0.000000 14 H 1.106800 3.667049 2.461976 0.000000 15 H 2.943829 1.859761 3.879695 3.879706 0.000000 16 O 2.385601 2.054578 2.020128 3.127536 2.082147 17 O 1.443811 2.054587 3.127666 2.020146 2.082140 18 C 2.531861 4.347728 4.015068 3.509828 2.918091 19 H 2.778753 3.823332 4.460676 3.761848 2.275607 20 H 3.493005 5.405877 4.972762 4.361229 3.885927 21 C 2.969040 4.347644 3.509860 4.015044 2.917885 22 H 3.976440 5.405767 4.361241 4.972792 3.885679 23 H 3.369818 3.823164 3.761938 4.460557 2.275192 16 17 18 19 20 16 O 0.000000 17 O 2.315592 0.000000 18 C 3.485021 2.927150 0.000000 19 H 3.480191 2.589621 1.104790 0.000000 20 H 4.566778 3.935083 1.103597 1.769652 0.000000 21 C 2.927331 3.484734 1.544154 2.196360 2.190453 22 H 3.935228 4.566502 2.190450 2.922685 2.318520 23 H 2.589827 3.479790 2.196359 2.333598 2.922709 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104789 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948977 1.1847915 1.0820695 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1730149665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585883 A.U. after 6 cycles NFock= 5 Conv=0.33D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000011817 0.000010493 0.000008265 2 6 0.000010116 -0.000009474 0.000007050 3 6 0.000001887 -0.000001718 0.000000435 4 6 0.000001588 0.000001476 -0.000000044 5 1 -0.000012412 -0.000009712 -0.000006561 6 1 -0.000010275 0.000009252 -0.000004617 7 1 0.000000158 0.000001413 0.000000137 8 1 0.000000024 -0.000001560 -0.000000135 9 6 -0.000009868 0.000000319 0.000010293 10 6 -0.000000020 -0.000000031 -0.000001640 11 6 -0.000000219 -0.000000036 -0.000002048 12 1 -0.000000679 -0.000000112 0.000002733 13 1 -0.000000035 -0.000000164 -0.000000397 14 1 -0.000000166 0.000000144 -0.000000434 15 1 -0.000002655 0.000000183 0.000000184 16 8 0.000002313 0.000002355 -0.000004745 17 8 0.000002979 -0.000001280 -0.000008206 18 6 0.000002620 -0.000001007 -0.000000529 19 1 0.000000722 0.000000135 0.000000252 20 1 -0.000000198 0.000000134 0.000000388 21 6 0.000001989 -0.000000223 -0.000000863 22 1 -0.000000296 -0.000000227 0.000000290 23 1 0.000000610 -0.000000363 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012412 RMS 0.000004554 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 = 0.0000379165 Magnitude of analytic gradient = 0.0000378322 Magnitude of difference = 0.0000007646 Angle between gradients (degrees)= 1.1497 Pt 71 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 73 Maximum DWI gradient std dev = 0.892658420 at pt 853 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 -2.044195 -0.601481 -0.702366 2 6 0 -2.020910 0.738698 -0.635713 3 6 0 -0.792773 1.315784 0.044152 4 6 0 -0.837944 -1.285356 -0.085247 5 1 0 -2.828838 -1.204795 -1.130000 6 1 0 -2.783437 1.408276 -1.000043 7 1 0 -0.798921 2.422051 0.087648 8 1 0 -0.882472 -2.389602 -0.151700 9 6 0 2.265691 -0.059085 0.394096 10 6 0 0.395388 -0.743894 -0.859778 11 6 0 0.422453 0.811440 -0.782315 12 1 0 3.325391 -0.062880 0.101257 13 1 0 0.442646 -1.146289 -1.889757 14 1 0 0.485567 1.312265 -1.767301 15 1 0 2.072542 -0.109645 1.474897 16 8 0 1.635977 -1.174928 -0.260012 17 8 0 1.676125 1.137443 -0.144648 18 6 0 -0.727330 0.712628 1.471249 19 1 0 0.189942 1.066935 1.974880 20 1 0 -1.577134 1.085370 2.068598 21 6 0 -0.754071 -0.829387 1.394533 22 1 0 -1.617264 -1.229943 1.953447 23 1 0 0.149544 -1.263430 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408163 1.517750 0.000000 4 C 1.517749 2.408156 2.604749 0.000000 5 H 1.078204 2.161997 3.446376 2.249813 0.000000 6 H 2.161993 1.078201 2.249809 3.446367 2.616694 7 H 3.364012 2.202314 1.107139 3.711642 4.330963 8 H 2.202319 3.364011 3.711642 1.107139 2.479754 9 C 4.480127 4.480169 3.371488 3.371359 5.439645 10 C 2.448801 2.843727 2.543833 1.553766 3.268193 11 C 2.843781 2.448838 1.553765 2.543828 3.841481 12 H 5.456038 5.456059 4.343184 4.343108 6.379223 13 H 2.809108 3.345879 3.365719 2.217094 3.359056 14 H 3.346073 2.809252 2.217099 3.365803 4.210347 15 H 4.682936 4.683023 3.505554 3.505321 5.657593 16 O 3.750757 4.144386 3.492132 2.482544 4.548883 17 O 4.144356 3.750761 2.482521 3.491995 5.172203 18 C 2.861051 2.472513 1.550705 2.535124 3.854781 19 H 3.865569 3.436685 2.180680 3.291496 4.890201 20 H 3.277477 2.762321 2.183277 3.287217 4.128274 21 C 2.472518 2.861062 2.535111 1.550707 3.289203 22 H 2.762350 3.277534 3.287236 2.183273 3.313034 23 H 3.436689 3.865561 3.291455 2.180684 4.219931 6 7 8 9 10 6 H 0.000000 7 H 2.479742 0.000000 8 H 4.330961 4.818327 0.000000 9 C 5.439712 3.954970 3.954761 0.000000 10 C 3.841411 3.513858 2.200604 2.353549 0.000000 11 C 3.268233 2.200604 3.513855 2.353568 1.557497 12 H 6.379258 4.815082 4.814949 1.099424 3.157892 13 H 4.210107 4.264349 2.514480 3.117930 1.106802 14 H 3.359209 2.514432 4.264449 3.117865 2.249338 15 H 5.657732 4.071761 4.071379 1.099087 2.943776 16 O 5.172214 4.357505 2.798169 1.438577 1.443803 17 O 4.548928 2.798219 4.357352 1.438580 2.385608 18 C 3.289192 2.200365 3.504549 3.273221 2.969114 19 H 4.219913 2.525041 4.197626 2.841748 3.369954 20 H 3.313004 2.513264 4.181831 4.345232 3.976486 21 C 3.854797 3.504542 2.200362 3.273103 2.531893 22 H 4.128349 4.181860 2.513239 4.345092 3.493028 23 H 4.890198 4.197588 2.525054 2.841518 2.778786 11 12 13 14 15 11 C 0.000000 12 H 3.157876 0.000000 13 H 2.249342 3.667168 0.000000 14 H 1.106801 3.667033 2.461976 0.000000 15 H 2.943839 1.859759 3.879701 3.879712 0.000000 16 O 2.385602 2.054577 2.020130 3.127538 2.082145 17 O 1.443811 2.054586 3.127667 2.020147 2.082138 18 C 2.531860 4.347739 4.015068 3.509828 2.918121 19 H 2.778752 3.823347 4.460676 3.761848 2.275633 20 H 3.493006 5.405892 4.972765 4.361232 3.885959 21 C 2.969039 4.347655 3.509860 4.015044 2.917915 22 H 3.976441 5.405782 4.361243 4.972795 3.885710 23 H 3.369817 3.823178 3.761938 4.460557 2.275217 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485018 2.927147 0.000000 19 H 3.480188 2.589616 1.104793 0.000000 20 H 4.566777 3.935082 1.103599 1.769656 0.000000 21 C 2.927328 3.484731 1.544154 2.196361 2.190455 22 H 3.935226 4.566501 2.190452 2.922688 2.318522 23 H 2.589821 3.479786 2.196360 2.333598 2.922712 21 22 23 21 C 0.000000 22 H 1.103599 0.000000 23 H 1.104792 1.769652 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948976 1.1847904 1.0820678 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1726702706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585055 A.U. after 6 cycles NFock= 5 Conv=0.26D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000011588 -0.000009771 -0.000004593 2 6 -0.000010190 0.000010232 -0.000002620 3 6 0.000000881 0.000001373 0.000000154 4 6 0.000000231 -0.000001678 -0.000000768 5 1 0.000011985 0.000009526 0.000006780 6 1 0.000010619 -0.000009532 0.000005374 7 1 0.000000118 -0.000001475 -0.000000015 8 1 0.000000084 0.000001522 0.000000009 9 6 -0.000009891 0.000000326 0.000010347 10 6 0.000000040 -0.000000393 -0.000002118 11 6 -0.000000161 0.000000364 -0.000002481 12 1 -0.000000141 -0.000000122 0.000002713 13 1 -0.000000041 0.000000035 0.000000127 14 1 -0.000000180 -0.000000100 0.000000056 15 1 -0.000002811 0.000000159 0.000000770 16 8 0.000002284 0.000002053 -0.000005123 17 8 0.000002955 -0.000000945 -0.000008544 18 6 0.000002862 -0.000000259 0.000000719 19 1 -0.000000258 -0.000000233 -0.000000252 20 1 0.000000717 -0.000000254 -0.000000262 21 6 0.000002198 -0.000001096 0.000000300 22 1 0.000000625 0.000000189 -0.000000314 23 1 -0.000000339 0.000000080 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011985 RMS 0.000004434 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 = 0.0000367596 Magnitude of analytic gradient = 0.0000368299 Magnitude of difference = 0.0000004221 Angle between gradients (degrees)= 0.6482 Pt 71 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.891748515 at pt 213 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 -2.044197 -0.601484 -0.702369 2 6 0 -2.020912 0.738701 -0.635717 3 6 0 -0.792773 1.315784 0.044151 4 6 0 -0.837944 -1.285357 -0.085247 5 1 0 -2.828792 -1.204761 -1.129981 6 1 0 -2.783396 1.408241 -1.000029 7 1 0 -0.798921 2.422046 0.087648 8 1 0 -0.882472 -2.389596 -0.151699 9 6 0 2.265690 -0.059085 0.394099 10 6 0 0.395389 -0.743894 -0.859777 11 6 0 0.422454 0.811440 -0.782315 12 1 0 3.325391 -0.062880 0.101263 13 1 0 0.442647 -1.146289 -1.889755 14 1 0 0.485567 1.312265 -1.767300 15 1 0 2.072536 -0.109645 1.474899 16 8 0 1.635977 -1.174928 -0.260013 17 8 0 1.676126 1.137443 -0.144648 18 6 0 -0.727331 0.712628 1.471249 19 1 0 0.189939 1.066935 1.974879 20 1 0 -1.577134 1.085370 2.068596 21 6 0 -0.754072 -0.829387 1.394533 22 1 0 -1.617263 -1.229942 1.953445 23 1 0 0.149541 -1.263429 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408168 1.517752 0.000000 4 C 1.517751 2.408161 2.604749 0.000000 5 H 1.078139 2.161946 3.446318 2.249765 0.000000 6 H 2.161946 1.078142 2.249764 3.446314 2.616625 7 H 3.364012 2.202310 1.107133 3.711637 4.330903 8 H 2.202315 3.364010 3.711637 1.107133 2.479724 9 C 4.480130 4.480172 3.371487 3.371359 5.439590 10 C 2.448804 2.843730 2.543834 1.553767 3.268142 11 C 2.843785 2.448840 1.553765 2.543829 3.841424 12 H 5.456042 5.456064 4.343185 4.343109 6.379171 13 H 2.809109 3.345881 3.365719 2.217094 3.359016 14 H 3.346076 2.809252 2.217098 3.365802 4.210294 15 H 4.682937 4.683023 3.505551 3.505317 5.657534 16 O 3.750760 4.144390 3.492133 2.482544 4.548835 17 O 4.144360 3.750764 2.482521 3.491996 5.172145 18 C 2.861056 2.472516 1.550705 2.535125 3.854726 19 H 3.865572 3.436686 2.180679 3.291495 4.890143 20 H 3.277480 2.762322 2.183275 3.287215 4.128225 21 C 2.472522 2.861066 2.535112 1.550707 3.289155 22 H 2.762351 3.277537 3.287234 2.183271 3.312997 23 H 3.436691 3.865564 3.291454 2.180683 4.219884 6 7 8 9 10 6 H 0.000000 7 H 2.479715 0.000000 8 H 4.330906 4.818316 0.000000 9 C 5.439661 3.954967 3.954757 0.000000 10 C 3.841358 3.513853 2.200600 2.353549 0.000000 11 C 3.268187 2.200600 3.513850 2.353568 1.557497 12 H 6.379210 4.815079 4.814946 1.099424 3.157893 13 H 4.210058 4.264343 2.514477 3.117930 1.106801 14 H 3.359172 2.514429 4.264443 3.117865 2.249338 15 H 5.657678 4.071755 4.071373 1.099088 2.943774 16 O 5.172161 4.357501 2.798167 1.438577 1.443803 17 O 4.548884 2.798217 4.357347 1.438580 2.385608 18 C 3.289148 2.200361 3.504544 3.273220 2.969114 19 H 4.219869 2.525037 4.197620 2.841747 3.369954 20 H 3.312971 2.513260 4.181825 4.345229 3.976484 21 C 3.854746 3.504537 2.200358 3.273101 2.531894 22 H 4.128303 4.181854 2.513235 4.345088 3.493026 23 H 4.890144 4.197582 2.525051 2.841517 2.778786 11 12 13 14 15 11 C 0.000000 12 H 3.157877 0.000000 13 H 2.249341 3.667171 0.000000 14 H 1.106800 3.667036 2.461976 0.000000 15 H 2.943838 1.859760 3.879699 3.879710 0.000000 16 O 2.385602 2.054577 2.020129 3.127537 2.082145 17 O 1.443811 2.054586 3.127666 2.020146 2.082139 18 C 2.531860 4.347738 4.015068 3.509827 2.918116 19 H 2.778751 3.823346 4.460675 3.761846 2.275630 20 H 3.493004 5.405888 4.972762 4.361229 3.885952 21 C 2.969039 4.347654 3.509859 4.015043 2.917910 22 H 3.976439 5.405779 4.361240 4.972792 3.885704 23 H 3.369816 3.823177 3.761937 4.460556 2.275213 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485019 2.927148 0.000000 19 H 3.480189 2.589617 1.104790 0.000000 20 H 4.566776 3.935081 1.103596 1.769653 0.000000 21 C 2.927329 3.484732 1.544154 2.196360 2.190454 22 H 3.935225 4.566499 2.190450 2.922685 2.318521 23 H 2.589823 3.479786 2.196359 2.333597 2.922709 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104789 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948983 1.1847909 1.0820686 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1729784089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585182 A.U. after 5 cycles NFock= 4 Conv=0.53D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000011464 0.000010126 0.000008012 2 6 0.000010580 -0.000009932 0.000007191 3 6 0.000001938 -0.000001756 0.000000445 4 6 0.000001556 0.000001455 -0.000000079 5 1 -0.000011999 -0.000009355 -0.000006242 6 1 -0.000010826 0.000009710 -0.000004782 7 1 0.000000159 0.000001453 0.000000140 8 1 0.000000025 -0.000001530 -0.000000132 9 6 -0.000009964 0.000000324 0.000010387 10 6 -0.000000049 -0.000000023 -0.000001643 11 6 -0.000000252 -0.000000044 -0.000002049 12 1 -0.000000281 -0.000000119 0.000002720 13 1 -0.000000032 -0.000000168 -0.000000394 14 1 -0.000000163 0.000000150 -0.000000436 15 1 -0.000002763 0.000000170 0.000000539 16 8 0.000002236 0.000002171 -0.000004983 17 8 0.000002906 -0.000001076 -0.000008424 18 6 0.000002640 -0.000001014 -0.000000528 19 1 0.000000711 0.000000136 0.000000249 20 1 -0.000000198 0.000000133 0.000000389 21 6 0.000002005 -0.000000217 -0.000000866 22 1 -0.000000299 -0.000000228 0.000000294 23 1 0.000000606 -0.000000366 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011999 RMS 0.000004570 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 = 0.0000379604 Magnitude of analytic gradient = 0.0000379637 Magnitude of difference = 0.0000001835 Angle between gradients (degrees)= 0.2768 Pt 71 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.891905060 at pt 213 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 -2.044198 -0.601484 -0.702367 2 6 0 -2.020913 0.738701 -0.635714 3 6 0 -0.792773 1.315784 0.044152 4 6 0 -0.837944 -1.285357 -0.085247 5 1 0 -2.828796 -1.204762 -1.129976 6 1 0 -2.783397 1.408240 -1.000022 7 1 0 -0.798920 2.422046 0.087648 8 1 0 -0.882472 -2.389597 -0.151700 9 6 0 2.265687 -0.059085 0.394100 10 6 0 0.395389 -0.743894 -0.859778 11 6 0 0.422453 0.811440 -0.782316 12 1 0 3.325390 -0.062881 0.101270 13 1 0 0.442646 -1.146289 -1.889756 14 1 0 0.485566 1.312265 -1.767301 15 1 0 2.072528 -0.109644 1.474900 16 8 0 1.635978 -1.174927 -0.260014 17 8 0 1.676126 1.137442 -0.144651 18 6 0 -0.727329 0.712628 1.471249 19 1 0 0.189942 1.066935 1.974879 20 1 0 -1.577132 1.085369 2.068597 21 6 0 -0.754070 -0.829388 1.394533 22 1 0 -1.617261 -1.229942 1.953446 23 1 0 0.149543 -1.263429 1.858915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408168 1.517752 0.000000 4 C 1.517751 2.408161 2.604749 0.000000 5 H 1.078141 2.161948 3.446320 2.249766 0.000000 6 H 2.161944 1.078139 2.249763 3.446312 2.616625 7 H 3.364011 2.202310 1.107133 3.711637 4.330905 8 H 2.202315 3.364010 3.711637 1.107133 2.479725 9 C 4.480128 4.480170 3.371484 3.371356 5.439591 10 C 2.448804 2.843731 2.543834 1.553766 3.268145 11 C 2.843785 2.448841 1.553765 2.543828 3.841427 12 H 5.456042 5.456064 4.343183 4.343108 6.379174 13 H 2.809110 3.345883 3.365719 2.217094 3.359021 14 H 3.346076 2.809253 2.217098 3.365802 4.210297 15 H 4.682930 4.683016 3.505543 3.505311 5.657530 16 O 3.750761 4.144391 3.492132 2.482544 4.548838 17 O 4.144360 3.750765 2.482522 3.491996 5.172148 18 C 2.861056 2.472515 1.550706 2.535125 3.854727 19 H 3.865572 3.436686 2.180679 3.291495 4.890144 20 H 3.277479 2.762321 2.183275 3.287215 4.128224 21 C 2.472521 2.861066 2.535112 1.550707 3.289155 22 H 2.762350 3.277536 3.287234 2.183272 3.312996 23 H 3.436690 3.865564 3.291454 2.180683 4.219884 6 7 8 9 10 6 H 0.000000 7 H 2.479714 0.000000 8 H 4.330904 4.818316 0.000000 9 C 5.439658 3.954964 3.954755 0.000000 10 C 3.841357 3.513853 2.200600 2.353549 0.000000 11 C 3.268187 2.200600 3.513850 2.353567 1.557497 12 H 6.379210 4.815078 4.814946 1.099424 3.157895 13 H 4.210059 4.264343 2.514477 3.117931 1.106801 14 H 3.359174 2.514429 4.264443 3.117866 2.249338 15 H 5.657669 4.071748 4.071368 1.099088 2.943772 16 O 5.172160 4.357500 2.798168 1.438577 1.443803 17 O 4.548883 2.798217 4.357348 1.438580 2.385607 18 C 3.289145 2.200361 3.504544 3.273215 2.969114 19 H 4.219866 2.525037 4.197620 2.841742 3.369954 20 H 3.312967 2.513260 4.181825 4.345224 3.976484 21 C 3.854743 3.504537 2.200358 3.273097 2.531894 22 H 4.128299 4.181854 2.513235 4.345084 3.493026 23 H 4.890141 4.197582 2.525051 2.841513 2.778786 11 12 13 14 15 11 C 0.000000 12 H 3.157879 0.000000 13 H 2.249341 3.667175 0.000000 14 H 1.106800 3.667040 2.461976 0.000000 15 H 2.943835 1.859760 3.879698 3.879709 0.000000 16 O 2.385601 2.054577 2.020129 3.127537 2.082146 17 O 1.443811 2.054586 3.127666 2.020146 2.082139 18 C 2.531860 4.347733 4.015068 3.509827 2.918106 19 H 2.778752 3.823340 4.460675 3.761847 2.275620 20 H 3.493005 5.405883 4.972762 4.361229 3.885942 21 C 2.969039 4.347649 3.509859 4.015043 2.917901 22 H 3.976439 5.405773 4.361241 4.972792 3.885694 23 H 3.369817 3.823171 3.761937 4.460556 2.275206 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485019 2.927148 0.000000 19 H 3.480188 2.589618 1.104790 0.000000 20 H 4.566776 3.935081 1.103596 1.769653 0.000000 21 C 2.927328 3.484733 1.544154 2.196360 2.190453 22 H 3.935225 4.566500 2.190450 2.922685 2.318521 23 H 2.589823 3.479787 2.196359 2.333597 2.922709 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104789 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948984 1.1847913 1.0820690 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1730037699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585457 A.U. after 5 cycles NFock= 4 Conv=0.33D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000010755 0.000009481 0.000007706 2 6 0.000011190 -0.000010628 0.000007554 3 6 0.000001976 -0.000001809 0.000000499 4 6 0.000001464 0.000001419 -0.000000093 5 1 -0.000011156 -0.000008725 -0.000005884 6 1 -0.000011541 0.000010395 -0.000005233 7 1 0.000000159 0.000001510 0.000000142 8 1 0.000000023 -0.000001471 -0.000000130 9 6 -0.000009896 0.000000331 0.000010327 10 6 -0.000000062 -0.000000027 -0.000001626 11 6 -0.000000268 -0.000000043 -0.000002028 12 1 -0.000000295 -0.000000117 0.000002711 13 1 -0.000000029 -0.000000168 -0.000000388 14 1 -0.000000159 0.000000152 -0.000000435 15 1 -0.000002752 0.000000171 0.000000525 16 8 0.000002234 0.000002168 -0.000004986 17 8 0.000002900 -0.000001086 -0.000008401 18 6 0.000002636 -0.000001007 -0.000000525 19 1 0.000000709 0.000000136 0.000000246 20 1 -0.000000199 0.000000134 0.000000387 21 6 0.000002002 -0.000000220 -0.000000862 22 1 -0.000000303 -0.000000228 0.000000294 23 1 0.000000612 -0.000000368 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011541 RMS 0.000004563 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 = 0.0000379096 Magnitude of analytic gradient = 0.0000379036 Magnitude of difference = 0.0000000925 Angle between gradients (degrees)= 0.1395 Pt 71 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.892158115 at pt 853 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 -2.044194 -0.601481 -0.702366 2 6 0 -2.020910 0.738698 -0.635713 3 6 0 -0.792773 1.315784 0.044152 4 6 0 -0.837944 -1.285356 -0.085247 5 1 0 -2.828838 -1.204795 -1.130000 6 1 0 -2.783437 1.408276 -1.000043 7 1 0 -0.798920 2.422051 0.087648 8 1 0 -0.882472 -2.389602 -0.151700 9 6 0 2.265688 -0.059085 0.394100 10 6 0 0.395389 -0.743894 -0.859778 11 6 0 0.422453 0.811440 -0.782315 12 1 0 3.325390 -0.062880 0.101267 13 1 0 0.442646 -1.146289 -1.889757 14 1 0 0.485566 1.312266 -1.767302 15 1 0 2.072531 -0.109644 1.474899 16 8 0 1.635977 -1.174927 -0.260014 17 8 0 1.676126 1.137443 -0.144650 18 6 0 -0.727330 0.712628 1.471249 19 1 0 0.189943 1.066935 1.974880 20 1 0 -1.577134 1.085370 2.068598 21 6 0 -0.754070 -0.829387 1.394533 22 1 0 -1.617263 -1.229943 1.953447 23 1 0 0.149544 -1.263430 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408163 1.517750 0.000000 4 C 1.517749 2.408156 2.604749 0.000000 5 H 1.078204 2.161997 3.446376 2.249813 0.000000 6 H 2.161992 1.078201 2.249809 3.446367 2.616694 7 H 3.364012 2.202314 1.107139 3.711642 4.330963 8 H 2.202319 3.364011 3.711642 1.107139 2.479754 9 C 4.480125 4.480167 3.371485 3.371357 5.439644 10 C 2.448801 2.843727 2.543833 1.553766 3.268193 11 C 2.843781 2.448838 1.553765 2.543828 3.841481 12 H 5.456038 5.456060 4.343184 4.343108 6.379224 13 H 2.809108 3.345880 3.365719 2.217094 3.359056 14 H 3.346073 2.809252 2.217099 3.365803 4.210347 15 H 4.682928 4.683015 3.505546 3.505313 5.657585 16 O 3.750757 4.144386 3.492132 2.482544 4.548884 17 O 4.144356 3.750762 2.482521 3.491995 5.172203 18 C 2.861051 2.472512 1.550705 2.535124 3.854781 19 H 3.865569 3.436685 2.180680 3.291496 4.890201 20 H 3.277476 2.762321 2.183277 3.287217 4.128274 21 C 2.472518 2.861062 2.535111 1.550707 3.289203 22 H 2.762350 3.277534 3.287236 2.183273 3.313033 23 H 3.436689 3.865561 3.291455 2.180684 4.219931 6 7 8 9 10 6 H 0.000000 7 H 2.479741 0.000000 8 H 4.330961 4.818327 0.000000 9 C 5.439710 3.954968 3.954759 0.000000 10 C 3.841411 3.513858 2.200604 2.353549 0.000000 11 C 3.268233 2.200604 3.513855 2.353568 1.557497 12 H 6.379259 4.815081 4.814949 1.099424 3.157894 13 H 4.210107 4.264349 2.514480 3.117931 1.106802 14 H 3.359209 2.514432 4.264449 3.117867 2.249338 15 H 5.657724 4.071754 4.071373 1.099087 2.943773 16 O 5.172214 4.357505 2.798170 1.438577 1.443803 17 O 4.548928 2.798220 4.357352 1.438580 2.385607 18 C 3.289192 2.200365 3.504549 3.273217 2.969114 19 H 4.219912 2.525041 4.197626 2.841744 3.369955 20 H 3.313003 2.513264 4.181831 4.345228 3.976486 21 C 3.854796 3.504542 2.200362 3.273099 2.531893 22 H 4.128348 4.181860 2.513239 4.345088 3.493028 23 H 4.890198 4.197588 2.525054 2.841514 2.778787 11 12 13 14 15 11 C 0.000000 12 H 3.157878 0.000000 13 H 2.249342 3.667174 0.000000 14 H 1.106801 3.667039 2.461977 0.000000 15 H 2.943836 1.859760 3.879699 3.879710 0.000000 16 O 2.385601 2.054577 2.020129 3.127537 2.082145 17 O 1.443811 2.054586 3.127667 2.020147 2.082139 18 C 2.531860 4.347735 4.015068 3.509828 2.918110 19 H 2.778752 3.823341 4.460677 3.761848 2.275623 20 H 3.493006 5.405887 4.972765 4.361232 3.885948 21 C 2.969039 4.347651 3.509860 4.015044 2.917904 22 H 3.976441 5.405777 4.361243 4.972795 3.885700 23 H 3.369817 3.823172 3.761939 4.460558 2.275208 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485019 2.927148 0.000000 19 H 3.480189 2.589617 1.104793 0.000000 20 H 4.566778 3.935083 1.103599 1.769656 0.000000 21 C 2.927328 3.484732 1.544154 2.196361 2.190455 22 H 3.935227 4.566502 2.190452 2.922688 2.318522 23 H 2.589823 3.479787 2.196360 2.333599 2.922712 21 22 23 21 C 0.000000 22 H 1.103599 0.000000 23 H 1.104791 1.769652 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948973 1.1847906 1.0820682 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1726864481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.chk" B after Tr= -0.000001 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585351 A.U. after 5 cycles NFock= 4 Conv=0.43D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000011630 -0.000009812 -0.000004635 2 6 -0.000010149 0.000010181 -0.000002600 3 6 0.000000885 0.000001372 0.000000154 4 6 0.000000232 -0.000001682 -0.000000776 5 1 0.000012038 0.000009568 0.000006814 6 1 0.000010566 -0.000009483 0.000005345 7 1 0.000000116 -0.000001471 -0.000000014 8 1 0.000000083 0.000001527 0.000000009 9 6 -0.000009836 0.000000325 0.000010290 10 6 0.000000060 -0.000000397 -0.000002117 11 6 -0.000000145 0.000000368 -0.000002474 12 1 -0.000000342 -0.000000119 0.000002738 13 1 -0.000000044 0.000000037 0.000000127 14 1 -0.000000182 -0.000000102 0.000000056 15 1 -0.000002769 0.000000167 0.000000574 16 8 0.000002334 0.000002144 -0.000004993 17 8 0.000003008 -0.000001050 -0.000008433 18 6 0.000002845 -0.000000256 0.000000720 19 1 -0.000000255 -0.000000234 -0.000000252 20 1 0.000000717 -0.000000254 -0.000000263 21 6 0.000002182 -0.000001097 0.000000302 22 1 0.000000623 0.000000189 -0.000000315 23 1 -0.000000336 0.000000080 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012038 RMS 0.000004427 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 = 0.0000367354 Magnitude of analytic gradient = 0.0000367702 Magnitude of difference = 0.0000001562 Angle between gradients (degrees)= 0.2373 Pt 71 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.892058784 at pt 213 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 -2.044197 -0.601484 -0.702369 2 6 0 -2.020912 0.738701 -0.635716 3 6 0 -0.792773 1.315784 0.044151 4 6 0 -0.837944 -1.285357 -0.085247 5 1 0 -2.828792 -1.204760 -1.129981 6 1 0 -2.783396 1.408241 -1.000029 7 1 0 -0.798921 2.422046 0.087648 8 1 0 -0.882472 -2.389596 -0.151700 9 6 0 2.265690 -0.059085 0.394099 10 6 0 0.395389 -0.743894 -0.859777 11 6 0 0.422454 0.811440 -0.782315 12 1 0 3.325391 -0.062880 0.101263 13 1 0 0.442647 -1.146289 -1.889755 14 1 0 0.485567 1.312265 -1.767300 15 1 0 2.072536 -0.109644 1.474899 16 8 0 1.635977 -1.174928 -0.260012 17 8 0 1.676126 1.137443 -0.144648 18 6 0 -0.727331 0.712628 1.471249 19 1 0 0.189939 1.066935 1.974879 20 1 0 -1.577134 1.085370 2.068596 21 6 0 -0.754072 -0.829387 1.394533 22 1 0 -1.617264 -1.229942 1.953445 23 1 0 0.149541 -1.263429 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408168 1.517752 0.000000 4 C 1.517751 2.408161 2.604749 0.000000 5 H 1.078139 2.161946 3.446318 2.249765 0.000000 6 H 2.161946 1.078142 2.249764 3.446314 2.616625 7 H 3.364012 2.202310 1.107133 3.711637 4.330903 8 H 2.202315 3.364010 3.711637 1.107133 2.479724 9 C 4.480130 4.480172 3.371487 3.371359 5.439590 10 C 2.448804 2.843730 2.543834 1.553767 3.268142 11 C 2.843785 2.448840 1.553765 2.543829 3.841424 12 H 5.456042 5.456063 4.343185 4.343109 6.379171 13 H 2.809109 3.345882 3.365719 2.217094 3.359016 14 H 3.346075 2.809252 2.217098 3.365802 4.210294 15 H 4.682937 4.683024 3.505551 3.505318 5.657535 16 O 3.750760 4.144390 3.492133 2.482544 4.548835 17 O 4.144360 3.750764 2.482521 3.491996 5.172145 18 C 2.861056 2.472516 1.550705 2.535125 3.854726 19 H 3.865572 3.436686 2.180679 3.291495 4.890143 20 H 3.277480 2.762322 2.183275 3.287215 4.128225 21 C 2.472522 2.861066 2.535112 1.550707 3.289155 22 H 2.762351 3.277537 3.287234 2.183272 3.312997 23 H 3.436691 3.865564 3.291454 2.180683 4.219883 6 7 8 9 10 6 H 0.000000 7 H 2.479715 0.000000 8 H 4.330906 4.818316 0.000000 9 C 5.439661 3.954966 3.954757 0.000000 10 C 3.841358 3.513853 2.200600 2.353549 0.000000 11 C 3.268187 2.200600 3.513850 2.353568 1.557497 12 H 6.379210 4.815079 4.814946 1.099424 3.157893 13 H 4.210058 4.264343 2.514477 3.117930 1.106801 14 H 3.359172 2.514429 4.264443 3.117865 2.249338 15 H 5.657678 4.071755 4.071373 1.099087 2.943775 16 O 5.172161 4.357501 2.798167 1.438577 1.443803 17 O 4.548884 2.798217 4.357348 1.438580 2.385608 18 C 3.289148 2.200361 3.504544 3.273220 2.969114 19 H 4.219869 2.525037 4.197620 2.841747 3.369954 20 H 3.312971 2.513260 4.181825 4.345229 3.976484 21 C 3.854746 3.504537 2.200358 3.273102 2.531894 22 H 4.128303 4.181854 2.513235 4.345088 3.493026 23 H 4.890144 4.197582 2.525051 2.841517 2.778786 11 12 13 14 15 11 C 0.000000 12 H 3.157877 0.000000 13 H 2.249341 3.667170 0.000000 14 H 1.106800 3.667035 2.461976 0.000000 15 H 2.943838 1.859760 3.879699 3.879710 0.000000 16 O 2.385602 2.054577 2.020129 3.127537 2.082145 17 O 1.443811 2.054586 3.127666 2.020146 2.082138 18 C 2.531860 4.347738 4.015068 3.509827 2.918116 19 H 2.778751 3.823346 4.460675 3.761846 2.275630 20 H 3.493004 5.405888 4.972762 4.361229 3.885953 21 C 2.969039 4.347654 3.509859 4.015043 2.917911 22 H 3.976439 5.405779 4.361240 4.972792 3.885704 23 H 3.369816 3.823177 3.761937 4.460556 2.275214 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485019 2.927148 0.000000 19 H 3.480188 2.589617 1.104790 0.000000 20 H 4.566776 3.935081 1.103596 1.769653 0.000000 21 C 2.927329 3.484732 1.544154 2.196360 2.190454 22 H 3.935225 4.566500 2.190450 2.922685 2.318521 23 H 2.589823 3.479787 2.196359 2.333597 2.922709 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104789 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948984 1.1847909 1.0820686 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1729802326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585169 A.U. after 5 cycles NFock= 4 Conv=0.54D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000011465 0.000010129 0.000008019 2 6 0.000010575 -0.000009925 0.000007186 3 6 0.000001937 -0.000001757 0.000000445 4 6 0.000001553 0.000001456 -0.000000077 5 1 -0.000012006 -0.000009359 -0.000006245 6 1 -0.000010821 0.000009704 -0.000004779 7 1 0.000000160 0.000001453 0.000000139 8 1 0.000000026 -0.000001530 -0.000000132 9 6 -0.000009973 0.000000324 0.000010405 10 6 -0.000000061 -0.000000022 -0.000001633 11 6 -0.000000260 -0.000000046 -0.000002046 12 1 -0.000000203 -0.000000120 0.000002709 13 1 -0.000000029 -0.000000170 -0.000000394 14 1 -0.000000159 0.000000151 -0.000000435 15 1 -0.000002777 0.000000167 0.000000614 16 8 0.000002221 0.000002138 -0.000005043 17 8 0.000002887 -0.000001037 -0.000008463 18 6 0.000002644 -0.000001015 -0.000000529 19 1 0.000000709 0.000000138 0.000000249 20 1 -0.000000199 0.000000132 0.000000388 21 6 0.000002009 -0.000000216 -0.000000866 22 1 -0.000000299 -0.000000228 0.000000294 23 1 0.000000604 -0.000000367 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012006 RMS 0.000004572 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 = 0.0000379565 Magnitude of analytic gradient = 0.0000379815 Magnitude of difference = 0.0000001744 Angle between gradients (degrees)= 0.2605 Pt 71 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.891869531 at pt 213 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 -2.044195 -0.601481 -0.702365 2 6 0 -2.020910 0.738698 -0.635712 3 6 0 -0.792772 1.315784 0.044152 4 6 0 -0.837944 -1.285356 -0.085247 5 1 0 -2.828839 -1.204795 -1.129999 6 1 0 -2.783436 1.408275 -1.000041 7 1 0 -0.798920 2.422051 0.087648 8 1 0 -0.882472 -2.389602 -0.151700 9 6 0 2.265686 -0.059085 0.394102 10 6 0 0.395389 -0.743894 -0.859779 11 6 0 0.422453 0.811440 -0.782316 12 1 0 3.325389 -0.062881 0.101276 13 1 0 0.442646 -1.146289 -1.889757 14 1 0 0.485566 1.312266 -1.767302 15 1 0 2.072522 -0.109644 1.474901 16 8 0 1.635978 -1.174927 -0.260015 17 8 0 1.676126 1.137442 -0.144652 18 6 0 -0.727329 0.712628 1.471249 19 1 0 0.189943 1.066935 1.974880 20 1 0 -1.577133 1.085370 2.068598 21 6 0 -0.754070 -0.829388 1.394533 22 1 0 -1.617263 -1.229943 1.953447 23 1 0 0.149545 -1.263430 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408163 1.517750 0.000000 4 C 1.517749 2.408157 2.604749 0.000000 5 H 1.078205 2.161997 3.446377 2.249813 0.000000 6 H 2.161992 1.078200 2.249808 3.446366 2.616694 7 H 3.364012 2.202314 1.107139 3.711642 4.330964 8 H 2.202319 3.364011 3.711642 1.107139 2.479754 9 C 4.480123 4.480165 3.371483 3.371354 5.439643 10 C 2.448801 2.843727 2.543833 1.553766 3.268194 11 C 2.843781 2.448838 1.553765 2.543828 3.841482 12 H 5.456039 5.456060 4.343183 4.343107 6.379226 13 H 2.809109 3.345880 3.365719 2.217094 3.359057 14 H 3.346073 2.809252 2.217099 3.365803 4.210348 15 H 4.682921 4.683008 3.505539 3.505306 5.657579 16 O 3.750758 4.144386 3.492132 2.482544 4.548885 17 O 4.144356 3.750762 2.482522 3.491995 5.172204 18 C 2.861051 2.472512 1.550705 2.535124 3.854782 19 H 3.865569 3.436685 2.180680 3.291497 4.890202 20 H 3.277476 2.762321 2.183277 3.287216 4.128274 21 C 2.472518 2.861062 2.535111 1.550707 3.289203 22 H 2.762349 3.277533 3.287236 2.183273 3.313033 23 H 3.436689 3.865561 3.291455 2.180684 4.219931 6 7 8 9 10 6 H 0.000000 7 H 2.479741 0.000000 8 H 4.330960 4.818327 0.000000 9 C 5.439707 3.954966 3.954757 0.000000 10 C 3.841410 3.513858 2.200604 2.353549 0.000000 11 C 3.268233 2.200604 3.513855 2.353567 1.557497 12 H 6.379259 4.815080 4.814948 1.099424 3.157896 13 H 4.210107 4.264349 2.514480 3.117932 1.106802 14 H 3.359209 2.514432 4.264449 3.117868 2.249339 15 H 5.657716 4.071748 4.071367 1.099088 2.943770 16 O 5.172214 4.357505 2.798170 1.438577 1.443803 17 O 4.548927 2.798220 4.357352 1.438580 2.385607 18 C 3.289191 2.200364 3.504549 3.273213 2.969114 19 H 4.219911 2.525041 4.197626 2.841740 3.369955 20 H 3.313002 2.513264 4.181831 4.345224 3.976486 21 C 3.854795 3.504542 2.200362 3.273095 2.531893 22 H 4.128347 4.181860 2.513239 4.345084 3.493028 23 H 4.890197 4.197588 2.525054 2.841510 2.778787 11 12 13 14 15 11 C 0.000000 12 H 3.157880 0.000000 13 H 2.249342 3.667178 0.000000 14 H 1.106801 3.667044 2.461977 0.000000 15 H 2.943833 1.859760 3.879698 3.879709 0.000000 16 O 2.385601 2.054577 2.020129 3.127537 2.082146 17 O 1.443811 2.054586 3.127667 2.020147 2.082139 18 C 2.531860 4.347731 4.015069 3.509828 2.918101 19 H 2.778753 3.823336 4.460677 3.761849 2.275615 20 H 3.493006 5.405882 4.972765 4.361232 3.885939 21 C 2.969039 4.347647 3.509860 4.015044 2.917895 22 H 3.976441 5.405773 4.361243 4.972795 3.885691 23 H 3.369818 3.823167 3.761939 4.460558 2.275200 16 17 18 19 20 16 O 0.000000 17 O 2.315593 0.000000 18 C 3.485019 2.927149 0.000000 19 H 3.480189 2.589619 1.104793 0.000000 20 H 4.566778 3.935084 1.103599 1.769656 0.000000 21 C 2.927329 3.484733 1.544154 2.196362 2.190455 22 H 3.935228 4.566502 2.190452 2.922688 2.318522 23 H 2.589824 3.479788 2.196360 2.333599 2.922712 21 22 23 21 C 0.000000 22 H 1.103599 0.000000 23 H 1.104791 1.769652 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948971 1.1847909 1.0820686 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1727036984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585615 A.U. after 5 cycles NFock= 4 Conv=0.83D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000011880 -0.000010051 -0.000004772 2 6 -0.000009870 0.000009886 -0.000002486 3 6 0.000000897 0.000001351 0.000000184 4 6 0.000000192 -0.000001698 -0.000000767 5 1 0.000012347 0.000009803 0.000006960 6 1 0.000010257 -0.000009196 0.000005177 7 1 0.000000116 -0.000001446 -0.000000013 8 1 0.000000082 0.000001548 0.000000011 9 6 -0.000009775 0.000000331 0.000010210 10 6 0.000000071 -0.000000396 -0.000002121 11 6 -0.000000129 0.000000367 -0.000002479 12 1 -0.000000456 -0.000000116 0.000002743 13 1 -0.000000049 0.000000043 0.000000127 14 1 -0.000000187 -0.000000105 0.000000054 15 1 -0.000002736 0.000000172 0.000000461 16 8 0.000002350 0.000002184 -0.000004906 17 8 0.000003012 -0.000001110 -0.000008317 18 6 0.000002832 -0.000000249 0.000000719 19 1 -0.000000256 -0.000000235 -0.000000253 20 1 0.000000718 -0.000000254 -0.000000264 21 6 0.000002172 -0.000001098 0.000000300 22 1 0.000000621 0.000000188 -0.000000314 23 1 -0.000000331 0.000000082 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012347 RMS 0.000004418 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 = 0.0000367080 Magnitude of analytic gradient = 0.0000366995 Magnitude of difference = 0.0000002551 Angle between gradients (degrees)= 0.3979 Pt 71 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 73 Maximum DWI gradient std dev = 0.892356193 at pt 853 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 -2.044197 -0.601484 -0.702369 2 6 0 -2.020912 0.738701 -0.635716 3 6 0 -0.792773 1.315784 0.044151 4 6 0 -0.837944 -1.285357 -0.085247 5 1 0 -2.828793 -1.204761 -1.129981 6 1 0 -2.783396 1.408241 -1.000029 7 1 0 -0.798920 2.422046 0.087648 8 1 0 -0.882472 -2.389597 -0.151700 9 6 0 2.265688 -0.059085 0.394101 10 6 0 0.395389 -0.743894 -0.859778 11 6 0 0.422454 0.811440 -0.782315 12 1 0 3.325390 -0.062880 0.101269 13 1 0 0.442647 -1.146289 -1.889756 14 1 0 0.485567 1.312265 -1.767300 15 1 0 2.072531 -0.109645 1.474900 16 8 0 1.635978 -1.174927 -0.260013 17 8 0 1.676126 1.137442 -0.144649 18 6 0 -0.727331 0.712628 1.471249 19 1 0 0.189940 1.066935 1.974879 20 1 0 -1.577133 1.085369 2.068596 21 6 0 -0.754071 -0.829387 1.394533 22 1 0 -1.617263 -1.229942 1.953445 23 1 0 0.149542 -1.263429 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408168 1.517752 0.000000 4 C 1.517751 2.408161 2.604749 0.000000 5 H 1.078139 2.161946 3.446318 2.249765 0.000000 6 H 2.161946 1.078141 2.249764 3.446313 2.616625 7 H 3.364011 2.202310 1.107133 3.711637 4.330904 8 H 2.202315 3.364010 3.711637 1.107133 2.479724 9 C 4.480129 4.480170 3.371486 3.371357 5.439589 10 C 2.448804 2.843730 2.543834 1.553767 3.268142 11 C 2.843785 2.448840 1.553765 2.543829 3.841424 12 H 5.456042 5.456063 4.343184 4.343108 6.379171 13 H 2.809109 3.345882 3.365719 2.217094 3.359016 14 H 3.346076 2.809252 2.217098 3.365802 4.210294 15 H 4.682932 4.683019 3.505546 3.505313 5.657530 16 O 3.750760 4.144390 3.492133 2.482544 4.548836 17 O 4.144360 3.750764 2.482521 3.491995 5.172145 18 C 2.861056 2.472516 1.550705 2.535125 3.854726 19 H 3.865572 3.436686 2.180679 3.291495 4.890143 20 H 3.277479 2.762322 2.183275 3.287215 4.128225 21 C 2.472522 2.861066 2.535112 1.550707 3.289156 22 H 2.762351 3.277537 3.287234 2.183271 3.312998 23 H 3.436691 3.865564 3.291454 2.180683 4.219884 6 7 8 9 10 6 H 0.000000 7 H 2.479714 0.000000 8 H 4.330905 4.818316 0.000000 9 C 5.439659 3.954965 3.954756 0.000000 10 C 3.841357 3.513853 2.200600 2.353549 0.000000 11 C 3.268186 2.200600 3.513850 2.353568 1.557497 12 H 6.379210 4.815078 4.814946 1.099424 3.157894 13 H 4.210058 4.264343 2.514477 3.117930 1.106801 14 H 3.359172 2.514429 4.264443 3.117866 2.249338 15 H 5.657674 4.071751 4.071369 1.099087 2.943773 16 O 5.172160 4.357501 2.798168 1.438577 1.443803 17 O 4.548883 2.798217 4.357347 1.438580 2.385607 18 C 3.289148 2.200361 3.504544 3.273217 2.969114 19 H 4.219869 2.525037 4.197620 2.841745 3.369954 20 H 3.312971 2.513260 4.181825 4.345226 3.976484 21 C 3.854746 3.504537 2.200358 3.273099 2.531894 22 H 4.128303 4.181854 2.513235 4.345086 3.493026 23 H 4.890144 4.197582 2.525051 2.841514 2.778786 11 12 13 14 15 11 C 0.000000 12 H 3.157878 0.000000 13 H 2.249341 3.667173 0.000000 14 H 1.106800 3.667038 2.461976 0.000000 15 H 2.943836 1.859760 3.879698 3.879709 0.000000 16 O 2.385601 2.054577 2.020129 3.127537 2.082145 17 O 1.443811 2.054586 3.127666 2.020146 2.082139 18 C 2.531860 4.347735 4.015068 3.509827 2.918110 19 H 2.778751 3.823342 4.460675 3.761847 2.275625 20 H 3.493004 5.405885 4.972762 4.361229 3.885947 21 C 2.969039 4.347651 3.509859 4.015043 2.917904 22 H 3.976439 5.405775 4.361241 4.972792 3.885698 23 H 3.369817 3.823173 3.761937 4.460556 2.275208 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485019 2.927148 0.000000 19 H 3.480189 2.589618 1.104790 0.000000 20 H 4.566776 3.935081 1.103596 1.769653 0.000000 21 C 2.927329 3.484732 1.544154 2.196360 2.190454 22 H 3.935225 4.566499 2.190450 2.922685 2.318521 23 H 2.589823 3.479787 2.196359 2.333597 2.922709 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104789 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948982 1.1847912 1.0820689 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1729976097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585331 A.U. after 5 cycles NFock= 4 Conv=0.71D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000011365 0.000010026 0.000007941 2 6 0.000010685 -0.000010047 0.000007237 3 6 0.000001941 -0.000001767 0.000000442 4 6 0.000001542 0.000001453 -0.000000095 5 1 -0.000011885 -0.000009261 -0.000006171 6 1 -0.000010963 0.000009828 -0.000004839 7 1 0.000000159 0.000001463 0.000000141 8 1 0.000000025 -0.000001522 -0.000000132 9 6 -0.000009932 0.000000321 0.000010372 10 6 -0.000000062 -0.000000023 -0.000001617 11 6 -0.000000274 -0.000000047 -0.000002017 12 1 -0.000000178 -0.000000121 0.000002695 13 1 -0.000000024 -0.000000173 -0.000000391 14 1 -0.000000155 0.000000154 -0.000000433 15 1 -0.000002770 0.000000165 0.000000634 16 8 0.000002209 0.000002121 -0.000005023 17 8 0.000002885 -0.000001018 -0.000008472 18 6 0.000002629 -0.000001014 -0.000000528 19 1 0.000000707 0.000000137 0.000000248 20 1 -0.000000200 0.000000133 0.000000388 21 6 0.000001994 -0.000000213 -0.000000866 22 1 -0.000000302 -0.000000227 0.000000294 23 1 0.000000604 -0.000000369 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011885 RMS 0.000004570 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 = 0.0000379114 Magnitude of analytic gradient = 0.0000379586 Magnitude of difference = 0.0000002143 Angle between gradients (degrees)= 0.3157 Pt 71 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.892038016 at pt 213 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 -2.044198 -0.601484 -0.702367 2 6 0 -2.020913 0.738701 -0.635714 3 6 0 -0.792773 1.315784 0.044152 4 6 0 -0.837944 -1.285357 -0.085247 5 1 0 -2.828793 -1.204759 -1.129974 6 1 0 -2.783401 1.408243 -1.000024 7 1 0 -0.798920 2.422046 0.087648 8 1 0 -0.882472 -2.389596 -0.151700 9 6 0 2.265686 -0.059085 0.394102 10 6 0 0.395389 -0.743894 -0.859779 11 6 0 0.422453 0.811440 -0.782316 12 1 0 3.325389 -0.062881 0.101274 13 1 0 0.442646 -1.146289 -1.889756 14 1 0 0.485566 1.312265 -1.767301 15 1 0 2.072524 -0.109644 1.474900 16 8 0 1.635978 -1.174927 -0.260015 17 8 0 1.676126 1.137442 -0.144652 18 6 0 -0.727329 0.712628 1.471249 19 1 0 0.189942 1.066934 1.974879 20 1 0 -1.577131 1.085369 2.068597 21 6 0 -0.754070 -0.829388 1.394533 22 1 0 -1.617261 -1.229942 1.953446 23 1 0 0.149543 -1.263430 1.858915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408168 1.517752 0.000000 4 C 1.517751 2.408161 2.604749 0.000000 5 H 1.078136 2.161944 3.446315 2.249763 0.000000 6 H 2.161949 1.078145 2.249767 3.446317 2.616625 7 H 3.364012 2.202310 1.107134 3.711637 4.330901 8 H 2.202314 3.364010 3.711637 1.107133 2.479723 9 C 4.480128 4.480169 3.371483 3.371356 5.439586 10 C 2.448804 2.843731 2.543834 1.553766 3.268142 11 C 2.843785 2.448841 1.553765 2.543829 3.841423 12 H 5.456043 5.456064 4.343183 4.343107 6.379171 13 H 2.809110 3.345883 3.365719 2.217094 3.359018 14 H 3.346076 2.809253 2.217098 3.365802 4.210293 15 H 4.682927 4.683013 3.505540 3.505309 5.657523 16 O 3.750761 4.144390 3.492132 2.482545 4.548835 17 O 4.144361 3.750765 2.482522 3.491996 5.172143 18 C 2.861056 2.472515 1.550706 2.535125 3.854723 19 H 3.865572 3.436686 2.180679 3.291495 4.890139 20 H 3.277479 2.762321 2.183275 3.287215 4.128220 21 C 2.472522 2.861066 2.535112 1.550707 3.289152 22 H 2.762350 3.277535 3.287234 2.183272 3.312993 23 H 3.436691 3.865563 3.291454 2.180683 4.219880 6 7 8 9 10 6 H 0.000000 7 H 2.479716 0.000000 8 H 4.330908 4.818316 0.000000 9 C 5.439661 3.954963 3.954754 0.000000 10 C 3.841362 3.513853 2.200600 2.353549 0.000000 11 C 3.268191 2.200600 3.513850 2.353567 1.557497 12 H 6.379214 4.815077 4.814945 1.099424 3.157896 13 H 4.210064 4.264344 2.514476 3.117931 1.106801 14 H 3.359177 2.514429 4.264443 3.117867 2.249338 15 H 5.657671 4.071745 4.071366 1.099088 2.943770 16 O 5.172165 4.357500 2.798168 1.438577 1.443803 17 O 4.548887 2.798218 4.357348 1.438580 2.385607 18 C 3.289149 2.200361 3.504544 3.273213 2.969114 19 H 4.219870 2.525037 4.197620 2.841741 3.369954 20 H 3.312969 2.513260 4.181825 4.345222 3.976484 21 C 3.854747 3.504537 2.200358 3.273096 2.531894 22 H 4.128303 4.181854 2.513235 4.345083 3.493026 23 H 4.890146 4.197583 2.525051 2.841512 2.778787 11 12 13 14 15 11 C 0.000000 12 H 3.157880 0.000000 13 H 2.249341 3.667176 0.000000 14 H 1.106800 3.667042 2.461976 0.000000 15 H 2.943833 1.859760 3.879697 3.879708 0.000000 16 O 2.385601 2.054577 2.020128 3.127537 2.082146 17 O 1.443811 2.054586 3.127666 2.020146 2.082139 18 C 2.531861 4.347732 4.015068 3.509827 2.918102 19 H 2.778752 3.823338 4.460675 3.761847 2.275617 20 H 3.493005 5.405881 4.972762 4.361229 3.885939 21 C 2.969039 4.347648 3.509859 4.015043 2.917898 22 H 3.976439 5.405772 4.361241 4.972792 3.885691 23 H 3.369817 3.823169 3.761937 4.460557 2.275203 16 17 18 19 20 16 O 0.000000 17 O 2.315593 0.000000 18 C 3.485019 2.927149 0.000000 19 H 3.480188 2.589619 1.104790 0.000000 20 H 4.566776 3.935082 1.103596 1.769653 0.000000 21 C 2.927329 3.484733 1.544154 2.196360 2.190453 22 H 3.935225 4.566501 2.190450 2.922685 2.318521 23 H 2.589823 3.479788 2.196359 2.333597 2.922709 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104789 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948983 1.1847914 1.0820691 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1730084423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585565 A.U. after 5 cycles NFock= 4 Conv=0.32D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000012251 0.000010921 0.000008529 2 6 0.000009581 -0.000008900 0.000006796 3 6 0.000001821 -0.000001678 0.000000419 4 6 0.000001615 0.000001505 -0.000000001 5 1 -0.000012940 -0.000010131 -0.000006859 6 1 -0.000009633 0.000008682 -0.000004324 7 1 0.000000155 0.000001361 0.000000134 8 1 0.000000022 -0.000001593 -0.000000134 9 6 -0.000009881 0.000000329 0.000010305 10 6 -0.000000070 -0.000000021 -0.000001627 11 6 -0.000000248 -0.000000037 -0.000002045 12 1 -0.000000287 -0.000000116 0.000002703 13 1 -0.000000032 -0.000000169 -0.000000395 14 1 -0.000000162 0.000000146 -0.000000425 15 1 -0.000002747 0.000000172 0.000000531 16 8 0.000002219 0.000002157 -0.000004968 17 8 0.000002881 -0.000001075 -0.000008375 18 6 0.000002630 -0.000001008 -0.000000516 19 1 0.000000713 0.000000136 0.000000250 20 1 -0.000000196 0.000000132 0.000000386 21 6 0.000002004 -0.000000230 -0.000000856 22 1 -0.000000291 -0.000000224 0.000000287 23 1 0.000000593 -0.000000358 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012940 RMS 0.000004558 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 = 0.0000378869 Magnitude of analytic gradient = 0.0000378653 Magnitude of difference = 0.0000000887 Angle between gradients (degrees)= 0.1301 Pt 71 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.892267067 at pt 853 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 -2.044198 -0.601484 -0.702368 2 6 0 -2.020913 0.738701 -0.635715 3 6 0 -0.792773 1.315784 0.044151 4 6 0 -0.837944 -1.285357 -0.085247 5 1 0 -2.828795 -1.204761 -1.129977 6 1 0 -2.783398 1.408241 -1.000025 7 1 0 -0.798920 2.422046 0.087648 8 1 0 -0.882472 -2.389597 -0.151699 9 6 0 2.265690 -0.059085 0.394098 10 6 0 0.395389 -0.743894 -0.859778 11 6 0 0.422453 0.811440 -0.782315 12 1 0 3.325390 -0.062880 0.101262 13 1 0 0.442646 -1.146289 -1.889756 14 1 0 0.485567 1.312265 -1.767301 15 1 0 2.072537 -0.109645 1.474898 16 8 0 1.635977 -1.174927 -0.260013 17 8 0 1.676125 1.137443 -0.144649 18 6 0 -0.727330 0.712628 1.471249 19 1 0 0.189940 1.066935 1.974879 20 1 0 -1.577133 1.085369 2.068597 21 6 0 -0.754071 -0.829387 1.394533 22 1 0 -1.617262 -1.229942 1.953446 23 1 0 0.149542 -1.263429 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408168 1.517752 0.000000 4 C 1.517751 2.408161 2.604749 0.000000 5 H 1.078139 2.161946 3.446318 2.249765 0.000000 6 H 2.161946 1.078141 2.249764 3.446313 2.616625 7 H 3.364011 2.202310 1.107133 3.711637 4.330904 8 H 2.202315 3.364010 3.711637 1.107133 2.479725 9 C 4.480130 4.480172 3.371487 3.371358 5.439591 10 C 2.448804 2.843731 2.543834 1.553766 3.268144 11 C 2.843785 2.448841 1.553765 2.543828 3.841425 12 H 5.456042 5.456063 4.343184 4.343108 6.379172 13 H 2.809109 3.345882 3.365719 2.217094 3.359019 14 H 3.346076 2.809253 2.217098 3.365802 4.210296 15 H 4.682937 4.683023 3.505550 3.505317 5.657535 16 O 3.750760 4.144390 3.492133 2.482544 4.548837 17 O 4.144360 3.750764 2.482521 3.491995 5.172146 18 C 2.861056 2.472516 1.550705 2.535125 3.854726 19 H 3.865572 3.436686 2.180679 3.291495 4.890142 20 H 3.277479 2.762322 2.183275 3.287215 4.128223 21 C 2.472522 2.861066 2.535112 1.550707 3.289154 22 H 2.762351 3.277536 3.287235 2.183272 3.312996 23 H 3.436690 3.865564 3.291454 2.180683 4.219883 6 7 8 9 10 6 H 0.000000 7 H 2.479714 0.000000 8 H 4.330905 4.818316 0.000000 9 C 5.439661 3.954966 3.954757 0.000000 10 C 3.841358 3.513853 2.200600 2.353549 0.000000 11 C 3.268188 2.200600 3.513850 2.353568 1.557497 12 H 6.379210 4.815079 4.814946 1.099424 3.157893 13 H 4.210059 4.264343 2.514477 3.117930 1.106801 14 H 3.359174 2.514429 4.264443 3.117865 2.249338 15 H 5.657678 4.071755 4.071373 1.099087 2.943775 16 O 5.172161 4.357501 2.798167 1.438577 1.443803 17 O 4.548884 2.798217 4.357347 1.438580 2.385608 18 C 3.289147 2.200361 3.504544 3.273219 2.969114 19 H 4.219867 2.525037 4.197620 2.841747 3.369954 20 H 3.312968 2.513260 4.181825 4.345228 3.976484 21 C 3.854745 3.504537 2.200358 3.273101 2.531893 22 H 4.128301 4.181854 2.513235 4.345088 3.493026 23 H 4.890143 4.197582 2.525051 2.841516 2.778786 11 12 13 14 15 11 C 0.000000 12 H 3.157877 0.000000 13 H 2.249341 3.667170 0.000000 14 H 1.106800 3.667035 2.461976 0.000000 15 H 2.943838 1.859759 3.879699 3.879710 0.000000 16 O 2.385602 2.054577 2.020129 3.127537 2.082145 17 O 1.443811 2.054586 3.127666 2.020146 2.082138 18 C 2.531860 4.347738 4.015068 3.509827 2.918116 19 H 2.778751 3.823345 4.460675 3.761846 2.275629 20 H 3.493004 5.405887 4.972762 4.361229 3.885952 21 C 2.969039 4.347653 3.509859 4.015043 2.917910 22 H 3.976439 5.405778 4.361240 4.972792 3.885703 23 H 3.369816 3.823176 3.761937 4.460555 2.275213 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485019 2.927147 0.000000 19 H 3.480189 2.589617 1.104790 0.000000 20 H 4.566776 3.935080 1.103596 1.769653 0.000000 21 C 2.927328 3.484732 1.544154 2.196360 2.190454 22 H 3.935225 4.566499 2.190450 2.922685 2.318521 23 H 2.589822 3.479786 2.196359 2.333597 2.922709 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104789 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948986 1.1847910 1.0820685 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1729854789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585196 A.U. after 5 cycles NFock= 4 Conv=0.33D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000011268 0.000009971 0.000007992 2 6 0.000010695 -0.000010097 0.000007333 3 6 0.000001941 -0.000001771 0.000000460 4 6 0.000001528 0.000001451 -0.000000076 5 1 -0.000011770 -0.000009204 -0.000006208 6 1 -0.000010967 0.000009870 -0.000004938 7 1 0.000000159 0.000001466 0.000000141 8 1 0.000000024 -0.000001516 -0.000000132 9 6 -0.000009958 0.000000314 0.000010395 10 6 -0.000000069 -0.000000025 -0.000001632 11 6 -0.000000277 -0.000000045 -0.000002037 12 1 -0.000000162 -0.000000121 0.000002696 13 1 -0.000000028 -0.000000171 -0.000000391 14 1 -0.000000157 0.000000154 -0.000000434 15 1 -0.000002782 0.000000162 0.000000656 16 8 0.000002202 0.000002118 -0.000005062 17 8 0.000002870 -0.000000999 -0.000008499 18 6 0.000002649 -0.000001013 -0.000000523 19 1 0.000000710 0.000000136 0.000000246 20 1 -0.000000198 0.000000134 0.000000388 21 6 0.000002015 -0.000000218 -0.000000863 22 1 -0.000000300 -0.000000228 0.000000293 23 1 0.000000606 -0.000000367 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011770 RMS 0.000004571 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 = 0.0000379487 Magnitude of analytic gradient = 0.0000379685 Magnitude of difference = 0.0000001576 Angle between gradients (degrees)= 0.2359 Pt 71 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.891884359 at pt 213 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 -2.044198 -0.601484 -0.702367 2 6 0 -2.020913 0.738701 -0.635714 3 6 0 -0.792773 1.315784 0.044152 4 6 0 -0.837944 -1.285357 -0.085247 5 1 0 -2.828795 -1.204761 -1.129976 6 1 0 -2.783398 1.408241 -1.000023 7 1 0 -0.798920 2.422046 0.087648 8 1 0 -0.882472 -2.389597 -0.151700 9 6 0 2.265687 -0.059085 0.394101 10 6 0 0.395389 -0.743894 -0.859778 11 6 0 0.422453 0.811440 -0.782316 12 1 0 3.325390 -0.062881 0.101271 13 1 0 0.442646 -1.146289 -1.889756 14 1 0 0.485566 1.312265 -1.767301 15 1 0 2.072528 -0.109644 1.474900 16 8 0 1.635978 -1.174927 -0.260014 17 8 0 1.676126 1.137442 -0.144651 18 6 0 -0.727329 0.712628 1.471249 19 1 0 0.189941 1.066935 1.974879 20 1 0 -1.577132 1.085369 2.068597 21 6 0 -0.754070 -0.829388 1.394533 22 1 0 -1.617262 -1.229942 1.953446 23 1 0 0.149543 -1.263429 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408168 1.517752 0.000000 4 C 1.517751 2.408161 2.604749 0.000000 5 H 1.078139 2.161946 3.446318 2.249765 0.000000 6 H 2.161946 1.078141 2.249764 3.446313 2.616625 7 H 3.364011 2.202310 1.107133 3.711637 4.330904 8 H 2.202315 3.364010 3.711637 1.107133 2.479724 9 C 4.480128 4.480170 3.371484 3.371356 5.439589 10 C 2.448804 2.843731 2.543834 1.553766 3.268144 11 C 2.843785 2.448841 1.553765 2.543829 3.841425 12 H 5.456042 5.456064 4.343183 4.343108 6.379173 13 H 2.809110 3.345883 3.365719 2.217094 3.359019 14 H 3.346076 2.809253 2.217098 3.365802 4.210296 15 H 4.682930 4.683016 3.505543 3.505311 5.657528 16 O 3.750761 4.144390 3.492132 2.482544 4.548837 17 O 4.144360 3.750765 2.482522 3.491996 5.172146 18 C 2.861056 2.472515 1.550706 2.535125 3.854725 19 H 3.865572 3.436686 2.180679 3.291495 4.890142 20 H 3.277479 2.762321 2.183275 3.287215 4.128223 21 C 2.472522 2.861066 2.535112 1.550707 3.289154 22 H 2.762350 3.277536 3.287234 2.183272 3.312995 23 H 3.436690 3.865564 3.291454 2.180683 4.219883 6 7 8 9 10 6 H 0.000000 7 H 2.479714 0.000000 8 H 4.330905 4.818316 0.000000 9 C 5.439659 3.954964 3.954755 0.000000 10 C 3.841359 3.513853 2.200600 2.353549 0.000000 11 C 3.268188 2.200600 3.513850 2.353567 1.557497 12 H 6.379211 4.815078 4.814946 1.099424 3.157895 13 H 4.210060 4.264343 2.514476 3.117931 1.106801 14 H 3.359175 2.514429 4.264443 3.117866 2.249338 15 H 5.657671 4.071748 4.071367 1.099088 2.943772 16 O 5.172161 4.357500 2.798168 1.438577 1.443803 17 O 4.548885 2.798218 4.357347 1.438580 2.385607 18 C 3.289146 2.200361 3.504544 3.273215 2.969114 19 H 4.219867 2.525037 4.197620 2.841743 3.369954 20 H 3.312968 2.513260 4.181825 4.345224 3.976484 21 C 3.854745 3.504537 2.200358 3.273097 2.531894 22 H 4.128301 4.181854 2.513235 4.345084 3.493026 23 H 4.890143 4.197582 2.525051 2.841513 2.778786 11 12 13 14 15 11 C 0.000000 12 H 3.157879 0.000000 13 H 2.249341 3.667175 0.000000 14 H 1.106800 3.667040 2.461976 0.000000 15 H 2.943835 1.859760 3.879698 3.879709 0.000000 16 O 2.385601 2.054577 2.020128 3.127537 2.082146 17 O 1.443811 2.054586 3.127666 2.020146 2.082139 18 C 2.531860 4.347733 4.015068 3.509827 2.918106 19 H 2.778752 3.823340 4.460675 3.761847 2.275621 20 H 3.493005 5.405883 4.972762 4.361229 3.885943 21 C 2.969039 4.347649 3.509859 4.015043 2.917901 22 H 3.976439 5.405774 4.361241 4.972792 3.885694 23 H 3.369817 3.823171 3.761937 4.460556 2.275205 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485019 2.927148 0.000000 19 H 3.480189 2.589618 1.104790 0.000000 20 H 4.566776 3.935081 1.103596 1.769653 0.000000 21 C 2.927329 3.484733 1.544154 2.196360 2.190453 22 H 3.935225 4.566500 2.190450 2.922685 2.318521 23 H 2.589823 3.479787 2.196359 2.333597 2.922709 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104789 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948984 1.1847913 1.0820690 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1730014989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585458 A.U. after 4 cycles NFock= 3 Conv=0.98D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000011316 0.000010016 0.000008015 2 6 0.000010654 -0.000010050 0.000007302 3 6 0.000001934 -0.000001765 0.000000470 4 6 0.000001528 0.000001449 -0.000000062 5 1 -0.000011823 -0.000009248 -0.000006243 6 1 -0.000010908 0.000009824 -0.000004927 7 1 0.000000158 0.000001463 0.000000140 8 1 0.000000023 -0.000001519 -0.000000131 9 6 -0.000009896 0.000000328 0.000010312 10 6 -0.000000054 -0.000000022 -0.000001640 11 6 -0.000000255 -0.000000043 -0.000002046 12 1 -0.000000306 -0.000000118 0.000002713 13 1 -0.000000034 -0.000000166 -0.000000393 14 1 -0.000000164 0.000000148 -0.000000436 15 1 -0.000002751 0.000000172 0.000000511 16 8 0.000002227 0.000002169 -0.000004952 17 8 0.000002892 -0.000001084 -0.000008371 18 6 0.000002635 -0.000001011 -0.000000525 19 1 0.000000712 0.000000136 0.000000249 20 1 -0.000000200 0.000000134 0.000000388 21 6 0.000002003 -0.000000219 -0.000000862 22 1 -0.000000301 -0.000000228 0.000000294 23 1 0.000000609 -0.000000365 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011823 RMS 0.000004562 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 = 0.0000379201 Magnitude of analytic gradient = 0.0000378946 Magnitude of difference = 0.0000001279 Angle between gradients (degrees)= 0.1895 Pt 71 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.892173954 at pt 853 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 -2.044198 -0.601484 -0.702368 2 6 0 -2.020913 0.738701 -0.635715 3 6 0 -0.792773 1.315784 0.044151 4 6 0 -0.837944 -1.285357 -0.085247 5 1 0 -2.828796 -1.204762 -1.129977 6 1 0 -2.783397 1.408240 -1.000024 7 1 0 -0.798920 2.422046 0.087648 8 1 0 -0.882472 -2.389597 -0.151700 9 6 0 2.265689 -0.059085 0.394099 10 6 0 0.395389 -0.743894 -0.859778 11 6 0 0.422453 0.811440 -0.782315 12 1 0 3.325390 -0.062880 0.101266 13 1 0 0.442646 -1.146289 -1.889756 14 1 0 0.485567 1.312265 -1.767301 15 1 0 2.072533 -0.109644 1.474899 16 8 0 1.635977 -1.174927 -0.260014 17 8 0 1.676126 1.137443 -0.144650 18 6 0 -0.727330 0.712628 1.471249 19 1 0 0.189941 1.066935 1.974879 20 1 0 -1.577132 1.085369 2.068597 21 6 0 -0.754070 -0.829388 1.394533 22 1 0 -1.617262 -1.229942 1.953446 23 1 0 0.149543 -1.263429 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408168 1.517752 0.000000 4 C 1.517751 2.408161 2.604749 0.000000 5 H 1.078141 2.161947 3.446319 2.249766 0.000000 6 H 2.161945 1.078140 2.249763 3.446312 2.616625 7 H 3.364011 2.202310 1.107133 3.711637 4.330905 8 H 2.202315 3.364010 3.711637 1.107133 2.479725 9 C 4.480129 4.480171 3.371486 3.371357 5.439591 10 C 2.448804 2.843731 2.543834 1.553766 3.268145 11 C 2.843785 2.448841 1.553765 2.543828 3.841426 12 H 5.456042 5.456064 4.343184 4.343108 6.379173 13 H 2.809110 3.345882 3.365719 2.217094 3.359020 14 H 3.346076 2.809253 2.217098 3.365802 4.210297 15 H 4.682933 4.683020 3.505547 3.505314 5.657533 16 O 3.750760 4.144390 3.492132 2.482544 4.548838 17 O 4.144360 3.750764 2.482521 3.491995 5.172147 18 C 2.861056 2.472516 1.550706 2.535125 3.854726 19 H 3.865572 3.436686 2.180679 3.291495 4.890143 20 H 3.277479 2.762322 2.183275 3.287215 4.128224 21 C 2.472522 2.861066 2.535112 1.550707 3.289155 22 H 2.762351 3.277536 3.287235 2.183272 3.312996 23 H 3.436690 3.865564 3.291454 2.180683 4.219884 6 7 8 9 10 6 H 0.000000 7 H 2.479714 0.000000 8 H 4.330904 4.818316 0.000000 9 C 5.439659 3.954965 3.954756 0.000000 10 C 3.841358 3.513853 2.200600 2.353549 0.000000 11 C 3.268187 2.200600 3.513850 2.353568 1.557497 12 H 6.379210 4.815078 4.814946 1.099424 3.157894 13 H 4.210059 4.264343 2.514477 3.117930 1.106801 14 H 3.359174 2.514429 4.264443 3.117866 2.249338 15 H 5.657674 4.071752 4.071370 1.099087 2.943773 16 O 5.172160 4.357500 2.798167 1.438577 1.443803 17 O 4.548883 2.798217 4.357347 1.438580 2.385608 18 C 3.289146 2.200361 3.504544 3.273217 2.969114 19 H 4.219867 2.525037 4.197620 2.841745 3.369954 20 H 3.312967 2.513260 4.181825 4.345226 3.976484 21 C 3.854744 3.504537 2.200358 3.273099 2.531894 22 H 4.128300 4.181854 2.513235 4.345086 3.493026 23 H 4.890142 4.197582 2.525051 2.841514 2.778786 11 12 13 14 15 11 C 0.000000 12 H 3.157878 0.000000 13 H 2.249341 3.667172 0.000000 14 H 1.106800 3.667037 2.461976 0.000000 15 H 2.943836 1.859760 3.879699 3.879710 0.000000 16 O 2.385602 2.054577 2.020129 3.127537 2.082145 17 O 1.443811 2.054586 3.127666 2.020146 2.082139 18 C 2.531860 4.347736 4.015068 3.509827 2.918112 19 H 2.778751 3.823343 4.460675 3.761847 2.275626 20 H 3.493004 5.405885 4.972762 4.361229 3.885948 21 C 2.969039 4.347651 3.509859 4.015043 2.917906 22 H 3.976439 5.405776 4.361241 4.972792 3.885699 23 H 3.369816 3.823173 3.761937 4.460556 2.275209 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485019 2.927148 0.000000 19 H 3.480189 2.589617 1.104790 0.000000 20 H 4.566776 3.935080 1.103596 1.769653 0.000000 21 C 2.927328 3.484732 1.544154 2.196360 2.190454 22 H 3.935225 4.566499 2.190450 2.922685 2.318521 23 H 2.589823 3.479786 2.196359 2.333597 2.922709 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104789 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948985 1.1847912 1.0820688 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1729953435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585313 A.U. after 4 cycles NFock= 3 Conv=0.57D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000010937 0.000009652 0.000007801 2 6 0.000011020 -0.000010449 0.000007485 3 6 0.000001966 -0.000001797 0.000000478 4 6 0.000001490 0.000001431 -0.000000099 5 1 -0.000011377 -0.000008893 -0.000005989 6 1 -0.000011354 0.000010219 -0.000005128 7 1 0.000000159 0.000001496 0.000000142 8 1 0.000000024 -0.000001487 -0.000000131 9 6 -0.000009931 0.000000323 0.000010377 10 6 -0.000000069 -0.000000025 -0.000001619 11 6 -0.000000279 -0.000000046 -0.000002021 12 1 -0.000000213 -0.000000119 0.000002699 13 1 -0.000000025 -0.000000172 -0.000000388 14 1 -0.000000154 0.000000156 -0.000000433 15 1 -0.000002768 0.000000165 0.000000608 16 8 0.000002219 0.000002136 -0.000005044 17 8 0.000002889 -0.000001036 -0.000008474 18 6 0.000002641 -0.000001010 -0.000000526 19 1 0.000000708 0.000000135 0.000000246 20 1 -0.000000198 0.000000134 0.000000388 21 6 0.000002007 -0.000000216 -0.000000863 22 1 -0.000000303 -0.000000228 0.000000294 23 1 0.000000610 -0.000000368 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011377 RMS 0.000004569 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 = 0.0000379256 Magnitude of analytic gradient = 0.0000379504 Magnitude of difference = 0.0000000904 Angle between gradients (degrees)= 0.1313 Pt 71 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.892002537 at pt 213 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 -2.044198 -0.601484 -0.702368 2 6 0 -2.020913 0.738701 -0.635715 3 6 0 -0.792773 1.315784 0.044152 4 6 0 -0.837944 -1.285357 -0.085247 5 1 0 -2.828795 -1.204761 -1.129976 6 1 0 -2.783398 1.408241 -1.000024 7 1 0 -0.798920 2.422046 0.087648 8 1 0 -0.882472 -2.389597 -0.151700 9 6 0 2.265689 -0.059085 0.394099 10 6 0 0.395389 -0.743894 -0.859778 11 6 0 0.422453 0.811440 -0.782315 12 1 0 3.325390 -0.062880 0.101266 13 1 0 0.442646 -1.146289 -1.889756 14 1 0 0.485566 1.312265 -1.767301 15 1 0 2.072533 -0.109645 1.474899 16 8 0 1.635977 -1.174927 -0.260014 17 8 0 1.676126 1.137443 -0.144650 18 6 0 -0.727330 0.712628 1.471249 19 1 0 0.189941 1.066935 1.974879 20 1 0 -1.577132 1.085369 2.068597 21 6 0 -0.754070 -0.829388 1.394533 22 1 0 -1.617262 -1.229942 1.953446 23 1 0 0.149543 -1.263429 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408168 1.517752 0.000000 4 C 1.517751 2.408161 2.604749 0.000000 5 H 1.078139 2.161946 3.446318 2.249765 0.000000 6 H 2.161946 1.078141 2.249764 3.446314 2.616625 7 H 3.364012 2.202310 1.107133 3.711637 4.330903 8 H 2.202315 3.364010 3.711637 1.107133 2.479724 9 C 4.480129 4.480171 3.371486 3.371357 5.439590 10 C 2.448804 2.843731 2.543834 1.553766 3.268144 11 C 2.843785 2.448841 1.553765 2.543828 3.841425 12 H 5.456042 5.456064 4.343184 4.343108 6.379172 13 H 2.809110 3.345882 3.365719 2.217094 3.359019 14 H 3.346076 2.809253 2.217098 3.365802 4.210296 15 H 4.682934 4.683020 3.505547 3.505314 5.657532 16 O 3.750761 4.144390 3.492133 2.482544 4.548837 17 O 4.144360 3.750765 2.482521 3.491996 5.172146 18 C 2.861056 2.472515 1.550705 2.535125 3.854725 19 H 3.865572 3.436686 2.180679 3.291495 4.890142 20 H 3.277479 2.762322 2.183275 3.287215 4.128223 21 C 2.472522 2.861066 2.535112 1.550707 3.289154 22 H 2.762350 3.277536 3.287235 2.183272 3.312995 23 H 3.436690 3.865564 3.291454 2.180683 4.219883 6 7 8 9 10 6 H 0.000000 7 H 2.479714 0.000000 8 H 4.330906 4.818316 0.000000 9 C 5.439660 3.954965 3.954756 0.000000 10 C 3.841359 3.513853 2.200600 2.353549 0.000000 11 C 3.268188 2.200600 3.513850 2.353568 1.557497 12 H 6.379211 4.815078 4.814946 1.099424 3.157894 13 H 4.210060 4.264343 2.514477 3.117930 1.106801 14 H 3.359175 2.514429 4.264443 3.117866 2.249338 15 H 5.657675 4.071752 4.071370 1.099087 2.943773 16 O 5.172162 4.357501 2.798167 1.438577 1.443803 17 O 4.548885 2.798217 4.357347 1.438580 2.385608 18 C 3.289147 2.200361 3.504544 3.273217 2.969114 19 H 4.219868 2.525037 4.197620 2.841745 3.369954 20 H 3.312968 2.513260 4.181825 4.345226 3.976484 21 C 3.854745 3.504537 2.200358 3.273099 2.531894 22 H 4.128301 4.181854 2.513235 4.345086 3.493026 23 H 4.890143 4.197582 2.525051 2.841515 2.778786 11 12 13 14 15 11 C 0.000000 12 H 3.157878 0.000000 13 H 2.249341 3.667173 0.000000 14 H 1.106800 3.667038 2.461976 0.000000 15 H 2.943837 1.859760 3.879699 3.879710 0.000000 16 O 2.385602 2.054577 2.020129 3.127537 2.082145 17 O 1.443811 2.054586 3.127666 2.020146 2.082139 18 C 2.531860 4.347736 4.015068 3.509827 2.918112 19 H 2.778751 3.823343 4.460675 3.761847 2.275626 20 H 3.493004 5.405885 4.972762 4.361229 3.885948 21 C 2.969039 4.347652 3.509859 4.015043 2.917906 22 H 3.976439 5.405776 4.361241 4.972792 3.885699 23 H 3.369816 3.823174 3.761937 4.460556 2.275210 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485019 2.927148 0.000000 19 H 3.480189 2.589618 1.104790 0.000000 20 H 4.566776 3.935081 1.103596 1.769653 0.000000 21 C 2.927329 3.484732 1.544154 2.196360 2.190454 22 H 3.935225 4.566500 2.190450 2.922685 2.318521 23 H 2.589823 3.479787 2.196359 2.333597 2.922709 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104789 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948985 1.1847911 1.0820687 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1729908127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585307 A.U. after 2 cycles NFock= 1 Conv=0.91D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000011437 0.000010109 0.000008110 2 6 0.000010520 -0.000009933 0.000007236 3 6 0.000001930 -0.000001763 0.000000468 4 6 0.000001520 0.000001453 -0.000000066 5 1 -0.000011941 -0.000009336 -0.000006302 6 1 -0.000010783 0.000009716 -0.000004873 7 1 0.000000158 0.000001453 0.000000140 8 1 0.000000024 -0.000001528 -0.000000132 9 6 -0.000009930 0.000000322 0.000010336 10 6 -0.000000055 -0.000000020 -0.000001661 11 6 -0.000000252 -0.000000041 -0.000002072 12 1 -0.000000247 -0.000000119 0.000002709 13 1 -0.000000030 -0.000000169 -0.000000392 14 1 -0.000000158 0.000000151 -0.000000433 15 1 -0.000002766 0.000000167 0.000000572 16 8 0.000002208 0.000002147 -0.000004985 17 8 0.000002871 -0.000001051 -0.000008390 18 6 0.000002645 -0.000001013 -0.000000523 19 1 0.000000712 0.000000138 0.000000246 20 1 -0.000000197 0.000000132 0.000000389 21 6 0.000002017 -0.000000221 -0.000000862 22 1 -0.000000293 -0.000000230 0.000000299 23 1 0.000000612 -0.000000363 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011941 RMS 0.000004565 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 = 0.0000379408 Magnitude of analytic gradient = 0.0000379161 Magnitude of difference = 0.0000001415 Angle between gradients (degrees)= 0.2105 Pt 71 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.892026570 at pt 213 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 -2.044195 -0.601481 -0.702365 2 6 0 -2.020910 0.738698 -0.635713 3 6 0 -0.792773 1.315784 0.044151 4 6 0 -0.837944 -1.285356 -0.085247 5 1 0 -2.828838 -1.204794 -1.129999 6 1 0 -2.783437 1.408276 -1.000043 7 1 0 -0.798920 2.422051 0.087648 8 1 0 -0.882472 -2.389602 -0.151700 9 6 0 2.265687 -0.059085 0.394100 10 6 0 0.395388 -0.743894 -0.859778 11 6 0 0.422453 0.811440 -0.782315 12 1 0 3.325390 -0.062881 0.101269 13 1 0 0.442646 -1.146289 -1.889757 14 1 0 0.485567 1.312266 -1.767302 15 1 0 2.072529 -0.109645 1.474900 16 8 0 1.635977 -1.174927 -0.260014 17 8 0 1.676126 1.137442 -0.144650 18 6 0 -0.727329 0.712628 1.471249 19 1 0 0.189943 1.066936 1.974880 20 1 0 -1.577134 1.085370 2.068598 21 6 0 -0.754069 -0.829387 1.394533 22 1 0 -1.617262 -1.229943 1.953448 23 1 0 0.149546 -1.263429 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408163 1.517750 0.000000 4 C 1.517749 2.408156 2.604748 0.000000 5 H 1.078203 2.161996 3.446375 2.249812 0.000000 6 H 2.161993 1.078202 2.249809 3.446368 2.616694 7 H 3.364012 2.202314 1.107139 3.711642 4.330963 8 H 2.202319 3.364011 3.711642 1.107139 2.479753 9 C 4.480124 4.480166 3.371485 3.371356 5.439643 10 C 2.448801 2.843727 2.543833 1.553766 3.268192 11 C 2.843781 2.448838 1.553765 2.543828 3.841481 12 H 5.456038 5.456060 4.343183 4.343107 6.379224 13 H 2.809109 3.345879 3.365719 2.217095 3.359056 14 H 3.346074 2.809252 2.217099 3.365803 4.210347 15 H 4.682926 4.683013 3.505545 3.505311 5.657583 16 O 3.750757 4.144386 3.492132 2.482544 4.548883 17 O 4.144356 3.750762 2.482521 3.491995 5.172203 18 C 2.861051 2.472512 1.550705 2.535124 3.854780 19 H 3.865569 3.436685 2.180680 3.291497 4.890201 20 H 3.277476 2.762321 2.183277 3.287216 4.128273 21 C 2.472518 2.861062 2.535111 1.550707 3.289203 22 H 2.762350 3.277535 3.287236 2.183273 3.313033 23 H 3.436689 3.865561 3.291455 2.180684 4.219931 6 7 8 9 10 6 H 0.000000 7 H 2.479742 0.000000 8 H 4.330962 4.818327 0.000000 9 C 5.439710 3.954968 3.954758 0.000000 10 C 3.841411 3.513858 2.200604 2.353549 0.000000 11 C 3.268234 2.200604 3.513855 2.353568 1.557497 12 H 6.379260 4.815081 4.814948 1.099424 3.157895 13 H 4.210107 4.264349 2.514480 3.117932 1.106802 14 H 3.359210 2.514432 4.264449 3.117867 2.249338 15 H 5.657723 4.071753 4.071371 1.099088 2.943772 16 O 5.172215 4.357505 2.798170 1.438577 1.443803 17 O 4.548928 2.798220 4.357352 1.438580 2.385607 18 C 3.289192 2.200365 3.504549 3.273216 2.969114 19 H 4.219913 2.525041 4.197627 2.841743 3.369955 20 H 3.313003 2.513264 4.181830 4.345227 3.976486 21 C 3.854797 3.504542 2.200362 3.273097 2.531893 22 H 4.128350 4.181860 2.513239 4.345085 3.493028 23 H 4.890199 4.197588 2.525054 2.841511 2.778786 11 12 13 14 15 11 C 0.000000 12 H 3.157879 0.000000 13 H 2.249342 3.667175 0.000000 14 H 1.106801 3.667040 2.461977 0.000000 15 H 2.943836 1.859760 3.879699 3.879710 0.000000 16 O 2.385601 2.054577 2.020129 3.127537 2.082146 17 O 1.443811 2.054586 3.127667 2.020147 2.082139 18 C 2.531860 4.347734 4.015069 3.509828 2.918108 19 H 2.778752 3.823340 4.460677 3.761848 2.275622 20 H 3.493006 5.405886 4.972765 4.361232 3.885946 21 C 2.969039 4.347649 3.509860 4.015044 2.917901 22 H 3.976441 5.405775 4.361243 4.972795 3.885696 23 H 3.369817 3.823169 3.761938 4.460557 2.275204 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485019 2.927147 0.000000 19 H 3.480190 2.589617 1.104793 0.000000 20 H 4.566778 3.935082 1.103599 1.769656 0.000000 21 C 2.927328 3.484731 1.544154 2.196361 2.190455 22 H 3.935227 4.566501 2.190452 2.922688 2.318522 23 H 2.589822 3.479785 2.196360 2.333599 2.922712 21 22 23 21 C 0.000000 22 H 1.103599 0.000000 23 H 1.104791 1.769652 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948973 1.1847908 1.0820684 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1726959443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585407 A.U. after 5 cycles NFock= 4 Conv=0.53D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000011473 -0.000009639 -0.000004585 2 6 -0.000010316 0.000010384 -0.000002661 3 6 0.000000856 0.000001394 0.000000142 4 6 0.000000270 -0.000001668 -0.000000753 5 1 0.000011828 0.000009396 0.000006689 6 1 0.000010794 -0.000009693 0.000005462 7 1 0.000000115 -0.000001489 -0.000000016 8 1 0.000000083 0.000001512 0.000000009 9 6 -0.000009810 0.000000325 0.000010275 10 6 0.000000056 -0.000000396 -0.000002096 11 6 -0.000000149 0.000000363 -0.000002448 12 1 -0.000000384 -0.000000119 0.000002737 13 1 -0.000000047 0.000000039 0.000000126 14 1 -0.000000187 -0.000000104 0.000000056 15 1 -0.000002755 0.000000170 0.000000532 16 8 0.000002351 0.000002155 -0.000004974 17 8 0.000003023 -0.000001066 -0.000008431 18 6 0.000002838 -0.000000250 0.000000721 19 1 -0.000000254 -0.000000237 -0.000000250 20 1 0.000000718 -0.000000252 -0.000000263 21 6 0.000002171 -0.000001097 0.000000302 22 1 0.000000617 0.000000193 -0.000000323 23 1 -0.000000344 0.000000079 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011828 RMS 0.000004426 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 = 0.0000367236 Magnitude of analytic gradient = 0.0000367622 Magnitude of difference = 0.0000001978 Angle between gradients (degrees)= 0.3025 Pt 71 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.892131757 at pt 853 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 -2.044194 -0.601481 -0.702367 2 6 0 -2.020909 0.738698 -0.635714 3 6 0 -0.792773 1.315784 0.044152 4 6 0 -0.837944 -1.285356 -0.085247 5 1 0 -2.828835 -1.204794 -1.130004 6 1 0 -2.783435 1.408276 -1.000046 7 1 0 -0.798920 2.422051 0.087648 8 1 0 -0.882472 -2.389602 -0.151700 9 6 0 2.265687 -0.059085 0.394102 10 6 0 0.395389 -0.743894 -0.859778 11 6 0 0.422454 0.811440 -0.782315 12 1 0 3.325390 -0.062881 0.101272 13 1 0 0.442647 -1.146289 -1.889757 14 1 0 0.485567 1.312266 -1.767302 15 1 0 2.072527 -0.109644 1.474901 16 8 0 1.635978 -1.174927 -0.260013 17 8 0 1.676126 1.137442 -0.144650 18 6 0 -0.727330 0.712628 1.471249 19 1 0 0.189942 1.066935 1.974880 20 1 0 -1.577134 1.085370 2.068598 21 6 0 -0.754071 -0.829388 1.394533 22 1 0 -1.617265 -1.229943 1.953446 23 1 0 0.149543 -1.263431 1.858917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408163 1.517750 0.000000 4 C 1.517749 2.408156 2.604749 0.000000 5 H 1.078203 2.161996 3.446375 2.249812 0.000000 6 H 2.161993 1.078202 2.249809 3.446368 2.616694 7 H 3.364012 2.202314 1.107139 3.711642 4.330962 8 H 2.202319 3.364011 3.711642 1.107139 2.479753 9 C 4.480124 4.480166 3.371484 3.371356 5.439642 10 C 2.448801 2.843726 2.543834 1.553766 3.268191 11 C 2.843780 2.448837 1.553765 2.543828 3.841479 12 H 5.456038 5.456060 4.343183 4.343108 6.379223 13 H 2.809108 3.345879 3.365719 2.217094 3.359054 14 H 3.346072 2.809251 2.217099 3.365803 4.210344 15 H 4.682926 4.683012 3.505543 3.505311 5.657582 16 O 3.750757 4.144386 3.492132 2.482544 4.548882 17 O 4.144356 3.750761 2.482522 3.491995 5.172201 18 C 2.861052 2.472513 1.550705 2.535124 3.854782 19 H 3.865569 3.436685 2.180680 3.291496 4.890201 20 H 3.277477 2.762322 2.183276 3.287217 4.128275 21 C 2.472519 2.861062 2.535111 1.550707 3.289203 22 H 2.762350 3.277534 3.287235 2.183273 3.313034 23 H 3.436689 3.865561 3.291455 2.180684 4.219931 6 7 8 9 10 6 H 0.000000 7 H 2.479742 0.000000 8 H 4.330962 4.818327 0.000000 9 C 5.439709 3.954967 3.954759 0.000000 10 C 3.841411 3.513858 2.200604 2.353549 0.000000 11 C 3.268233 2.200604 3.513855 2.353567 1.557497 12 H 6.379259 4.815081 4.814949 1.099424 3.157895 13 H 4.210107 4.264349 2.514480 3.117932 1.106802 14 H 3.359207 2.514432 4.264448 3.117867 2.249338 15 H 5.657722 4.071751 4.071371 1.099088 2.943771 16 O 5.172214 4.357505 2.798170 1.438577 1.443803 17 O 4.548928 2.798220 4.357352 1.438580 2.385607 18 C 3.289194 2.200364 3.504549 3.273215 2.969114 19 H 4.219914 2.525041 4.197626 2.841742 3.369955 20 H 3.313006 2.513264 4.181831 4.345226 3.976486 21 C 3.854798 3.504542 2.200362 3.273098 2.531893 22 H 4.128350 4.181860 2.513239 4.345087 3.493028 23 H 4.890199 4.197589 2.525054 2.841513 2.778787 11 12 13 14 15 11 C 0.000000 12 H 3.157879 0.000000 13 H 2.249342 3.667175 0.000000 14 H 1.106801 3.667041 2.461977 0.000000 15 H 2.943834 1.859760 3.879699 3.879710 0.000000 16 O 2.385601 2.054577 2.020129 3.127538 2.082146 17 O 1.443811 2.054586 3.127667 2.020147 2.082139 18 C 2.531860 4.347734 4.015068 3.509828 2.918106 19 H 2.778752 3.823339 4.460677 3.761849 2.275619 20 H 3.493006 5.405885 4.972765 4.361232 3.885944 21 C 2.969039 4.347650 3.509860 4.015044 2.917901 22 H 3.976441 5.405776 4.361243 4.972795 3.885697 23 H 3.369818 3.823171 3.761939 4.460559 2.275206 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485018 2.927149 0.000000 19 H 3.480188 2.589618 1.104793 0.000000 20 H 4.566778 3.935083 1.103599 1.769656 0.000000 21 C 2.927329 3.484733 1.544154 2.196361 2.190455 22 H 3.935228 4.566503 2.190452 2.922688 2.318522 23 H 2.589823 3.479789 2.196360 2.333599 2.922712 21 22 23 21 C 0.000000 22 H 1.103599 0.000000 23 H 1.104791 1.769652 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948969 1.1847908 1.0820685 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1726917589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585445 A.U. after 4 cycles NFock= 3 Conv=0.64D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000011324 -0.000009541 -0.000004533 2 6 -0.000010387 0.000010490 -0.000002832 3 6 0.000000867 0.000001397 0.000000128 4 6 0.000000262 -0.000001670 -0.000000767 5 1 0.000011660 0.000009301 0.000006696 6 1 0.000010861 -0.000009785 0.000005581 7 1 0.000000117 -0.000001497 -0.000000016 8 1 0.000000085 0.000001502 0.000000009 9 6 -0.000009809 0.000000338 0.000010269 10 6 0.000000067 -0.000000395 -0.000002108 11 6 -0.000000125 0.000000370 -0.000002476 12 1 -0.000000379 -0.000000118 0.000002741 13 1 -0.000000045 0.000000038 0.000000125 14 1 -0.000000184 -0.000000105 0.000000056 15 1 -0.000002755 0.000000174 0.000000533 16 8 0.000002340 0.000002154 -0.000004965 17 8 0.000003009 -0.000001084 -0.000008370 18 6 0.000002827 -0.000000258 0.000000715 19 1 -0.000000257 -0.000000232 -0.000000249 20 1 0.000000713 -0.000000255 -0.000000264 21 6 0.000002169 -0.000001093 0.000000298 22 1 0.000000624 0.000000189 -0.000000312 23 1 -0.000000339 0.000000081 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011660 RMS 0.000004420 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 = 0.0000367211 Magnitude of analytic gradient = 0.0000367164 Magnitude of difference = 0.0000000547 Angle between gradients (degrees)= 0.0850 Pt 71 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.892173735 at pt 853 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 -2.044198 -0.601484 -0.702369 2 6 0 -2.020912 0.738701 -0.635716 3 6 0 -0.792773 1.315784 0.044151 4 6 0 -0.837944 -1.285357 -0.085247 5 1 0 -2.828793 -1.204761 -1.129980 6 1 0 -2.783396 1.408241 -1.000028 7 1 0 -0.798920 2.422046 0.087648 8 1 0 -0.882472 -2.389597 -0.151699 9 6 0 2.265689 -0.059085 0.394100 10 6 0 0.395389 -0.743894 -0.859778 11 6 0 0.422454 0.811440 -0.782315 12 1 0 3.325390 -0.062880 0.101266 13 1 0 0.442647 -1.146289 -1.889755 14 1 0 0.485567 1.312265 -1.767301 15 1 0 2.072533 -0.109644 1.474899 16 8 0 1.635977 -1.174927 -0.260013 17 8 0 1.676126 1.137443 -0.144649 18 6 0 -0.727331 0.712628 1.471249 19 1 0 0.189940 1.066935 1.974879 20 1 0 -1.577133 1.085370 2.068596 21 6 0 -0.754071 -0.829387 1.394533 22 1 0 -1.617263 -1.229942 1.953446 23 1 0 0.149542 -1.263429 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408168 1.517752 0.000000 4 C 1.517751 2.408161 2.604749 0.000000 5 H 1.078139 2.161946 3.446318 2.249765 0.000000 6 H 2.161946 1.078141 2.249764 3.446314 2.616625 7 H 3.364012 2.202310 1.107133 3.711637 4.330903 8 H 2.202315 3.364010 3.711637 1.107133 2.479724 9 C 4.480129 4.480171 3.371486 3.371358 5.439590 10 C 2.448804 2.843731 2.543834 1.553767 3.268143 11 C 2.843785 2.448841 1.553765 2.543829 3.841424 12 H 5.456042 5.456063 4.343184 4.343108 6.379171 13 H 2.809109 3.345882 3.365719 2.217094 3.359017 14 H 3.346076 2.809252 2.217098 3.365802 4.210294 15 H 4.682934 4.683021 3.505548 3.505315 5.657533 16 O 3.750760 4.144390 3.492133 2.482544 4.548836 17 O 4.144360 3.750764 2.482521 3.491996 5.172145 18 C 2.861056 2.472516 1.550705 2.535125 3.854726 19 H 3.865572 3.436686 2.180679 3.291495 4.890143 20 H 3.277479 2.762322 2.183275 3.287215 4.128224 21 C 2.472522 2.861066 2.535112 1.550707 3.289155 22 H 2.762351 3.277536 3.287234 2.183272 3.312997 23 H 3.436691 3.865564 3.291454 2.180683 4.219883 6 7 8 9 10 6 H 0.000000 7 H 2.479714 0.000000 8 H 4.330906 4.818316 0.000000 9 C 5.439660 3.954966 3.954756 0.000000 10 C 3.841358 3.513853 2.200600 2.353549 0.000000 11 C 3.268187 2.200600 3.513850 2.353568 1.557497 12 H 6.379210 4.815079 4.814946 1.099424 3.157894 13 H 4.210058 4.264343 2.514477 3.117930 1.106801 14 H 3.359172 2.514429 4.264443 3.117865 2.249338 15 H 5.657676 4.071753 4.071371 1.099087 2.943773 16 O 5.172161 4.357501 2.798167 1.438577 1.443803 17 O 4.548884 2.798217 4.357347 1.438580 2.385608 18 C 3.289148 2.200361 3.504544 3.273218 2.969114 19 H 4.219869 2.525037 4.197620 2.841746 3.369954 20 H 3.312970 2.513260 4.181825 4.345227 3.976484 21 C 3.854746 3.504537 2.200358 3.273100 2.531894 22 H 4.128303 4.181854 2.513235 4.345087 3.493026 23 H 4.890144 4.197582 2.525051 2.841516 2.778786 11 12 13 14 15 11 C 0.000000 12 H 3.157878 0.000000 13 H 2.249341 3.667172 0.000000 14 H 1.106800 3.667037 2.461976 0.000000 15 H 2.943837 1.859760 3.879699 3.879710 0.000000 16 O 2.385602 2.054577 2.020129 3.127537 2.082145 17 O 1.443811 2.054586 3.127666 2.020146 2.082139 18 C 2.531860 4.347736 4.015068 3.509827 2.918113 19 H 2.778751 3.823344 4.460675 3.761847 2.275627 20 H 3.493004 5.405886 4.972762 4.361229 3.885949 21 C 2.969039 4.347652 3.509859 4.015043 2.917907 22 H 3.976439 5.405777 4.361241 4.972792 3.885701 23 H 3.369816 3.823175 3.761937 4.460556 2.275211 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485019 2.927148 0.000000 19 H 3.480189 2.589617 1.104790 0.000000 20 H 4.566776 3.935081 1.103596 1.769653 0.000000 21 C 2.927329 3.484732 1.544154 2.196360 2.190454 22 H 3.935225 4.566500 2.190450 2.922685 2.318521 23 H 2.589823 3.479787 2.196359 2.333597 2.922709 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104789 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948983 1.1847911 1.0820687 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1729894156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585264 A.U. after 5 cycles NFock= 4 Conv=0.57D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000011403 0.000010060 0.000007962 2 6 0.000010645 -0.000010007 0.000007232 3 6 0.000001926 -0.000001765 0.000000459 4 6 0.000001534 0.000001456 -0.000000071 5 1 -0.000011910 -0.000009291 -0.000006211 6 1 -0.000010904 0.000009785 -0.000004832 7 1 0.000000160 0.000001459 0.000000140 8 1 0.000000024 -0.000001524 -0.000000132 9 6 -0.000009952 0.000000320 0.000010388 10 6 -0.000000063 -0.000000023 -0.000001627 11 6 -0.000000270 -0.000000047 -0.000002033 12 1 -0.000000192 -0.000000120 0.000002701 13 1 -0.000000027 -0.000000171 -0.000000392 14 1 -0.000000157 0.000000153 -0.000000433 15 1 -0.000002772 0.000000163 0.000000624 16 8 0.000002211 0.000002131 -0.000005031 17 8 0.000002884 -0.000001027 -0.000008476 18 6 0.000002642 -0.000001012 -0.000000528 19 1 0.000000710 0.000000137 0.000000248 20 1 -0.000000198 0.000000134 0.000000390 21 6 0.000002005 -0.000000217 -0.000000865 22 1 -0.000000301 -0.000000227 0.000000293 23 1 0.000000604 -0.000000367 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011910 RMS 0.000004571 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 = 0.0000379367 Magnitude of analytic gradient = 0.0000379677 Magnitude of difference = 0.0000001744 Angle between gradients (degrees)= 0.2591 Pt 71 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.891964211 at pt 213 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 -2.044198 -0.601484 -0.702368 2 6 0 -2.020913 0.738701 -0.635714 3 6 0 -0.792773 1.315784 0.044152 4 6 0 -0.837944 -1.285357 -0.085247 5 1 0 -2.828794 -1.204760 -1.129976 6 1 0 -2.783399 1.408242 -1.000024 7 1 0 -0.798920 2.422046 0.087648 8 1 0 -0.882472 -2.389596 -0.151700 9 6 0 2.265688 -0.059085 0.394100 10 6 0 0.395389 -0.743894 -0.859778 11 6 0 0.422453 0.811440 -0.782315 12 1 0 3.325390 -0.062881 0.101269 13 1 0 0.442646 -1.146289 -1.889756 14 1 0 0.485566 1.312265 -1.767301 15 1 0 2.072530 -0.109644 1.474899 16 8 0 1.635978 -1.174927 -0.260014 17 8 0 1.676126 1.137443 -0.144651 18 6 0 -0.727329 0.712628 1.471249 19 1 0 0.189941 1.066934 1.974879 20 1 0 -1.577132 1.085369 2.068597 21 6 0 -0.754070 -0.829388 1.394533 22 1 0 -1.617262 -1.229942 1.953445 23 1 0 0.149542 -1.263430 1.858916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408168 1.517752 0.000000 4 C 1.517751 2.408161 2.604749 0.000000 5 H 1.078139 2.161946 3.446317 2.249764 0.000000 6 H 2.161946 1.078142 2.249765 3.446314 2.616625 7 H 3.364012 2.202310 1.107133 3.711637 4.330903 8 H 2.202315 3.364010 3.711637 1.107133 2.479724 9 C 4.480129 4.480170 3.371485 3.371357 5.439589 10 C 2.448804 2.843731 2.543834 1.553766 3.268143 11 C 2.843785 2.448841 1.553765 2.543828 3.841424 12 H 5.456042 5.456064 4.343184 4.343108 6.379172 13 H 2.809110 3.345883 3.365719 2.217094 3.359019 14 H 3.346076 2.809253 2.217098 3.365802 4.210295 15 H 4.682931 4.683017 3.505545 3.505312 5.657529 16 O 3.750761 4.144390 3.492132 2.482544 4.548836 17 O 4.144360 3.750765 2.482522 3.491996 5.172145 18 C 2.861056 2.472515 1.550705 2.535125 3.854725 19 H 3.865572 3.436686 2.180679 3.291495 4.890142 20 H 3.277479 2.762322 2.183275 3.287215 4.128223 21 C 2.472522 2.861066 2.535112 1.550707 3.289154 22 H 2.762350 3.277536 3.287234 2.183272 3.312995 23 H 3.436690 3.865564 3.291454 2.180683 4.219882 6 7 8 9 10 6 H 0.000000 7 H 2.479715 0.000000 8 H 4.330906 4.818316 0.000000 9 C 5.439660 3.954964 3.954756 0.000000 10 C 3.841360 3.513853 2.200600 2.353549 0.000000 11 C 3.268188 2.200600 3.513850 2.353568 1.557497 12 H 6.379212 4.815078 4.814946 1.099424 3.157895 13 H 4.210061 4.264344 2.514476 3.117931 1.106801 14 H 3.359175 2.514429 4.264443 3.117866 2.249338 15 H 5.657673 4.071749 4.071369 1.099088 2.943772 16 O 5.172162 4.357500 2.798168 1.438577 1.443803 17 O 4.548885 2.798217 4.357348 1.438580 2.385607 18 C 3.289147 2.200361 3.504544 3.273216 2.969114 19 H 4.219868 2.525037 4.197620 2.841743 3.369954 20 H 3.312969 2.513260 4.181825 4.345225 3.976484 21 C 3.854745 3.504537 2.200358 3.273098 2.531894 22 H 4.128301 4.181854 2.513235 4.345085 3.493026 23 H 4.890144 4.197583 2.525051 2.841514 2.778786 11 12 13 14 15 11 C 0.000000 12 H 3.157879 0.000000 13 H 2.249341 3.667174 0.000000 14 H 1.106800 3.667039 2.461976 0.000000 15 H 2.943835 1.859760 3.879698 3.879709 0.000000 16 O 2.385601 2.054577 2.020129 3.127537 2.082146 17 O 1.443811 2.054586 3.127666 2.020146 2.082139 18 C 2.531860 4.347734 4.015068 3.509827 2.918108 19 H 2.778751 3.823341 4.460675 3.761847 2.275622 20 H 3.493005 5.405884 4.972762 4.361229 3.885944 21 C 2.969039 4.347650 3.509859 4.015043 2.917903 22 H 3.976439 5.405775 4.361241 4.972792 3.885697 23 H 3.369817 3.823173 3.761937 4.460556 2.275208 16 17 18 19 20 16 O 0.000000 17 O 2.315594 0.000000 18 C 3.485019 2.927148 0.000000 19 H 3.480188 2.589618 1.104790 0.000000 20 H 4.566776 3.935081 1.103596 1.769653 0.000000 21 C 2.927329 3.484733 1.544154 2.196360 2.190454 22 H 3.935225 4.566500 2.190450 2.922685 2.318521 23 H 2.589823 3.479788 2.196359 2.333597 2.922709 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104789 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948984 1.1847912 1.0820689 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1729970087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\EXO pm6 TS IRC last try 2.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671585404 A.U. after 4 cycles NFock= 3 Conv=0.69D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000011547 0.000010245 0.000008153 2 6 0.000010409 -0.000009781 0.000007181 3 6 0.000001907 -0.000001747 0.000000458 4 6 0.000001547 0.000001466 -0.000000047 5 1 -0.000012102 -0.000009469 -0.000006398 6 1 -0.000010606 0.000009555 -0.000004786 7 1 0.000000157 0.000001439 0.000000138 8 1 0.000000023 -0.000001538 -0.000000132 9 6 -0.000009915 0.000000325 0.000010337 10 6 -0.000000064 -0.000000023 -0.000001637 11 6 -0.000000258 -0.000000041 -0.000002046 12 1 -0.000000269 -0.000000118 0.000002709 13 1 -0.000000032 -0.000000168 -0.000000393 14 1 -0.000000162 0.000000149 -0.000000433 15 1 -0.000002759 0.000000170 0.000000549 16 8 0.000002221 0.000002157 -0.000004987 17 8 0.000002885 -0.000001063 -0.000008403 18 6 0.000002639 -0.000001011 -0.000000523 19 1 0.000000712 0.000000137 0.000000250 20 1 -0.000000200 0.000000133 0.000000387 21 6 0.000002009 -0.000000224 -0.000000861 22 1 -0.000000297 -0.000000228 0.000000292 23 1 0.000000606 -0.000000363 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012102 RMS 0.000004564 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 = 0.0000379298 Magnitude of analytic gradient = 0.0000379102 Magnitude of difference = 0.0000000636 Angle between gradients (degrees)= 0.0914 Pt 71 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 73 Maximum DWI gradient std dev = 0.892106141 at pt 853 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 16 18:56:02 2017. Job cpu time: 0 days 0 hours 5 minutes 47.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1