Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6204. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(1,2)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=1,102=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=1,102=2/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=1,102=2/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.75851 -0.69462 -0.97096 H 0.50625 -1.34463 -1.79215 C 0.75851 0.6946 -0.97099 H 0.50622 1.34459 -1.79219 C 2.40417 0.00001 0.41862 O 1.81586 1.14792 -0.18571 O 1.81586 -1.14792 -0.18565 H 3.48756 0.00001 0.24007 H 2.20016 0.00004 1.49818 C -1.19408 1.36453 0.07823 H -1.08871 2.4447 -0.01234 C -2.10966 0.70385 -0.72669 H -2.64933 1.24435 -1.50194 C -2.10963 -0.7039 -0.72667 H -2.64929 -1.24443 -1.50191 C -1.19402 -1.36453 0.07825 H -1.08862 -2.4447 -0.01227 C -0.79233 -0.77906 1.41671 H 0.18105 -1.18351 1.71532 H -1.50758 -1.14186 2.16794 C -0.79232 0.77912 1.41668 H 0.1811 1.18356 1.71519 H -1.50749 1.14196 2.16796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758512 -0.694623 -0.970957 2 1 0 0.506248 -1.344633 -1.792153 3 6 0 0.758512 0.694596 -0.970986 4 1 0 0.506223 1.344586 -1.792190 5 6 0 2.404167 0.000011 0.418616 6 8 0 1.815864 1.147924 -0.185712 7 8 0 1.815859 -1.147924 -0.185652 8 1 0 3.487555 0.000006 0.240072 9 1 0 2.200156 0.000038 1.498175 10 6 0 -1.194076 1.364531 0.078225 11 1 0 -1.088712 2.444703 -0.012335 12 6 0 -2.109657 0.703852 -0.726688 13 1 0 -2.649332 1.244347 -1.501937 14 6 0 -2.109633 -0.703903 -0.726672 15 1 0 -2.649288 -1.244433 -1.501911 16 6 0 -1.194023 -1.364527 0.078250 17 1 0 -1.088622 -2.444699 -0.012269 18 6 0 -0.792334 -0.779062 1.416708 19 1 0 0.181050 -1.183512 1.715315 20 1 0 -1.507581 -1.141864 2.167939 21 6 0 -0.792317 0.779115 1.416681 22 1 0 0.181099 1.183559 1.715189 23 1 0 -1.507486 1.141962 2.167964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077271 0.000000 3 C 1.389219 2.212783 0.000000 4 H 2.212792 2.689219 1.077271 0.000000 5 C 2.263097 3.208997 2.263100 3.209009 0.000000 6 O 2.264858 3.241695 1.392894 2.081972 1.424436 7 O 1.392899 2.081975 2.264865 3.241715 1.424430 8 H 3.065416 3.850478 3.065419 3.850497 1.098002 9 H 2.942364 3.937477 2.942364 3.937476 1.098667 10 C 3.025475 3.705265 2.315655 2.527819 3.863306 11 H 3.766505 4.480035 2.719214 2.630962 4.285142 12 C 3.200280 3.489193 2.878569 2.896319 4.709747 13 H 3.956633 4.092032 3.492497 3.170461 5.547499 14 C 2.878544 2.896311 3.200273 3.489174 4.709731 15 H 3.492464 3.170440 3.956617 4.092008 5.547474 16 C 2.315599 2.527790 3.025438 3.705223 3.863261 17 H 2.719146 2.630920 3.766459 4.479992 4.285072 18 C 2.848367 3.507560 3.205912 4.061177 3.438133 19 H 2.790794 3.526194 3.328207 4.335852 2.832738 20 H 3.897162 4.447353 4.284929 5.091214 4.434612 21 C 3.205899 4.061181 2.848362 3.507537 3.438117 22 H 3.328116 4.335773 2.790704 3.526095 2.832652 23 H 4.284929 5.091248 3.897164 4.447348 4.434557 6 7 8 9 10 6 O 0.000000 7 O 2.295848 0.000000 8 H 2.072090 2.072089 0.000000 9 H 2.073837 2.073831 1.800061 0.000000 10 C 3.029244 3.929602 4.879118 3.924144 0.000000 11 H 3.185633 4.623153 5.194466 4.367457 1.089070 12 C 3.987427 4.373954 5.723531 4.901006 1.386604 13 H 4.656149 5.233880 6.499566 5.836652 2.151540 14 C 4.373949 3.987398 5.723513 4.900996 2.400942 15 H 5.233864 4.656113 6.499537 5.836637 3.379521 16 C 3.929568 3.029183 4.879068 3.924115 2.729058 17 H 4.623101 3.185545 5.194387 4.367407 3.811764 18 C 3.617143 3.083227 4.506536 3.093320 2.558891 19 H 3.423757 2.507497 3.809204 2.350474 3.326193 20 H 4.672054 4.072429 5.474662 3.936983 3.278293 21 C 3.083227 3.617117 4.506520 3.093299 1.515119 22 H 2.507419 3.423660 3.809123 2.350406 2.145579 23 H 4.072405 4.672013 5.474602 3.936904 2.124799 11 12 13 14 15 11 H 0.000000 12 C 2.140839 0.000000 13 H 2.468867 1.088299 0.000000 14 C 3.386189 1.407755 2.165176 0.000000 15 H 4.273635 2.165176 2.488780 1.088299 0.000000 16 C 3.811762 2.400938 3.379518 1.386602 2.151541 17 H 4.889402 3.386190 4.273639 2.140842 2.468876 18 C 3.538738 2.920363 4.007632 2.516943 3.490442 19 H 4.214382 3.843548 4.925066 3.382389 4.285448 20 H 4.218117 3.485402 4.523891 2.988821 3.844713 21 C 2.214525 2.516958 3.490455 2.920381 4.007651 22 H 2.487417 3.382373 4.285433 3.843521 4.925035 23 H 2.574142 2.988906 3.844798 3.485501 4.524000 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 1.515121 2.214522 0.000000 19 H 2.145594 2.487410 1.095547 0.000000 20 H 2.124782 2.574143 1.098887 1.748736 0.000000 21 C 2.558899 3.538739 1.558177 2.211002 2.183152 22 H 3.326150 4.214328 2.211005 2.367071 2.909332 23 H 3.278361 4.218175 2.183154 2.909274 2.283826 21 22 23 21 C 0.000000 22 H 1.095546 0.000000 23 H 1.098886 1.748729 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9100722 1.0127355 0.9486737 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8720347584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.169440195913E-02 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.20D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=8.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.56D-04 Max=2.55D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.36D-05 Max=5.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.41D-06 Max=1.04D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.43D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.14D-07 Max=3.19D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 39 RMS=6.00D-08 Max=7.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.82D-09 Max=1.46D-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 -- -1.19360 -1.07876 -1.07621 -0.97743 -0.95178 Alpha occ. eigenvalues -- -0.93948 -0.87947 -0.80948 -0.78869 -0.76051 Alpha occ. eigenvalues -- -0.66231 -0.64616 -0.62634 -0.59791 -0.57635 Alpha occ. eigenvalues -- -0.57411 -0.55976 -0.52285 -0.50219 -0.50190 Alpha occ. eigenvalues -- -0.49593 -0.48982 -0.47295 -0.45560 -0.44054 Alpha occ. eigenvalues -- -0.42517 -0.42261 -0.39807 -0.30827 -0.30395 Alpha virt. eigenvalues -- 0.01139 0.01221 0.06027 0.08128 0.08194 Alpha virt. eigenvalues -- 0.11310 0.14821 0.15297 0.16225 0.16990 Alpha virt. eigenvalues -- 0.17733 0.17974 0.18236 0.18550 0.19753 Alpha virt. eigenvalues -- 0.20392 0.20549 0.20635 0.21693 0.21862 Alpha virt. eigenvalues -- 0.22583 0.23261 0.23466 0.23943 0.24058 Alpha virt. eigenvalues -- 0.24266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.008659 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.816822 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008659 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.816821 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.802692 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.398938 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.398940 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872761 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.884075 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.093273 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871464 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.194511 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859984 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.194521 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859983 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.093264 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871464 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.253040 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.860531 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.863015 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.253040 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.860530 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.863015 Mulliken charges: 1 1 C -0.008659 2 H 0.183178 3 C -0.008659 4 H 0.183179 5 C 0.197308 6 O -0.398938 7 O -0.398940 8 H 0.127239 9 H 0.115925 10 C -0.093273 11 H 0.128536 12 C -0.194511 13 H 0.140016 14 C -0.194521 15 H 0.140017 16 C -0.093264 17 H 0.128536 18 C -0.253040 19 H 0.139469 20 H 0.136985 21 C -0.253040 22 H 0.139470 23 H 0.136985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174519 3 C 0.174521 5 C 0.440472 6 O -0.398938 7 O -0.398940 10 C 0.035263 12 C -0.054495 14 C -0.054504 16 C 0.035273 18 C 0.023414 21 C 0.023415 APT charges: 1 1 C -0.008659 2 H 0.183178 3 C -0.008659 4 H 0.183179 5 C 0.197308 6 O -0.398938 7 O -0.398940 8 H 0.127239 9 H 0.115925 10 C -0.093273 11 H 0.128536 12 C -0.194511 13 H 0.140016 14 C -0.194521 15 H 0.140017 16 C -0.093264 17 H 0.128536 18 C -0.253040 19 H 0.139469 20 H 0.136985 21 C -0.253040 22 H 0.139470 23 H 0.136985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174519 3 C 0.174521 5 C 0.440472 6 O -0.398938 7 O -0.398940 10 C 0.035263 12 C -0.054495 14 C -0.054504 16 C 0.035273 18 C 0.023414 21 C 0.023415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1411 Y= 0.0000 Z= 0.1246 Tot= 0.1883 N-N= 3.788720347584D+02 E-N=-6.813614119680D+02 KE=-3.750967269608D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.996 0.001 84.012 18.817 0.000 46.325 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005754777 0.019896322 -0.023852872 2 1 -0.006077801 -0.006114081 0.010241590 3 6 0.005755232 -0.019898214 -0.023852823 4 1 -0.006077712 0.006113528 0.010241716 5 6 0.021578277 0.000002271 0.023400661 6 8 -0.005734563 0.023597648 0.000204122 7 8 -0.005737013 -0.023597838 0.000201639 8 1 0.001435740 -0.000000043 -0.005588449 9 1 -0.004699769 0.000000284 0.002259752 10 6 -0.032994309 -0.003010173 0.006374881 11 1 0.005552887 -0.001568352 -0.000702399 12 6 0.022317849 0.028072036 0.005306402 13 1 -0.001041168 -0.000801947 0.001174876 14 6 0.022317328 -0.028069458 0.005303064 15 1 -0.001041081 0.000801962 0.001174940 16 6 -0.032992998 0.003007965 0.006378552 17 1 0.005552874 0.001568446 -0.000703118 18 6 0.001029085 0.008857541 -0.013692118 19 1 0.005856391 0.000413132 0.001677535 20 1 -0.003819407 -0.001294296 0.003233956 21 6 0.001027440 -0.008858012 -0.013693050 22 1 0.005857633 -0.000413197 0.001678407 23 1 -0.003819692 0.001294477 0.003232735 ------------------------------------------------------------------- Cartesian Forces: Max 0.032994309 RMS 0.012187214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Setting the phase of the TS vector: 1 2 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2702 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720362 -0.698311 -0.941128 2 1 0 0.490742 -1.337869 -1.779559 3 6 0 0.720363 0.698284 -0.941158 4 1 0 0.490715 1.337823 -1.779595 5 6 0 2.379190 0.000011 0.436259 6 8 0 1.790722 1.147166 -0.168224 7 8 0 1.790718 -1.147165 -0.168163 8 1 0 3.462443 0.000006 0.256906 9 1 0 2.176434 0.000039 1.516096 10 6 0 -1.198776 1.360262 0.089902 11 1 0 -1.098969 2.441150 0.000160 12 6 0 -2.129601 0.700885 -0.709338 13 1 0 -2.675311 1.246797 -1.476405 14 6 0 -2.129577 -0.700935 -0.709322 15 1 0 -2.675267 -1.246882 -1.476378 16 6 0 -1.198722 -1.360256 0.089926 17 1 0 -1.098880 -2.441145 0.000227 18 6 0 -0.813643 -0.779024 1.436112 19 1 0 0.156672 -1.183890 1.744054 20 1 0 -1.536497 -1.142606 2.179313 21 6 0 -0.813626 0.779078 1.436086 22 1 0 0.156721 1.183938 1.743929 23 1 0 -1.536403 1.142704 2.179339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079224 0.000000 3 C 1.396595 2.213947 0.000000 4 H 2.213957 2.675692 1.079224 0.000000 5 C 2.266397 3.204061 2.266400 3.204073 0.000000 6 O 2.269104 3.234462 1.394486 2.079155 1.423958 7 O 1.394491 2.079158 2.269111 3.234484 1.423952 8 H 3.072774 3.842929 3.072776 3.842949 1.098001 9 H 2.940373 3.936102 2.940373 3.936102 1.098708 10 C 2.997305 3.691783 2.276927 2.519902 3.843447 11 H 3.748627 4.469403 2.689541 2.629060 4.271643 12 C 3.183357 3.488278 2.859378 2.901241 4.704552 13 H 3.949755 4.098328 3.481086 3.181813 5.546236 14 C 2.859352 2.901234 3.183350 3.488259 4.704536 15 H 3.481052 3.181794 3.949740 4.098303 5.546212 16 C 2.276869 2.519874 2.997268 3.691740 3.843401 17 H 2.689473 2.629021 3.748582 4.469360 4.271573 18 C 2.830364 3.514864 3.191713 4.064870 3.435227 19 H 2.786349 3.542762 3.327265 4.345886 2.837523 20 H 3.876592 4.452021 4.268447 5.092649 4.435811 21 C 3.191699 4.064875 2.830360 3.514841 3.435211 22 H 3.327174 4.345808 2.786260 3.542662 2.837438 23 H 4.268447 5.092684 3.876597 4.452015 4.435758 6 7 8 9 10 6 O 0.000000 7 O 2.294331 0.000000 8 H 2.071560 2.071558 0.000000 9 H 2.074032 2.074026 1.799828 0.000000 10 C 3.008179 3.910353 4.858514 3.908489 0.000000 11 H 3.170657 4.610274 5.179922 4.357219 1.089190 12 C 3.982575 4.367729 5.718025 4.897518 1.392837 13 H 4.654753 5.233351 6.498529 5.835144 2.155539 14 C 4.367723 3.982547 5.718007 4.897508 2.398683 15 H 5.233336 4.654717 6.498500 5.835129 3.380897 16 C 3.910318 3.008117 4.858463 3.908458 2.720518 17 H 4.610223 3.170570 5.179843 4.357169 3.803777 18 C 3.614806 3.080896 4.503591 3.090939 2.556786 19 H 3.429395 2.515558 3.813312 2.352253 3.323577 20 H 4.671656 4.071980 5.476369 3.940984 3.277810 21 C 3.080898 3.614780 4.503575 3.090917 1.516023 22 H 2.515480 3.429298 3.813231 2.352183 2.145756 23 H 4.071957 4.671617 5.476310 3.940906 2.127692 11 12 13 14 15 11 H 0.000000 12 C 2.143388 0.000000 13 H 2.468112 1.088215 0.000000 14 C 3.382043 1.401820 2.163308 0.000000 15 H 4.273929 2.163308 2.493679 1.088216 0.000000 16 C 3.803774 2.398679 3.380893 1.392836 2.155539 17 H 4.882295 3.382044 4.273932 2.143391 2.468122 18 C 3.537356 2.919731 4.006559 2.518068 3.488142 19 H 4.214109 3.846888 4.929475 3.388101 4.288943 20 H 4.217042 3.477719 4.513360 2.981782 3.830372 21 C 2.214901 2.518083 3.488156 2.919749 4.006578 22 H 2.489593 3.388086 4.288929 3.846862 4.929445 23 H 2.574127 2.981869 3.830459 3.477819 4.513470 16 17 18 19 20 16 C 0.000000 17 H 1.089190 0.000000 18 C 1.516026 2.214898 0.000000 19 H 2.145772 2.489585 1.095562 0.000000 20 H 2.127675 2.574126 1.098661 1.748707 0.000000 21 C 2.556794 3.537357 1.558102 2.211236 2.183529 22 H 3.323534 4.214055 2.211239 2.367828 2.910216 23 H 3.277879 4.217100 2.183531 2.910157 2.285311 21 22 23 21 C 0.000000 22 H 1.095561 0.000000 23 H 1.098661 1.748700 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9157394 1.0183576 0.9535182 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2446951642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.041949 0.000001 0.035513 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.240691671348E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.20D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=8.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.73D-04 Max=2.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.78D-05 Max=6.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.12D-06 Max=1.05D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.74D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.84D-07 Max=3.54D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=7.39D-08 Max=8.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.38D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=1.78D-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 0.001958762 0.017858856 -0.021612964 2 1 -0.005790696 -0.005843288 0.010148740 3 6 0.001959494 -0.017860775 -0.021613112 4 1 -0.005790634 0.005842767 0.010148855 5 6 0.021088827 0.000002246 0.023185914 6 8 -0.006348973 0.023372625 -0.000142234 7 8 -0.006351374 -0.023372881 -0.000144619 8 1 0.001388408 -0.000000045 -0.005626076 9 1 -0.004714233 0.000000287 0.002243490 10 6 -0.028344252 -0.003724550 0.005140636 11 1 0.005657786 -0.001596989 -0.000755006 12 6 0.022169977 0.026440936 0.004544711 13 1 -0.001136804 -0.000763802 0.001346259 14 6 0.022169413 -0.026438401 0.004541324 15 1 -0.001136717 0.000763812 0.001346337 16 6 -0.028342603 0.003722490 0.005144145 17 1 0.005657750 0.001597076 -0.000755709 18 6 0.001038028 0.008815146 -0.013490087 19 1 0.005796836 0.000410253 0.001793007 20 1 -0.003881575 -0.001286089 0.003127315 21 6 0.001036371 -0.008815620 -0.013490938 22 1 0.005798084 -0.000410314 0.001793897 23 1 -0.003881874 0.001286260 0.003126116 ------------------------------------------------------------------- Cartesian Forces: Max 0.028344252 RMS 0.011403992 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 = 0.000034989 at pt -1 Maximum DWI gradient std dev = 0.017274900 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 0.729456 -0.693114 -0.950492 2 1 0 0.474063 -1.354444 -1.757207 3 6 0 0.729457 0.693088 -0.950522 4 1 0 0.474037 1.354397 -1.757244 5 6 0 2.383996 0.000012 0.440646 6 8 0 1.791391 1.150375 -0.167469 7 8 0 1.791386 -1.150375 -0.167409 8 1 0 3.465786 0.000006 0.247576 9 1 0 2.168739 0.000039 1.519738 10 6 0 -1.212960 1.362057 0.094790 11 1 0 -1.093744 2.440210 0.001890 12 6 0 -2.127077 0.706731 -0.707804 13 1 0 -2.675391 1.244133 -1.477780 14 6 0 -2.127053 -0.706780 -0.707789 15 1 0 -2.675347 -1.244218 -1.477754 16 6 0 -1.212907 -1.362053 0.094815 17 1 0 -1.093654 -2.440205 0.001954 18 6 0 -0.813840 -0.777710 1.433823 19 1 0 0.165453 -1.181602 1.741170 20 1 0 -1.537902 -1.143533 2.186541 21 6 0 -0.813823 0.777764 1.433796 22 1 0 0.165504 1.181649 1.741046 23 1 0 -1.537809 1.143631 2.186564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073952 0.000000 3 C 1.386202 2.215481 0.000000 4 H 2.215489 2.708841 1.073951 0.000000 5 C 2.270064 3.211379 2.270067 3.211390 0.000000 6 O 2.267000 3.246035 1.396420 2.074713 1.429797 7 O 1.396425 2.074716 2.267006 3.246054 1.429793 8 H 3.066478 3.847610 3.066480 3.847628 1.098884 9 H 2.941774 3.930003 2.941774 3.930002 1.100353 10 C 3.014851 3.695311 2.305034 2.505204 3.861720 11 H 3.748175 4.466748 2.698812 2.594509 4.271037 12 C 3.190336 3.480749 2.866859 2.878643 4.708308 13 H 3.952714 4.092645 3.489218 3.163725 5.552081 14 C 2.866833 2.878636 3.190329 3.480729 4.708293 15 H 3.489184 3.163704 3.952698 4.092620 5.552056 16 C 2.304977 2.505177 3.014814 3.695267 3.861674 17 H 2.698743 2.594468 3.748129 4.466704 4.270967 18 C 2.841457 3.489124 3.198454 4.048137 3.437646 19 H 2.793164 3.516213 3.328327 4.331906 2.830107 20 H 3.896764 4.432340 4.284303 5.083404 4.442649 21 C 3.198441 4.048143 2.841453 3.489101 3.437629 22 H 3.328237 4.331830 2.793076 3.516116 2.830021 23 H 4.284303 5.083438 3.896767 4.432332 4.442595 6 7 8 9 10 6 O 0.000000 7 O 2.300750 0.000000 8 H 2.073454 2.073452 0.000000 9 H 2.076615 2.076611 1.816791 0.000000 10 C 3.023196 3.925196 4.875366 3.914264 0.000000 11 H 3.164864 4.609223 5.177284 4.347654 1.088695 12 C 3.980348 4.369807 5.717720 4.890336 1.381745 13 H 4.655948 5.234772 6.499136 5.830822 2.150718 14 C 4.369803 3.980320 5.717702 4.890326 2.399956 15 H 5.234757 4.655912 6.499106 5.830806 3.377002 16 C 3.925162 3.023135 4.875316 3.914234 2.724110 17 H 4.609171 3.164775 5.177206 4.347605 3.805266 18 C 3.615090 3.080588 4.508572 3.083513 2.555565 19 H 3.424134 2.507450 3.810409 2.336335 3.328782 20 H 4.678416 4.077412 5.486726 3.935933 3.280090 21 C 3.080589 3.615064 4.508556 3.083491 1.514479 22 H 2.507373 3.424037 3.810328 2.336264 2.154732 23 H 4.077388 4.678375 5.486667 3.935855 2.128088 11 12 13 14 15 11 H 0.000000 12 C 2.139250 0.000000 13 H 2.474193 1.087342 0.000000 14 C 3.387465 1.413511 2.167862 0.000000 15 H 4.273854 2.167862 2.488351 1.087342 0.000000 16 C 3.805264 2.399952 3.376999 1.381744 2.150719 17 H 4.880415 3.387466 4.273857 2.139254 2.474202 18 C 3.533241 2.917999 4.003830 2.513177 3.487136 19 H 4.210486 3.849541 4.931148 3.387984 4.293662 20 H 4.220568 3.485374 4.519079 2.985799 3.838095 21 C 2.211886 2.513191 3.487149 2.918018 4.003849 22 H 2.488844 3.387970 4.293650 3.849516 4.931120 23 H 2.578975 2.985881 3.838179 3.485471 4.519187 16 17 18 19 20 16 C 0.000000 17 H 1.088695 0.000000 18 C 1.514481 2.211884 0.000000 19 H 2.154744 2.488836 1.102998 0.000000 20 H 2.128072 2.578979 1.106651 1.761029 0.000000 21 C 2.555573 3.533242 1.555474 2.211916 2.186846 22 H 3.328740 4.210433 2.211920 2.363251 2.916595 23 H 3.280157 4.220625 2.186848 2.916537 2.287164 21 22 23 21 C 0.000000 22 H 1.102999 0.000000 23 H 1.106650 1.761024 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9117416 1.0155713 0.9506708 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.0098953692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000151 0.000000 0.000547 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.407433186189E-02 A.U. after 15 cycles NFock= 14 Conv=0.22D-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 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 0.008461318 0.017643530 -0.021350598 2 1 -0.006396562 -0.006162935 0.008328499 3 6 0.008461666 -0.017645368 -0.021350325 4 1 -0.006396536 0.006162570 0.008328448 5 6 0.017623973 0.000001864 0.019393466 6 8 -0.005467774 0.019202542 0.001032899 7 8 -0.005469807 -0.019202472 0.001030650 8 1 0.000536666 -0.000000036 -0.004242449 9 1 -0.003343126 0.000000201 0.000971117 10 6 -0.029581229 -0.000280752 0.008933597 11 1 0.004908949 -0.001055625 -0.000582896 12 6 0.018661583 0.021457608 0.003498223 13 1 -0.000759299 -0.000613982 0.000688471 14 6 0.018661620 -0.021455659 0.003495725 15 1 -0.000759270 0.000613963 0.000688397 16 6 -0.029580944 0.000279168 0.008936474 17 1 0.004908989 0.001055771 -0.000583454 18 6 0.001696964 0.006492171 -0.009666007 19 1 0.002181375 0.001312501 0.000373914 20 1 -0.001112951 -0.000155318 0.000684637 21 6 0.001696354 -0.006492429 -0.009667085 22 1 0.002181647 -0.001312744 0.000374705 23 1 -0.001113605 0.000155431 0.000683591 ------------------------------------------------------------------- Cartesian Forces: Max 0.029581229 RMS 0.010348872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000207518 Magnitude of corrector gradient = 0.0865801316 Magnitude of analytic gradient = 0.0859641899 Magnitude of difference = 0.0012104568 Angle between gradients (degrees)= 0.6920 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000350 at pt 22 Maximum DWI gradient std dev = 0.000999512 at pt 28 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 = 0.13894 NET REACTION COORDINATE UP TO THIS POINT = 0.13894 # 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 0.734952 -0.686076 -0.959243 2 1 0 0.441823 -1.383295 -1.721980 3 6 0 0.734952 0.686048 -0.959272 4 1 0 0.441798 1.383246 -1.722017 5 6 0 2.389844 0.000012 0.447032 6 8 0 1.789879 1.155194 -0.166869 7 8 0 1.789873 -1.155194 -0.166810 8 1 0 3.467230 0.000006 0.231850 9 1 0 2.157236 0.000040 1.522464 10 6 0 -1.225548 1.362991 0.099361 11 1 0 -1.073218 2.436905 -0.000227 12 6 0 -2.120466 0.714092 -0.706590 13 1 0 -2.677019 1.241440 -1.476646 14 6 0 -2.120441 -0.714141 -0.706575 15 1 0 -2.676975 -1.241525 -1.476620 16 6 0 -1.225494 -1.362986 0.099388 17 1 0 -1.073128 -2.436899 -0.000164 18 6 0 -0.813088 -0.775513 1.430521 19 1 0 0.170696 -1.175088 1.740155 20 1 0 -1.538811 -1.142756 2.186897 21 6 0 -0.813071 0.775567 1.430493 22 1 0 0.170747 1.175134 1.740035 23 1 0 -1.538721 1.142855 2.186915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074153 0.000000 3 C 1.372124 2.224821 0.000000 4 H 2.224827 2.766541 1.074152 0.000000 5 C 2.277497 3.226908 2.277499 3.226917 0.000000 6 O 2.265172 3.267958 1.400311 2.070704 1.439194 7 O 1.400315 2.070706 2.265177 3.267974 1.439190 8 H 3.058555 3.857986 3.058557 3.858003 1.098664 9 H 2.941516 3.922074 2.941515 3.922071 1.100300 10 C 3.027024 3.693168 2.328630 2.469386 3.879387 11 H 3.733925 4.455750 2.693464 2.523892 4.258085 12 C 3.190252 3.463433 2.866713 2.836204 4.709952 13 H 3.952792 4.083699 3.495380 3.131666 5.560106 14 C 2.866688 2.836197 3.190244 3.463412 4.709936 15 H 3.495346 3.131645 3.952776 4.083673 5.560082 16 C 2.328574 2.469360 3.026988 3.693124 3.879342 17 H 2.693393 2.523848 3.733878 4.455703 4.258016 18 C 2.848753 3.447094 3.200578 4.021625 3.439108 19 H 2.800762 3.478971 3.327029 4.313375 2.824473 20 H 3.908548 4.388631 4.291026 5.057974 4.446052 21 C 3.200564 4.021632 2.848749 3.447069 3.439091 22 H 3.326940 4.313303 2.800677 3.478876 2.824387 23 H 4.291024 5.058008 3.908549 4.388621 4.445999 6 7 8 9 10 6 O 0.000000 7 O 2.310388 0.000000 8 H 2.075318 2.075317 0.000000 9 H 2.079226 2.079222 1.838958 0.000000 10 C 3.034280 3.937621 4.888501 3.914854 0.000000 11 H 3.141318 4.596544 5.158295 4.323509 1.089227 12 C 3.971985 4.367647 5.710773 4.876195 1.368029 13 H 4.655763 5.235709 6.497070 5.822865 2.146006 14 C 4.367643 3.971956 5.710755 4.876186 2.401009 15 H 5.235695 4.655727 6.497040 5.822850 3.372516 16 C 3.937588 3.034218 4.888451 3.914824 2.725977 17 H 4.596492 3.141228 5.158216 4.323461 3.804248 18 C 3.613132 3.077503 4.512135 3.071280 2.552510 19 H 3.418876 2.501729 3.810901 2.318330 3.329196 20 H 4.679847 4.076791 5.494411 3.925330 3.276385 21 C 3.077504 3.613106 4.512119 3.071258 1.512321 22 H 2.501654 3.418780 3.810820 2.318259 2.162577 23 H 4.076767 4.679807 5.494354 3.925254 2.122362 11 12 13 14 15 11 H 0.000000 12 C 2.136296 0.000000 13 H 2.486188 1.086662 0.000000 14 C 3.394804 1.428232 2.174186 0.000000 15 H 4.275819 2.174187 2.482965 1.086662 0.000000 16 C 3.804246 2.401005 3.372513 1.368030 2.146008 17 H 4.873804 3.394804 4.275821 2.136300 2.486196 18 C 3.526235 2.914687 3.999245 2.506016 3.484639 19 H 4.197945 3.847724 4.929188 3.383529 4.296660 20 H 4.220694 3.486899 4.516796 2.982311 3.837516 21 C 2.207868 2.506029 3.484652 2.914705 3.999263 22 H 2.483551 3.383517 4.296650 3.847701 4.929161 23 H 2.583573 2.982388 3.837593 3.486993 4.516900 16 17 18 19 20 16 C 0.000000 17 H 1.089227 0.000000 18 C 1.512322 2.207868 0.000000 19 H 2.162585 2.483541 1.106058 0.000000 20 H 2.122348 2.583583 1.110696 1.767212 0.000000 21 C 2.552517 3.526237 1.551080 2.206522 2.186048 22 H 3.329154 4.197892 2.206525 2.350222 2.914599 23 H 3.276450 4.220750 2.186050 2.914543 2.285611 21 22 23 21 C 0.000000 22 H 1.106059 0.000000 23 H 1.110695 1.767208 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9089634 1.0151950 0.9494879 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9599702447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000330 0.000000 0.000609 Rot= 1.000000 0.000000 -0.000117 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) = -0.115007943953E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.22D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=8.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.76D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.22D-06 Max=9.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.30D-06 Max=1.04D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.18D-07 Max=2.40D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=4.34D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.02D-09 Max=7.38D-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 0.013559654 0.010326490 -0.021205730 2 1 -0.005567954 -0.003906271 0.007494418 3 6 0.013559488 -0.010328094 -0.021205231 4 1 -0.005567872 0.003906105 0.007494318 5 6 0.011523831 0.000001245 0.012325609 6 8 -0.004111823 0.012503594 0.002437335 7 8 -0.004113191 -0.012503137 0.002435436 8 1 0.000041450 -0.000000024 -0.002337716 9 1 -0.001503884 0.000000100 0.000284948 10 6 -0.025775977 0.005475239 0.013341630 11 1 0.003250782 -0.000716542 -0.000140185 12 6 0.011454425 0.011880848 0.000202510 13 1 -0.000076591 -0.000502486 0.000018111 14 6 0.011455039 -0.011879885 0.000201123 15 1 -0.000076540 0.000502510 0.000017951 16 6 -0.025777215 -0.005476036 0.013343617 17 1 0.003250867 0.000716736 -0.000140515 18 6 0.001394192 0.004389388 -0.006690483 19 1 0.000586257 0.001115482 -0.000589689 20 1 0.000257915 0.000299496 -0.000002909 21 6 0.001393849 -0.004389675 -0.006691701 22 1 0.000586064 -0.001115656 -0.000589129 23 1 0.000257235 -0.000299427 -0.000003717 ------------------------------------------------------------------- Cartesian Forces: Max 0.025777215 RMS 0.008327237 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 = 0.000056788 at pt 65 Maximum DWI gradient std dev = 0.034551364 at pt 32 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 0.734630 -0.686574 -0.959403 2 1 0 0.441964 -1.382669 -1.720020 3 6 0 0.734631 0.686547 -0.959432 4 1 0 0.441939 1.382620 -1.720057 5 6 0 2.390025 0.000012 0.447229 6 8 0 1.789859 1.155320 -0.166871 7 8 0 1.789853 -1.155320 -0.166811 8 1 0 3.467105 0.000006 0.231493 9 1 0 2.157050 0.000040 1.522459 10 6 0 -1.225150 1.363139 0.099566 11 1 0 -1.072982 2.436564 -0.000062 12 6 0 -2.120573 0.713869 -0.706864 13 1 0 -2.677330 1.241446 -1.476402 14 6 0 -2.120549 -0.713918 -0.706850 15 1 0 -2.677286 -1.241532 -1.476376 16 6 0 -1.225097 -1.363134 0.099592 17 1 0 -1.072892 -2.436558 0.000001 18 6 0 -0.813122 -0.775461 1.430469 19 1 0 0.170799 -1.174961 1.740052 20 1 0 -1.538798 -1.142670 2.187009 21 6 0 -0.813105 0.775515 1.430442 22 1 0 0.170850 1.175007 1.739932 23 1 0 -1.538708 1.142769 2.187027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071793 0.000000 3 C 1.373121 2.223915 0.000000 4 H 2.223922 2.765289 1.071792 0.000000 5 C 2.278233 3.225479 2.278235 3.225488 0.000000 6 O 2.265875 3.266570 1.400503 2.069044 1.439463 7 O 1.400507 2.069046 2.265880 3.266586 1.439459 8 H 3.058765 3.856381 3.058767 3.856398 1.098474 9 H 2.941828 3.920086 2.941828 3.920082 1.100180 10 C 3.027123 3.691832 2.328088 2.467913 3.879236 11 H 3.733870 4.454195 2.692660 2.522730 4.257848 12 C 3.190173 3.462449 2.866483 2.835534 4.710309 13 H 3.952976 4.083543 3.495232 3.131954 5.560539 14 C 2.866457 2.835527 3.190165 3.462428 4.710294 15 H 3.495198 3.131932 3.952960 4.083517 5.560515 16 C 2.328032 2.467886 3.027087 3.691788 3.879191 17 H 2.692589 2.522686 3.733823 4.454148 4.257779 18 C 2.848671 3.445218 3.200724 4.019740 3.439225 19 H 2.800622 3.476891 3.327211 4.311275 2.824343 20 H 3.908504 4.387014 4.291224 5.056241 4.446145 21 C 3.200710 4.019747 2.848666 3.445193 3.439208 22 H 3.327122 4.311204 2.800537 3.476797 2.824257 23 H 4.291222 5.056275 3.908506 4.387004 4.446092 6 7 8 9 10 6 O 0.000000 7 O 2.310640 0.000000 8 H 2.075235 2.075234 0.000000 9 H 2.079263 2.079260 1.839249 0.000000 10 C 3.033885 3.937491 4.888026 3.914325 0.000000 11 H 3.140903 4.596222 5.157793 4.322942 1.088725 12 C 3.972147 4.367717 5.710715 4.876217 1.368818 13 H 4.655971 5.235956 6.497089 5.822842 2.146465 14 C 4.367713 3.972118 5.710696 4.876208 2.401294 15 H 5.235942 4.655934 6.497059 5.822827 3.372922 16 C 3.937458 3.033823 4.887976 3.914296 2.726273 17 H 4.596170 3.140813 5.157713 4.322894 3.804049 18 C 3.613159 3.077511 4.512121 3.071121 2.552387 19 H 3.418760 2.501569 3.810765 2.318009 3.328936 20 H 4.679900 4.076831 5.494436 3.925138 3.276411 21 C 3.077512 3.613133 4.512105 3.071100 1.512056 22 H 2.501494 3.418664 3.810685 2.317938 2.162177 23 H 4.076807 4.679860 5.494378 3.925063 2.122351 11 12 13 14 15 11 H 0.000000 12 C 2.136514 0.000000 13 H 2.486326 1.086510 0.000000 14 C 3.394478 1.427787 2.173860 0.000000 15 H 4.275708 2.173861 2.482978 1.086510 0.000000 16 C 3.804047 2.401290 3.372919 1.368819 2.146467 17 H 4.873121 3.394478 4.275711 2.136518 2.486334 18 C 3.525769 2.914743 3.999136 2.506249 3.484549 19 H 4.197392 3.847787 4.929142 3.383809 4.296677 20 H 4.220329 3.487076 4.516729 2.982730 3.837488 21 C 2.207478 2.506262 3.484561 2.914761 3.999155 22 H 2.483188 3.383796 4.296667 3.847764 4.929115 23 H 2.583440 2.982806 3.837566 3.487169 4.516833 16 17 18 19 20 16 C 0.000000 17 H 1.088725 0.000000 18 C 1.512057 2.207479 0.000000 19 H 2.162185 2.483178 1.106139 0.000000 20 H 2.122338 2.583451 1.110766 1.767353 0.000000 21 C 2.552394 3.525771 1.550976 2.206418 2.185968 22 H 3.328895 4.197339 2.206421 2.349968 2.914516 23 H 3.276475 4.220385 2.185970 2.914460 2.285439 21 22 23 21 C 0.000000 22 H 1.106140 0.000000 23 H 1.110764 1.767349 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9088194 1.0152199 0.9494810 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9634633714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000000 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000002 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) = -0.114970066821E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 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 0.013928814 0.011830828 -0.020232331 2 1 -0.005876085 -0.004613220 0.006646789 3 6 0.013928669 -0.011832368 -0.020231811 4 1 -0.005876021 0.004613010 0.006646708 5 6 0.011178227 0.000001215 0.012014177 6 8 -0.004114643 0.012274148 0.002455389 7 8 -0.004115979 -0.012273681 0.002453513 8 1 0.000118574 -0.000000025 -0.002312199 9 1 -0.001479396 0.000000099 0.000321758 10 6 -0.026212924 0.004912582 0.012792771 11 1 0.003267513 -0.000496849 -0.000169673 12 6 0.011896866 0.012304715 0.000674485 13 1 -0.000087733 -0.000456298 -0.000023747 14 6 0.011897471 -0.012303708 0.000673086 15 1 -0.000087675 0.000456323 -0.000023902 16 6 -0.026214161 -0.004913397 0.012794772 17 1 0.003267610 0.000497018 -0.000169992 18 6 0.001449405 0.004350268 -0.006565329 19 1 0.000567124 0.001120492 -0.000565100 20 1 0.000274512 0.000301514 -0.000023745 21 6 0.001449079 -0.004350544 -0.006566522 22 1 0.000566918 -0.001120670 -0.000564547 23 1 0.000273836 -0.000301452 -0.000024550 ------------------------------------------------------------------- Cartesian Forces: Max 0.026214161 RMS 0.008342542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004640 Magnitude of corrector gradient = 0.0692320007 Magnitude of analytic gradient = 0.0692983576 Magnitude of difference = 0.0002445273 Angle between gradients (degrees)= 0.1947 Pt 2 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000051162 at pt 34 Maximum DWI gradient std dev = 0.043601632 at pt 29 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 = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 0.40724 # OF POINTS ALONG THE PATH = 2 # 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 0.742932 -0.681515 -0.969817 2 1 0 0.407926 -1.407494 -1.683648 3 6 0 0.742933 0.681487 -0.969846 4 1 0 0.407902 1.407445 -1.683685 5 6 0 2.394662 0.000013 0.452048 6 8 0 1.788513 1.159164 -0.165684 7 8 0 1.788507 -1.159164 -0.165625 8 1 0 3.467814 0.000006 0.220837 9 1 0 2.151496 0.000040 1.524144 10 6 0 -1.238457 1.366579 0.106775 11 1 0 -1.057520 2.435056 0.000229 12 6 0 -2.115544 0.718881 -0.706929 13 1 0 -2.676173 1.238933 -1.478181 14 6 0 -2.115520 -0.718930 -0.706915 15 1 0 -2.676129 -1.239018 -1.478156 16 6 0 -1.238404 -1.366575 0.106802 17 1 0 -1.057430 -2.435049 0.000290 18 6 0 -0.812506 -0.773563 1.427519 19 1 0 0.173794 -1.169440 1.735249 20 1 0 -1.535844 -1.140628 2.187997 21 6 0 -0.812489 0.773616 1.427490 22 1 0 0.173843 1.169486 1.735132 23 1 0 -1.535758 1.140727 2.188011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071834 0.000000 3 C 1.363001 2.232842 0.000000 4 H 2.232847 2.814939 1.071834 0.000000 5 C 2.283504 3.238733 2.283506 3.238740 0.000000 6 O 2.264502 3.286027 1.402887 2.066896 1.446596 7 O 1.402890 2.066897 2.264507 3.286040 1.446594 8 H 3.050755 3.869242 3.050757 3.869258 1.097777 9 H 2.944217 3.912942 2.944216 3.912937 1.099326 10 C 3.046251 3.689400 2.356771 2.432676 3.896956 11 H 3.727685 4.443891 2.694009 2.457441 4.248663 12 C 3.193917 3.441418 2.870787 2.792123 4.711895 13 H 3.954344 4.069086 3.501348 3.095504 5.565436 14 C 2.870761 2.792116 3.193908 3.441396 4.711880 15 H 3.501314 3.095482 3.954327 4.069060 5.565411 16 C 2.356716 2.432651 3.046215 3.689357 3.896912 17 H 2.693937 2.457394 3.727636 4.443842 4.248594 18 C 2.859210 3.401570 3.206855 3.990711 3.440332 19 H 2.807022 3.435163 3.326769 4.287686 2.818950 20 H 3.921148 4.340402 4.299407 5.026007 4.445611 21 C 3.206841 3.990719 2.859204 3.401545 3.440315 22 H 3.326683 4.287619 2.806940 3.435072 2.818867 23 H 4.299404 5.026040 3.921147 4.340390 4.445559 6 7 8 9 10 6 O 0.000000 7 O 2.318328 0.000000 8 H 2.076800 2.076800 0.000000 9 H 2.081068 2.081066 1.852377 0.000000 10 C 3.046277 3.951720 4.901991 3.920223 0.000000 11 H 3.123353 4.587570 5.143616 4.306902 1.088914 12 C 3.965913 4.365968 5.705385 4.868475 1.360482 13 H 4.654293 5.235173 6.493857 5.818522 2.143690 14 C 4.365964 3.965883 5.705367 4.868467 2.404304 15 H 5.235159 4.654255 6.493827 5.818508 3.371653 16 C 3.951688 3.046215 4.901942 3.920194 2.733155 17 H 4.587517 3.123262 5.143536 4.306855 3.807426 18 C 3.610959 3.074421 4.513937 3.064817 2.550687 19 H 3.412223 2.494139 3.809412 2.307284 3.328329 20 H 4.677629 4.073229 5.496123 3.916415 3.272004 21 C 3.074421 3.610933 4.513921 3.064796 1.509086 22 H 2.494066 3.412129 3.809333 2.307214 2.164481 23 H 4.073205 4.677589 5.496067 3.916342 2.114460 11 12 13 14 15 11 H 0.000000 12 C 2.136526 0.000000 13 H 2.497287 1.086089 0.000000 14 C 3.401035 1.437810 2.177707 0.000000 15 H 4.278357 2.177708 2.477951 1.086088 0.000000 16 C 3.807424 2.404301 3.371650 1.360483 2.143692 17 H 4.870106 3.401035 4.278359 2.136530 2.497295 18 C 3.520288 2.912244 3.995808 2.501327 3.483200 19 H 4.185549 3.843313 4.924297 3.377585 4.295681 20 H 4.219080 3.489186 4.517025 2.982342 3.840652 21 C 2.203973 2.501338 3.483212 2.912262 3.995827 22 H 2.475441 3.377573 4.295671 3.843291 4.924271 23 H 2.586578 2.982412 3.840723 3.489275 4.517124 16 17 18 19 20 16 C 0.000000 17 H 1.088914 0.000000 18 C 1.509087 2.203975 0.000000 19 H 2.164487 2.475431 1.106437 0.000000 20 H 2.114449 2.586594 1.111882 1.768806 0.000000 21 C 2.550694 3.520289 1.547179 2.200668 2.183104 22 H 3.328288 4.185496 2.200670 2.338926 2.909423 23 H 3.272066 4.219135 2.183106 2.909370 2.281355 21 22 23 21 C 0.000000 22 H 1.106438 0.000000 23 H 1.111881 1.768802 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9044473 1.0140403 0.9476719 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8686790940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000326 0.000000 0.000600 Rot= 1.000000 0.000000 -0.000110 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) = -0.174976991059E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.20D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.93D-04 Max=7.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.86D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=4.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.31D-06 Max=8.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=9.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.57D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.05D-08 Max=3.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.94D-09 Max=5.39D-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 0.016073132 0.006311513 -0.019180203 2 1 -0.004452110 -0.002637854 0.005420000 3 6 0.016072610 -0.006312754 -0.019179568 4 1 -0.004451998 0.002637732 0.005419948 5 6 0.006763585 0.000000772 0.006637951 6 8 -0.002620686 0.007380555 0.003269855 7 8 -0.002621487 -0.007379894 0.003268273 8 1 0.000073900 -0.000000017 -0.001164380 9 1 -0.000396199 0.000000034 0.000213109 10 6 -0.023198073 0.007693498 0.013851079 11 1 0.001609249 -0.000136155 0.000270616 12 6 0.007141604 0.006746288 -0.000907257 13 1 0.000392772 -0.000348998 -0.000462359 14 6 0.007142266 -0.006745701 -0.000908117 15 1 0.000392883 0.000349056 -0.000462534 16 6 -0.023199948 -0.007694032 0.013852770 17 1 0.001609332 0.000136309 0.000270463 18 6 0.000808679 0.002802758 -0.004551433 19 1 0.000418521 0.000641988 -0.000907225 20 1 0.000608004 0.000332248 0.000354545 21 6 0.000808226 -0.002803086 -0.004552596 22 1 0.000418256 -0.000642039 -0.000906855 23 1 0.000607482 -0.000332219 0.000353918 ------------------------------------------------------------------- Cartesian Forces: Max 0.023199948 RMS 0.007144339 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 = 0.000007493 at pt 25 Maximum DWI gradient std dev = 0.010811518 at pt 36 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 = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 0.67602 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753639 -0.678217 -0.981468 2 1 0 0.377939 -1.425472 -1.650642 3 6 0 0.753639 0.678188 -0.981497 4 1 0 0.377915 1.425422 -1.650679 5 6 0 2.398075 0.000013 0.455134 6 8 0 1.787600 1.161900 -0.163993 7 8 0 1.787594 -1.161899 -0.163935 8 1 0 3.468616 0.000006 0.214397 9 1 0 2.150803 0.000040 1.525640 10 6 0 -1.252769 1.371789 0.115534 11 1 0 -1.050690 2.435881 0.003752 12 6 0 -2.111892 0.722239 -0.707674 13 1 0 -2.672016 1.236606 -1.482834 14 6 0 -2.111867 -0.722288 -0.707661 15 1 0 -2.671970 -1.236690 -1.482811 16 6 0 -1.252717 -1.371786 0.115563 17 1 0 -1.050599 -2.435873 0.003812 18 6 0 -0.812174 -0.772181 1.425179 19 1 0 0.176953 -1.165763 1.727569 20 1 0 -1.530358 -1.138123 2.192218 21 6 0 -0.812158 0.772235 1.425150 22 1 0 0.177000 1.165809 1.727454 23 1 0 -1.530275 1.138223 2.192228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071136 0.000000 3 C 1.356405 2.239261 0.000000 4 H 2.239265 2.850894 1.071136 0.000000 5 C 2.286481 3.247653 2.286482 3.247659 0.000000 6 O 2.263487 3.300267 1.404053 2.065646 1.451199 7 O 1.404055 2.065646 2.263491 3.300277 1.451197 8 H 3.043219 3.881062 3.043221 3.881076 1.097275 9 H 2.949185 3.906904 2.949184 3.906897 1.098692 10 C 3.071093 3.688259 2.389609 2.404478 3.914813 11 H 3.731470 4.437121 2.704774 2.408129 4.246314 12 C 3.201173 3.420689 2.878921 2.753700 4.713124 13 H 3.956390 4.051795 3.506891 3.060376 5.566930 14 C 2.878896 2.753692 3.201163 3.420666 4.713109 15 H 3.506855 3.060352 3.956371 4.051768 5.566905 16 C 2.389556 2.404454 3.071058 3.688217 3.914770 17 H 2.704701 2.408080 3.731419 4.437070 4.246244 18 C 2.872726 3.362117 3.216743 3.963165 3.441362 19 H 2.812321 3.394135 3.327426 4.262298 2.812740 20 H 3.937060 4.300202 4.311391 4.998112 4.443579 21 C 3.216729 3.963173 2.872719 3.362091 3.441345 22 H 3.327342 4.262234 2.812241 3.394046 2.812659 23 H 4.311388 4.998145 3.937058 4.300187 4.443529 6 7 8 9 10 6 O 0.000000 7 O 2.323798 0.000000 8 H 2.078218 2.078219 0.000000 9 H 2.082473 2.082471 1.859029 0.000000 10 C 3.060397 3.967553 4.917625 3.931208 0.000000 11 H 3.115615 4.585629 5.138287 4.301049 1.088863 12 C 3.961683 4.364816 5.702097 4.866193 1.355611 13 H 4.651140 5.232632 6.489772 5.817181 2.141803 14 C 4.364812 3.961653 5.702078 4.866184 2.408498 15 H 5.232617 4.651101 6.489741 5.817166 3.372389 16 C 3.967523 3.060337 4.917578 3.931180 2.743575 17 H 4.585576 3.115524 5.138206 4.301001 3.814662 18 C 3.609011 3.071800 4.515244 3.063601 2.550667 19 H 3.404439 2.484344 3.805753 2.301295 3.328954 20 H 4.674471 4.069499 5.495166 3.910331 3.269454 21 C 3.071800 3.608985 4.515229 3.063580 1.506220 22 H 2.484274 3.404348 3.805677 2.301227 2.164474 23 H 4.069475 4.674432 5.495113 3.910260 2.108132 11 12 13 14 15 11 H 0.000000 12 C 2.137486 0.000000 13 H 2.505374 1.085903 0.000000 14 C 3.406793 1.444527 2.179891 0.000000 15 H 4.280911 2.179892 2.473296 1.085902 0.000000 16 C 3.814662 2.408494 3.372386 1.355612 2.141805 17 H 4.871754 3.406792 4.280913 2.137489 2.505381 18 C 3.516960 2.910606 3.993843 2.498139 3.482961 19 H 4.177379 3.838460 4.918810 3.371307 4.292777 20 H 4.218171 3.494067 4.522027 2.986698 3.849524 21 C 2.201134 2.498149 3.482971 2.910623 3.993861 22 H 2.468087 3.371295 4.292768 3.838438 4.918784 23 H 2.589082 2.986763 3.849589 3.494153 4.522122 16 17 18 19 20 16 C 0.000000 17 H 1.088863 0.000000 18 C 1.506220 2.201136 0.000000 19 H 2.164478 2.468076 1.106670 0.000000 20 H 2.108122 2.589101 1.112677 1.769625 0.000000 21 C 2.550674 3.516961 1.544416 2.196733 2.180291 22 H 3.328914 4.177326 2.196734 2.331572 2.905026 23 H 3.269514 4.218224 2.180293 2.904976 2.276346 21 22 23 21 C 0.000000 22 H 1.106671 0.000000 23 H 1.112676 1.769622 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8985471 1.0118823 0.9452181 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.6954523113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000243 0.000000 0.000584 Rot= 1.000000 0.000000 -0.000099 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) = -0.224403606678E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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=1.20D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.03D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.65D-04 Max=6.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.62D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=3.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.51D-06 Max=7.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.99D-07 Max=8.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.34D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.36D-08 Max=2.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.24D-09 Max=4.97D-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 0.016275726 0.003056794 -0.017388580 2 1 -0.002966888 -0.001391347 0.003826230 3 6 0.016275023 -0.003057784 -0.017387868 4 1 -0.002966772 0.001391274 0.003826183 5 6 0.004196375 0.000000485 0.003341980 6 8 -0.001248152 0.004236503 0.003560610 7 8 -0.001248562 -0.004235785 0.003559248 8 1 0.000100096 -0.000000010 -0.000591475 9 1 0.000134716 -0.000000003 0.000166059 10 6 -0.020892147 0.008288701 0.013148114 11 1 0.000224127 0.000218848 0.000639208 12 6 0.004331645 0.003765374 -0.001403732 13 1 0.000649746 -0.000272131 -0.000686664 14 6 0.004332169 -0.003764897 -0.001404317 15 1 0.000649888 0.000272202 -0.000686840 16 6 -0.020894140 -0.008289195 0.013149704 17 1 0.000224165 -0.000218743 0.000639162 18 6 0.000206349 0.001539598 -0.002773717 19 1 0.000390377 0.000350895 -0.001081562 20 1 0.000815369 0.000322091 0.000702432 21 6 0.000205806 -0.001539913 -0.002774798 22 1 0.000390108 -0.000350872 -0.001081313 23 1 0.000814976 -0.000322084 0.000701938 ------------------------------------------------------------------- Cartesian Forces: Max 0.020894140 RMS 0.006315518 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 = 0.000005042 at pt 27 Maximum DWI gradient std dev = 0.010920148 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 = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 0.94502 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765937 -0.676212 -0.993821 2 1 0 0.355597 -1.437143 -1.624979 3 6 0 0.765936 0.676183 -0.993849 4 1 0 0.355574 1.437092 -1.625017 5 6 0 2.400716 0.000014 0.456912 6 8 0 1.787218 1.163737 -0.161956 7 8 0 1.787212 -1.163736 -0.161899 8 1 0 3.469686 0.000006 0.210320 9 1 0 2.153177 0.000040 1.526962 10 6 0 -1.268050 1.377920 0.125054 11 1 0 -1.053557 2.439259 0.010844 12 6 0 -2.109223 0.724520 -0.708740 13 1 0 -2.665631 1.234402 -1.489546 14 6 0 -2.109198 -0.724568 -0.708727 15 1 0 -2.665584 -1.234486 -1.489524 16 6 0 -1.268001 -1.377917 0.125084 17 1 0 -1.053466 -2.439251 0.010904 18 6 0 -0.812202 -0.771361 1.423627 19 1 0 0.180519 -1.163338 1.717367 20 1 0 -1.522394 -1.135453 2.199763 21 6 0 -0.812186 0.771414 1.423598 22 1 0 0.180563 1.163384 1.717254 23 1 0 -1.522314 1.135553 2.199768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070399 0.000000 3 C 1.352395 2.243401 0.000000 4 H 2.243404 2.874235 1.070398 0.000000 5 C 2.287883 3.253029 2.287885 3.253033 0.000000 6 O 2.262837 3.309766 1.404554 2.065157 1.453833 7 O 1.404555 2.065157 2.262840 3.309774 1.453832 8 H 3.036032 3.889893 3.036034 3.889907 1.097044 9 H 2.955690 3.902758 2.955689 3.902751 1.098310 10 C 3.099749 3.690992 2.425177 2.387971 3.933015 11 H 3.745140 4.437130 2.725510 2.380342 4.252164 12 C 3.210898 3.404059 2.889665 2.724435 4.714150 13 H 3.958768 4.035258 3.511834 3.031025 5.565993 14 C 2.889639 2.724425 3.210887 3.404036 4.714134 15 H 3.511798 3.030998 3.958747 4.035230 5.565967 16 C 2.425127 2.387948 3.099715 3.690951 3.932974 17 H 2.725437 2.380292 3.745088 4.437078 4.252095 18 C 2.888535 3.331819 3.229566 3.941471 3.442732 19 H 2.816123 3.358109 3.328250 4.238444 2.805604 20 H 3.955545 4.271593 4.326388 4.977317 4.440451 21 C 3.229553 3.941479 2.888527 3.331792 3.442715 22 H 3.328169 4.238384 2.816044 3.358023 2.805526 23 H 4.326384 4.977349 3.955541 4.271577 4.440402 6 7 8 9 10 6 O 0.000000 7 O 2.327473 0.000000 8 H 2.079317 2.079318 0.000000 9 H 2.083402 2.083400 1.861919 0.000000 10 C 3.076185 3.984593 4.934781 3.945719 0.000000 11 H 3.118785 4.591447 5.142906 4.304829 1.088803 12 C 3.959058 4.364258 5.700335 4.867370 1.352670 13 H 4.647080 5.228911 6.485013 5.817549 2.140271 14 C 4.364254 3.959027 5.700316 4.867361 2.413126 15 H 5.228896 4.647040 6.484981 5.817533 3.374111 16 C 3.984565 3.076127 4.934735 3.945692 2.755837 17 H 4.591393 3.118694 5.142825 4.304780 3.824901 18 C 3.607723 3.069984 4.516823 3.065813 2.552156 19 H 3.395382 2.472469 3.800419 2.298061 3.330436 20 H 4.670924 4.065924 5.492542 3.905359 3.268968 21 C 3.069984 3.607697 4.516807 3.065792 1.503953 22 H 2.472402 3.395294 3.800346 2.297996 2.163240 23 H 4.065900 4.670885 5.492489 3.905290 2.104241 11 12 13 14 15 11 H 0.000000 12 C 2.138355 0.000000 13 H 2.510305 1.085922 0.000000 14 C 3.412032 1.449088 2.181022 0.000000 15 H 4.283239 2.181023 2.468887 1.085921 0.000000 16 C 3.824901 2.413122 3.374108 1.352671 2.140273 17 H 4.878510 3.412031 4.283240 2.138358 2.510312 18 C 3.516005 2.909796 3.993101 2.496262 3.483670 19 H 4.172993 3.833135 4.912638 3.364707 4.288299 20 H 4.217789 3.501894 4.531468 2.995410 3.863616 21 C 2.199054 2.496271 3.483679 2.909813 3.993118 22 H 2.462264 3.364695 4.288289 3.833112 4.912612 23 H 2.590516 2.995469 3.863675 3.501975 4.531559 16 17 18 19 20 16 C 0.000000 17 H 1.088803 0.000000 18 C 1.503954 2.199057 0.000000 19 H 2.163243 2.462252 1.106989 0.000000 20 H 2.104233 2.590537 1.113248 1.770140 0.000000 21 C 2.552162 3.516005 1.542776 2.194318 2.177836 22 H 3.330398 4.172941 2.194320 2.326723 2.901298 23 H 3.269025 4.217839 2.177837 2.901250 2.271006 21 22 23 21 C 0.000000 22 H 1.106990 0.000000 23 H 1.113247 1.770137 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8913726 1.0087877 0.9422152 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4392648243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000134 0.000000 0.000496 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.266300222370E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.01D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.44D-04 Max=6.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.00D-04 Max=1.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.85D-06 Max=7.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.28D-07 Max=7.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.29D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.32D-08 Max=2.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.19D-09 Max=3.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015429389 0.001465983 -0.015378713 2 1 -0.001685018 -0.000659677 0.002366245 3 6 0.015428713 -0.001466770 -0.015377984 4 1 -0.001684920 0.000659639 0.002366196 5 6 0.002950088 0.000000291 0.001577734 6 8 -0.000193601 0.002373511 0.003444402 7 8 -0.000193686 -0.002372832 0.003443244 8 1 0.000117274 -0.000000001 -0.000342212 9 1 0.000347200 -0.000000020 0.000121943 10 6 -0.018980147 0.007680809 0.011779411 11 1 -0.000784987 0.000457080 0.000906008 12 6 0.002749560 0.002224267 -0.001415938 13 1 0.000735654 -0.000225332 -0.000740544 14 6 0.002749929 -0.002223813 -0.001416344 15 1 0.000735810 0.000225409 -0.000740698 16 6 -0.018982037 -0.007681281 0.011780909 17 1 -0.000784992 -0.000457041 0.000906010 18 6 -0.000286997 0.000667071 -0.001373551 19 1 0.000362311 0.000207131 -0.001163150 20 1 0.000948143 0.000274842 0.000897468 21 6 -0.000287583 -0.000667338 -0.001374531 22 1 0.000362057 -0.000207083 -0.001162979 23 1 0.000947838 -0.000274846 0.000897074 ------------------------------------------------------------------- Cartesian Forces: Max 0.018982037 RMS 0.005620627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002880 at pt 27 Maximum DWI gradient std dev = 0.008982237 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.21423 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779050 -0.674995 -1.006337 2 1 0 0.342012 -1.443922 -1.608094 3 6 0 0.779049 0.674965 -1.006364 4 1 0 0.341990 1.443871 -1.608132 5 6 0 2.403039 0.000014 0.457869 6 8 0 1.787357 1.164924 -0.159785 7 8 0 1.787350 -1.164922 -0.159728 8 1 0 3.471035 0.000006 0.207331 9 1 0 2.157191 0.000040 1.528072 10 6 0 -1.283978 1.384204 0.134766 11 1 0 -1.065361 2.444747 0.021230 12 6 0 -2.107234 0.726108 -0.709932 13 1 0 -2.658094 1.232294 -1.497243 14 6 0 -2.107208 -0.726156 -0.709919 15 1 0 -2.658045 -1.232377 -1.497223 16 6 0 -1.283929 -1.384201 0.134797 17 1 0 -1.065270 -2.444739 0.021290 18 6 0 -0.812614 -0.771005 1.422865 19 1 0 0.184371 -1.161595 1.705170 20 1 0 -1.512353 -1.133070 2.209822 21 6 0 -0.812599 0.771057 1.422835 22 1 0 0.184412 1.161642 1.705058 23 1 0 -1.512276 1.133170 2.209824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069749 0.000000 3 C 1.349960 2.245610 0.000000 4 H 2.245611 2.887793 1.069748 0.000000 5 C 2.288423 3.255915 2.288424 3.255919 0.000000 6 O 2.262440 3.315524 1.404793 2.065092 1.455190 7 O 1.404793 2.065092 2.262443 3.315530 1.455189 8 H 3.029093 3.895058 3.029095 3.895071 1.096988 9 H 2.962798 3.900697 2.962797 3.900690 1.098078 10 C 3.130255 3.698608 2.461966 2.384329 3.951515 11 H 3.767033 4.444901 2.754982 2.374282 4.265815 12 C 3.222046 3.393307 2.901915 2.705669 4.715245 13 H 3.961401 4.021823 3.516465 3.009579 5.563816 14 C 2.901890 2.705658 3.222033 3.393284 4.715229 15 H 3.516428 3.009550 3.961377 4.021793 5.563789 16 C 2.461918 2.384307 3.130222 3.698568 3.951476 17 H 2.754910 2.374231 3.766980 4.444849 4.265746 18 C 2.905794 3.312506 3.244284 3.927560 3.444723 19 H 2.818278 3.329005 3.328515 4.217970 2.797782 20 H 3.975430 4.255794 4.343198 4.965480 4.436611 21 C 3.244270 3.927568 2.905785 3.312479 3.444706 22 H 3.328437 4.217911 2.818201 3.328921 2.797707 23 H 4.343193 4.965510 3.975423 4.255776 4.436563 6 7 8 9 10 6 O 0.000000 7 O 2.329846 0.000000 8 H 2.080044 2.080044 0.000000 9 H 2.083889 2.083888 1.862939 0.000000 10 C 3.093208 4.002227 4.952920 3.962178 0.000000 11 H 3.131887 4.604391 5.156577 4.316481 1.088777 12 C 3.957658 4.364230 5.699621 4.870437 1.350687 13 H 4.642776 5.224707 6.479995 5.818758 2.138860 14 C 4.364226 3.957627 5.699601 4.870428 2.417606 15 H 5.224691 4.642734 6.479961 5.818742 3.376084 16 C 4.002201 3.093151 4.952875 3.962152 2.768404 17 H 4.604339 3.131795 5.156496 4.316432 3.836862 18 C 3.607278 3.069135 4.519030 3.070069 2.554663 19 H 3.385308 2.459146 3.794074 2.296253 3.332162 20 H 4.667323 4.062490 5.488897 3.900548 3.270272 21 C 3.069135 3.607251 4.519015 3.070048 1.502420 22 H 2.459081 3.385223 3.794005 2.296192 2.161370 23 H 4.062466 4.667284 5.488846 3.900482 2.102619 11 12 13 14 15 11 H 0.000000 12 C 2.138648 0.000000 13 H 2.512489 1.086061 0.000000 14 C 3.416819 1.452265 2.181486 0.000000 15 H 4.285275 2.181487 2.464671 1.086060 0.000000 16 C 3.836862 2.417602 3.376081 1.350687 2.138862 17 H 4.889486 3.416818 4.285277 2.138651 2.512496 18 C 3.517033 2.909675 3.993248 2.495346 3.485024 19 H 4.171713 3.827217 4.905686 3.357617 4.282482 20 H 4.217880 3.512178 4.544227 3.007378 3.881321 21 C 2.197640 2.495354 3.485031 2.909691 3.993264 22 H 2.458367 3.357604 4.282471 3.827195 4.905659 23 H 2.590350 3.007432 3.881374 3.512255 4.544314 16 17 18 19 20 16 C 0.000000 17 H 1.088777 0.000000 18 C 1.502421 2.197642 0.000000 19 H 2.161372 2.458355 1.107356 0.000000 20 H 2.102611 2.590372 1.113565 1.770412 0.000000 21 C 2.554669 3.517032 1.542062 2.192900 2.175938 22 H 3.332126 4.171661 2.192901 2.323237 2.898190 23 H 3.270326 4.217928 2.175939 2.898143 2.266240 21 22 23 21 C 0.000000 22 H 1.107356 0.000000 23 H 1.113564 1.770410 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8834221 1.0049215 0.9388156 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.1151258290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000036 0.000000 0.000370 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.302814762633E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=5.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=2.96D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.31D-06 Max=6.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.74D-07 Max=7.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.27D-07 Max=1.21D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.65D-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 0.014182342 0.000752751 -0.013434291 2 1 -0.000758406 -0.000293263 0.001239153 3 6 0.014181756 -0.000753382 -0.013433633 4 1 -0.000758323 0.000293232 0.001239099 5 6 0.002456612 0.000000179 0.000746506 6 8 0.000518858 0.001331817 0.003089714 7 8 0.000518980 -0.001331215 0.003088688 8 1 0.000130690 0.000000006 -0.000243050 9 1 0.000405566 -0.000000027 0.000088875 10 6 -0.017245359 0.006592084 0.010393794 11 1 -0.001415028 0.000567203 0.001068734 12 6 0.001843855 0.001392486 -0.001325221 13 1 0.000707001 -0.000190232 -0.000691436 14 6 0.001844129 -0.001392047 -0.001325448 15 1 0.000707148 0.000190306 -0.000691562 16 6 -0.017247045 -0.006592518 0.010395124 17 1 -0.001415074 -0.000567203 0.001068763 18 6 -0.000659496 0.000172312 -0.000413188 19 1 0.000324189 0.000146775 -0.001181040 20 1 0.001006992 0.000203192 0.000957857 21 6 -0.000660088 -0.000172534 -0.000414056 22 1 0.000323956 -0.000146724 -0.001180913 23 1 0.001006745 -0.000203197 0.000957531 ------------------------------------------------------------------- Cartesian Forces: Max 0.017247045 RMS 0.005004379 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 = 0.000001574 at pt 34 Maximum DWI gradient std dev = 0.006212402 at pt 35 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 = 0.26949 NET REACTION COORDINATE UP TO THIS POINT = 1.48372 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792447 -0.674231 -1.018649 2 1 0 0.336119 -1.447535 -1.599234 3 6 0 0.792445 0.674200 -1.018676 4 1 0 0.336098 1.447483 -1.599274 5 6 0 2.405362 0.000014 0.458395 6 8 0 1.787933 1.165683 -0.157652 7 8 0 1.787927 -1.165681 -0.157596 8 1 0 3.472671 0.000006 0.204762 9 1 0 2.161967 0.000040 1.528999 10 6 0 -1.300197 1.390139 0.144405 11 1 0 -1.084121 2.451569 0.034270 12 6 0 -2.105706 0.727242 -0.711201 13 1 0 -2.650381 1.230341 -1.505019 14 6 0 -2.105680 -0.727289 -0.711188 15 1 0 -2.650330 -1.230423 -1.505000 16 6 0 -1.300150 -1.390136 0.144437 17 1 0 -1.084030 -2.451561 0.034331 18 6 0 -0.813392 -0.770941 1.422756 19 1 0 0.188304 -1.160123 1.691560 20 1 0 -1.500842 -1.131293 2.221381 21 6 0 -0.813378 0.770993 1.422725 22 1 0 0.188343 1.160170 1.691449 23 1 0 -1.500767 1.131392 2.221380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069258 0.000000 3 C 1.348431 2.246562 0.000000 4 H 2.246563 2.895017 1.069258 0.000000 5 C 2.288615 3.257453 2.288616 3.257456 0.000000 6 O 2.262210 3.318860 1.404960 2.065311 1.455856 7 O 1.404961 2.065310 2.262212 3.318865 1.455855 8 H 3.022405 3.897145 3.022408 3.897156 1.097032 9 H 2.969972 3.900645 2.969971 3.900638 1.097923 10 C 3.161245 3.710821 2.498895 2.391895 3.970164 11 H 3.794835 4.459644 2.790920 2.386143 4.285615 12 C 3.233874 3.388328 2.914899 2.696262 4.716625 13 H 3.964468 4.012365 3.521203 2.995845 5.561405 14 C 2.914874 2.696250 3.233861 3.388305 4.716608 15 H 3.521165 2.995813 3.964443 4.012333 5.561377 16 C 2.498850 2.391874 3.161214 3.710783 3.970127 17 H 2.790849 2.386091 3.794782 4.459593 4.285547 18 C 2.923787 3.303268 3.260021 3.921147 3.447425 19 H 2.818920 3.306627 3.327928 4.201313 2.789616 20 H 3.995732 4.251063 4.360842 4.962039 4.432426 21 C 3.260008 3.921154 2.923777 3.303242 3.447409 22 H 3.327852 4.201257 2.818844 3.306544 2.789545 23 H 4.360836 4.962067 3.995724 4.251044 4.432378 6 7 8 9 10 6 O 0.000000 7 O 2.331364 0.000000 8 H 2.080502 2.080503 0.000000 9 H 2.084087 2.084086 1.863209 0.000000 10 C 3.110975 4.019941 4.971557 3.979454 0.000000 11 H 3.152623 4.622766 5.177218 4.333740 1.088785 12 C 3.957155 4.364632 5.699663 4.874459 1.349199 13 H 4.638772 5.220636 6.475248 5.820446 2.137552 14 C 4.364627 3.957123 5.699643 4.874449 2.421640 15 H 5.220618 4.638730 6.475213 5.820429 3.377979 16 C 4.019916 3.110920 4.971515 3.979429 2.780275 17 H 4.622714 3.152533 5.177138 4.333691 3.849351 18 C 3.607644 3.069233 4.521969 3.075461 2.557621 19 H 3.374577 2.445036 3.787286 2.295158 3.333640 20 H 4.663897 4.059152 5.484744 3.895571 3.272874 21 C 3.069233 3.607618 4.521954 3.075442 1.501478 22 H 2.444973 3.374495 3.787219 2.295100 2.159162 23 H 4.059128 4.663859 5.484694 3.895507 2.102618 11 12 13 14 15 11 H 0.000000 12 C 2.138380 0.000000 13 H 2.512763 1.086244 0.000000 14 C 3.421174 1.454531 2.181555 0.000000 15 H 4.287124 2.181556 2.460764 1.086244 0.000000 16 C 3.849352 2.421637 3.377976 1.349199 2.137554 17 H 4.903130 3.421173 4.287126 2.138383 2.512770 18 C 3.519341 2.910051 3.993935 2.495121 3.486721 19 H 4.172529 3.820718 4.898016 3.350060 4.275603 20 H 4.218295 3.524209 4.559036 3.021425 3.900906 21 C 2.196690 2.495128 3.486727 2.910065 3.993950 22 H 2.456241 3.350047 4.275591 3.820695 4.897988 23 H 2.588419 3.021476 3.900955 3.524283 4.559120 16 17 18 19 20 16 C 0.000000 17 H 1.088785 0.000000 18 C 1.501478 2.196692 0.000000 19 H 2.159164 2.456228 1.107752 0.000000 20 H 2.102612 2.588442 1.113662 1.770524 0.000000 21 C 2.557626 3.519339 1.541934 2.191997 2.174661 22 H 3.333605 4.172479 2.191999 2.320293 2.895682 23 H 3.272926 4.218341 2.174662 2.895637 2.262685 21 22 23 21 C 0.000000 22 H 1.107752 0.000000 23 H 1.113661 1.770522 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8751677 1.0004871 0.9351614 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.7432196687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000033 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000082 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) = -0.335357520752E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.64D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.87D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.28D-07 Max=6.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.24D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.23D-08 Max=2.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012868889 0.000429043 -0.011703642 2 1 -0.000164842 -0.000126260 0.000488450 3 6 0.012868438 -0.000429555 -0.011703101 4 1 -0.000164769 0.000126233 0.000488390 5 6 0.002296440 0.000000110 0.000386497 6 8 0.000967829 0.000758474 0.002639164 7 8 0.000968096 -0.000757966 0.002638243 8 1 0.000141481 0.000000011 -0.000197681 9 1 0.000403348 -0.000000027 0.000066922 10 6 -0.015632922 0.005419136 0.009186735 11 1 -0.001743180 0.000575496 0.001144379 12 6 0.001305659 0.000914763 -0.001246182 13 1 0.000619907 -0.000155371 -0.000597523 14 6 0.001305862 -0.000914345 -0.001246266 15 1 0.000620035 0.000155436 -0.000597616 16 6 -0.015634373 -0.005419508 0.009187881 17 1 -0.001743255 -0.000575523 0.001144417 18 6 -0.000923118 -0.000054495 0.000182223 19 1 0.000276276 0.000124644 -0.001153471 20 1 0.001006016 0.000131282 0.000932177 21 6 -0.000923694 0.000054310 0.000181472 22 1 0.000276068 -0.000124601 -0.001153368 23 1 0.001005808 -0.000131286 0.000931902 ------------------------------------------------------------------- Cartesian Forces: Max 0.015634373 RMS 0.004460037 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 = 0.000000806 at pt 34 Maximum DWI gradient std dev = 0.004027548 at pt 35 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 = 0.26976 NET REACTION COORDINATE UP TO THIS POINT = 1.75348 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805878 -0.673725 -1.030604 2 1 0 0.336004 -1.449336 -1.596501 3 6 0 0.805876 0.673694 -1.030631 4 1 0 0.335984 1.449283 -1.596541 5 6 0 2.407841 0.000014 0.458717 6 8 0 1.788866 1.166170 -0.155663 7 8 0 1.788860 -1.166168 -0.155608 8 1 0 3.474597 0.000006 0.202380 9 1 0 2.167081 0.000039 1.529789 10 6 0 -1.316494 1.395485 0.153899 11 1 0 -1.107741 2.458966 0.049275 12 6 0 -2.104491 0.728070 -0.712546 13 1 0 -2.643097 1.228628 -1.512341 14 6 0 -2.104465 -0.728117 -0.712533 15 1 0 -2.643045 -1.228709 -1.512323 16 6 0 -1.316448 -1.395483 0.153933 17 1 0 -1.107651 -2.458958 0.049336 18 6 0 -0.814500 -0.771018 1.423131 19 1 0 0.192110 -1.158709 1.677037 20 1 0 -1.488421 -1.130194 2.233645 21 6 0 -0.814486 0.771070 1.423099 22 1 0 0.192146 1.158756 1.676928 23 1 0 -1.488349 1.130293 2.233640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068921 0.000000 3 C 1.347419 2.246830 0.000000 4 H 2.246831 2.898619 1.068921 0.000000 5 C 2.288731 3.258381 2.288732 3.258383 0.000000 6 O 2.262080 3.320798 1.405124 2.065708 1.456198 7 O 1.405124 2.065708 2.262082 3.320801 1.456198 8 H 3.015995 3.897092 3.015998 3.897103 1.097121 9 H 2.976986 3.902207 2.976985 3.902200 1.097798 10 C 3.192043 3.726614 2.535457 2.407824 3.988850 11 H 3.826464 4.479709 2.831134 2.410914 4.309687 12 C 3.245988 3.387992 2.928203 2.693977 4.718376 13 H 3.968179 4.006696 3.526388 2.988428 5.559365 14 C 2.928178 2.693965 3.245974 3.387969 4.718359 15 H 3.526348 2.988393 3.968151 4.006663 5.559336 16 C 2.535415 2.407803 3.192012 3.726578 3.988814 17 H 2.831063 2.410862 3.826411 4.479658 4.309620 18 C 2.942093 3.301811 3.276241 3.920685 3.450807 19 H 2.818376 3.289562 3.326540 4.187915 2.781440 20 H 4.015905 4.254456 4.378733 4.965126 4.428160 21 C 3.276229 3.920691 2.942082 3.301785 3.450791 22 H 3.326467 4.187860 2.818301 3.289482 2.781371 23 H 4.378727 4.965151 4.015895 4.254436 4.428113 6 7 8 9 10 6 O 0.000000 7 O 2.332338 0.000000 8 H 2.080822 2.080823 0.000000 9 H 2.084144 2.084143 1.863226 0.000000 10 C 3.129165 4.037460 4.990416 3.996953 0.000000 11 H 3.178624 4.644767 5.202666 4.354618 1.088814 12 C 3.957308 4.365375 5.700297 4.878978 1.348002 13 H 4.635383 5.217089 6.471163 5.822525 2.136370 14 C 4.365371 3.957277 5.700277 4.878968 2.425137 15 H 5.217070 4.635340 6.471128 5.822507 3.379709 16 C 4.037437 3.129112 4.990375 3.996929 2.790967 17 H 4.644717 3.178535 5.202588 4.354570 3.861512 18 C 3.608713 3.070187 4.525601 3.081515 2.560601 19 H 3.363552 2.430690 3.780470 2.294535 3.334627 20 H 4.660761 4.055909 5.480414 3.890442 3.276271 21 C 3.070186 3.608687 4.525586 3.081496 1.500924 22 H 2.430629 3.363473 3.780407 2.294481 2.156768 23 H 4.055884 4.660723 5.480365 3.890379 2.103611 11 12 13 14 15 11 H 0.000000 12 C 2.137728 0.000000 13 H 2.511911 1.086428 0.000000 14 C 3.425099 1.456187 2.181437 0.000000 15 H 4.288904 2.181438 2.457337 1.086428 0.000000 16 C 3.861513 2.425133 3.379707 1.348002 2.136371 17 H 4.917923 3.425098 4.288906 2.137731 2.511917 18 C 3.522253 2.910749 3.994915 2.495378 3.488546 19 H 4.174541 3.813714 4.889776 3.342112 4.267906 20 H 4.218822 3.537333 4.574902 3.036633 3.921115 21 C 2.195992 2.495384 3.488551 2.910762 3.994928 22 H 2.455505 3.342098 4.267894 3.813691 4.889747 23 H 2.584896 3.036680 3.921159 3.537403 4.574981 16 17 18 19 20 16 C 0.000000 17 H 1.088814 0.000000 18 C 1.500924 2.195994 0.000000 19 H 2.156770 2.455491 1.108168 0.000000 20 H 2.103606 2.584919 1.113602 1.770540 0.000000 21 C 2.560606 3.522251 1.542088 2.191294 2.173932 22 H 3.334592 4.174491 2.191296 2.317465 2.893706 23 H 3.276320 4.218866 2.173932 2.893662 2.260487 21 22 23 21 C 0.000000 22 H 1.108169 0.000000 23 H 1.113601 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8669445 0.9956517 0.9313500 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3416854285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000069 0.000000 0.000162 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.364693857358E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.94D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.55D-05 Max=2.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.50D-06 Max=5.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.84D-07 Max=6.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.21D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=3.45D-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 0.011620819 0.000266859 -0.010209014 2 1 0.000184774 -0.000052038 0.000043569 3 6 0.011620494 -0.000267283 -0.010208606 4 1 0.000184841 0.000052011 0.000043505 5 6 0.002240873 0.000000069 0.000228470 6 8 0.001250703 0.000432814 0.002177483 7 8 0.001251059 -0.000432397 0.002176643 8 1 0.000149031 0.000000014 -0.000167837 9 1 0.000380067 -0.000000025 0.000051880 10 6 -0.014139695 0.004335141 0.008161047 11 1 -0.001864432 0.000522519 0.001154678 12 6 0.000964932 0.000625028 -0.001182106 13 1 0.000515535 -0.000120246 -0.000495213 14 6 0.000965083 -0.000624638 -0.001182076 15 1 0.000515639 0.000120300 -0.000495276 16 6 -0.014140917 -0.004335441 0.008162010 17 1 -0.001864523 -0.000522558 0.001154718 18 6 -0.001102909 -0.000129025 0.000526062 19 1 0.000222400 0.000115614 -0.001094754 20 1 0.000963824 0.000074350 0.000862143 21 6 -0.001103458 0.000128866 0.000525428 22 1 0.000222217 -0.000115582 -0.001094665 23 1 0.000963643 -0.000074352 0.000861910 ------------------------------------------------------------------- Cartesian Forces: Max 0.014140917 RMS 0.003980481 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 = 0.000000335 at pt 33 Maximum DWI gradient std dev = 0.003109282 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26993 NET REACTION COORDINATE UP TO THIS POINT = 2.02342 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819272 -0.673371 -1.042182 2 1 0 0.339916 -1.450174 -1.597973 3 6 0 0.819270 0.673339 -1.042208 4 1 0 0.339897 1.450121 -1.598014 5 6 0 2.410533 0.000014 0.458938 6 8 0 1.790110 1.166480 -0.153870 7 8 0 1.790104 -1.166476 -0.153816 8 1 0 3.476805 0.000006 0.200138 9 1 0 2.172346 0.000039 1.530470 10 6 0 -1.332790 1.400169 0.163265 11 1 0 -1.134588 2.466375 0.065672 12 6 0 -2.103500 0.728690 -0.713969 13 1 0 -2.636502 1.227206 -1.519003 14 6 0 -2.103474 -0.728737 -0.713956 15 1 0 -2.636449 -1.227287 -1.518986 16 6 0 -1.332746 -1.400167 0.163299 17 1 0 -1.134500 -2.466368 0.065734 18 6 0 -0.815912 -0.771139 1.423856 19 1 0 0.195615 -1.157280 1.661967 20 1 0 -1.475516 -1.129680 2.246123 21 6 0 -0.815899 0.771191 1.423823 22 1 0 0.195649 1.157328 1.661859 23 1 0 -1.475446 1.129779 2.246115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068694 0.000000 3 C 1.346710 2.246767 0.000000 4 H 2.246768 2.900294 1.068694 0.000000 5 C 2.288869 3.259046 2.288870 3.259048 0.000000 6 O 2.262007 3.321953 1.405298 2.066185 1.456400 7 O 1.405298 2.066185 2.262009 3.321956 1.456400 8 H 3.009864 3.895677 3.009867 3.895687 1.097230 9 H 2.983761 3.904878 2.983760 3.904871 1.097686 10 C 3.222428 3.744911 2.571538 2.429502 4.007534 11 H 3.860430 4.503469 2.874011 2.444327 4.336529 12 C 3.258235 3.391046 2.941664 2.696699 4.720506 13 H 3.972647 4.004206 3.532203 2.985780 5.557950 14 C 2.941639 2.696685 3.258220 3.391023 4.720489 15 H 3.532162 2.985743 3.972617 4.004172 5.557920 16 C 2.571498 2.429481 3.222398 3.744876 4.007499 17 H 2.873942 2.444274 3.860378 4.503419 4.336463 18 C 2.960529 3.305825 3.292690 3.924485 3.454807 19 H 2.817009 3.276251 3.324557 4.176940 2.773530 20 H 4.035743 4.263284 4.396595 4.972775 4.423983 21 C 3.292678 3.924490 2.960517 3.305799 3.454791 22 H 3.324485 4.176887 2.816936 3.276172 2.773465 23 H 4.396588 4.972797 4.035731 4.263263 4.423936 6 7 8 9 10 6 O 0.000000 7 O 2.332956 0.000000 8 H 2.081087 2.081088 0.000000 9 H 2.084153 2.084151 1.863169 0.000000 10 C 3.147649 4.054711 5.009394 4.014423 0.000000 11 H 3.208082 4.669006 5.231253 4.377701 1.088854 12 C 3.957976 4.366415 5.701437 4.883779 1.347003 13 H 4.632728 5.214239 6.467920 5.824967 2.135323 14 C 4.366410 3.957945 5.701417 4.883769 2.428108 15 H 5.214219 4.632684 6.467883 5.824948 3.381275 16 C 4.054689 3.147597 5.009354 4.014400 2.800337 17 H 4.668956 3.207995 5.231176 4.377653 3.872846 18 C 3.610393 3.071915 4.529853 3.088004 2.563363 19 H 3.352542 2.416516 3.773919 2.294372 3.335068 20 H 4.657965 4.052819 5.476106 3.885270 3.280062 21 C 3.071914 3.610368 4.529839 3.087986 1.500599 22 H 2.416457 3.352466 3.773859 2.294322 2.154270 23 H 4.052794 4.657927 5.476057 3.885209 2.105166 11 12 13 14 15 11 H 0.000000 12 C 2.136862 0.000000 13 H 2.510474 1.086595 0.000000 14 C 3.428600 1.457427 2.181269 0.000000 15 H 4.290672 2.181269 2.454494 1.086595 0.000000 16 C 3.872848 2.428105 3.381274 1.347003 2.135324 17 H 4.932743 3.428599 4.290675 2.136864 2.510479 18 C 3.525296 2.911643 3.996041 2.495967 3.490378 19 H 4.177137 3.806296 4.881109 3.333837 4.259571 20 H 4.219267 3.551063 4.591184 3.052401 3.941235 21 C 2.195401 2.495972 3.490382 2.911655 3.996053 22 H 2.455799 3.333822 4.259558 3.806271 4.881079 23 H 2.580117 3.052445 3.941275 3.551129 4.591260 16 17 18 19 20 16 C 0.000000 17 H 1.088854 0.000000 18 C 1.500599 2.195403 0.000000 19 H 2.154272 2.455784 1.108598 0.000000 20 H 2.105161 2.580140 1.113442 1.770503 0.000000 21 C 2.563367 3.525294 1.542330 2.190633 2.173611 22 H 3.335034 4.177090 2.190635 2.314608 2.892156 23 H 3.280109 4.219310 2.173611 2.892113 2.259460 21 22 23 21 C 0.000000 22 H 1.108599 0.000000 23 H 1.113441 1.770501 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8589444 0.9905213 0.9274308 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.9231145828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000081 0.000000 0.000105 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391207593474E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.48D-05 Max=2.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=4.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.44D-07 Max=6.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.05D-08 Max=2.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.22D-09 Max=3.39D-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 0.010472363 0.000175507 -0.008914455 2 1 0.000375448 -0.000019527 -0.000195988 3 6 0.010472149 -0.000175861 -0.008914174 4 1 0.000375511 0.000019501 -0.000196052 5 6 0.002195413 0.000000045 0.000145936 6 8 0.001440556 0.000236285 0.001741718 7 8 0.001440963 -0.000235950 0.001740949 8 1 0.000153124 0.000000015 -0.000142134 9 1 0.000349275 -0.000000023 0.000040173 10 6 -0.012761492 0.003397759 0.007272866 11 1 -0.001856796 0.000441355 0.001119410 12 6 0.000727461 0.000441632 -0.001113383 13 1 0.000416771 -0.000088257 -0.000402049 14 6 0.000727562 -0.000441276 -0.001113272 15 1 0.000416849 0.000088299 -0.000402084 16 6 -0.012762505 -0.003397989 0.007273665 17 1 -0.001856895 -0.000441397 0.001119449 18 6 -0.001225085 -0.000132538 0.000712772 19 1 0.000166532 0.000108609 -0.001016270 20 1 0.000896094 0.000035855 0.000773530 21 6 -0.001225602 0.000132401 0.000712249 22 1 0.000166372 -0.000108586 -0.001016189 23 1 0.000895932 -0.000035858 0.000773334 ------------------------------------------------------------------- Cartesian Forces: Max 0.012762505 RMS 0.003555075 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 = 0.000000060 at pt 32 Maximum DWI gradient std dev = 0.003157380 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27002 NET REACTION COORDINATE UP TO THIS POINT = 2.29344 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832638 -0.673111 -1.053409 2 1 0 0.346589 -1.450522 -1.602194 3 6 0 0.832636 0.673079 -1.053434 4 1 0 0.346571 1.450469 -1.602235 5 6 0 2.413449 0.000014 0.459095 6 8 0 1.791654 1.166664 -0.152303 7 8 0 1.791649 -1.166660 -0.152250 8 1 0 3.479292 0.000007 0.198052 9 1 0 2.177665 0.000039 1.531049 10 6 0 -1.349079 1.404201 0.172535 11 1 0 -1.163550 2.473442 0.083030 12 6 0 -2.102689 0.729165 -0.715454 13 1 0 -2.630634 1.226083 -1.524988 14 6 0 -2.102663 -0.729211 -0.715441 15 1 0 -2.630580 -1.226164 -1.524972 16 6 0 -1.349037 -1.404200 0.172570 17 1 0 -1.163464 -2.473435 0.083092 18 6 0 -0.817620 -0.771252 1.424840 19 1 0 0.198683 -1.155840 1.646608 20 1 0 -1.462433 -1.129606 2.258544 21 6 0 -0.817608 0.771304 1.424807 22 1 0 0.198714 1.155888 1.646501 23 1 0 -1.462365 1.129705 2.258533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068540 0.000000 3 C 1.346189 2.246566 0.000000 4 H 2.246567 2.900991 1.068540 0.000000 5 C 2.289045 3.259583 2.289046 3.259584 0.000000 6 O 2.261962 3.322659 1.405482 2.066668 1.456540 7 O 1.405482 2.066667 2.261964 3.322661 1.456539 8 H 3.004000 3.893423 3.004003 3.893432 1.097344 9 H 2.990259 3.908219 2.990258 3.908212 1.097578 10 C 3.252392 3.764890 2.607186 2.455031 4.026224 11 H 3.895774 4.529680 2.918496 2.483356 4.365111 12 C 3.270586 3.396513 2.955250 2.702875 4.723000 13 H 3.977886 4.004252 3.538702 2.986647 5.557212 14 C 2.955226 2.702860 3.270570 3.396491 4.722983 15 H 3.538661 2.986609 3.977855 4.004218 5.557181 16 C 2.607148 2.455010 3.252363 3.764857 4.026191 17 H 2.918429 2.483304 3.895723 4.529631 4.365047 18 C 2.979044 3.313567 3.309272 3.931230 3.459382 19 H 2.815141 3.265490 3.322209 4.167697 2.766112 20 H 4.055216 4.275610 4.414319 4.983463 4.420013 21 C 3.309260 3.931234 2.979032 3.313542 3.459366 22 H 3.322139 4.167644 2.815069 3.265414 2.766050 23 H 4.414311 4.983482 4.055202 4.275590 4.419968 6 7 8 9 10 6 O 0.000000 7 O 2.333324 0.000000 8 H 2.081335 2.081336 0.000000 9 H 2.084152 2.084151 1.863092 0.000000 10 C 3.166410 4.071730 5.028477 4.031769 0.000000 11 H 3.239797 4.694561 5.261853 4.402068 1.088903 12 C 3.959097 4.367747 5.703040 4.888745 1.346152 13 H 4.630813 5.212122 6.465549 5.827717 2.134407 14 C 4.367742 3.959067 5.703020 4.888735 2.430604 15 H 5.212101 4.630768 6.465511 5.827697 3.382690 16 C 4.071710 3.166360 5.028439 4.031746 2.808401 17 H 4.694513 3.239713 5.261778 4.402022 3.883107 18 C 3.612646 3.074385 4.534678 3.094819 2.565797 19 H 3.341805 2.402821 3.767849 2.294729 3.335007 20 H 4.655547 4.049981 5.471955 3.880162 3.283971 21 C 3.074383 3.612621 4.534663 3.094802 1.500402 22 H 2.402764 3.341732 3.767792 2.294682 2.151720 23 H 4.049955 4.655510 5.471907 3.880103 2.107029 11 12 13 14 15 11 H 0.000000 12 C 2.135898 0.000000 13 H 2.508777 1.086738 0.000000 14 C 3.431687 1.458376 2.181123 0.000000 15 H 4.292427 2.181123 2.452247 1.086738 0.000000 16 C 3.883108 2.430601 3.382689 1.346152 2.134408 17 H 4.946878 3.431686 4.292430 2.135900 2.508782 18 C 3.528196 2.912647 3.997231 2.496779 3.492157 19 H 4.179969 3.798538 4.872127 3.325279 4.250717 20 H 4.219497 3.565056 4.607504 3.068355 3.960920 21 C 2.194839 2.496783 3.492160 2.912657 3.997242 22 H 2.456859 3.325264 4.250704 3.798513 4.872096 23 H 2.574438 3.068395 3.960956 3.565119 4.607576 16 17 18 19 20 16 C 0.000000 17 H 1.088903 0.000000 18 C 1.500402 2.194840 0.000000 19 H 2.151722 2.456844 1.109036 0.000000 20 H 2.107024 2.574461 1.113222 1.770440 0.000000 21 C 2.565800 3.528194 1.542557 2.189960 2.173563 22 H 3.334974 4.179924 2.189963 2.311727 2.890932 23 H 3.284016 4.219539 2.173563 2.890890 2.259311 21 22 23 21 C 0.000000 22 H 1.109036 0.000000 23 H 1.113221 1.770438 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8512617 0.9851527 0.9234202 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.4948408070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000077 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.415119072293E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.55D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.05D-07 Max=6.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.14D-07 Max=1.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.97D-08 Max=1.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=3.33D-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 0.009420368 0.000118882 -0.007776999 2 1 0.000469141 -0.000005860 -0.000312255 3 6 0.009420238 -0.000119182 -0.007776826 4 1 0.000469201 0.000005834 -0.000312318 5 6 0.002132794 0.000000032 0.000089473 6 8 0.001581119 0.000111114 0.001343195 7 8 0.001581547 -0.000110851 0.001342489 8 1 0.000154284 0.000000015 -0.000117951 9 1 0.000315395 -0.000000021 0.000030008 10 6 -0.011487139 0.002615358 0.006481988 11 1 -0.001773935 0.000352545 0.001054390 12 6 0.000542387 0.000321298 -0.001026243 13 1 0.000332812 -0.000061920 -0.000323837 14 6 0.000542440 -0.000320981 -0.001026076 15 1 0.000332866 0.000061951 -0.000323850 16 6 -0.011487972 -0.002615527 0.006482643 17 1 -0.001774034 -0.000352584 0.001054428 18 6 -0.001311026 -0.000110819 0.000805591 19 1 0.000111851 0.000100228 -0.000926492 20 1 0.000813803 0.000012810 0.000680027 21 6 -0.001311511 0.000110702 0.000805170 22 1 0.000111713 -0.000100210 -0.000926418 23 1 0.000813657 -0.000012814 0.000679863 ------------------------------------------------------------------- Cartesian Forces: Max 0.011487972 RMS 0.003173630 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 = 0.000000098 at pt 71 Maximum DWI gradient std dev = 0.003582780 at pt 72 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 = 0.27006 NET REACTION COORDINATE UP TO THIS POINT = 2.56350 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846006 -0.672912 -1.064312 2 1 0 0.355200 -1.450630 -1.608202 3 6 0 0.846003 0.672880 -1.064338 4 1 0 0.355183 1.450576 -1.608244 5 6 0 2.416589 0.000014 0.459196 6 8 0 1.793516 1.166754 -0.150983 7 8 0 1.793511 -1.166751 -0.150931 8 1 0 3.482057 0.000007 0.196152 9 1 0 2.182972 0.000038 1.531516 10 6 0 -1.365377 1.407622 0.181735 11 1 0 -1.193894 2.479959 0.101021 12 6 0 -2.102048 0.729533 -0.716972 13 1 0 -2.625432 1.225231 -1.530367 14 6 0 -2.102022 -0.729579 -0.716958 15 1 0 -2.625377 -1.225311 -1.530351 16 6 0 -1.365335 -1.407621 0.181771 17 1 0 -1.193809 -2.479953 0.101085 18 6 0 -0.819638 -0.771338 1.426030 19 1 0 0.201202 -1.154414 1.631154 20 1 0 -1.449406 -1.129836 2.270758 21 6 0 -0.819626 0.771390 1.425996 22 1 0 0.201230 1.154463 1.631048 23 1 0 -1.449341 1.129934 2.270744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068434 0.000000 3 C 1.345792 2.246324 0.000000 4 H 2.246324 2.901206 1.068433 0.000000 5 C 2.289244 3.260034 2.289245 3.260036 0.000000 6 O 2.261928 3.323091 1.405670 2.067115 1.456647 7 O 1.405670 2.067115 2.261929 3.323093 1.456647 8 H 2.998392 3.890665 2.998395 3.890673 1.097457 9 H 2.996442 3.911907 2.996441 3.911901 1.097473 10 C 3.281992 3.786009 2.642488 2.483183 4.044949 11 H 3.931895 4.557485 2.963913 2.526036 4.394770 12 C 3.283066 3.403744 2.968986 2.711504 4.725849 13 H 3.983847 4.006302 3.545862 2.990136 5.557112 14 C 2.968962 2.711488 3.283050 3.403722 4.725832 15 H 3.545820 2.990096 3.983815 4.006267 5.557080 16 C 2.642452 2.483162 3.281964 3.785978 4.044917 17 H 2.963848 2.525984 3.931845 4.557438 4.394708 18 C 2.997643 3.323889 3.325967 3.940041 3.464523 19 H 2.813033 3.256514 3.319706 4.159734 2.759372 20 H 4.074358 4.290203 4.431879 4.996171 4.416361 21 C 3.325955 3.940044 2.997630 3.323866 3.464508 22 H 3.319639 4.159681 2.812962 3.256440 2.759312 23 H 4.431870 4.996188 4.074343 4.290183 4.416316 6 7 8 9 10 6 O 0.000000 7 O 2.333505 0.000000 8 H 2.081580 2.081580 0.000000 9 H 2.084156 2.084155 1.863013 0.000000 10 C 3.185486 4.088598 5.047693 4.048948 0.000000 11 H 3.273015 4.720864 5.293744 4.427138 1.088957 12 C 3.960672 4.369402 5.705105 4.893798 1.345422 13 H 4.629602 5.210708 6.464013 5.830693 2.133612 14 C 4.369396 3.960641 5.705085 4.893787 2.432678 15 H 5.210686 4.629557 6.463975 5.830672 3.383958 16 C 4.088578 3.185438 5.047656 4.048926 2.815243 17 H 4.720818 3.272933 5.293672 4.427092 3.892195 18 C 3.615487 3.077613 4.540060 3.101905 2.567872 19 H 3.331561 2.389859 3.762436 2.295671 3.334518 20 H 4.653569 4.047524 5.468077 3.875212 3.287821 21 C 3.077611 3.615463 4.540046 3.101889 1.500273 22 H 2.389803 3.331492 3.762382 2.295627 2.149152 23 H 4.047498 4.653532 5.468030 3.875155 2.109056 11 12 13 14 15 11 H 0.000000 12 C 2.134911 0.000000 13 H 2.507005 1.086858 0.000000 14 C 3.434374 1.459112 2.181026 0.000000 15 H 4.294129 2.181026 2.450542 1.086857 0.000000 16 C 3.892196 2.432676 3.383957 1.345422 2.133613 17 H 4.959912 3.434373 4.294132 2.134913 2.507010 18 C 3.530814 2.913700 3.998433 2.497729 3.493848 19 H 4.182854 3.790503 4.862899 3.316467 4.241425 20 H 4.219439 3.579067 4.623627 3.084244 3.980007 21 C 2.194275 2.497732 3.493850 2.913709 3.998442 22 H 2.458514 3.316451 4.241412 3.790477 4.862867 23 H 2.568173 3.084281 3.980040 3.579126 4.623696 16 17 18 19 20 16 C 0.000000 17 H 1.088957 0.000000 18 C 1.500274 2.194276 0.000000 19 H 2.149154 2.458499 1.109476 0.000000 20 H 2.109052 2.568196 1.112967 1.770369 0.000000 21 C 2.567875 3.530812 1.542728 2.189270 2.173685 22 H 3.334487 4.182810 2.189272 2.308877 2.889957 23 H 3.287864 4.219479 2.173685 2.889916 2.259770 21 22 23 21 C 0.000000 22 H 1.109476 0.000000 23 H 1.112966 1.770367 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8439353 0.9795712 0.9193136 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.0604404682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000064 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000079 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) = -0.436593714911E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.76D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.40D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=4.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.68D-07 Max=6.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.11D-07 Max=1.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.90D-08 Max=1.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008452608 0.000081390 -0.006764425 2 1 0.000506040 -0.000000492 -0.000359253 3 6 0.008452548 -0.000081646 -0.006764334 4 1 0.000506096 0.000000469 -0.000359313 5 6 0.002051417 0.000000023 0.000043464 6 8 0.001695102 0.000029989 0.000983140 7 8 0.001695535 -0.000029789 0.000982501 8 1 0.000153319 0.000000014 -0.000094746 9 1 0.000280242 -0.000000018 0.000020800 10 6 -0.010303724 0.001977473 0.005761328 11 1 -0.001649628 0.000267192 0.000971357 12 6 0.000383671 0.000240053 -0.000916481 13 1 0.000264919 -0.000041891 -0.000260392 14 6 0.000383679 -0.000239776 -0.000916279 15 1 0.000264950 0.000041914 -0.000260389 16 6 -0.010304407 -0.001977594 0.005761861 17 1 -0.001649723 -0.000267224 0.000971390 18 6 -0.001375662 -0.000085483 0.000842905 19 1 0.000060619 0.000090436 -0.000831368 20 1 0.000724073 0.000000488 0.000588545 21 6 -0.001376116 0.000085385 0.000842577 22 1 0.000060500 -0.000090422 -0.000831298 23 1 0.000723940 -0.000000493 0.000588410 ------------------------------------------------------------------- Cartesian Forces: Max 0.010304407 RMS 0.002828333 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 = 0.000000183 at pt 70 Maximum DWI gradient std dev = 0.004119682 at pt 72 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 = 0.27008 NET REACTION COORDINATE UP TO THIS POINT = 2.83358 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859405 -0.672758 -1.074912 2 1 0 0.365250 -1.450618 -1.615408 3 6 0 0.859402 0.672725 -1.074937 4 1 0 0.365234 1.450564 -1.615452 5 6 0 2.419956 0.000014 0.459238 6 8 0 1.795732 1.166774 -0.149936 7 8 0 1.795727 -1.166769 -0.149884 8 1 0 3.485113 0.000007 0.194483 9 1 0 2.188208 0.000038 1.531859 10 6 0 -1.381698 1.410485 0.190877 11 1 0 -1.225126 2.485814 0.119395 12 6 0 -2.101590 0.729822 -0.718478 13 1 0 -2.620807 1.224605 -1.535225 14 6 0 -2.101564 -0.729867 -0.718465 15 1 0 -2.620752 -1.224685 -1.535208 16 6 0 -1.381657 -1.410484 0.190914 17 1 0 -1.225043 -2.485809 0.119459 18 6 0 -0.821997 -0.771393 1.427394 19 1 0 0.203077 -1.153030 1.615762 20 1 0 -1.436641 -1.130265 2.282675 21 6 0 -0.821986 0.771445 1.427360 22 1 0 0.203103 1.153078 1.615657 23 1 0 -1.436578 1.130363 2.282658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068360 0.000000 3 C 1.345483 2.246082 0.000000 4 H 2.246082 2.901183 1.068360 0.000000 5 C 2.289445 3.260416 2.289446 3.260417 0.000000 6 O 2.261894 3.323346 1.405854 2.067511 1.456735 7 O 1.405854 2.067510 2.261895 3.323347 1.456734 8 H 2.993045 3.887617 2.993047 3.887625 1.097568 9 H 3.002271 3.915721 3.002269 3.915716 1.097371 10 C 3.311294 3.807940 2.677518 2.513206 4.063744 11 H 3.968402 4.586321 3.009814 2.571125 4.425078 12 C 3.295720 3.412346 2.982918 2.721994 4.729061 13 H 3.990458 4.009961 3.553631 2.995653 5.557589 14 C 2.982894 2.721977 3.295703 3.412325 4.729044 15 H 3.553588 2.995611 3.990425 4.009926 5.557557 16 C 2.677483 2.513184 3.311267 3.807911 4.063713 17 H 3.009751 2.571073 3.968354 4.586276 4.425018 18 C 3.016352 3.336098 3.342790 3.950383 3.470252 19 H 2.810899 3.248895 3.317228 4.152799 2.753472 20 H 4.093230 4.306332 4.449286 5.010272 4.413139 21 C 3.342777 3.950384 3.016339 3.336076 3.470238 22 H 3.317163 4.152747 2.810830 3.248823 2.753415 23 H 4.449277 5.010287 4.093214 4.306312 4.413094 6 7 8 9 10 6 O 0.000000 7 O 2.333543 0.000000 8 H 2.081820 2.081821 0.000000 9 H 2.084165 2.084164 1.862938 0.000000 10 C 3.204935 4.105410 5.067081 4.065934 0.000000 11 H 3.307264 4.747572 5.326465 4.452526 1.089016 12 C 3.962737 4.371435 5.707660 4.898875 1.344795 13 H 4.629059 5.209954 6.463265 5.833798 2.132926 14 C 4.371429 3.962707 5.707640 4.898863 2.434383 15 H 5.209931 4.629014 6.463226 5.833776 3.385077 16 C 4.105391 3.204889 5.067045 4.065912 2.820970 17 H 4.747527 3.307184 5.326394 4.452481 3.900096 18 C 3.618973 3.081657 4.546023 3.109236 2.569598 19 H 3.322006 2.377862 3.757830 2.297248 3.333679 20 H 4.652120 4.045600 5.464588 3.870509 3.291512 21 C 3.081654 3.618949 4.546009 3.109221 1.500180 22 H 2.377808 3.321939 3.757778 2.297208 2.146590 23 H 4.045574 4.652083 5.464542 3.870453 2.111167 11 12 13 14 15 11 H 0.000000 12 C 2.133947 0.000000 13 H 2.505263 1.086955 0.000000 14 C 3.436679 1.459690 2.180980 0.000000 15 H 4.295729 2.180980 2.449290 1.086955 0.000000 16 C 3.900097 2.434381 3.385077 1.344795 2.132927 17 H 4.971623 3.436678 4.295731 2.133948 2.505267 18 C 3.533097 2.914751 3.999605 2.498745 3.495427 19 H 4.185698 3.782235 4.853472 3.307424 4.231756 20 H 4.219069 3.592910 4.639399 3.099884 3.998408 21 C 2.193709 2.498748 3.495429 2.914759 3.999613 22 H 2.460655 3.307408 4.231742 3.782208 4.853439 23 H 2.561575 3.099918 3.998439 3.592966 4.639464 16 17 18 19 20 16 C 0.000000 17 H 1.089016 0.000000 18 C 1.500181 2.193710 0.000000 19 H 2.146592 2.460640 1.109913 0.000000 20 H 2.111164 2.561597 1.112691 1.770302 0.000000 21 C 2.569600 3.533095 1.542837 2.188573 2.173905 22 H 3.333648 4.185655 2.188575 2.306108 2.889175 23 H 3.291552 4.219108 2.173905 2.889136 2.260628 21 22 23 21 C 0.000000 22 H 1.109913 0.000000 23 H 1.112691 1.770300 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8369757 0.9737829 0.9150944 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6210677444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000045 0.000000 0.000043 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455782677413E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=1.22D-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=4.08D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.26D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.96D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.56D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.32D-07 Max=6.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.08D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.21D-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 0.007558462 0.000055556 -0.005856379 2 1 0.000510339 0.000001424 -0.000368671 3 6 0.007558449 -0.000055773 -0.005856345 4 1 0.000510392 -0.000001444 -0.000368726 5 6 0.001956372 0.000000017 0.000004682 6 8 0.001792708 -0.000020949 0.000660281 7 8 0.001793129 0.000021095 0.000659710 8 1 0.000150938 0.000000014 -0.000072351 9 1 0.000244896 -0.000000016 0.000012494 10 6 -0.009200295 0.001467350 0.005095060 11 1 -0.001504189 0.000190701 0.000878568 12 6 0.000238671 0.000184077 -0.000786731 13 1 0.000210708 -0.000027560 -0.000209171 14 6 0.000238636 -0.000183840 -0.000786516 15 1 0.000210721 0.000027576 -0.000209157 16 6 -0.009200848 -0.001467430 0.005095491 17 1 -0.001504277 -0.000190728 0.000878597 18 6 -0.001427903 -0.000064646 0.000847175 19 1 0.000014321 0.000080191 -0.000734912 20 1 0.000631498 -0.000005233 0.000502463 21 6 -0.001428325 0.000064570 0.000846929 22 1 0.000014220 -0.000080178 -0.000734846 23 1 0.000631376 0.000005227 0.000502354 ------------------------------------------------------------------- Cartesian Forces: Max 0.009200848 RMS 0.002513899 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 = 0.000000229 at pt 69 Maximum DWI gradient std dev = 0.004696337 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27009 NET REACTION COORDINATE UP TO THIS POINT = 3.10367 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872858 -0.672636 -1.085218 2 1 0 0.376438 -1.450547 -1.623461 3 6 0 0.872856 0.672603 -1.085243 4 1 0 0.376424 1.450493 -1.623506 5 6 0 2.423557 0.000014 0.459221 6 8 0 1.798355 1.166739 -0.149188 7 8 0 1.798351 -1.166734 -0.149137 8 1 0 3.488482 0.000007 0.193101 9 1 0 2.193311 0.000037 1.532064 10 6 0 -1.398047 1.412848 0.199958 11 1 0 -1.256889 2.490955 0.137943 12 6 0 -2.101347 0.730050 -0.719924 13 1 0 -2.616687 1.224160 -1.539632 14 6 0 -2.101320 -0.730094 -0.719910 15 1 0 -2.616632 -1.224239 -1.539615 16 6 0 -1.398008 -1.412847 0.199996 17 1 0 -1.256808 -2.490950 0.138008 18 6 0 -0.824745 -0.771419 1.428920 19 1 0 0.204224 -1.151701 1.600578 20 1 0 -1.424331 -1.130822 2.294236 21 6 0 -0.824735 0.771471 1.428885 22 1 0 0.204248 1.151749 1.600475 23 1 0 -1.424270 1.130921 2.294216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068309 0.000000 3 C 1.345238 2.245857 0.000000 4 H 2.245857 2.901040 1.068309 0.000000 5 C 2.289632 3.260734 2.289633 3.260735 0.000000 6 O 2.261856 3.323479 1.406029 2.067853 1.456806 7 O 1.406029 2.067853 2.261857 3.323480 1.456806 8 H 2.987982 3.884433 2.987984 3.884440 1.097673 9 H 3.007699 3.919511 3.007698 3.919506 1.097272 10 C 3.340349 3.830495 2.712325 2.544639 4.082643 11 H 4.005029 4.615815 3.055880 2.617819 4.455748 12 C 3.308604 3.422105 2.997105 2.734016 4.732661 13 H 3.997656 4.014958 3.561965 3.002828 5.558597 14 C 2.997080 2.733998 3.308587 3.422084 4.732644 15 H 3.561922 3.002785 3.997622 4.014923 5.558565 16 C 2.712290 2.544617 3.340323 3.830467 4.082613 17 H 3.055819 2.617767 4.004981 4.615772 4.455689 18 C 3.035211 3.349789 3.359771 3.961944 3.476620 19 H 2.808928 3.242437 3.314934 4.146780 2.748560 20 H 4.111900 4.323580 4.466574 5.025396 4.410477 21 C 3.359759 3.961944 3.035199 3.349768 3.476606 22 H 3.314871 4.146729 2.808861 3.242367 2.748506 23 H 4.466564 5.025407 4.111884 4.323560 4.410434 6 7 8 9 10 6 O 0.000000 7 O 2.333473 0.000000 8 H 2.082055 2.082056 0.000000 9 H 2.084177 2.084176 1.862872 0.000000 10 C 3.224819 4.122266 5.086682 4.082695 0.000000 11 H 3.342232 4.774474 5.359703 4.477960 1.089075 12 C 3.965364 4.373926 5.710759 4.903923 1.344257 13 H 4.629172 5.209838 6.463281 5.836941 2.132337 14 C 4.373919 3.965334 5.710738 4.903911 2.435766 15 H 5.209815 4.629126 6.463243 5.836919 3.386044 16 C 4.122248 3.224775 5.086648 4.082673 2.825696 17 H 4.774431 3.342155 5.359635 4.477917 3.906844 18 C 3.623194 3.086612 4.552612 3.116801 2.571001 19 H 3.313321 2.367059 3.754168 2.299492 3.332555 20 H 4.651323 4.044384 5.461618 3.866146 3.294989 21 C 3.086609 3.623172 4.552599 3.116786 1.500105 22 H 2.367007 3.313257 3.754119 2.299455 2.144054 23 H 4.044356 4.651288 5.461573 3.866092 2.113312 11 12 13 14 15 11 H 0.000000 12 C 2.133033 0.000000 13 H 2.503613 1.087033 0.000000 14 C 3.438624 1.460144 2.180976 0.000000 15 H 4.297182 2.180976 2.448399 1.087033 0.000000 16 C 3.906845 2.435764 3.386044 1.344257 2.132338 17 H 4.981905 3.438624 4.297184 2.133035 2.503617 18 C 3.535033 2.915760 4.000712 2.499765 3.496871 19 H 4.188448 3.773775 4.843881 3.298175 4.221766 20 H 4.218401 3.606433 4.654697 3.115120 4.016058 21 C 2.193152 2.499767 3.496873 2.915766 4.000719 22 H 2.463208 3.298158 4.221752 3.773747 4.843847 23 H 2.554843 3.115152 4.016086 3.606485 4.654758 16 17 18 19 20 16 C 0.000000 17 H 1.089075 0.000000 18 C 1.500105 2.193153 0.000000 19 H 2.144056 2.463192 1.110342 0.000000 20 H 2.113309 2.554864 1.112405 1.770251 0.000000 21 C 2.571004 3.535031 1.542890 2.187881 2.174182 22 H 3.332525 4.188407 2.187884 2.303450 2.888547 23 H 3.295027 4.218439 2.174181 2.888509 2.261743 21 22 23 21 C 0.000000 22 H 1.110342 0.000000 23 H 1.112404 1.770249 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8303789 0.9677825 0.9107377 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1763671183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000023 0.000000 0.000037 Rot= 1.000000 0.000000 -0.000071 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) = -0.472835352815E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.14D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.41D-06 Max=3.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.99D-07 Max=6.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.06D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-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 0.006731125 0.000037415 -0.005040824 2 1 0.000495849 0.000001991 -0.000357790 3 6 0.006731146 -0.000037600 -0.005040829 4 1 0.000495897 -0.000002008 -0.000357840 5 6 0.001852734 0.000000015 -0.000026545 6 8 0.001877320 -0.000050075 0.000373557 7 8 0.001877719 0.000050176 0.000373053 8 1 0.000147611 0.000000013 -0.000050723 9 1 0.000210155 -0.000000014 0.000005183 10 6 -0.008169017 0.001066804 0.004474736 11 1 -0.001349649 0.000125351 0.000781658 12 6 0.000101407 0.000145019 -0.000643189 13 1 0.000166769 -0.000017794 -0.000167251 14 6 0.000101337 -0.000144821 -0.000642972 15 1 0.000166767 0.000017806 -0.000167229 16 6 -0.008169467 -0.001066853 0.004475081 17 1 -0.001349727 -0.000125371 0.000781683 18 6 -0.001471727 -0.000050001 0.000831602 19 1 -0.000026119 0.000070379 -0.000639783 20 1 0.000539151 -0.000007233 0.000423402 21 6 -0.001472118 0.000049944 0.000831426 22 1 -0.000026205 -0.000070367 -0.000639721 23 1 0.000539041 0.000007226 0.000423315 ------------------------------------------------------------------- Cartesian Forces: Max 0.008169467 RMS 0.002227011 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= -0.0000036590 Current lowest Hessian eigenvalue = 0.0000049047 Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000250 at pt 69 Maximum DWI gradient std dev = 0.005292499 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 = 0.27008 NET REACTION COORDINATE UP TO THIS POINT = 3.37375 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886386 -0.672539 -1.095234 2 1 0 0.388584 -1.450445 -1.632138 3 6 0 0.886383 0.672505 -1.095259 4 1 0 0.388570 1.450389 -1.632185 5 6 0 2.427406 0.000014 0.459144 6 8 0 1.801449 1.166665 -0.148773 7 8 0 1.801446 -1.166661 -0.148723 8 1 0 3.492197 0.000008 0.192078 9 1 0 2.198219 0.000037 1.532119 10 6 0 -1.414417 1.414768 0.208962 11 1 0 -1.288890 2.495367 0.156480 12 6 0 -2.101362 0.730229 -0.721255 13 1 0 -2.613036 1.223851 -1.543632 14 6 0 -2.101336 -0.730273 -0.721241 15 1 0 -2.612981 -1.223930 -1.543615 16 6 0 -1.414379 -1.414767 0.209000 17 1 0 -1.288811 -2.495363 0.156546 18 6 0 -0.827944 -0.771424 1.430604 19 1 0 0.204563 -1.150430 1.585752 20 1 0 -1.412674 -1.131461 2.305395 21 6 0 -0.827934 0.771476 1.430569 22 1 0 0.204584 1.150478 1.585650 23 1 0 -1.412616 1.131559 2.305373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068275 0.000000 3 C 1.345044 2.245653 0.000000 4 H 2.245653 2.900834 1.068275 0.000000 5 C 2.289795 3.260995 2.289796 3.260996 0.000000 6 O 2.261813 3.323526 1.406192 2.068148 1.456866 7 O 1.406191 2.068147 2.261814 3.323526 1.456866 8 H 2.983243 3.881236 2.983246 3.881242 1.097773 9 H 3.012681 3.923162 3.012680 3.923158 1.097178 10 C 3.369194 3.853557 2.746931 2.577180 4.101673 11 H 4.041564 4.645698 3.101853 2.665554 4.486563 12 C 3.321785 3.432911 3.011616 2.747396 4.736697 13 H 4.005410 4.021120 3.570848 3.011445 5.560121 14 C 3.011592 2.747378 3.321768 3.432891 4.736679 15 H 3.570805 3.011401 4.005376 4.021087 5.560088 16 C 2.746898 2.577157 3.369169 3.853532 4.101644 17 H 3.101793 2.665501 4.041519 4.645657 4.486506 18 C 3.054269 3.364728 3.376956 3.974548 3.483698 19 H 2.807302 3.237080 3.312973 4.141646 2.744776 20 H 4.130443 4.341710 4.483793 5.041326 4.408525 21 C 3.376944 3.974547 3.054257 3.364709 3.483684 22 H 3.312911 4.141596 2.807237 3.237013 2.744726 23 H 4.483782 5.041335 4.130426 4.341691 4.408482 6 7 8 9 10 6 O 0.000000 7 O 2.333326 0.000000 8 H 2.082282 2.082282 0.000000 9 H 2.084189 2.084188 1.862817 0.000000 10 C 3.245201 4.139262 5.106534 4.099189 0.000000 11 H 3.377696 4.801435 5.393226 4.503220 1.089132 12 C 3.968646 4.376973 5.714482 4.908897 1.343797 13 H 4.629965 5.210371 6.464082 5.840046 2.131836 14 C 4.376966 3.968617 5.714462 4.908886 2.436870 15 H 5.210347 4.629921 6.464043 5.840024 3.386858 16 C 4.139244 3.245158 5.106501 4.099168 2.829534 17 H 4.801393 3.377621 5.393160 4.503177 3.912499 18 C 3.628268 3.092600 4.559898 3.124599 2.572119 19 H 3.305685 2.357690 3.751582 2.302415 3.331198 20 H 4.651334 4.044070 5.459312 3.862227 3.298229 21 C 3.092596 3.628247 4.559885 3.124585 1.500037 22 H 2.357639 3.305624 3.751536 2.302382 2.141561 23 H 4.044042 4.651300 5.459268 3.862175 2.115454 11 12 13 14 15 11 H 0.000000 12 C 2.132192 0.000000 13 H 2.502099 1.087095 0.000000 14 C 3.440236 1.460503 2.181001 0.000000 15 H 4.298455 2.181001 2.447781 1.087095 0.000000 16 C 3.912500 2.436869 3.386857 1.343797 2.131836 17 H 4.990731 3.440235 4.298457 2.132193 2.502102 18 C 3.536635 2.916685 4.001719 2.500731 3.498156 19 H 4.191068 3.765162 4.834161 3.288756 4.211519 20 H 4.217468 3.619501 4.669408 3.129813 4.032885 21 C 2.192620 2.500733 3.498157 2.916691 4.001725 22 H 2.466114 3.288739 4.211505 3.765135 4.834127 23 H 2.548140 3.129842 4.032910 3.619550 4.669466 16 17 18 19 20 16 C 0.000000 17 H 1.089131 0.000000 18 C 1.500037 2.192621 0.000000 19 H 2.141562 2.466098 1.110759 0.000000 20 H 2.115451 2.548161 1.112113 1.770226 0.000000 21 C 2.572120 3.536634 1.542900 2.187202 2.174491 22 H 3.331169 4.191029 2.187204 2.300908 2.888045 23 H 3.298266 4.217505 2.174490 2.888009 2.263020 21 22 23 21 C 0.000000 22 H 1.110759 0.000000 23 H 1.112113 1.770224 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241351 0.9615569 0.9062131 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.7250524544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000002 0.000000 0.000034 Rot= 1.000000 0.000000 -0.000064 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) = -0.487902456991E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.03D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.25D-05 Max=1.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.34D-06 Max=3.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.67D-07 Max=6.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.03D-07 Max=1.01D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-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 0.005966809 0.000024628 -0.004310318 2 1 0.000470225 0.000002044 -0.000335674 3 6 0.005966847 -0.000024785 -0.004310342 4 1 0.000470269 -0.000002059 -0.000335718 5 6 0.001744108 0.000000013 -0.000049444 6 8 0.001948753 -0.000063470 0.000122634 7 8 0.001949120 0.000063534 0.000122196 8 1 0.000143576 0.000000012 -0.000029952 9 1 0.000176656 -0.000000012 -0.000001052 10 6 -0.007205019 0.000758153 0.003896312 11 1 -0.001193238 0.000071784 0.000684422 12 6 -0.000031062 0.000117437 -0.000493322 13 1 0.000130012 -0.000011420 -0.000132214 14 6 -0.000031158 -0.000117274 -0.000493113 15 1 0.000129999 0.000011428 -0.000132188 16 6 -0.007205381 -0.000758181 0.003896586 17 1 -0.001193307 -0.000071798 0.000684443 18 6 -0.001507392 -0.000040669 0.000804026 19 1 -0.000060144 0.000061483 -0.000547744 20 1 0.000449196 -0.000007300 0.000352153 21 6 -0.001507750 0.000040630 0.000803909 22 1 -0.000060216 -0.000061471 -0.000547685 23 1 0.000449095 0.000007292 0.000352086 ------------------------------------------------------------------- Cartesian Forces: Max 0.007205381 RMS 0.001965635 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 = 0.000000257 at pt 69 Maximum DWI gradient std dev = 0.005892339 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 = 0.27008 NET REACTION COORDINATE UP TO THIS POINT = 3.64383 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900004 -0.672461 -1.104958 2 1 0 0.401562 -1.450325 -1.641283 3 6 0 0.900002 0.672428 -1.104983 4 1 0 0.401549 1.450269 -1.641330 5 6 0 2.431521 0.000014 0.459014 6 8 0 1.805089 1.166566 -0.148726 7 8 0 1.805086 -1.166562 -0.148676 8 1 0 3.496296 0.000008 0.191503 9 1 0 2.202863 0.000037 1.532011 10 6 0 -1.430786 1.416298 0.217861 11 1 0 -1.320856 2.499062 0.174825 12 6 0 -2.101700 0.730371 -0.722413 13 1 0 -2.609862 1.223640 -1.547238 14 6 0 -2.101674 -0.730415 -0.722398 15 1 0 -2.609808 -1.223719 -1.547220 16 6 0 -1.430748 -1.416298 0.217900 17 1 0 -1.320778 -2.499059 0.174890 18 6 0 -0.831663 -0.771414 1.432450 19 1 0 0.204016 -1.149211 1.571444 20 1 0 -1.401887 -1.132150 2.316112 21 6 0 -0.831654 0.771466 1.432415 22 1 0 0.204034 1.149260 1.571343 23 1 0 -1.401831 1.132248 2.316088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068251 0.000000 3 C 1.344889 2.245471 0.000000 4 H 2.245471 2.900595 1.068251 0.000000 5 C 2.289929 3.261206 2.289929 3.261207 0.000000 6 O 2.261765 3.323512 1.406337 2.068400 1.456918 7 O 1.406336 2.068399 2.261765 3.323513 1.456917 8 H 2.978885 3.878137 2.978887 3.878143 1.097865 9 H 3.017167 3.926579 3.017166 3.926576 1.097090 10 C 3.397845 3.877041 2.781336 2.610594 4.120853 11 H 4.077821 4.675749 3.147492 2.713865 4.517337 12 C 3.335342 3.444717 3.026537 2.762050 4.741232 13 H 4.013724 4.028351 3.580303 3.021393 5.562181 14 C 3.026513 2.762030 3.335325 3.444698 4.741215 15 H 3.580260 3.021348 4.013690 4.028318 5.562148 16 C 2.781304 2.610570 3.397821 3.877017 4.120825 17 H 3.147434 2.713813 4.077776 4.675710 4.517282 18 C 3.073581 3.380768 3.394393 3.988084 3.491568 19 H 2.806210 3.232848 3.311498 4.137419 2.742262 20 H 4.148943 4.360577 4.501008 5.057926 4.407451 21 C 3.394381 3.988081 3.073569 3.380750 3.491555 22 H 3.311439 4.137369 2.806147 3.232784 2.742214 23 H 4.500997 5.057933 4.148926 4.360559 4.407410 6 7 8 9 10 6 O 0.000000 7 O 2.333128 0.000000 8 H 2.082497 2.082498 0.000000 9 H 2.084200 2.084200 1.862775 0.000000 10 C 3.266135 4.156487 5.126666 4.115360 0.000000 11 H 3.413467 4.828350 5.426831 4.528098 1.089181 12 C 3.972704 4.380696 5.718936 4.913763 1.343405 13 H 4.631510 5.211604 6.465730 5.843056 2.131412 14 C 4.380688 3.972676 5.718916 4.913751 2.437736 15 H 5.211579 4.631466 6.465691 5.843033 3.387521 16 C 4.156470 3.266094 5.126634 4.115339 2.832596 17 H 4.828310 3.413395 5.426767 4.528056 3.917138 18 C 3.634328 3.099765 4.567960 3.132633 2.572987 19 H 3.299279 2.350009 3.750206 2.306017 3.329654 20 H 4.652334 4.044878 5.457832 3.858870 3.301224 21 C 3.099761 3.634308 4.567949 3.132621 1.499970 22 H 2.349960 3.299221 3.750163 2.305987 2.139126 23 H 4.044851 4.652301 5.457790 3.858820 2.117564 11 12 13 14 15 11 H 0.000000 12 C 2.131437 0.000000 13 H 2.500748 1.087144 0.000000 14 C 3.441541 1.460785 2.181043 0.000000 15 H 4.299528 2.181043 2.447359 1.087144 0.000000 16 C 3.917139 2.437735 3.387521 1.343405 2.131412 17 H 4.998121 3.441541 4.299529 2.131438 2.500751 18 C 3.537930 2.917496 4.002596 2.501595 3.499259 19 H 4.193527 3.756451 4.824366 3.279223 4.201097 20 H 4.216323 3.631990 4.683420 3.143824 4.048801 21 C 2.192132 2.501597 3.499260 2.917501 4.002601 22 H 2.469316 3.279206 4.201083 3.756423 4.824331 23 H 2.541603 3.143852 4.048825 3.632036 4.683475 16 17 18 19 20 16 C 0.000000 17 H 1.089181 0.000000 18 C 1.499970 2.192132 0.000000 19 H 2.139128 2.469301 1.111161 0.000000 20 H 2.117561 2.541623 1.111820 1.770238 0.000000 21 C 2.572988 3.537929 1.542880 2.186535 2.174819 22 H 3.329626 4.193490 2.186538 2.298470 2.887645 23 H 3.301259 4.216358 2.174818 2.887609 2.264397 21 22 23 21 C 0.000000 22 H 1.111161 0.000000 23 H 1.111820 1.770236 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8182328 0.9550878 0.9014867 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.2652732541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000032 0.000000 0.000033 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.501136472485E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=1.21D-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=4.10D-04 Max=5.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.28D-06 Max=2.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.00D-07 Max=9.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.77D-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 0.005263303 0.000015654 -0.003659352 2 1 0.000437781 0.000001899 -0.000307157 3 6 0.005263345 -0.000015787 -0.003659382 4 1 0.000437820 -0.000001912 -0.000307194 5 6 0.001632853 0.000000011 -0.000063700 6 8 0.002005022 -0.000065955 -0.000092300 7 8 0.002005353 0.000065992 -0.000092674 8 1 0.000138908 0.000000011 -0.000010260 9 1 0.000144956 -0.000000010 -0.000006194 10 6 -0.006305732 0.000524978 0.003358251 11 1 -0.001039540 0.000029838 0.000589492 12 6 -0.000160158 0.000097534 -0.000344565 13 1 0.000098128 -0.000007431 -0.000102382 14 6 -0.000160275 -0.000097401 -0.000344371 15 1 0.000098107 0.000007437 -0.000102354 16 6 -0.006306021 -0.000524989 0.003358468 17 1 -0.001039599 -0.000029848 0.000589511 18 6 -0.001532751 -0.000035035 0.000769148 19 1 -0.000087442 0.000053611 -0.000460091 20 1 0.000363305 -0.000006473 0.000289055 21 6 -0.001533076 0.000035011 0.000769080 22 1 -0.000087501 -0.000053598 -0.000460036 23 1 0.000363213 0.000006464 0.000289005 ------------------------------------------------------------------- Cartesian Forces: Max 0.006306021 RMS 0.001728454 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 = 0.000000253 at pt 69 Maximum DWI gradient std dev = 0.006472604 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 = 0.27007 NET REACTION COORDINATE UP TO THIS POINT = 3.91390 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913727 -0.672400 -1.114385 2 1 0 0.415269 -1.450199 -1.650760 3 6 0 0.913724 0.672366 -1.114410 4 1 0 0.415258 1.450142 -1.650809 5 6 0 2.435923 0.000014 0.458837 6 8 0 1.809355 1.166454 -0.149084 7 8 0 1.809353 -1.166450 -0.149036 8 1 0 3.500822 0.000008 0.191477 9 1 0 2.207166 0.000037 1.531731 10 6 0 -1.447114 1.417494 0.226614 11 1 0 -1.352502 2.502068 0.192785 12 6 0 -2.102441 0.730482 -0.723338 13 1 0 -2.607222 1.223498 -1.550438 14 6 0 -2.102416 -0.730526 -0.723323 15 1 0 -2.607168 -1.223576 -1.550419 16 6 0 -1.447077 -1.417493 0.226653 17 1 0 -1.352426 -2.502065 0.192852 18 6 0 -0.835976 -0.771395 1.434468 19 1 0 0.202510 -1.148033 1.557837 20 1 0 -1.392201 -1.132866 2.326348 21 6 0 -0.835968 0.771447 1.434433 22 1 0 0.202527 1.148083 1.557738 23 1 0 -1.392147 1.132964 2.326323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068236 0.000000 3 C 1.344766 2.245308 0.000000 4 H 2.245308 2.900341 1.068236 0.000000 5 C 2.290033 3.261374 2.290033 3.261374 0.000000 6 O 2.261712 3.323458 1.406461 2.068613 1.456962 7 O 1.406460 2.068613 2.261712 3.323459 1.456962 8 H 2.974974 3.875251 2.974976 3.875256 1.097948 9 H 3.021107 3.929672 3.021106 3.929669 1.097010 10 C 3.426296 3.900854 2.815514 2.644657 4.140187 11 H 4.113604 4.705751 3.192546 2.762311 4.547881 12 C 3.349368 3.457506 3.041968 2.777935 4.746354 13 H 4.022642 4.036604 3.590394 3.032627 5.564837 14 C 3.041944 2.777914 3.349352 3.457489 4.746337 15 H 3.590351 3.032582 4.022609 4.036572 5.564805 16 C 2.815482 2.644633 3.426272 3.900832 4.140160 17 H 3.192489 2.762259 4.113561 4.705713 4.547828 18 C 3.093204 3.397796 3.412136 4.002468 3.500322 19 H 2.805855 3.229808 3.310677 4.134149 2.741158 20 H 4.167490 4.380073 4.518293 5.075098 4.407443 21 C 3.412125 4.002464 3.093192 3.397780 3.500310 22 H 3.310619 4.134100 2.805794 3.229747 2.741113 23 H 4.518281 5.075103 4.167473 4.380056 4.407403 6 7 8 9 10 6 O 0.000000 7 O 2.332904 0.000000 8 H 2.082700 2.082700 0.000000 9 H 2.084208 2.084208 1.862747 0.000000 10 C 3.287668 4.174021 5.147093 4.131135 0.000000 11 H 3.449360 4.855121 5.460317 4.552382 1.089219 12 C 3.977686 4.385238 5.724250 4.918496 1.343074 13 H 4.633919 5.213628 6.468338 5.845935 2.131056 14 C 4.385229 3.977659 5.724230 4.918484 2.438399 15 H 5.213604 4.633875 6.468300 5.845913 3.388041 16 C 4.174004 3.287628 5.147062 4.131115 2.834987 17 H 4.855081 3.449290 5.460255 4.552341 3.920848 18 C 3.641521 3.108266 4.576888 3.140905 2.573642 19 H 3.294295 2.344290 3.750173 2.310280 3.327964 20 H 4.654525 4.047048 5.457358 3.856207 3.303973 21 C 3.108262 3.641502 4.576877 3.140893 1.499901 22 H 2.344243 3.294241 3.750132 2.310252 2.136770 23 H 4.047021 4.654493 5.457316 3.856159 2.119612 11 12 13 14 15 11 H 0.000000 12 C 2.130776 0.000000 13 H 2.499579 1.087181 0.000000 14 C 3.442571 1.461008 2.181091 0.000000 15 H 4.300393 2.181091 2.447074 1.087181 0.000000 16 C 3.920848 2.438398 3.388041 1.343074 2.131056 17 H 5.004134 3.442570 4.300394 2.130777 2.499581 18 C 3.538946 2.918167 4.003320 2.502319 3.500163 19 H 4.195792 3.747717 4.814574 3.269661 4.190615 20 H 4.215023 3.643775 4.696616 3.157020 4.063705 21 C 2.191700 2.502320 3.500163 2.918170 4.003324 22 H 2.472749 3.269645 4.190601 3.747688 4.814540 23 H 2.535350 3.157046 4.063727 3.643818 4.696667 16 17 18 19 20 16 C 0.000000 17 H 1.089219 0.000000 18 C 1.499901 2.191700 0.000000 19 H 2.136772 2.472734 1.111544 0.000000 20 H 2.119609 2.535369 1.111530 1.770295 0.000000 21 C 2.573643 3.538945 1.542842 2.185880 2.175159 22 H 3.327936 4.195756 2.185882 2.296116 2.887325 23 H 3.304006 4.215058 2.175158 2.887291 2.265830 21 22 23 21 C 0.000000 22 H 1.111545 0.000000 23 H 1.111529 1.770293 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8126620 0.9483546 0.8965222 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7948869316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000065 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000047 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) = -0.512691507724E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.22D-06 Max=2.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.35D-07 Max=5.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.77D-08 Max=9.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-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 0.004618899 0.000009427 -0.003082890 2 1 0.000401155 0.000001677 -0.000275074 3 6 0.004618940 -0.000009539 -0.003082921 4 1 0.000401187 -0.000001689 -0.000275104 5 6 0.001520636 0.000000011 -0.000069664 6 8 0.002043347 -0.000061368 -0.000270832 7 8 0.002043637 0.000061382 -0.000271148 8 1 0.000133575 0.000000009 0.000008013 9 1 0.000115576 -0.000000009 -0.000010300 10 6 -0.005470365 0.000352567 0.002860500 11 1 -0.000891726 -0.000001059 0.000498806 12 6 -0.000286221 0.000082488 -0.000203687 13 1 0.000069630 -0.000005029 -0.000076721 14 6 -0.000286346 -0.000082381 -0.000203513 15 1 0.000069604 0.000005033 -0.000076694 16 6 -0.005470595 -0.000352568 0.002860672 17 1 -0.000891776 0.000001054 0.000498822 18 6 -0.001544412 -0.000031510 0.000729567 19 1 -0.000107862 0.000046629 -0.000377887 20 1 0.000282908 -0.000005341 0.000234194 21 6 -0.001544704 0.000031499 0.000729537 22 1 -0.000107911 -0.000046616 -0.000377836 23 1 0.000282825 0.000005332 0.000234157 ------------------------------------------------------------------- Cartesian Forces: Max 0.005470595 RMS 0.001514486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000242 at pt 69 Maximum DWI gradient std dev = 0.006993312 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 = 0.27006 NET REACTION COORDINATE UP TO THIS POINT = 4.18396 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927561 -0.672352 -1.123503 2 1 0 0.429605 -1.450072 -1.660437 3 6 0 0.927559 0.672317 -1.123529 4 1 0 0.429595 1.450015 -1.660487 5 6 0 2.440634 0.000014 0.458627 6 8 0 1.814335 1.166339 -0.149885 7 8 0 1.814334 -1.166335 -0.149836 8 1 0 3.505821 0.000009 0.192113 9 1 0 2.211053 0.000036 1.531273 10 6 0 -1.463342 1.418403 0.235165 11 1 0 -1.383517 2.504430 0.210154 12 6 0 -2.103689 0.730571 -0.723972 13 1 0 -2.605215 1.223398 -1.553198 14 6 0 -2.103664 -0.730614 -0.723956 15 1 0 -2.605162 -1.223477 -1.553178 16 6 0 -1.463306 -1.418402 0.235204 17 1 0 -1.383443 -2.504427 0.210221 18 6 0 -0.840956 -0.771372 1.436669 19 1 0 0.199984 -1.146888 1.545135 20 1 0 -1.383866 -1.133592 2.336065 21 6 0 -0.840949 0.771424 1.436634 22 1 0 0.199998 1.146938 1.545038 23 1 0 -1.383815 1.133689 2.336038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068226 0.000000 3 C 1.344669 2.245165 0.000000 4 H 2.245165 2.900087 1.068226 0.000000 5 C 2.290110 3.261506 2.290111 3.261507 0.000000 6 O 2.261656 3.323380 1.406561 2.068791 1.457001 7 O 1.406560 2.068791 2.261656 3.323380 1.457001 8 H 2.971589 3.872697 2.971590 3.872701 1.098022 9 H 3.024450 3.932351 3.024449 3.932349 1.096940 10 C 3.454512 3.924882 2.849403 2.679124 4.159663 11 H 4.148695 4.735462 3.236730 2.810420 4.577988 12 C 3.363970 3.471274 3.058023 2.795029 4.752171 13 H 4.032247 4.045871 3.601221 3.045149 5.568187 14 C 3.057999 2.795008 3.363954 3.471258 4.752154 15 H 3.601179 3.045104 4.032214 4.045840 5.568155 16 C 2.849372 2.679098 3.454489 3.924861 4.159636 17 H 3.236674 2.810368 4.148653 4.735427 4.577936 18 C 3.113188 3.415703 3.430233 4.017616 3.510048 19 H 2.806454 3.228055 3.310686 4.131905 2.741605 20 H 4.186174 4.400098 4.535723 5.092749 4.408700 21 C 3.430221 4.017611 3.113178 3.415688 3.510037 22 H 3.310631 4.131857 2.806396 3.227996 2.741564 23 H 4.535710 5.092752 4.186157 4.400082 4.408662 6 7 8 9 10 6 O 0.000000 7 O 2.332674 0.000000 8 H 2.082886 2.082886 0.000000 9 H 2.084212 2.084211 1.862733 0.000000 10 C 3.309829 4.191927 5.167812 4.146425 0.000000 11 H 3.485165 4.881635 5.493458 4.575837 1.089244 12 C 3.983765 4.390762 5.730579 4.923090 1.342795 13 H 4.637345 5.216575 6.472060 5.848676 2.130760 14 C 4.390753 3.983739 5.730560 4.923078 2.438893 15 H 5.216552 4.637303 6.472022 5.848654 3.388429 16 C 4.191910 3.309791 5.167782 4.146405 2.836804 17 H 4.881597 3.485098 5.493399 4.575797 3.923723 18 C 3.649993 3.118263 4.586766 3.149409 2.574119 19 H 3.290934 2.340819 3.751614 2.315173 3.326168 20 H 4.658124 4.050835 5.458079 3.854380 3.306475 21 C 3.118258 3.649976 4.586755 3.149399 1.499828 22 H 2.340774 3.290883 3.751576 2.315149 2.134517 23 H 4.050808 4.658094 5.458039 3.854334 2.121569 11 12 13 14 15 11 H 0.000000 12 C 2.130215 0.000000 13 H 2.498599 1.087209 0.000000 14 C 3.443353 1.461185 2.181137 0.000000 15 H 4.301052 2.181137 2.446875 1.087209 0.000000 16 C 3.923723 2.438892 3.388428 1.342795 2.130761 17 H 5.008857 3.443353 4.301053 2.130215 2.498600 18 C 3.539717 2.918681 4.003876 2.502877 3.500858 19 H 4.197830 3.739065 4.804900 3.260192 4.180221 20 H 4.213633 3.654733 4.708871 3.169263 4.077481 21 C 2.191334 2.502878 3.500858 2.918684 4.003879 22 H 2.476332 3.260175 4.180207 3.739036 4.804865 23 H 2.529489 3.169287 4.077502 3.654774 4.708919 16 17 18 19 20 16 C 0.000000 17 H 1.089244 0.000000 18 C 1.499828 2.191335 0.000000 19 H 2.134519 2.476318 1.111905 0.000000 20 H 2.121566 2.529507 1.111246 1.770403 0.000000 21 C 2.574121 3.539716 1.542796 2.185231 2.175505 22 H 3.326141 4.197796 2.185233 2.293826 2.887069 23 H 3.306507 4.213667 2.175504 2.887036 2.267282 21 22 23 21 C 0.000000 22 H 1.111905 0.000000 23 H 1.111246 1.770401 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8074167 0.9413366 0.8912840 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.3117173268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000103 0.000000 0.000043 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522723015562E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=1.21D-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=4.09D-04 Max=5.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.81D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.19D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.16D-06 Max=2.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.21D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.56D-08 Max=9.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.74D-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 0.004031839 0.000005194 -0.002575789 2 1 0.000362195 0.000001435 -0.000241366 3 6 0.004031874 -0.000005288 -0.002575814 4 1 0.000362222 -0.000001445 -0.000241389 5 6 0.001408872 0.000000010 -0.000068349 6 8 0.002060777 -0.000052662 -0.000412590 7 8 0.002061028 0.000052661 -0.000412849 8 1 0.000127482 0.000000008 0.000024432 9 1 0.000089030 -0.000000007 -0.000013511 10 6 -0.004699544 0.000228173 0.002403977 11 1 -0.000752262 -0.000021731 0.000413917 12 6 -0.000408369 0.000070183 -0.000076489 13 1 0.000043687 -0.000003617 -0.000054654 14 6 -0.000408494 -0.000070098 -0.000076337 15 1 0.000043659 0.000003620 -0.000054629 16 6 -0.004699728 -0.000228169 0.002404115 17 1 -0.000752305 0.000021729 0.000413931 18 6 -0.001538697 -0.000028794 0.000686363 19 1 -0.000121423 0.000040306 -0.000302131 20 1 0.000209323 -0.000004234 0.000187455 21 6 -0.001538955 0.000028792 0.000686361 22 1 -0.000121462 -0.000040293 -0.000302084 23 1 0.000209250 0.000004226 0.000187429 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699728 RMS 0.001322849 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 = 0.000000225 at pt 69 Maximum DWI gradient std dev = 0.007393401 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 = 0.27004 NET REACTION COORDINATE UP TO THIS POINT = 4.45400 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941505 -0.672314 -1.132292 2 1 0 0.444453 -1.449949 -1.670171 3 6 0 0.941503 0.672280 -1.132317 4 1 0 0.444444 1.449893 -1.670222 5 6 0 2.445677 0.000014 0.458402 6 8 0 1.820114 1.166231 -0.151158 7 8 0 1.820113 -1.166226 -0.151110 8 1 0 3.511337 0.000009 0.193524 9 1 0 2.214449 0.000036 1.530633 10 6 0 -1.479391 1.419072 0.243443 11 1 0 -1.413552 2.506206 0.226701 12 6 0 -2.105567 0.730641 -0.724256 13 1 0 -2.603982 1.223325 -1.555468 14 6 0 -2.105542 -0.730684 -0.724240 15 1 0 -2.603930 -1.223404 -1.555447 16 6 0 -1.479355 -1.419071 0.243483 17 1 0 -1.413479 -2.506204 0.226769 18 6 0 -0.846662 -0.771349 1.439064 19 1 0 0.196389 -1.145769 1.533561 20 1 0 -1.377136 -1.134311 2.345220 21 6 0 -0.846656 0.771401 1.439028 22 1 0 0.196401 1.145819 1.533465 23 1 0 -1.377088 1.134408 2.345191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068219 0.000000 3 C 1.344594 2.245039 0.000000 4 H 2.245039 2.899842 1.068219 0.000000 5 C 2.290167 3.261612 2.290167 3.261613 0.000000 6 O 2.261598 3.323288 1.406634 2.068934 1.457036 7 O 1.406634 2.068934 2.261598 3.323288 1.457035 8 H 2.968811 3.870597 2.968813 3.870600 1.098086 9 H 3.027146 3.934526 3.027145 3.934524 1.096881 10 C 3.482424 3.948971 2.882905 2.713706 4.179245 11 H 4.182840 4.764606 3.279711 2.857668 4.607421 12 C 3.379264 3.486019 3.074826 2.813312 4.758814 13 H 4.042648 4.056169 3.612917 3.058987 5.572361 14 C 3.074803 2.813290 3.379248 3.486004 4.758798 15 H 3.612876 3.058941 4.042617 4.056140 5.572330 16 C 2.882874 2.713680 3.482402 3.948951 4.179218 17 H 3.279657 2.857615 4.182800 4.764572 4.607371 18 C 3.133563 3.434358 3.448710 4.033426 3.520823 19 H 2.808225 3.227686 3.311706 4.130764 2.743735 20 H 4.205071 4.420540 4.553363 5.110776 4.411425 21 C 3.448699 4.033420 3.133553 3.434345 3.520813 22 H 3.311653 4.130717 2.808169 3.227630 2.743696 23 H 4.553350 5.110777 4.205055 4.420525 4.411388 6 7 8 9 10 6 O 0.000000 7 O 2.332457 0.000000 8 H 2.083054 2.083054 0.000000 9 H 2.084210 2.084210 1.862735 0.000000 10 C 3.332622 4.210245 5.188795 4.161126 0.000000 11 H 3.520640 4.907759 5.525998 4.598209 1.089255 12 C 3.991134 4.397450 5.738096 4.927560 1.342563 13 H 4.641979 5.220613 6.477083 5.851302 2.130517 14 C 4.397441 3.991109 5.738078 4.927548 2.439246 15 H 5.220589 4.641938 6.477046 5.851280 3.388697 16 C 4.210228 3.332585 5.188765 4.161106 2.838142 17 H 4.907722 3.520576 5.525941 4.598170 3.925864 18 C 3.659879 3.129900 4.597664 3.158136 2.574451 19 H 3.289392 2.339875 3.754648 2.320656 3.324311 20 H 4.663346 4.056487 5.460187 3.853540 3.308729 21 C 3.129896 3.659863 4.597655 3.158126 1.499752 22 H 2.339832 3.289344 3.754613 2.320634 2.132394 23 H 4.056460 4.663317 5.460149 3.853497 2.123404 11 12 13 14 15 11 H 0.000000 12 C 2.129751 0.000000 13 H 2.497806 1.087230 0.000000 14 C 3.443922 1.461324 2.181177 0.000000 15 H 4.301516 2.181177 2.446729 1.087230 0.000000 16 C 3.925865 2.439246 3.388697 1.342563 2.130517 17 H 5.012410 3.443922 4.301517 2.129751 2.497807 18 C 3.540277 2.919035 4.004263 2.503261 3.501348 19 H 4.199609 3.730636 4.795496 3.250976 4.170106 20 H 4.212222 3.664743 4.720060 3.180420 4.090007 21 C 2.191041 2.503262 3.501348 2.919038 4.004265 22 H 2.479967 3.250959 4.170091 3.730608 4.795461 23 H 2.524116 3.180442 4.090026 3.664780 4.720105 16 17 18 19 20 16 C 0.000000 17 H 1.089255 0.000000 18 C 1.499752 2.191041 0.000000 19 H 2.132396 2.479953 1.112239 0.000000 20 H 2.123401 2.524132 1.110974 1.770565 0.000000 21 C 2.574452 3.540276 1.542750 2.184586 2.175851 22 H 3.324285 4.199576 2.184588 2.291587 2.886859 23 H 3.308759 4.212255 2.175851 2.886828 2.268719 21 22 23 21 C 0.000000 22 H 1.112239 0.000000 23 H 1.110973 1.770564 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8024972 0.9340179 0.8857397 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.8138634598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000147 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.531387246863E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=1.21D-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=4.09D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.11D-06 Max=2.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.08D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.43D-08 Max=8.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-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 0.003500168 0.000002413 -0.002132734 2 1 0.000322382 0.000001195 -0.000207552 3 6 0.003500192 -0.000002491 -0.002132747 4 1 0.000322402 -0.000001204 -0.000207566 5 6 0.001299018 0.000000009 -0.000061360 6 8 0.002054686 -0.000042060 -0.000517508 7 8 0.002054891 0.000042048 -0.000517711 8 1 0.000120521 0.000000007 0.000038497 9 1 0.000065838 -0.000000006 -0.000016029 10 6 -0.003995090 0.000141100 0.001990279 11 1 -0.000623266 -0.000033241 0.000336159 12 6 -0.000524320 0.000059113 0.000032427 13 1 0.000019945 -0.000002768 -0.000035875 14 6 -0.000524433 -0.000059045 0.000032553 15 1 0.000019920 0.000002770 -0.000035856 16 6 -0.003995237 -0.000141092 0.001990392 17 1 -0.000623298 0.000033243 0.000336170 18 6 -0.001512445 -0.000025984 0.000639518 19 1 -0.000128361 0.000034420 -0.000233821 20 1 0.000143801 -0.000003327 0.000148513 21 6 -0.001512663 0.000025987 0.000639533 22 1 -0.000128390 -0.000034407 -0.000233779 23 1 0.000143738 0.000003319 0.000148497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995237 RMS 0.001152611 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 = 0.000000205 at pt 69 Maximum DWI gradient std dev = 0.007591520 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 = 0.27002 NET REACTION COORDINATE UP TO THIS POINT = 4.72402 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955540 -0.672286 -1.140715 2 1 0 0.459677 -1.449835 -1.679806 3 6 0 0.955538 0.672250 -1.140741 4 1 0 0.459669 1.449778 -1.679857 5 6 0 2.451070 0.000014 0.458178 6 8 0 1.826765 1.166136 -0.152923 7 8 0 1.826765 -1.166132 -0.152876 8 1 0 3.517403 0.000009 0.195809 9 1 0 2.217295 0.000036 1.529811 10 6 0 -1.495158 1.419544 0.251362 11 1 0 -1.442228 2.507471 0.242184 12 6 0 -2.108212 0.730696 -0.724141 13 1 0 -2.603701 1.223266 -1.557190 14 6 0 -2.108188 -0.730739 -0.724124 15 1 0 -2.603650 -1.223344 -1.557167 16 6 0 -1.495122 -1.419543 0.251403 17 1 0 -1.442156 -2.507468 0.242252 18 6 0 -0.853131 -0.771329 1.441651 19 1 0 0.191708 -1.144674 1.523334 20 1 0 -1.372249 -1.135006 2.353764 21 6 0 -0.853126 0.771381 1.441616 22 1 0 0.191719 1.144725 1.523241 23 1 0 -1.372203 1.135102 2.353734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068214 0.000000 3 C 1.344536 2.244931 0.000000 4 H 2.244931 2.899613 1.068214 0.000000 5 C 2.290209 3.261699 2.290210 3.261700 0.000000 6 O 2.261539 3.323192 1.406678 2.069041 1.457066 7 O 1.406678 2.069040 2.261540 3.323192 1.457066 8 H 2.966719 3.869066 2.966720 3.869069 1.098137 9 H 3.029150 3.936113 3.029150 3.936111 1.096835 10 C 3.509922 3.972924 2.915872 2.748067 4.198875 11 H 4.215750 4.792865 3.321114 2.903475 4.635920 12 C 3.395360 3.501723 3.092497 2.832753 4.766427 13 H 4.053981 4.067529 3.625635 3.074182 5.577523 14 C 3.092474 2.832730 3.395345 3.501710 4.766411 15 H 3.625594 3.074137 4.053950 4.067501 5.577493 16 C 2.915842 2.748040 3.509900 3.972906 4.198849 17 H 3.321060 2.903423 4.215711 4.792833 4.635871 18 C 3.154317 3.453596 3.467557 4.049762 3.532695 19 H 2.811361 3.228783 3.313902 4.130790 2.747651 20 H 4.224227 4.441256 4.571250 5.129048 4.415799 21 C 3.467547 4.049756 3.154308 3.453585 3.532686 22 H 3.313851 4.130744 2.811307 3.228729 2.747615 23 H 4.571237 5.129047 4.224211 4.441242 4.415764 6 7 8 9 10 6 O 0.000000 7 O 2.332268 0.000000 8 H 2.083201 2.083201 0.000000 9 H 2.084202 2.084202 1.862751 0.000000 10 C 3.356014 4.228983 5.209984 4.175133 0.000000 11 H 3.555503 4.933330 5.557648 4.619234 1.089252 12 C 3.999993 4.405490 5.746979 4.931955 1.342369 13 H 4.648038 5.225930 6.483616 5.853876 2.130318 14 C 4.405481 3.999968 5.746960 4.931943 2.439487 15 H 5.225907 4.647998 6.483581 5.853854 3.388864 16 C 4.228966 3.355979 5.209955 4.175113 2.839088 17 H 4.933293 3.555440 5.557592 4.619195 3.927381 18 C 3.671278 3.143283 4.609627 3.167064 2.574667 19 H 3.289848 2.341699 3.759371 2.326672 3.322446 20 H 4.670378 4.064222 5.463856 3.853835 3.310729 21 C 3.143279 3.671264 4.609618 3.167055 1.499674 22 H 2.341658 3.289803 3.759339 2.326653 2.130435 23 H 4.064196 4.670350 5.463820 3.853793 2.125086 11 12 13 14 15 11 H 0.000000 12 C 2.129378 0.000000 13 H 2.497188 1.087246 0.000000 14 C 3.444308 1.461435 2.181207 0.000000 15 H 4.301808 2.181207 2.446610 1.087246 0.000000 16 C 3.927381 2.439487 3.388863 1.342369 2.130318 17 H 5.014939 3.444308 4.301809 2.129378 2.497189 18 C 3.540662 2.919240 4.004491 2.503477 3.501649 19 H 4.201102 3.722606 4.786552 3.242212 4.160494 20 H 4.210856 3.673689 4.730061 3.190366 4.101163 21 C 2.190818 2.503478 3.501649 2.919242 4.004493 22 H 2.483538 3.242195 4.160480 3.722578 4.786518 23 H 2.519314 3.190387 4.101181 3.673724 4.730104 16 17 18 19 20 16 C 0.000000 17 H 1.089252 0.000000 18 C 1.499675 2.190819 0.000000 19 H 2.130436 2.483524 1.112541 0.000000 20 H 2.125084 2.519330 1.110718 1.770781 0.000000 21 C 2.574668 3.540661 1.542710 2.183947 2.176192 22 H 3.322420 4.201071 2.183948 2.289399 2.886682 23 H 3.310758 4.210887 2.176192 2.886652 2.270108 21 22 23 21 C 0.000000 22 H 1.112542 0.000000 23 H 1.110717 1.770780 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7979124 0.9263926 0.8798653 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.3000846471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000195 0.000000 0.000071 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538840047473E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=4.08D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.95D-07 Max=5.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.29D-08 Max=8.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-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 0.003021812 0.000000697 -0.001748411 2 1 0.000282994 0.000000967 -0.000174878 3 6 0.003021829 -0.000000760 -0.001748422 4 1 0.000283009 -0.000000974 -0.000174890 5 6 0.001192732 0.000000008 -0.000050745 6 8 0.002023197 -0.000031212 -0.000586138 7 8 0.002023368 0.000031192 -0.000586304 8 1 0.000112613 0.000000006 0.000049681 9 1 0.000046503 -0.000000005 -0.000018080 10 6 -0.003359714 0.000082571 0.001621320 11 1 -0.000506640 -0.000036981 0.000266690 12 6 -0.000630415 0.000048384 0.000119921 13 1 -0.000001596 -0.000002205 -0.000020237 14 6 -0.000630517 -0.000048331 0.000120024 15 1 -0.000001620 0.000002206 -0.000020219 16 6 -0.003359824 -0.000082559 0.001621405 17 1 -0.000506668 0.000036982 0.000266700 18 6 -0.001463672 -0.000022605 0.000588392 19 1 -0.000129212 0.000028818 -0.000173932 20 1 0.000087484 -0.000002678 0.000116806 21 6 -0.001463856 0.000022612 0.000588415 22 1 -0.000129235 -0.000028807 -0.000173896 23 1 0.000087430 0.000002672 0.000116795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003359824 RMS 0.001002673 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 = 0.000000183 at pt 34 Maximum DWI gradient std dev = 0.007499033 at pt 47 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 = 0.27000 NET REACTION COORDINATE UP TO THIS POINT = 4.99402 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969625 -0.672264 -1.148724 2 1 0 0.475120 -1.449731 -1.689171 3 6 0 0.969623 0.672229 -1.148749 4 1 0 0.475112 1.449674 -1.689224 5 6 0 2.456832 0.000014 0.457975 6 8 0 1.834339 1.166061 -0.155181 7 8 0 1.834340 -1.166057 -0.155135 8 1 0 3.524042 0.000010 0.199032 9 1 0 2.219568 0.000035 1.528809 10 6 0 -1.510526 1.419862 0.258829 11 1 0 -1.469161 2.508311 0.256364 12 6 0 -2.111767 0.730739 -0.723588 13 1 0 -2.604571 1.223214 -1.558300 14 6 0 -2.111744 -0.730782 -0.723571 15 1 0 -2.604522 -1.223293 -1.558277 16 6 0 -1.510491 -1.419861 0.258870 17 1 0 -1.469091 -2.508309 0.256433 18 6 0 -0.860363 -0.771313 1.444413 19 1 0 0.185965 -1.143612 1.514649 20 1 0 -1.369390 -1.135660 2.361648 21 6 0 -0.860359 0.771365 1.444378 22 1 0 0.185974 1.143663 1.514557 23 1 0 -1.369347 1.135755 2.361617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068211 0.000000 3 C 1.344493 2.244839 0.000000 4 H 2.244839 2.899405 1.068211 0.000000 5 C 2.290245 3.261776 2.290245 3.261776 0.000000 6 O 2.261481 3.323098 1.406692 2.069111 1.457094 7 O 1.406692 2.069111 2.261482 3.323098 1.457094 8 H 2.965373 3.868202 2.965374 3.868205 1.098175 9 H 3.030433 3.937045 3.030433 3.937044 1.096805 10 C 3.536856 3.996506 2.948114 2.781826 4.218478 11 H 4.247117 4.819900 3.360537 2.947239 4.663219 12 C 3.412351 3.518350 3.111134 2.853290 4.775159 13 H 4.066383 4.079983 3.639531 3.090773 5.583850 14 C 3.111112 2.853267 3.412336 3.518337 4.775143 15 H 3.639491 3.090728 4.066353 4.079957 5.583821 16 C 2.948084 2.781799 3.536835 3.996489 4.218452 17 H 3.360485 2.947187 4.247079 4.819868 4.663172 18 C 3.175378 3.473200 3.486711 4.066443 3.545672 19 H 2.815998 3.231375 3.317391 4.132013 2.753412 20 H 4.243635 4.462061 4.589372 5.147397 4.421956 21 C 3.486701 4.066436 3.175370 3.473189 3.545663 22 H 3.317343 4.131970 2.815947 3.231324 2.753378 23 H 4.589359 5.147396 4.243620 4.462049 4.421923 6 7 8 9 10 6 O 0.000000 7 O 2.332119 0.000000 8 H 2.083324 2.083324 0.000000 9 H 2.084188 2.084188 1.862782 0.000000 10 C 3.379932 4.248114 5.231293 4.188360 0.000000 11 H 3.589445 4.958168 5.588106 4.638673 1.089237 12 C 4.010530 4.415058 5.757389 4.936364 1.342209 13 H 4.655743 5.232726 6.491868 5.856512 2.130156 14 C 4.415048 4.010506 5.757372 4.936352 2.439639 15 H 5.232703 4.655704 6.491833 5.856490 3.388948 16 C 4.248097 3.379898 5.231265 4.188340 2.839723 17 H 4.958132 3.589384 5.588052 4.638635 3.928390 18 C 3.684229 3.158449 4.622652 3.176173 2.574795 19 H 3.292424 2.346448 3.765829 2.333167 3.320627 20 H 4.679341 4.074187 5.469216 3.855391 3.312470 21 C 3.158444 3.684216 4.622644 3.176165 1.499597 22 H 2.346409 3.292383 3.765799 2.333150 2.128674 23 H 4.074162 4.679315 5.469181 3.855352 2.126585 11 12 13 14 15 11 H 0.000000 12 C 2.129087 0.000000 13 H 2.496725 1.087259 0.000000 14 C 3.444547 1.461521 2.181227 0.000000 15 H 4.301956 2.181227 2.446507 1.087259 0.000000 16 C 3.928390 2.439639 3.388948 1.342209 2.130156 17 H 5.016619 3.444547 4.301957 2.129087 2.496726 18 C 3.540908 2.919316 4.004583 2.503548 3.501788 19 H 4.202292 3.715168 4.778282 3.234119 4.151631 20 H 4.209596 3.681474 4.738771 3.198999 4.110844 21 C 2.190662 2.503548 3.501788 2.919317 4.004585 22 H 2.486923 3.234102 4.151617 3.715140 4.778248 23 H 2.515146 3.199018 4.110861 3.681508 4.738811 16 17 18 19 20 16 C 0.000000 17 H 1.089237 0.000000 18 C 1.499598 2.190662 0.000000 19 H 2.128675 2.486909 1.112808 0.000000 20 H 2.126583 2.515161 1.110485 1.771045 0.000000 21 C 2.574796 3.540908 1.542679 2.183316 2.176520 22 H 3.320602 4.202263 2.183317 2.287274 2.886526 23 H 3.312498 4.209626 2.176520 2.886497 2.271415 21 22 23 21 C 0.000000 22 H 1.112808 0.000000 23 H 1.110485 1.771043 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7936812 0.9184709 0.8736502 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.7702233478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000246 0.000000 0.000092 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) = -0.545234513957E-01 A.U. after 10 cycles NFock= 9 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=1.21D-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=4.08D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.68D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.02D-06 Max=2.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.83D-07 Max=4.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.15D-08 Max=8.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.68D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-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 0.002594666 -0.000000261 -0.001417649 2 1 0.000245136 0.000000748 -0.000144352 3 6 0.002594675 0.000000209 -0.001417651 4 1 0.000245146 -0.000000754 -0.000144359 5 6 0.001091934 0.000000005 -0.000038851 6 8 0.001965666 -0.000021327 -0.000620098 7 8 0.001965809 0.000021306 -0.000620230 8 1 0.000103804 0.000000006 0.000057527 9 1 0.000031431 -0.000000004 -0.000019872 10 6 -0.002796515 0.000045398 0.001298830 11 1 -0.000404006 -0.000034738 0.000206402 12 6 -0.000721997 0.000037704 0.000184572 13 1 -0.000020705 -0.000001769 -0.000007621 14 6 -0.000722084 -0.000037663 0.000184655 15 1 -0.000020725 0.000001770 -0.000007607 16 6 -0.002796603 -0.000045385 0.001298900 17 1 -0.000404028 0.000034742 0.000206410 18 6 -0.001392116 -0.000018624 0.000532285 19 1 -0.000124878 0.000023464 -0.000123321 20 1 0.000041297 -0.000002271 0.000091508 21 6 -0.001392266 0.000018632 0.000532310 22 1 -0.000124895 -0.000023453 -0.000123289 23 1 0.000041252 0.000002266 0.000091501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796603 RMS 0.000871686 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 = 0.000000162 at pt 34 Maximum DWI gradient std dev = 0.007047008 at pt 47 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 = 0.26997 NET REACTION COORDINATE UP TO THIS POINT = 5.26399 # 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 0.983698 -0.672248 -1.156253 2 1 0 0.490599 -1.449639 -1.698092 3 6 0 0.983695 0.672213 -1.156278 4 1 0 0.490592 1.449581 -1.698144 5 6 0 2.462977 0.000014 0.457803 6 8 0 1.842851 1.166010 -0.157901 7 8 0 1.842852 -1.166006 -0.157856 8 1 0 3.531253 0.000010 0.203191 9 1 0 2.221304 0.000035 1.527635 10 6 0 -1.525379 1.420065 0.265749 11 1 0 -1.494016 2.508822 0.269035 12 6 0 -2.116359 0.730772 -0.722577 13 1 0 -2.606793 1.223167 -1.558746 14 6 0 -2.116336 -0.730815 -0.722560 15 1 0 -2.606745 -1.223245 -1.558721 16 6 0 -1.525345 -1.420063 0.265790 17 1 0 -1.493947 -2.508820 0.269104 18 6 0 -0.868307 -0.771303 1.447308 19 1 0 0.179239 -1.142594 1.507624 20 1 0 -1.368647 -1.136255 2.368824 21 6 0 -0.868303 0.771354 1.447273 22 1 0 0.179246 1.142645 1.507534 23 1 0 -1.368606 1.136350 2.368792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068210 0.000000 3 C 1.344461 2.244763 0.000000 4 H 2.244763 2.899220 1.068210 0.000000 5 C 2.290280 3.261848 2.290280 3.261848 0.000000 6 O 2.261425 3.323009 1.406677 2.069146 1.457118 7 O 1.406677 2.069146 2.261425 3.323009 1.457118 8 H 2.964803 3.868066 2.964804 3.868068 1.098199 9 H 3.030988 3.937285 3.030988 3.937284 1.096790 10 C 3.563050 4.019457 2.979412 2.814585 4.237973 11 H 4.276648 4.845379 3.397603 2.988387 4.689088 12 C 3.430290 3.535824 3.130793 2.874824 4.785146 13 H 4.079978 4.093549 3.654741 3.108776 5.591524 14 C 3.130771 2.874801 3.430276 3.535812 4.785131 15 H 3.654703 3.108732 4.079949 4.093524 5.591495 16 C 2.979384 2.814558 3.563030 4.019440 4.237948 17 H 3.397552 2.988335 4.276611 4.845349 4.689041 18 C 3.196601 3.492893 3.506039 4.083234 3.559705 19 H 2.822165 3.235403 3.322205 4.134400 2.761003 20 H 4.263214 4.482724 4.607648 5.165613 4.429950 21 C 3.506029 4.083227 3.196593 3.492884 3.559697 22 H 3.322159 4.134358 2.822116 3.235355 2.760972 23 H 4.607635 5.165610 4.263199 4.482712 4.429918 6 7 8 9 10 6 O 0.000000 7 O 2.332016 0.000000 8 H 2.083421 2.083422 0.000000 9 H 2.084168 2.084168 1.862826 0.000000 10 C 3.404262 4.267573 5.252618 4.200771 0.000000 11 H 3.622168 4.982097 5.617099 4.656360 1.089214 12 C 4.022889 4.426289 5.769453 4.940926 1.342077 13 H 4.665293 5.241181 6.502010 5.859378 2.130024 14 C 4.426279 4.022866 5.769435 4.940915 2.439726 15 H 5.241158 4.665256 6.501977 5.859357 3.388972 16 C 4.267556 3.404229 5.252591 4.200751 2.840128 17 H 4.982061 3.622109 5.617047 4.656323 3.929012 18 C 3.698683 3.175330 4.636689 3.185453 2.574862 19 H 3.297155 2.354141 3.774002 2.340092 3.318915 20 H 4.690255 4.086407 5.476321 3.858303 3.313950 21 C 3.175326 3.698671 4.636681 3.185446 1.499524 22 H 2.354103 3.297117 3.773974 2.340077 2.127144 23 H 4.086382 4.690230 5.476287 3.858266 2.127878 11 12 13 14 15 11 H 0.000000 12 C 2.128865 0.000000 13 H 2.496390 1.087270 0.000000 14 C 3.444675 1.461587 2.181238 0.000000 15 H 4.301998 2.181238 2.446413 1.087270 0.000000 16 C 3.929012 2.439726 3.388971 1.342077 2.130024 17 H 5.017643 3.444675 4.301998 2.128866 2.496391 18 C 3.541053 2.919292 4.004572 2.503505 3.501803 19 H 4.203180 3.708513 4.770893 3.226910 4.143752 20 H 4.208494 3.688039 4.746123 3.206256 4.118988 21 C 2.190561 2.503506 3.501803 2.919293 4.004573 22 H 2.490005 3.226893 4.143738 3.708486 4.770860 23 H 2.511650 3.206274 4.119004 3.688070 4.746160 16 17 18 19 20 16 C 0.000000 17 H 1.089214 0.000000 18 C 1.499524 2.190561 0.000000 19 H 2.127145 2.489992 1.113035 0.000000 20 H 2.127876 2.511665 1.110281 1.771343 0.000000 21 C 2.574863 3.541053 1.542657 2.182701 2.176827 22 H 3.318891 4.203152 2.182703 2.285239 2.886379 23 H 3.313976 4.208523 2.176826 2.886351 2.272606 21 22 23 21 C 0.000000 22 H 1.113036 0.000000 23 H 1.110281 1.771342 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7898332 0.9102834 0.8671017 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.2255427709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000298 0.000000 0.000114 Rot= 1.000000 0.000000 0.000014 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) = -0.550717247672E-01 A.U. after 10 cycles NFock= 9 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=1.21D-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=4.07D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.98D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.71D-07 Max=4.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.99D-08 Max=8.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.77D-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 0.002216555 -0.000000694 -0.001135464 2 1 0.000209739 0.000000537 -0.000116701 3 6 0.002216555 0.000000655 -0.001135455 4 1 0.000209746 -0.000000541 -0.000116706 5 6 0.000998601 0.000000003 -0.000027981 6 8 0.001883083 -0.000013206 -0.000622432 7 8 0.001883204 0.000013181 -0.000622535 8 1 0.000094310 0.000000005 0.000061706 9 1 0.000020852 -0.000000003 -0.000021491 10 6 -0.002307938 0.000023610 0.001023630 11 1 -0.000316499 -0.000028675 0.000155811 12 6 -0.000794260 0.000027373 0.000226854 13 1 -0.000037017 -0.000001379 0.000002121 14 6 -0.000794336 -0.000027341 0.000226922 15 1 -0.000037036 0.000001380 0.000002134 16 6 -0.002308004 -0.000023597 0.001023684 17 1 -0.000316518 0.000028678 0.000155819 18 6 -0.001299584 -0.000014365 0.000470997 19 1 -0.000116610 0.000018454 -0.000082541 20 1 0.000005759 -0.000002005 0.000071562 21 6 -0.001299703 0.000014374 0.000471025 22 1 -0.000116622 -0.000018445 -0.000082515 23 1 0.000005722 0.000002001 0.000071558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308004 RMS 0.000757985 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 = 0.000000142 at pt 34 Maximum DWI gradient std dev = 0.006233543 at pt 35 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 = 0.26996 NET REACTION COORDINATE UP TO THIS POINT = 5.53395 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997674 -0.672238 -1.163229 2 1 0 0.505928 -1.449558 -1.706396 3 6 0 0.997672 0.672202 -1.163255 4 1 0 0.505922 1.449500 -1.706449 5 6 0 2.469524 0.000014 0.457663 6 8 0 1.852270 1.165983 -0.161023 7 8 0 1.852271 -1.165978 -0.160977 8 1 0 3.539022 0.000011 0.208192 9 1 0 2.222621 0.000035 1.526301 10 6 0 -1.539623 1.420187 0.272043 11 1 0 -1.516568 2.509102 0.280063 12 6 0 -2.122080 0.730797 -0.721114 13 1 0 -2.610533 1.223124 -1.558494 14 6 0 -2.122058 -0.730839 -0.721096 15 1 0 -2.610487 -1.223202 -1.558468 16 6 0 -1.539589 -1.420186 0.272084 17 1 0 -1.516501 -2.509100 0.280133 18 6 0 -0.876858 -0.771296 1.450263 19 1 0 0.171666 -1.141638 1.502261 20 1 0 -1.369969 -1.136777 2.375255 21 6 0 -0.876856 0.771348 1.450228 22 1 0 0.171672 1.141690 1.502173 23 1 0 -1.369931 1.136872 2.375222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068209 0.000000 3 C 1.344439 2.244700 0.000000 4 H 2.244700 2.899057 1.068209 0.000000 5 C 2.290318 3.261919 2.290318 3.261920 0.000000 6 O 2.261372 3.322930 1.406636 2.069149 1.457140 7 O 1.406636 2.069148 2.261372 3.322930 1.457140 8 H 2.964990 3.868663 2.964990 3.868665 1.098209 9 H 3.030844 3.936837 3.030844 3.936836 1.096789 10 C 3.588332 4.041527 3.009556 2.845970 4.257300 11 H 4.304118 4.869035 3.432022 3.026459 4.713384 12 C 3.449180 3.554034 3.151472 2.897208 4.796497 13 H 4.094849 4.108216 3.671359 3.128167 5.600702 14 C 3.151451 2.897186 3.449165 3.554023 4.796482 15 H 3.671322 3.128125 4.094821 4.108192 5.600674 16 C 3.009528 2.845943 3.588312 4.041511 4.257276 17 H 3.431972 3.026408 4.304081 4.869005 4.713339 18 C 3.217767 3.512354 3.525340 4.099859 3.574695 19 H 2.829747 3.240683 3.328254 4.137819 2.770326 20 H 4.282803 4.502965 4.625925 5.183445 4.439725 21 C 3.525331 4.099853 3.217759 3.512346 3.574688 22 H 3.328210 4.137778 2.829700 3.240637 2.770297 23 H 4.625913 5.183442 4.282789 4.502955 4.439695 6 7 8 9 10 6 O 0.000000 7 O 2.331961 0.000000 8 H 2.083494 2.083494 0.000000 9 H 2.084144 2.084143 1.862881 0.000000 10 C 3.428863 4.287273 5.273862 4.212420 0.000000 11 H 3.653436 5.004979 5.644440 4.672266 1.089188 12 C 4.037146 4.439254 5.783229 4.945839 1.341967 13 H 4.676837 5.251427 6.514155 5.862703 2.129917 14 C 4.439245 4.037124 5.783212 4.945827 2.439768 15 H 5.251405 4.676801 6.514123 5.862682 3.388957 16 C 4.287255 3.428831 5.273835 4.212400 2.840373 17 H 5.004944 3.653379 5.644389 4.672230 3.929364 18 C 3.714489 3.193746 4.651630 3.194919 2.574890 19 H 3.303945 2.364612 3.783790 2.347427 3.317363 20 H 4.703002 4.100751 5.485130 3.862612 3.315170 21 C 3.193742 3.714478 4.651623 3.194913 1.499458 22 H 2.364576 3.303909 3.783764 2.347414 2.125868 23 H 4.100727 4.702979 5.485098 3.862577 2.128949 11 12 13 14 15 11 H 0.000000 12 C 2.128701 0.000000 13 H 2.496155 1.087280 0.000000 14 C 3.444729 1.461636 2.181242 0.000000 15 H 4.301970 2.181242 2.446326 1.087280 0.000000 16 C 3.929364 2.439768 3.388957 1.341967 2.129917 17 H 5.018202 3.444729 4.301971 2.128701 2.496155 18 C 3.541131 2.919202 4.004492 2.503389 3.501735 19 H 4.203785 3.702794 4.764552 3.220752 4.137039 20 H 4.207583 3.693373 4.752106 3.212134 4.125594 21 C 2.190504 2.503389 3.501735 2.919202 4.004493 22 H 2.492694 3.220736 4.137026 3.702768 4.764520 23 H 2.508826 3.212152 4.125609 3.693402 4.752141 16 17 18 19 20 16 C 0.000000 17 H 1.089188 0.000000 18 C 1.499458 2.190504 0.000000 19 H 2.125869 2.492681 1.113221 0.000000 20 H 2.128947 2.508840 1.110110 1.771661 0.000000 21 C 2.574891 3.541131 1.542645 2.182114 2.177103 22 H 3.317340 4.203758 2.182116 2.283329 2.886234 23 H 3.315195 4.207611 2.177103 2.886207 2.273649 21 22 23 21 C 0.000000 22 H 1.113221 0.000000 23 H 1.110110 1.771660 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7864065 0.9018802 0.8602462 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.6687906759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000347 0.000000 0.000136 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.555423611211E-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=1.19D-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=4.06D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.59D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.94D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=8.84D-08 Max=8.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.64D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-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 0.001885043 -0.000000821 -0.000896944 2 1 0.000177500 0.000000336 -0.000092366 3 6 0.001885041 0.000000790 -0.000896940 4 1 0.000177503 -0.000000339 -0.000092367 5 6 0.000914446 0.000000003 -0.000020081 6 8 0.001778252 -0.000007244 -0.000597781 7 8 0.001778350 0.000007222 -0.000597866 8 1 0.000084578 0.000000004 0.000062120 9 1 0.000014709 -0.000000003 -0.000022859 10 6 -0.001894514 0.000012172 0.000794794 11 1 -0.000244499 -0.000021057 0.000114881 12 6 -0.000843411 0.000018041 0.000249134 13 1 -0.000050156 -0.000001026 0.000009227 14 6 -0.000843471 -0.000018017 0.000249183 15 1 -0.000050170 0.000001027 0.000009237 16 6 -0.001894569 -0.000012160 0.000794842 17 1 -0.000244513 0.000021060 0.000114887 18 6 -0.001189920 -0.000010327 0.000405281 19 1 -0.000105858 0.000013959 -0.000051662 20 1 -0.000019216 -0.000001782 0.000055809 21 6 -0.001190012 0.000010336 0.000405305 22 1 -0.000105867 -0.000013951 -0.000051642 23 1 -0.000019244 0.000001778 0.000055807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894569 RMS 0.000659619 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 = 0.000000126 at pt 45 Maximum DWI gradient std dev = 0.005174492 at pt 35 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 = 0.26996 NET REACTION COORDINATE UP TO THIS POINT = 5.80391 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011467 -0.672230 -1.169581 2 1 0 0.520932 -1.449487 -1.713933 3 6 0 1.011465 0.672194 -1.169607 4 1 0 0.520926 1.449429 -1.713987 5 6 0 2.476498 0.000014 0.457541 6 8 0 1.862519 1.165977 -0.164450 7 8 0 1.862521 -1.165973 -0.164405 8 1 0 3.547322 0.000011 0.213839 9 1 0 2.223736 0.000035 1.524821 10 6 0 -1.553213 1.420260 0.277664 11 1 0 -1.536762 2.509236 0.289414 12 6 0 -2.128974 0.730815 -0.719229 13 1 0 -2.615907 1.223085 -1.557541 14 6 0 -2.128952 -0.730857 -0.719211 15 1 0 -2.615861 -1.223164 -1.557515 16 6 0 -1.553179 -1.420259 0.277706 17 1 0 -1.536696 -2.509234 0.289485 18 6 0 -0.885866 -0.771294 1.453179 19 1 0 0.163434 -1.140761 1.498414 20 1 0 -1.373146 -1.137216 2.380921 21 6 0 -0.885863 0.771346 1.453144 22 1 0 0.163439 1.140814 1.498327 23 1 0 -1.373109 1.137310 2.380888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068210 0.000000 3 C 1.344425 2.244649 0.000000 4 H 2.244649 2.898917 1.068210 0.000000 5 C 2.290361 3.261992 2.290362 3.261993 0.000000 6 O 2.261323 3.322861 1.406575 2.069125 1.457159 7 O 1.406575 2.069125 2.261323 3.322861 1.457159 8 H 2.965859 3.869934 2.965859 3.869935 1.098206 9 H 3.030072 3.935757 3.030072 3.935757 1.096802 10 C 3.612564 4.062510 3.038382 2.875687 4.276450 11 H 4.329419 4.890705 3.463658 3.061191 4.736108 12 C 3.468967 3.572837 3.173112 2.920261 4.809286 13 H 4.111031 4.123938 3.689418 3.148877 5.611510 14 C 3.173091 2.920238 3.468953 3.572826 4.809271 15 H 3.689381 3.148835 4.111004 4.123915 5.611483 16 C 3.038354 2.875660 3.612544 4.062495 4.276425 17 H 3.463609 3.061141 4.329383 4.890677 4.736063 18 C 3.238604 3.531236 3.544365 4.116019 3.590501 19 H 2.838465 3.246890 3.335311 4.142029 2.781196 20 H 4.302169 4.522486 4.643983 5.200626 4.451116 21 C 3.544357 4.116012 3.238597 3.531228 3.590494 22 H 3.335269 4.141990 2.838419 3.246845 2.781169 23 H 4.643972 5.200623 4.302155 4.522476 4.451087 6 7 8 9 10 6 O 0.000000 7 O 2.331950 0.000000 8 H 2.083541 2.083541 0.000000 9 H 2.084115 2.084115 1.862943 0.000000 10 C 3.453599 4.307118 5.294964 4.223480 0.000000 11 H 3.683130 5.026752 5.670083 4.686541 1.089163 12 C 4.053290 4.453950 5.798710 4.951352 1.341876 13 H 4.690443 5.263530 6.528330 5.866767 2.129830 14 C 4.453940 4.053269 5.798693 4.951341 2.439783 15 H 5.263507 4.690409 6.528299 5.866746 3.388922 16 C 4.307100 3.453568 5.294937 4.223460 2.840520 17 H 5.026718 3.683075 5.670033 4.686505 3.929547 18 C 3.731402 3.213406 4.667336 3.204637 2.574897 19 H 3.312559 2.377499 3.795023 2.355198 3.316013 20 H 4.717323 4.116923 5.495501 3.868307 3.316142 21 C 3.213402 3.731392 4.667330 3.204632 1.499400 22 H 2.377464 3.312526 3.794998 2.355187 2.124853 23 H 4.116899 4.717302 5.495471 3.868274 2.129800 11 12 13 14 15 11 H 0.000000 12 C 2.128581 0.000000 13 H 2.495993 1.087290 0.000000 14 C 3.444738 1.461673 2.181242 0.000000 15 H 4.301907 2.181242 2.446249 1.087290 0.000000 16 C 3.929547 2.439783 3.388922 1.341876 2.129830 17 H 5.018470 3.444738 4.301908 2.128581 2.495993 18 C 3.541170 2.919077 4.004376 2.503233 3.501621 19 H 4.204144 3.698091 4.759346 3.215729 4.131583 20 H 4.206873 3.697533 4.756781 3.216705 4.130739 21 C 2.190479 2.503233 3.501621 2.919077 4.004376 22 H 2.494941 3.215714 4.131569 3.698065 4.759314 23 H 2.506636 3.216721 4.130754 3.697561 4.756814 16 17 18 19 20 16 C 0.000000 17 H 1.089163 0.000000 18 C 1.499400 2.190479 0.000000 19 H 2.124855 2.494929 1.113365 0.000000 20 H 2.129798 2.506649 1.109976 1.771978 0.000000 21 C 2.574898 3.541171 1.542640 2.181565 2.177343 22 H 3.315990 4.204118 2.181567 2.281575 2.886084 23 H 3.316167 4.206900 2.177342 2.886059 2.274526 21 22 23 21 C 0.000000 22 H 1.113366 0.000000 23 H 1.109976 1.771978 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7834447 0.8933253 0.8531252 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.1038737996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000391 0.000000 0.000155 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559473273954E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=4.05D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.55D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.91D-06 Max=2.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.51D-07 Max=4.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.61D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-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 0.001597158 -0.000000790 -0.000697206 2 1 0.000148836 0.000000152 -0.000071473 3 6 0.001597150 0.000000765 -0.000697196 4 1 0.000148839 -0.000000154 -0.000071475 5 6 0.000840522 0.000000002 -0.000016441 6 8 0.001655642 -0.000003412 -0.000552113 7 8 0.001655724 0.000003392 -0.000552184 8 1 0.000075225 0.000000004 0.000058989 9 1 0.000012602 -0.000000003 -0.000023720 10 6 -0.001553657 0.000006991 0.000609320 11 1 -0.000187449 -0.000013806 0.000082988 12 6 -0.000867768 0.000010412 0.000255097 13 1 -0.000059897 -0.000000719 0.000014050 14 6 -0.000867816 -0.000010396 0.000255134 15 1 -0.000059908 0.000000719 0.000014058 16 6 -0.001553700 -0.000006980 0.000609358 17 1 -0.000187460 0.000013809 0.000082994 18 6 -0.001068517 -0.000006967 0.000336823 19 1 -0.000093996 0.000010156 -0.000030116 20 1 -0.000034460 -0.000001518 0.000043187 21 6 -0.001068584 0.000006976 0.000336841 22 1 -0.000094003 -0.000010150 -0.000030100 23 1 -0.000034481 0.000001516 0.000043186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655724 RMS 0.000574493 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 = 0.000000112 at pt 45 Maximum DWI gradient std dev = 0.004109806 at pt 35 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 = 0.26997 NET REACTION COORDINATE UP TO THIS POINT = 6.07388 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.024997 -0.672226 -1.175245 2 1 0 0.535466 -1.449428 -1.720584 3 6 0 1.024995 0.672190 -1.175271 4 1 0 0.535460 1.449369 -1.720637 5 6 0 2.483941 0.000015 0.457404 6 8 0 1.873489 1.165989 -0.168067 7 8 0 1.873492 -1.165985 -0.168022 8 1 0 3.556128 0.000011 0.219840 9 1 0 2.224955 0.000034 1.523214 10 6 0 -1.566165 1.420306 0.282602 11 1 0 -1.554732 2.509290 0.297164 12 6 0 -2.137033 0.730828 -0.716978 13 1 0 -2.622957 1.223052 -1.555917 14 6 0 -2.137012 -0.730870 -0.716959 15 1 0 -2.622913 -1.223130 -1.555890 16 6 0 -1.566132 -1.420305 0.282644 17 1 0 -1.554667 -2.509288 0.297235 18 6 0 -0.895147 -0.771294 1.455938 19 1 0 0.154759 -1.139974 1.495787 20 1 0 -1.377818 -1.137569 2.385829 21 6 0 -0.895145 0.771346 1.455904 22 1 0 0.154763 1.140028 1.495702 23 1 0 -1.377783 1.137663 2.385795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068212 0.000000 3 C 1.344416 2.244608 0.000000 4 H 2.244608 2.898797 1.068212 0.000000 5 C 2.290409 3.262066 2.290409 3.262066 0.000000 6 O 2.261279 3.322803 1.406499 2.069082 1.457176 7 O 1.406499 2.069082 2.261279 3.322803 1.457176 8 H 2.967287 3.871759 2.967287 3.871760 1.098190 9 H 3.028781 3.934150 3.028781 3.934150 1.096824 10 C 3.635675 4.082276 3.065808 2.903556 4.295480 11 H 4.352590 4.910365 3.492562 3.092549 4.757418 12 C 3.489557 3.592073 3.195605 2.943782 4.823554 13 H 4.128506 4.140640 3.708894 3.170796 5.624029 14 C 3.195585 2.943760 3.489543 3.592063 4.823539 15 H 3.708858 3.170755 4.128478 4.140617 5.624002 16 C 3.065781 2.903529 3.635655 4.082261 4.295456 17 H 3.492515 3.092499 4.352554 4.910337 4.757374 18 C 3.258818 3.549198 3.562843 4.131417 3.606969 19 H 2.847897 3.253574 3.343022 4.146688 2.793368 20 H 4.321031 4.540984 4.661562 5.216890 4.463866 21 C 3.562835 4.131411 3.258811 3.549191 3.606963 22 H 3.342982 4.146650 2.847853 3.253530 2.793342 23 H 4.661551 5.216887 4.321018 4.540974 4.463838 6 7 8 9 10 6 O 0.000000 7 O 2.331973 0.000000 8 H 2.083566 2.083566 0.000000 9 H 2.084084 2.084084 1.863009 0.000000 10 C 3.478362 4.327032 5.315925 4.234251 0.000000 11 H 3.711280 5.047451 5.694150 4.699532 1.089141 12 C 4.071236 4.470298 5.815824 4.957768 1.341801 13 H 4.706104 5.277481 6.544481 5.871889 2.129758 14 C 4.470288 4.071215 5.815808 4.957757 2.439784 15 H 5.277459 4.706070 6.544451 5.871868 3.388882 16 C 4.327014 3.478332 5.315900 4.234232 2.840611 17 H 5.047417 3.711226 5.694102 4.699496 3.929638 18 C 3.749107 3.233943 4.683663 3.214734 2.574897 19 H 3.322636 2.392275 3.807482 2.363490 3.314881 20 H 4.732838 4.134487 5.507215 3.875335 3.316891 21 C 3.233939 3.749098 4.683657 3.214729 1.499351 22 H 2.392241 3.322604 3.807459 2.363480 2.124091 23 H 4.134463 4.732818 5.507185 3.875303 2.130445 11 12 13 14 15 11 H 0.000000 12 C 2.128494 0.000000 13 H 2.495881 1.087301 0.000000 14 C 3.444726 1.461698 2.181239 0.000000 15 H 4.301834 2.181239 2.446182 1.087301 0.000000 16 C 3.929638 2.439784 3.388882 1.341801 2.129758 17 H 5.018578 3.444726 4.301834 2.128494 2.495882 18 C 3.541192 2.918941 4.004250 2.503067 3.501491 19 H 4.204306 3.694394 4.755260 3.211826 4.127361 20 H 4.206352 3.700639 4.760280 3.220105 4.134578 21 C 2.190475 2.503067 3.501491 2.918942 4.004250 22 H 2.496747 3.211811 4.127348 3.694369 4.755230 23 H 2.505005 3.220121 4.134591 3.700666 4.760312 16 17 18 19 20 16 C 0.000000 17 H 1.089141 0.000000 18 C 1.499351 2.190475 0.000000 19 H 2.124093 2.496735 1.113471 0.000000 20 H 2.130443 2.505017 1.109877 1.772279 0.000000 21 C 2.574897 3.541192 1.542640 2.181063 2.177542 22 H 3.314859 4.204281 2.181065 2.280002 2.885927 23 H 3.316914 4.206378 2.177542 2.885902 2.275232 21 22 23 21 C 0.000000 22 H 1.113471 0.000000 23 H 1.109876 1.772278 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7809928 0.8846862 0.8457879 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.5352361472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000426 0.000000 0.000167 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562967714013E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=1.21D-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=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.51D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.88D-06 Max=2.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.42D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.59D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001349224 -0.000000724 -0.000531305 2 1 0.000123876 -0.000000001 -0.000053899 3 6 0.001349216 0.000000706 -0.000531296 4 1 0.000123876 -0.000000001 -0.000053899 5 6 0.000776955 0.000000001 -0.000017422 6 8 0.001520862 -0.000001327 -0.000492104 7 8 0.001520930 0.000001310 -0.000492163 8 1 0.000066897 0.000000003 0.000052834 9 1 0.000013791 -0.000000002 -0.000023745 10 6 -0.001279224 0.000005009 0.000462301 11 1 -0.000143854 -0.000008090 0.000059002 12 6 -0.000868359 0.000004891 0.000248980 13 1 -0.000066280 -0.000000483 0.000017029 14 6 -0.000868394 -0.000004880 0.000249008 15 1 -0.000066290 0.000000483 0.000017035 16 6 -0.001279259 -0.000005001 0.000462330 17 1 -0.000143863 0.000008092 0.000059007 18 6 -0.000941467 -0.000004511 0.000267957 19 1 -0.000082065 0.000007149 -0.000016712 20 1 -0.000041487 -0.000001190 0.000032897 21 6 -0.000941514 0.000004519 0.000267969 22 1 -0.000082070 -0.000007145 -0.000016701 23 1 -0.000041502 0.000001188 0.000032896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520930 RMS 0.000500596 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003329293 at pt 35 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 = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 6.34387 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038199 -0.672224 -1.180170 2 1 0 0.549421 -1.449378 -1.726259 3 6 0 1.038196 0.672187 -1.180196 4 1 0 0.549415 1.449319 -1.726312 5 6 0 2.491916 0.000015 0.457206 6 8 0 1.885055 1.166012 -0.171744 7 8 0 1.885059 -1.166008 -0.171699 8 1 0 3.565429 0.000012 0.225834 9 1 0 2.226659 0.000034 1.521500 10 6 0 -1.578558 1.420338 0.286882 11 1 0 -1.570774 2.509308 0.303475 12 6 0 -2.146209 0.730837 -0.714429 13 1 0 -2.631668 1.223023 -1.553675 14 6 0 -2.146187 -0.730879 -0.714410 15 1 0 -2.631624 -1.223101 -1.553648 16 6 0 -1.578526 -1.420337 0.286924 17 1 0 -1.570709 -2.509306 0.303546 18 6 0 -0.904513 -0.771296 1.458414 19 1 0 0.145868 -1.139281 1.493972 20 1 0 -1.383529 -1.137841 2.390005 21 6 0 -0.904511 0.771348 1.458380 22 1 0 0.145871 1.139335 1.493888 23 1 0 -1.383496 1.137935 2.389971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068216 0.000000 3 C 1.344412 2.244577 0.000000 4 H 2.244577 2.898697 1.068215 0.000000 5 C 2.290458 3.262138 2.290459 3.262138 0.000000 6 O 2.261239 3.322755 1.406417 2.069029 1.457191 7 O 1.406416 2.069029 2.261239 3.322755 1.457191 8 H 2.969114 3.873977 2.969115 3.873978 1.098163 9 H 3.027110 3.932158 3.027110 3.932157 1.096852 10 C 3.657660 4.100768 3.091836 2.929515 4.314521 11 H 4.373796 4.928107 3.518951 3.120707 4.777619 12 C 3.510833 3.611586 3.218822 2.967576 4.839322 13 H 4.147215 4.158225 3.729720 3.193791 5.638307 14 C 3.218802 2.967555 3.510819 3.611576 4.839307 15 H 3.729685 3.193751 4.147188 4.158203 5.638281 16 C 3.091809 2.929489 3.657640 4.100753 4.314498 17 H 3.518904 3.120659 4.373761 4.928080 4.777576 18 C 3.278120 3.565930 3.580506 4.145783 3.623957 19 H 2.857522 3.260200 3.350946 4.151377 2.806568 20 H 4.339092 4.558177 4.678385 5.231992 4.477667 21 C 3.580499 4.145777 3.278113 3.565923 3.623952 22 H 3.350907 4.151341 2.857480 3.260157 2.806544 23 H 4.678374 5.231988 4.339078 4.558167 4.477640 6 7 8 9 10 6 O 0.000000 7 O 2.332019 0.000000 8 H 2.083573 2.083573 0.000000 9 H 2.084052 2.084051 1.863077 0.000000 10 C 3.503090 4.346967 5.336821 4.245141 0.000000 11 H 3.738052 5.067200 5.716920 4.711745 1.089124 12 C 4.090840 4.488173 5.834467 4.965423 1.341739 13 H 4.723746 5.293217 6.562501 5.878414 2.129700 14 C 4.488162 4.090821 5.834451 4.965412 2.439780 15 H 5.293195 4.723713 6.562471 5.878394 3.388845 16 C 4.346949 3.503061 5.336795 4.245122 2.840675 17 H 5.067166 3.738000 5.716872 4.711710 3.929688 18 C 3.767262 3.254961 4.700483 3.225394 2.574895 19 H 3.333730 2.408311 3.820937 2.372444 3.313965 20 H 4.749098 4.152925 5.520011 3.883622 3.317445 21 C 3.254957 3.767255 4.700478 3.225389 1.499311 22 H 2.408278 3.333700 3.820915 2.372435 2.123554 23 H 4.152902 4.749079 5.519983 3.883591 2.130911 11 12 13 14 15 11 H 0.000000 12 C 2.128430 0.000000 13 H 2.495803 1.087314 0.000000 14 C 3.444707 1.461716 2.181236 0.000000 15 H 4.301766 2.181236 2.446124 1.087314 0.000000 16 C 3.929688 2.439779 3.388845 1.341739 2.129700 17 H 5.018615 3.444707 4.301766 2.128430 2.495803 18 C 3.541208 2.918812 4.004130 2.502909 3.501365 19 H 4.204325 3.691611 4.752193 3.208934 4.124254 20 H 4.205992 3.702857 4.762787 3.222524 4.137319 21 C 2.190483 2.502909 3.501365 2.918812 4.004130 22 H 2.498155 3.208919 4.124241 3.691586 4.752163 23 H 2.503838 3.222539 4.137332 3.702883 4.762818 16 17 18 19 20 16 C 0.000000 17 H 1.089124 0.000000 18 C 1.499312 2.190483 0.000000 19 H 2.123555 2.498143 1.113542 0.000000 20 H 2.130910 2.503850 1.109808 1.772549 0.000000 21 C 2.574896 3.541208 1.542644 2.180612 2.177702 22 H 3.313943 4.204300 2.180613 2.278616 2.885761 23 H 3.317468 4.206017 2.177702 2.885737 2.275775 21 22 23 21 C 0.000000 22 H 1.113543 0.000000 23 H 1.109808 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): 1.7790947 0.8760244 0.8382827 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9672379351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000451 0.000000 0.000172 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565990621231E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.35D-08 Max=7.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.56D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001136984 -0.000000689 -0.000394390 2 1 0.000102480 -0.000000115 -0.000039332 3 6 0.001136969 0.000000675 -0.000394377 4 1 0.000102480 0.000000114 -0.000039332 5 6 0.000722863 0.000000001 -0.000022473 6 8 0.001379950 -0.000000422 -0.000424319 7 8 0.001380007 0.000000408 -0.000424369 8 1 0.000060072 0.000000002 0.000044446 9 1 0.000017322 -0.000000002 -0.000022682 10 6 -0.001062076 0.000004267 0.000347678 11 1 -0.000111570 -0.000004244 0.000041515 12 6 -0.000848681 0.000001454 0.000234809 13 1 -0.000069638 -0.000000321 0.000018627 14 6 -0.000848706 -0.000001446 0.000234830 15 1 -0.000069644 0.000000321 0.000018631 16 6 -0.001062102 -0.000004260 0.000347700 17 1 -0.000111576 0.000004246 0.000041518 18 6 -0.000814610 -0.000002926 0.000201143 19 1 -0.000070690 0.000004924 -0.000009817 20 1 -0.000042247 -0.000000842 0.000024430 21 6 -0.000814638 0.000002934 0.000201147 22 1 -0.000070693 -0.000004921 -0.000009810 23 1 -0.000042256 0.000000842 0.000024429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380007 RMS 0.000436214 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 = 0.000000089 at pt 45 Maximum DWI gradient std dev = 0.002968082 at pt 71 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 = 0.27001 NET REACTION COORDINATE UP TO THIS POINT = 6.61387 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051024 -0.672223 -1.184313 2 1 0 0.562721 -1.449337 -1.730893 3 6 0 1.051022 0.672187 -1.184338 4 1 0 0.562715 1.449278 -1.730947 5 6 0 2.500498 0.000015 0.456889 6 8 0 1.897090 1.166040 -0.175353 7 8 0 1.897094 -1.166036 -0.175310 8 1 0 3.575233 0.000012 0.231427 9 1 0 2.229259 0.000034 1.519706 10 6 0 -1.590508 1.420365 0.290551 11 1 0 -1.585276 2.509315 0.308556 12 6 0 -2.156430 0.730843 -0.711655 13 1 0 -2.641984 1.222999 -1.550881 14 6 0 -2.156409 -0.730885 -0.711635 15 1 0 -2.641941 -1.223077 -1.550853 16 6 0 -1.590475 -1.420363 0.290594 17 1 0 -1.585213 -2.509313 0.308628 18 6 0 -0.913781 -0.771299 1.460482 19 1 0 0.136973 -1.138677 1.492503 20 1 0 -1.389782 -1.138042 2.393487 21 6 0 -0.913780 0.771352 1.460448 22 1 0 0.136975 1.138731 1.492419 23 1 0 -1.389750 1.138136 2.393453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068221 0.000000 3 C 1.344410 2.244554 0.000000 4 H 2.244554 2.898615 1.068221 0.000000 5 C 2.290507 3.262206 2.290507 3.262207 0.000000 6 O 2.261203 3.322716 1.406333 2.068973 1.457205 7 O 1.406333 2.068973 2.261203 3.322716 1.457205 8 H 2.971170 3.876408 2.971170 3.876409 1.098129 9 H 3.025208 3.929938 3.025208 3.929938 1.096882 10 C 3.678565 4.117987 3.116528 2.953584 4.333751 11 H 4.393282 4.944105 3.543140 3.145969 4.797098 12 C 3.532671 3.631228 3.242625 2.991464 4.856603 13 H 4.167080 4.176592 3.751805 3.217720 5.654375 14 C 3.242606 2.991443 3.532658 3.631218 4.856588 15 H 3.751771 3.217681 4.167053 4.176570 5.654349 16 C 3.116502 2.953558 3.678545 4.117972 4.333728 17 H 3.543094 3.145921 4.393247 4.944077 4.797055 18 C 3.296243 3.581155 3.597106 4.158872 3.641349 19 H 2.866778 3.266199 3.358600 4.155647 2.820527 20 H 4.356051 4.573805 4.694176 5.245706 4.492201 21 C 3.597099 4.158867 3.296236 3.581148 3.641344 22 H 3.358562 4.155611 2.866736 3.266157 2.820503 23 H 4.694165 5.245702 4.356038 4.573795 4.492175 6 7 8 9 10 6 O 0.000000 7 O 2.332076 0.000000 8 H 2.083568 2.083568 0.000000 9 H 2.084018 2.084018 1.863144 0.000000 10 C 3.527759 4.366905 5.357777 4.256616 0.000000 11 H 3.763699 5.086180 5.738763 4.723775 1.089112 12 C 4.111939 4.507424 5.854526 4.974668 1.341687 13 H 4.743260 5.310641 6.582257 5.886693 2.129654 14 C 4.507413 4.111920 5.854511 4.974656 2.439774 15 H 5.310620 4.743227 6.582227 5.886673 3.388815 16 C 4.366887 3.527731 5.357752 4.256596 2.840728 17 H 5.086146 3.763648 5.738716 4.723740 3.929722 18 C 3.785529 3.276072 4.717705 3.236844 2.574896 19 H 3.345367 2.424948 3.835174 2.382239 3.313242 20 H 4.765634 4.171697 5.533629 3.893092 3.317843 21 C 3.276066 3.785523 4.717699 3.236840 1.499279 22 H 2.424915 3.345338 3.835153 2.382231 2.123206 23 H 4.171674 4.765615 5.533600 3.893062 2.131233 11 12 13 14 15 11 H 0.000000 12 C 2.128382 0.000000 13 H 2.495745 1.087327 0.000000 14 C 3.444688 1.461728 2.181234 0.000000 15 H 4.301708 2.181234 2.446077 1.087327 0.000000 16 C 3.929722 2.439774 3.388814 1.341687 2.129654 17 H 5.018627 3.444688 4.301708 2.128382 2.495745 18 C 3.541224 2.918696 4.004025 2.502769 3.501254 19 H 4.204250 3.689596 4.749979 3.206887 4.122075 20 H 4.205754 3.704375 4.764511 3.224171 4.139197 21 C 2.190497 2.502769 3.501253 2.918696 4.004025 22 H 2.499236 3.206871 4.122062 3.689571 4.749949 23 H 2.503029 3.224186 4.139210 3.704400 4.764541 16 17 18 19 20 16 C 0.000000 17 H 1.089112 0.000000 18 C 1.499279 2.190497 0.000000 19 H 2.123208 2.499224 1.113587 0.000000 20 H 2.131231 2.503041 1.109765 1.772781 0.000000 21 C 2.574896 3.541224 1.542651 2.180211 2.177826 22 H 3.313221 4.204226 2.180212 2.277409 2.885587 23 H 3.317864 4.205779 2.177825 2.885563 2.276178 21 22 23 21 C 0.000000 22 H 1.113587 0.000000 23 H 1.109764 1.772781 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7777934 0.8673920 0.8306530 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4038239498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000464 0.000000 0.000166 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568610715993E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.44D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.83D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.19D-08 Max=7.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-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 0.000955917 -0.000000710 -0.000281896 2 1 0.000084328 -0.000000182 -0.000027367 3 6 0.000955906 0.000000700 -0.000281885 4 1 0.000084327 0.000000181 -0.000027366 5 6 0.000676587 0.000000001 -0.000030370 6 8 0.001238668 -0.000000134 -0.000354506 7 8 0.001238718 0.000000121 -0.000354548 8 1 0.000054917 0.000000002 0.000034769 9 1 0.000022166 -0.000000002 -0.000020486 10 6 -0.000891541 0.000003718 0.000259118 11 1 -0.000088161 -0.000002004 0.000029052 12 6 -0.000813765 -0.000000266 0.000215998 13 1 -0.000070512 -0.000000236 0.000019278 14 6 -0.000813782 0.000000271 0.000216010 15 1 -0.000070515 0.000000236 0.000019280 16 6 -0.000891559 -0.000003712 0.000259133 17 1 -0.000088165 0.000002005 0.000029055 18 6 -0.000692827 -0.000002025 0.000138537 19 1 -0.000060175 0.000003375 -0.000007633 20 1 -0.000038757 -0.000000509 0.000017461 21 6 -0.000692840 0.000002032 0.000138536 22 1 -0.000060176 -0.000003374 -0.000007630 23 1 -0.000038761 0.000000510 0.000017460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238718 RMS 0.000380032 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002843619 at pt 71 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 = 0.27001 NET REACTION COORDINATE UP TO THIS POINT = 6.88389 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063432 -0.672223 -1.187633 2 1 0 0.575306 -1.449304 -1.734433 3 6 0 1.063429 0.672187 -1.187658 4 1 0 0.575300 1.449245 -1.734486 5 6 0 2.509769 0.000015 0.456397 6 8 0 1.909474 1.166068 -0.178779 7 8 0 1.909478 -1.166065 -0.178736 8 1 0 3.585563 0.000012 0.236238 9 1 0 2.233157 0.000034 1.517859 10 6 0 -1.602138 1.420388 0.293660 11 1 0 -1.598642 2.509319 0.312622 12 6 0 -2.167621 0.730847 -0.708722 13 1 0 -2.653835 1.222980 -1.547598 14 6 0 -2.167600 -0.730889 -0.708703 15 1 0 -2.653792 -1.223058 -1.547570 16 6 0 -1.602106 -1.420386 0.293703 17 1 0 -1.598579 -2.509317 0.312694 18 6 0 -0.922785 -0.771302 1.462024 19 1 0 0.128270 -1.138153 1.490915 20 1 0 -1.396094 -1.138187 2.396313 21 6 0 -0.922784 0.771355 1.461990 22 1 0 0.128273 1.138206 1.490831 23 1 0 -1.396062 1.138281 2.396278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068228 0.000000 3 C 1.344410 2.244537 0.000000 4 H 2.244537 2.898549 1.068228 0.000000 5 C 2.290553 3.262270 2.290553 3.262271 0.000000 6 O 2.261170 3.322684 1.406253 2.068920 1.457218 7 O 1.406253 2.068920 2.261170 3.322685 1.457218 8 H 2.973290 3.878880 2.973291 3.878880 1.098091 9 H 3.023222 3.927651 3.023222 3.927651 1.096911 10 C 3.698448 4.133952 3.139961 2.975810 4.353358 11 H 4.411306 4.958546 3.565462 3.168664 4.816256 12 C 3.554949 3.650861 3.266880 3.015278 4.875407 13 H 4.188011 4.195636 3.775047 3.242443 5.672252 14 C 3.266861 3.015257 3.554935 3.650851 4.875393 15 H 3.775013 3.242404 4.187985 4.195614 5.672227 16 C 3.139935 2.975784 3.698428 4.133936 4.353335 17 H 3.565417 3.168617 4.411271 4.958519 4.816214 18 C 3.312937 3.594620 3.612412 4.170463 3.659049 19 H 2.875106 3.271013 3.365502 4.159047 2.834993 20 H 4.371620 4.587622 4.708668 5.257822 4.507166 21 C 3.612405 4.170457 3.312930 3.594613 3.659044 22 H 3.365464 4.159011 2.875064 3.270970 2.834971 23 H 4.708657 5.257819 4.371606 4.587611 4.507139 6 7 8 9 10 6 O 0.000000 7 O 2.332133 0.000000 8 H 2.083555 2.083555 0.000000 9 H 2.083983 2.083983 1.863211 0.000000 10 C 3.552364 4.386837 5.378941 4.269140 0.000000 11 H 3.788492 5.104585 5.760073 4.736221 1.089102 12 C 4.134362 4.527901 5.875899 4.985839 1.341643 13 H 4.764524 5.329647 6.603621 5.897059 2.129617 14 C 4.527890 4.134344 5.875884 4.985828 2.439769 15 H 5.329625 4.764492 6.603592 5.897039 3.388792 16 C 4.386818 3.552337 5.378917 4.269121 2.840775 17 H 5.104550 3.788442 5.760027 4.736186 3.929753 18 C 3.803594 3.296913 4.735259 3.249314 2.574898 19 H 3.357082 2.441559 3.850001 2.393061 3.312682 20 H 4.781994 4.190281 5.547822 3.903677 3.318118 21 C 3.296908 3.803588 4.735254 3.249311 1.499253 22 H 2.441526 3.357054 3.849980 2.393053 2.123009 23 H 4.190258 4.781976 5.547794 3.903647 2.131444 11 12 13 14 15 11 H 0.000000 12 C 2.128343 0.000000 13 H 2.495700 1.087341 0.000000 14 C 3.444672 1.461736 2.181232 0.000000 15 H 4.301662 2.181232 2.446038 1.087341 0.000000 16 C 3.929753 2.439768 3.388791 1.341643 2.129617 17 H 5.018637 3.444672 4.301662 2.128343 2.495700 18 C 3.541241 2.918597 4.003938 2.502649 3.501160 19 H 4.204123 3.688181 4.748433 3.205495 4.120615 20 H 4.205603 3.705373 4.765654 3.225250 4.140437 21 C 2.190514 2.502648 3.501160 2.918597 4.003938 22 H 2.500073 3.205480 4.120602 3.688156 4.748403 23 H 2.502481 3.225265 4.140450 3.705398 4.765684 16 17 18 19 20 16 C 0.000000 17 H 1.089102 0.000000 18 C 1.499253 2.190514 0.000000 19 H 2.123011 2.500061 1.113611 0.000000 20 H 2.131443 2.502492 1.109740 1.772973 0.000000 21 C 2.574899 3.541241 1.542658 2.179856 2.177919 22 H 3.312661 4.204099 2.179857 2.276359 2.885404 23 H 3.318140 4.205628 2.177919 2.885381 2.276467 21 22 23 21 C 0.000000 22 H 1.113612 0.000000 23 H 1.109740 1.772973 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7771311 0.8588335 0.8229374 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8485481738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000466 0.000000 0.000151 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570885507801E-01 A.U. after 9 cycles NFock= 8 Conv=0.72D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.41D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.10D-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=4.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.51D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-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 0.000801656 -0.000000775 -0.000189747 2 1 0.000069013 -0.000000202 -0.000017573 3 6 0.000801650 0.000000768 -0.000189743 4 1 0.000069013 0.000000201 -0.000017572 5 6 0.000636039 -0.000000001 -0.000039528 6 8 0.001102025 -0.000000057 -0.000287226 7 8 0.001102057 0.000000048 -0.000287255 8 1 0.000051251 0.000000002 0.000024768 9 1 0.000027373 -0.000000001 -0.000017374 10 6 -0.000757052 0.000002935 0.000190762 11 1 -0.000071284 -0.000000874 0.000020269 12 6 -0.000768999 -0.000000766 0.000195237 13 1 -0.000069530 -0.000000223 0.000019362 14 6 -0.000769004 0.000000770 0.000195242 15 1 -0.000069530 0.000000223 0.000019362 16 6 -0.000757061 -0.000002931 0.000190770 17 1 -0.000071283 0.000000874 0.000020269 18 6 -0.000579692 -0.000001599 0.000081747 19 1 -0.000050671 0.000002358 -0.000008478 20 1 -0.000032806 -0.000000221 0.000011724 21 6 -0.000579692 0.000001605 0.000081740 22 1 -0.000050671 -0.000002359 -0.000008481 23 1 -0.000032803 0.000000224 0.000011724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102057 RMS 0.000331104 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 = 0.000000068 at pt 45 Maximum DWI gradient std dev = 0.002688594 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 = 0.27001 NET REACTION COORDINATE UP TO THIS POINT = 7.15390 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075374 -0.672224 -1.190088 2 1 0 0.587112 -1.449277 -1.736823 3 6 0 1.075371 0.672187 -1.190113 4 1 0 0.587106 1.449218 -1.736875 5 6 0 2.519797 0.000015 0.455683 6 8 0 1.922097 1.166094 -0.181920 7 8 0 1.922101 -1.166091 -0.181877 8 1 0 3.596444 0.000013 0.239931 9 1 0 2.238700 0.000033 1.515992 10 6 0 -1.613553 1.420409 0.296253 11 1 0 -1.611220 2.509325 0.315856 12 6 0 -2.179706 0.730850 -0.705689 13 1 0 -2.667150 1.222964 -1.543881 14 6 0 -2.179685 -0.730892 -0.705670 15 1 0 -2.667107 -1.223042 -1.543853 16 6 0 -1.613520 -1.420408 0.296296 17 1 0 -1.611156 -2.509323 0.315928 18 6 0 -0.931374 -0.771306 1.462932 19 1 0 0.119934 -1.137695 1.488787 20 1 0 -1.402032 -1.138287 2.398509 21 6 0 -0.931373 0.771359 1.462898 22 1 0 0.119937 1.137748 1.488703 23 1 0 -1.402000 1.138382 2.398473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068237 0.000000 3 C 1.344411 2.244527 0.000000 4 H 2.244527 2.898495 1.068237 0.000000 5 C 2.290595 3.262330 2.290595 3.262330 0.000000 6 O 2.261140 3.322660 1.406179 2.068875 1.457232 7 O 1.406179 2.068875 2.261140 3.322660 1.457232 8 H 2.975341 3.881246 2.975341 3.881247 1.098052 9 H 3.021279 3.925436 3.021280 3.925436 1.096937 10 C 3.717345 4.148665 3.162188 2.996221 4.373502 11 H 4.428082 4.971588 3.586194 3.189070 4.835441 12 C 3.577541 3.670351 3.291448 3.038856 4.895736 13 H 4.209915 4.215248 3.799338 3.267815 5.691948 14 C 3.291430 3.038835 3.577528 3.670340 4.895721 15 H 3.799304 3.267776 4.209889 4.215226 5.691922 16 C 3.162162 2.996196 3.717325 4.148650 4.373479 17 H 3.586148 3.189023 4.428046 4.971560 4.835398 18 C 3.327968 3.606089 3.626203 4.180344 3.676965 19 H 2.881996 3.274125 3.371207 4.161162 2.849742 20 H 4.385520 4.599388 4.721605 5.268136 4.522283 21 C 3.626196 4.180339 3.327961 3.606081 3.676959 22 H 3.371169 4.161125 2.881953 3.274082 2.849719 23 H 4.721594 5.268132 4.385505 4.599377 4.522257 6 7 8 9 10 6 O 0.000000 7 O 2.332184 0.000000 8 H 2.083541 2.083541 0.000000 9 H 2.083948 2.083948 1.863276 0.000000 10 C 3.576890 4.406749 5.400441 4.283117 0.000000 11 H 3.812660 5.122575 5.781191 4.749606 1.089095 12 C 4.157951 4.549459 5.898493 4.999227 1.341607 13 H 4.787416 5.350127 6.626477 5.909801 2.129588 14 C 4.549448 4.157932 5.898478 4.999216 2.439765 15 H 5.350104 4.787385 6.626448 5.909781 3.388775 16 C 4.406730 3.576863 5.400417 4.283097 2.840817 17 H 5.122540 3.812609 5.781145 4.749570 3.929782 18 C 3.821172 3.317164 4.753083 3.262998 2.574903 19 H 3.368456 2.457586 3.865248 2.405065 3.312252 20 H 4.797772 4.208209 5.562369 3.915296 3.318305 21 C 3.317157 3.821166 4.753078 3.262994 1.499232 22 H 2.457552 3.368428 3.865226 2.405057 2.122927 23 H 4.208184 4.797755 5.562340 3.915266 2.131578 11 12 13 14 15 11 H 0.000000 12 C 2.128310 0.000000 13 H 2.495663 1.087356 0.000000 14 C 3.444659 1.461742 2.181232 0.000000 15 H 4.301625 2.181232 2.446005 1.087356 0.000000 16 C 3.929782 2.439764 3.388775 1.341607 2.129588 17 H 5.018648 3.444659 4.301625 2.128310 2.495664 18 C 3.541259 2.918514 4.003867 2.502548 3.501084 19 H 4.203976 3.687211 4.747380 3.204586 4.119683 20 H 4.205506 3.706008 4.766389 3.225932 4.141233 21 C 2.190531 2.502548 3.501084 2.918514 4.003868 22 H 2.500739 3.204571 4.119669 3.687186 4.747350 23 H 2.502110 3.225947 4.141246 3.706033 4.766419 16 17 18 19 20 16 C 0.000000 17 H 1.089095 0.000000 18 C 1.499232 2.190531 0.000000 19 H 2.122929 2.500727 1.113624 0.000000 20 H 2.131576 2.502122 1.109729 1.773126 0.000000 21 C 2.574903 3.541259 1.542665 2.179542 2.177989 22 H 3.312230 4.203952 2.179543 2.275443 2.885217 23 H 3.318327 4.205531 2.177988 2.885193 2.276669 21 22 23 21 C 0.000000 22 H 1.113624 0.000000 23 H 1.109728 1.773126 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7771499 0.8503901 0.8151731 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3048077564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000458 0.000000 0.000128 Rot= 1.000000 0.000000 0.000014 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) = -0.572864568799E-01 A.U. after 9 cycles NFock= 8 Conv=0.86D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.79D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000670345 -0.000000863 -0.000114491 2 1 0.000056138 -0.000000171 -0.000009569 3 6 0.000670334 0.000000859 -0.000114480 4 1 0.000056137 0.000000170 -0.000009567 5 6 0.000599122 -0.000000001 -0.000048427 6 8 0.000973879 -0.000000008 -0.000225664 7 8 0.000973908 -0.000000001 -0.000225688 8 1 0.000048611 0.000000001 0.000015288 9 1 0.000032184 -0.000000001 -0.000013786 10 6 -0.000649403 0.000001805 0.000137659 11 1 -0.000058944 -0.000000402 0.000014058 12 6 -0.000719206 -0.000000483 0.000174583 13 1 -0.000067280 -0.000000280 0.000019187 14 6 -0.000719208 0.000000485 0.000174584 15 1 -0.000067285 0.000000280 0.000019189 16 6 -0.000649401 -0.000001799 0.000137662 17 1 -0.000058949 0.000000402 0.000014061 18 6 -0.000477439 -0.000001504 0.000031719 19 1 -0.000042284 0.000001729 -0.000010962 20 1 -0.000025773 0.000000025 0.000006949 21 6 -0.000477428 0.000001512 0.000031709 22 1 -0.000042285 -0.000001730 -0.000010961 23 1 -0.000025774 -0.000000024 0.000006947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973908 RMS 0.000288736 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 = 0.000000057 at pt 45 Maximum DWI gradient std dev = 0.002415952 at pt 47 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 = 0.27001 NET REACTION COORDINATE UP TO THIS POINT = 7.42391 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086794 -0.672225 -1.191636 2 1 0 0.598067 -1.449256 -1.738008 3 6 0 1.086791 0.672188 -1.191660 4 1 0 0.598061 1.449197 -1.738061 5 6 0 2.530619 0.000015 0.454713 6 8 0 1.934859 1.166115 -0.184697 7 8 0 1.934863 -1.166112 -0.184654 8 1 0 3.607884 0.000013 0.242256 9 1 0 2.246139 0.000033 1.514142 10 6 0 -1.624818 1.420429 0.298358 11 1 0 -1.623263 2.509332 0.318393 12 6 0 -2.192614 0.730852 -0.702601 13 1 0 -2.681862 1.222950 -1.539770 14 6 0 -2.192593 -0.730894 -0.702581 15 1 0 -2.681819 -1.223028 -1.539742 16 6 0 -1.624785 -1.420427 0.298401 17 1 0 -1.623200 -2.509330 0.318465 18 6 0 -0.939415 -0.771309 1.463115 19 1 0 0.112116 -1.137291 1.485774 20 1 0 -1.407237 -1.138356 2.400083 21 6 0 -0.939413 0.771362 1.463080 22 1 0 0.112118 1.137344 1.485689 23 1 0 -1.407204 1.138451 2.400048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068248 0.000000 3 C 1.344413 2.244520 0.000000 4 H 2.244520 2.898452 1.068248 0.000000 5 C 2.290633 3.262386 2.290633 3.262386 0.000000 6 O 2.261113 3.322642 1.406115 2.068841 1.457246 7 O 1.406114 2.068841 2.261113 3.322642 1.457245 8 H 2.977221 3.883403 2.977221 3.883404 1.098015 9 H 3.019478 3.923399 3.019478 3.923399 1.096960 10 C 3.735253 4.162102 3.183212 3.014800 4.394278 11 H 4.443749 4.983324 3.605517 3.207362 4.854894 12 C 3.600319 3.689558 3.316190 3.062036 4.917563 13 H 4.232689 4.235318 3.824561 3.293691 5.713448 14 C 3.316172 3.062016 3.600305 3.689548 4.917549 15 H 3.824527 3.293652 4.232662 4.235296 5.713422 16 C 3.183187 3.014775 3.735233 4.162086 4.394255 17 H 3.605472 3.207315 4.443713 4.983295 4.854852 18 C 3.341113 3.615335 3.638272 4.188317 3.694990 19 H 2.887006 3.275094 3.375331 4.161631 2.864561 20 H 4.397489 4.608873 4.732744 5.276447 4.537297 21 C 3.638266 4.188312 3.341106 3.615327 3.694984 22 H 3.375293 4.161595 2.886963 3.275051 2.864538 23 H 4.732734 5.276443 4.397475 4.608861 4.537270 6 7 8 9 10 6 O 0.000000 7 O 2.332226 0.000000 8 H 2.083530 2.083530 0.000000 9 H 2.083914 2.083913 1.863342 0.000000 10 C 3.601293 4.426604 5.422351 4.298832 0.000000 11 H 3.836348 5.140254 5.802360 4.764312 1.089089 12 C 4.182548 4.571959 5.922217 5.015035 1.341576 13 H 4.811815 5.371974 6.650721 5.925125 2.129567 14 C 4.571948 4.182531 5.922202 5.015024 2.439762 15 H 5.371952 4.811784 6.650693 5.925104 3.388765 16 C 4.426584 3.601266 5.422327 4.298813 2.840856 17 H 5.140219 3.836298 5.802314 4.764277 3.929811 18 C 3.838013 3.336538 4.771096 3.278006 2.574908 19 H 3.379133 2.472563 3.880746 2.418340 3.311922 20 H 4.812617 4.225077 5.577055 3.927846 3.318429 21 C 3.336531 3.838007 4.771090 3.278002 1.499215 22 H 2.472529 3.379106 3.880725 2.418332 2.122932 23 H 4.225051 4.812599 5.577026 3.927816 2.131659 11 12 13 14 15 11 H 0.000000 12 C 2.128281 0.000000 13 H 2.495632 1.087371 0.000000 14 C 3.444647 1.461746 2.181232 0.000000 15 H 4.301595 2.181232 2.445978 1.087371 0.000000 16 C 3.929810 2.439762 3.388765 1.341576 2.129567 17 H 5.018662 3.444646 4.301595 2.128281 2.495633 18 C 3.541278 2.918445 4.003812 2.502465 3.501025 19 H 4.203829 3.686560 4.746680 3.204019 4.119122 20 H 4.205441 3.706401 4.766853 3.226351 4.141733 21 C 2.190548 2.502465 3.501024 2.918445 4.003812 22 H 2.501296 3.204004 4.119109 3.686535 4.746649 23 H 2.501856 3.226366 4.141746 3.706426 4.766883 16 17 18 19 20 16 C 0.000000 17 H 1.089089 0.000000 18 C 1.499215 2.190548 0.000000 19 H 2.122933 2.501284 1.113630 0.000000 20 H 2.131657 2.501868 1.109726 1.773244 0.000000 21 C 2.574908 3.541278 1.542672 2.179263 2.178040 22 H 3.311900 4.203805 2.179264 2.274636 2.885025 23 H 3.318451 4.205466 2.178039 2.885001 2.276807 21 22 23 21 C 0.000000 22 H 1.113631 0.000000 23 H 1.109726 1.773244 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7778890 0.8421042 0.8073999 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.7760603350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000442 0.000000 0.000097 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) = -0.574591630296E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.77D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.46D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558771 -0.000000948 -0.000053331 2 1 0.000045352 -0.000000084 -0.000003019 3 6 0.000558762 0.000000945 -0.000053323 4 1 0.000045350 0.000000084 -0.000003018 5 6 0.000564058 -0.000000002 -0.000055876 6 8 0.000856854 0.000000025 -0.000171740 7 8 0.000856888 -0.000000032 -0.000171769 8 1 0.000046403 0.000000001 0.000006972 9 1 0.000036103 -0.000000001 -0.000010267 10 6 -0.000561540 0.000000315 0.000096022 11 1 -0.000049667 -0.000000280 0.000009605 12 6 -0.000667956 0.000000309 0.000155414 13 1 -0.000064227 -0.000000403 0.000018989 14 6 -0.000667951 -0.000000308 0.000155412 15 1 -0.000064224 0.000000404 0.000018987 16 6 -0.000561544 -0.000000312 0.000096025 17 1 -0.000049664 0.000000281 0.000009604 18 6 -0.000387183 -0.000001663 -0.000011138 19 1 -0.000035106 0.000001382 -0.000014070 20 1 -0.000018605 0.000000250 0.000002876 21 6 -0.000387170 0.000001668 -0.000011153 22 1 -0.000035104 -0.000001384 -0.000014076 23 1 -0.000018599 -0.000000246 0.000002875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856888 RMS 0.000252353 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 = 0.000000049 at pt 35 Maximum DWI gradient std dev = 0.002188080 at pt 71 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 = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 7.69390 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097626 -0.672226 -1.192239 2 1 0 0.608092 -1.449238 -1.737942 3 6 0 1.097623 0.672189 -1.192264 4 1 0 0.608085 1.449179 -1.737994 5 6 0 2.542230 0.000015 0.453476 6 8 0 1.947667 1.166131 -0.187052 7 8 0 1.947672 -1.166127 -0.187010 8 1 0 3.619864 0.000013 0.243067 9 1 0 2.255594 0.000033 1.512344 10 6 0 -1.635956 1.420446 0.299991 11 1 0 -1.634930 2.509340 0.320326 12 6 0 -2.206272 0.730854 -0.699490 13 1 0 -2.697900 1.222938 -1.535292 14 6 0 -2.206251 -0.730895 -0.699471 15 1 0 -2.697857 -1.223017 -1.535264 16 6 0 -1.635924 -1.420444 0.300034 17 1 0 -1.634867 -2.509337 0.320398 18 6 0 -0.946790 -0.771313 1.462499 19 1 0 0.104942 -1.136933 1.481622 20 1 0 -1.411430 -1.138402 2.401036 21 6 0 -0.946788 0.771365 1.462464 22 1 0 0.104945 1.136985 1.481535 23 1 0 -1.411396 1.138498 2.401001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068261 0.000000 3 C 1.344415 2.244517 0.000000 4 H 2.244517 2.898416 1.068261 0.000000 5 C 2.290669 3.262442 2.290669 3.262443 0.000000 6 O 2.261089 3.322630 1.406059 2.068819 1.457261 7 O 1.406059 2.068819 2.261089 3.322630 1.457261 8 H 2.978874 3.885291 2.978874 3.885292 1.097983 9 H 3.017879 3.921607 3.017879 3.921607 1.096979 10 C 3.752133 4.174208 3.202994 3.031490 4.415702 11 H 4.458372 4.993791 3.623520 3.223622 4.874742 12 C 3.623145 3.708346 3.340957 3.084654 4.940823 13 H 4.256214 4.255723 3.850583 3.319912 5.736698 14 C 3.340938 3.084634 3.623131 3.708334 4.940808 15 H 3.850550 3.319873 4.256187 4.255700 5.736672 16 C 3.202969 3.031466 3.752112 4.174191 4.415679 17 H 3.623475 3.223576 4.458336 4.993762 4.874699 18 C 3.352177 3.622162 3.648436 4.194207 3.712995 19 H 2.889794 3.273573 3.377573 4.160174 2.879254 20 H 4.407302 4.615867 4.741877 5.282574 4.551968 21 C 3.648429 4.194202 3.352168 3.622153 3.712989 22 H 3.377533 4.160137 2.889748 3.273528 2.879230 23 H 4.741865 5.282570 4.407286 4.615853 4.551940 6 7 8 9 10 6 O 0.000000 7 O 2.332258 0.000000 8 H 2.083525 2.083525 0.000000 9 H 2.083879 2.083879 1.863410 0.000000 10 C 3.625499 4.446338 5.444678 4.316426 0.000000 11 H 3.859617 5.157663 5.823706 4.780555 1.089084 12 C 4.208000 4.595261 5.946966 5.033345 1.341551 13 H 4.837589 5.395076 6.676245 5.943121 2.129553 14 C 4.595249 4.207983 5.946950 5.033333 2.439760 15 H 5.395052 4.837558 6.676216 5.943100 3.388759 16 C 4.446318 3.625473 5.444653 4.316406 2.840890 17 H 5.157627 3.859568 5.823660 4.780518 3.929836 18 C 3.853905 3.354798 4.789184 3.294346 2.574914 19 H 3.388836 2.486129 3.896324 2.432887 3.311671 20 H 4.826241 4.240557 5.591667 3.941177 3.318509 21 C 3.354789 3.853900 4.789177 3.294342 1.499201 22 H 2.486093 3.388807 3.896301 2.432879 2.123002 23 H 4.240529 4.826224 5.591637 3.941145 2.131704 11 12 13 14 15 11 H 0.000000 12 C 2.128255 0.000000 13 H 2.495606 1.087387 0.000000 14 C 3.444636 1.461749 2.181234 0.000000 15 H 4.301570 2.181234 2.445955 1.087387 0.000000 16 C 3.929836 2.439760 3.388759 1.341551 2.129553 17 H 5.018677 3.444636 4.301570 2.128255 2.495606 18 C 3.541296 2.918390 4.003770 2.502397 3.500979 19 H 4.203697 3.686134 4.746228 3.203692 4.118822 20 H 4.205392 3.706636 4.767139 3.226600 4.142042 21 C 2.190565 2.502397 3.500979 2.918390 4.003770 22 H 2.501786 3.203676 4.118808 3.686108 4.746197 23 H 2.501676 3.226615 4.142055 3.706662 4.767170 16 17 18 19 20 16 C 0.000000 17 H 1.089084 0.000000 18 C 1.499201 2.190565 0.000000 19 H 2.123003 2.501773 1.113635 0.000000 20 H 2.131702 2.501688 1.109729 1.773333 0.000000 21 C 2.574914 3.541296 1.542678 2.179015 2.178077 22 H 3.311649 4.203671 2.179016 2.273918 2.884833 23 H 3.318532 4.205418 2.178077 2.884809 2.276899 21 22 23 21 C 0.000000 22 H 1.113636 0.000000 23 H 1.109728 1.773333 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7793796 0.8340204 0.7996618 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.2658406372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000419 0.000000 0.000062 Rot= 1.000000 0.000000 -0.000014 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) = -0.576105519808E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.07D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.04D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.58D-08 Max=6.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-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 0.000464401 -0.000001012 -0.000004117 2 1 0.000036392 0.000000060 0.000002317 3 6 0.000464392 0.000001009 -0.000004108 4 1 0.000036391 -0.000000060 0.000002318 5 6 0.000529627 -0.000000002 -0.000061206 6 8 0.000752273 -0.000000065 -0.000126236 7 8 0.000752302 0.000000059 -0.000126261 8 1 0.000044070 0.000000001 0.000000187 9 1 0.000038894 -0.000000001 -0.000007324 10 6 -0.000488364 -0.000001518 0.000063044 11 1 -0.000042398 -0.000000339 0.000006327 12 6 -0.000617689 0.000001446 0.000138635 13 1 -0.000060700 -0.000000595 0.000018928 14 6 -0.000617678 -0.000001445 0.000138629 15 1 -0.000060700 0.000000594 0.000018928 16 6 -0.000488353 0.000001522 0.000063039 17 1 -0.000042398 0.000000339 0.000006327 18 6 -0.000309174 -0.000002034 -0.000046854 19 1 -0.000029189 0.000001234 -0.000017130 20 1 -0.000011882 0.000000475 -0.000000717 21 6 -0.000309152 0.000002042 -0.000046872 22 1 -0.000029190 -0.000001237 -0.000017138 23 1 -0.000011874 -0.000000472 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752302 RMS 0.000221388 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 = 0.000000041 at pt 39 Maximum DWI gradient std dev = 0.002470528 at pt 13 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 = 0.26998 NET REACTION COORDINATE UP TO THIS POINT = 7.96389 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107809 -0.672227 -1.191880 2 1 0 0.617118 -1.449222 -1.736598 3 6 0 1.107805 0.672190 -1.191904 4 1 0 0.617110 1.449162 -1.736650 5 6 0 2.554574 0.000014 0.451984 6 8 0 1.960435 1.166141 -0.188956 7 8 0 1.960441 -1.166138 -0.188915 8 1 0 3.632328 0.000013 0.242331 9 1 0 2.267049 0.000033 1.510628 10 6 0 -1.646955 1.420461 0.301162 11 1 0 -1.646288 2.509347 0.321710 12 6 0 -2.220598 0.730855 -0.696377 13 1 0 -2.715179 1.222929 -1.530461 14 6 0 -2.220577 -0.730897 -0.696357 15 1 0 -2.715135 -1.223007 -1.530434 16 6 0 -1.646922 -1.420459 0.301205 17 1 0 -1.646224 -2.509344 0.321782 18 6 0 -0.953405 -0.771315 1.461039 19 1 0 0.098511 -1.136612 1.476174 20 1 0 -1.414421 -1.138430 2.401360 21 6 0 -0.953403 0.771369 1.461004 22 1 0 0.098515 1.136664 1.476085 23 1 0 -1.414385 1.138527 2.401324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068277 0.000000 3 C 1.344416 2.244516 0.000000 4 H 2.244516 2.898384 1.068277 0.000000 5 C 2.290705 3.262501 2.290705 3.262501 0.000000 6 O 2.261067 3.322622 1.406012 2.068811 1.457277 7 O 1.406012 2.068811 2.261067 3.322622 1.457277 8 H 2.980279 3.886892 2.980280 3.886893 1.097956 9 H 3.016508 3.920087 3.016508 3.920088 1.096994 10 C 3.767922 4.184921 3.221469 3.046226 4.437709 11 H 4.471959 5.002989 3.640220 3.237871 4.894994 12 C 3.645882 3.726584 3.365600 3.106561 4.965393 13 H 4.280361 4.276340 3.877260 3.346319 5.761589 14 C 3.365581 3.106542 3.645867 3.726571 4.965379 15 H 3.877226 3.346280 4.280333 4.276316 5.761562 16 C 3.221443 3.046202 3.767901 4.184904 4.437685 17 H 3.640174 3.237824 4.471921 5.002959 4.894950 18 C 3.361012 3.626428 3.656556 4.197887 3.730826 19 H 2.890129 3.269339 3.377733 4.156610 2.893636 20 H 4.414789 4.620220 4.748844 5.286386 4.566075 21 C 3.656549 4.197882 3.361002 3.626417 3.730819 22 H 3.377691 4.156571 2.890081 3.269290 2.893610 23 H 4.748832 5.286382 4.414771 4.620204 4.566045 6 7 8 9 10 6 O 0.000000 7 O 2.332279 0.000000 8 H 2.083528 2.083528 0.000000 9 H 2.083845 2.083844 1.863481 0.000000 10 C 3.649405 4.465868 5.467354 4.335880 0.000000 11 H 3.882452 5.174787 5.845241 4.798374 1.089080 12 C 4.234146 4.619220 5.972608 5.054103 1.341531 13 H 4.864590 5.419300 6.702922 5.963749 2.129546 14 C 4.619207 4.234129 5.972592 5.054090 2.439759 15 H 5.419276 4.864558 6.702892 5.963728 3.388757 16 C 4.465847 3.649379 5.467329 4.335859 2.840919 17 H 5.174750 3.882402 5.845194 4.798337 3.929859 18 C 3.868681 3.371755 4.807197 3.311913 2.574919 19 H 3.397366 2.498034 3.911796 2.448613 3.311483 20 H 4.838434 4.254408 5.605991 3.955089 3.318558 21 C 3.371746 3.868676 4.807190 3.311908 1.499189 22 H 2.497995 3.397336 3.911772 2.448605 2.123123 23 H 4.254377 4.838416 5.605958 3.955055 2.131726 11 12 13 14 15 11 H 0.000000 12 C 2.128230 0.000000 13 H 2.495584 1.087402 0.000000 14 C 3.444625 1.461752 2.181237 0.000000 15 H 4.301550 2.181237 2.445935 1.087402 0.000000 16 C 3.929859 2.439759 3.388756 1.341531 2.129546 17 H 5.018691 3.444625 4.301550 2.128230 2.495584 18 C 3.541313 2.918345 4.003740 2.502342 3.500946 19 H 4.203585 3.685875 4.745960 3.203539 4.118708 20 H 4.205352 3.706767 4.767306 3.226735 4.142223 21 C 2.190582 2.502342 3.500946 2.918345 4.003740 22 H 2.502235 3.203523 4.118694 3.685848 4.745927 23 H 2.501544 3.226751 4.142237 3.706794 4.767338 16 17 18 19 20 16 C 0.000000 17 H 1.089080 0.000000 18 C 1.499189 2.190582 0.000000 19 H 2.123125 2.502222 1.113642 0.000000 20 H 2.131724 2.501556 1.109735 1.773397 0.000000 21 C 2.574919 3.541314 1.542684 2.178794 2.178104 22 H 3.311460 4.203558 2.178795 2.273275 2.884642 23 H 3.318581 4.205378 2.178104 2.884616 2.276957 21 22 23 21 C 0.000000 22 H 1.113642 0.000000 23 H 1.109735 1.773396 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7816385 0.8261832 0.7920056 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7775317485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000391 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577440346349E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.30D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.44D-08 Max=6.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-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 0.000385252 -0.000001052 0.000034760 2 1 0.000029056 0.000000263 0.000006618 3 6 0.000385243 0.000001049 0.000034769 4 1 0.000029055 -0.000000264 0.000006619 5 6 0.000495209 -0.000000003 -0.000064251 6 8 0.000660272 -0.000000379 -0.000089054 7 8 0.000660296 0.000000372 -0.000089075 8 1 0.000041243 0.000000001 -0.000004964 9 1 0.000040540 -0.000000001 -0.000005283 10 6 -0.000426574 -0.000003676 0.000036830 11 1 -0.000036515 -0.000000493 0.000003872 12 6 -0.000569650 0.000002850 0.000124620 13 1 -0.000056897 -0.000000850 0.000019086 14 6 -0.000569636 -0.000002848 0.000124611 15 1 -0.000056894 0.000000849 0.000019084 16 6 -0.000426560 0.000003680 0.000036822 17 1 -0.000036513 0.000000493 0.000003870 18 6 -0.000243057 -0.000002588 -0.000075725 19 1 -0.000024521 0.000001218 -0.000019763 20 1 -0.000005903 0.000000720 -0.000003965 21 6 -0.000243030 0.000002597 -0.000075746 22 1 -0.000024521 -0.000001222 -0.000019771 23 1 -0.000005894 -0.000000717 -0.000003968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660296 RMS 0.000195231 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 = 0.000000034 at pt 45 Maximum DWI gradient std dev = 0.003597690 at pt 13 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 = 0.26998 NET REACTION COORDINATE UP TO THIS POINT = 8.23387 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117295 -0.672227 -1.190570 2 1 0 0.625105 -1.449206 -1.733992 3 6 0 1.117292 0.672190 -1.190594 4 1 0 0.625097 1.449147 -1.734043 5 6 0 2.567551 0.000014 0.450266 6 8 0 1.973087 1.166148 -0.190402 7 8 0 1.973094 -1.166145 -0.190361 8 1 0 3.645187 0.000014 0.240118 9 1 0 2.280365 0.000032 1.509016 10 6 0 -1.657778 1.420473 0.301882 11 1 0 -1.657350 2.509353 0.322584 12 6 0 -2.235501 0.730856 -0.693270 13 1 0 -2.733590 1.222920 -1.525291 14 6 0 -2.235479 -0.730898 -0.693251 15 1 0 -2.733545 -1.222998 -1.525264 16 6 0 -1.657745 -1.420471 0.301925 17 1 0 -1.657284 -2.509350 0.322655 18 6 0 -0.959201 -0.771318 1.458720 19 1 0 0.092882 -1.136325 1.469365 20 1 0 -1.416103 -1.138445 2.401052 21 6 0 -0.959198 0.771371 1.458685 22 1 0 0.092887 1.136376 1.469274 23 1 0 -1.416064 1.138543 2.401016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068295 0.000000 3 C 1.344417 2.244516 0.000000 4 H 2.244516 2.898353 1.068295 0.000000 5 C 2.290741 3.262563 2.290741 3.262563 0.000000 6 O 2.261048 3.322620 1.405974 2.068815 1.457295 7 O 1.405974 2.068814 2.261048 3.322620 1.457295 8 H 2.981445 3.888218 2.981445 3.888219 1.097935 9 H 3.015365 3.918836 3.015365 3.918836 1.097008 10 C 3.782571 4.194210 3.238584 3.058976 4.460171 11 H 4.484500 5.010917 3.655613 3.250125 4.915574 12 C 3.668405 3.744174 3.389984 3.127646 4.991103 13 H 4.304990 4.297050 3.904435 3.372763 5.787955 14 C 3.389965 3.127626 3.668389 3.744160 4.991088 15 H 3.904400 3.372723 4.304960 4.297025 5.787927 16 C 3.238558 3.058952 3.782549 4.194191 4.460147 17 H 3.655566 3.250077 4.484461 5.010885 4.915530 18 C 3.367551 3.628080 3.662568 4.199310 3.748322 19 H 2.887917 3.262307 3.375726 4.150872 2.907545 20 H 4.419866 4.621871 4.753568 5.287830 4.579428 21 C 3.662561 4.199305 3.367540 3.628068 3.748314 22 H 3.375682 4.150831 2.887866 3.262256 2.907518 23 H 4.753555 5.287826 4.419846 4.621853 4.579396 6 7 8 9 10 6 O 0.000000 7 O 2.332293 0.000000 8 H 2.083539 2.083539 0.000000 9 H 2.083810 2.083810 1.863556 0.000000 10 C 3.672902 4.485100 5.490261 4.357040 0.000000 11 H 3.904795 5.191581 5.866897 4.817666 1.089076 12 C 4.260818 4.643684 5.998986 5.077126 1.341515 13 H 4.892643 5.444496 6.730599 5.986837 2.129545 14 C 4.643669 4.260800 5.998970 5.077114 2.439759 15 H 5.444470 4.892611 6.730568 5.986815 3.388758 16 C 4.485078 3.672876 5.490236 4.357019 2.840945 17 H 5.191542 3.904744 5.866849 4.817628 3.929879 18 C 3.882228 3.387286 4.824970 3.330511 2.574924 19 H 3.404612 2.508142 3.926982 2.465353 3.311350 20 H 4.849061 4.266479 5.619821 3.969350 3.318582 21 C 3.387275 3.882223 4.824962 3.330506 1.499179 22 H 2.508100 3.404580 3.926956 2.465343 2.123285 23 H 4.266445 4.849042 5.619786 3.969315 2.131730 11 12 13 14 15 11 H 0.000000 12 C 2.128207 0.000000 13 H 2.495565 1.087418 0.000000 14 C 3.444616 1.461754 2.181240 0.000000 15 H 4.301532 2.181240 2.445918 1.087418 0.000000 16 C 3.929878 2.439759 3.388757 1.341515 2.129545 17 H 5.018703 3.444616 4.301532 2.128207 2.495565 18 C 3.541330 2.918310 4.003719 2.502299 3.500925 19 H 4.203496 3.685745 4.745834 3.203520 4.118738 20 H 4.205313 3.706822 4.767388 3.226791 4.142313 21 C 2.190598 2.502298 3.500924 2.918310 4.003719 22 H 2.502657 3.203502 4.118723 3.685717 4.745800 23 H 2.501444 3.226808 4.142328 3.706850 4.767422 16 17 18 19 20 16 C 0.000000 17 H 1.089076 0.000000 18 C 1.499179 2.190598 0.000000 19 H 2.123287 2.502643 1.113652 0.000000 20 H 2.131728 2.501457 1.109744 1.773438 0.000000 21 C 2.574924 3.541331 1.542690 2.178598 2.178123 22 H 3.311326 4.203469 2.178599 2.272700 2.884453 23 H 3.318606 4.205342 2.178122 2.884426 2.276988 21 22 23 21 C 0.000000 22 H 1.113653 0.000000 23 H 1.109743 1.773437 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846617 0.8186312 0.7844768 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.3139222454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000361 0.000000 -0.000013 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578625350810E-01 A.U. after 10 cycles NFock= 9 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=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.73D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.30D-08 Max=6.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.45D-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 0.000319662 -0.000001063 0.000064508 2 1 0.000023178 0.000000518 0.000009997 3 6 0.000319655 0.000001060 0.000064515 4 1 0.000023177 -0.000000518 0.000009998 5 6 0.000460671 -0.000000003 -0.000065209 6 8 0.000580140 -0.000000953 -0.000059537 7 8 0.000580163 0.000000945 -0.000059556 8 1 0.000037803 0.000000000 -0.000008576 9 1 0.000041148 -0.000000001 -0.000004234 10 6 -0.000373990 -0.000006107 0.000016096 11 1 -0.000031633 -0.000000704 0.000002014 12 6 -0.000524338 0.000004465 0.000113374 13 1 -0.000052926 -0.000001158 0.000019470 14 6 -0.000524316 -0.000004462 0.000113361 15 1 -0.000052922 0.000001157 0.000019465 16 6 -0.000373971 0.000006110 0.000016083 17 1 -0.000031629 0.000000703 0.000002012 18 6 -0.000188131 -0.000003281 -0.000098170 19 1 -0.000021019 0.000001288 -0.000021775 20 1 -0.000000807 0.000000987 -0.000006927 21 6 -0.000188101 0.000003291 -0.000098194 22 1 -0.000021020 -0.000001293 -0.000021784 23 1 -0.000000795 -0.000000984 -0.000006932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580163 RMS 0.000173212 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 = 0.000000027 at pt 16 Maximum DWI gradient std dev = 0.005224817 at pt 17 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 = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 8.50385 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126074 -0.672227 -1.188359 2 1 0 0.632065 -1.449190 -1.730191 3 6 0 1.126070 0.672190 -1.188383 4 1 0 0.632057 1.449131 -1.730242 5 6 0 2.581032 0.000014 0.448362 6 8 0 1.985557 1.166151 -0.191405 7 8 0 1.985564 -1.166148 -0.191365 8 1 0 3.658331 0.000014 0.236575 9 1 0 2.295307 0.000032 1.507520 10 6 0 -1.668386 1.420484 0.302175 11 1 0 -1.668100 2.509359 0.322984 12 6 0 -2.250878 0.730858 -0.690170 13 1 0 -2.752996 1.222913 -1.519791 14 6 0 -2.250855 -0.730899 -0.690151 15 1 0 -2.752950 -1.222991 -1.519765 16 6 0 -1.668352 -1.420482 0.302217 17 1 0 -1.668033 -2.509356 0.323054 18 6 0 -0.964156 -0.771321 1.455566 19 1 0 0.088070 -1.136069 1.461218 20 1 0 -1.416456 -1.138448 2.400127 21 6 0 -0.964152 0.771374 1.455529 22 1 0 0.088076 1.136119 1.461123 23 1 0 -1.416413 1.138548 2.400091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068316 0.000000 3 C 1.344417 2.244516 0.000000 4 H 2.244516 2.898321 1.068316 0.000000 5 C 2.290779 3.262631 2.290779 3.262631 0.000000 6 O 2.261031 3.322621 1.405944 2.068830 1.457315 7 O 1.405944 2.068830 2.261031 3.322621 1.457315 8 H 2.982393 3.889298 2.982393 3.889298 1.097919 9 H 3.014432 3.917830 3.014432 3.917830 1.097020 10 C 3.796069 4.202096 3.254334 3.069784 4.482930 11 H 4.496004 5.017608 3.669715 3.260451 4.936360 12 C 3.690616 3.761065 3.414006 3.147853 5.017743 13 H 4.329965 4.317759 3.931957 3.399125 5.815580 14 C 3.413987 3.147833 3.690599 3.761051 5.017727 15 H 3.931920 3.399084 4.329933 4.317731 5.815551 16 C 3.254308 3.069760 3.796045 4.202076 4.482904 17 H 3.669666 3.260402 4.495964 5.017575 4.936314 18 C 3.371827 3.627186 3.666501 4.198532 3.765339 19 H 2.883203 3.252548 3.371592 4.143018 2.920861 20 H 4.422562 4.620880 4.756075 5.286957 4.591884 21 C 3.666493 4.198527 3.371815 3.627172 3.765331 22 H 3.371544 4.142974 2.883148 3.252492 2.920830 23 H 4.756061 5.286954 4.422539 4.620859 4.591848 6 7 8 9 10 6 O 0.000000 7 O 2.332299 0.000000 8 H 2.083558 2.083558 0.000000 9 H 2.083776 2.083776 1.863634 0.000000 10 C 3.695890 4.503953 5.513252 4.379658 0.000000 11 H 3.926578 5.207990 5.888560 4.838227 1.089073 12 C 4.287847 4.668499 6.025922 5.102132 1.341503 13 H 4.921557 5.470492 6.759099 6.012106 2.129548 14 C 4.668483 4.287829 6.025905 5.102118 2.439760 15 H 5.470465 4.921523 6.759067 6.012083 3.388761 16 C 4.503930 3.695864 5.513226 4.379636 2.840966 17 H 5.207950 3.926526 5.888511 4.838187 3.929895 18 C 3.894499 3.401341 4.842342 3.349894 2.574928 19 H 3.410549 2.516430 3.941725 2.482895 3.311266 20 H 4.858077 4.276720 5.632984 3.983726 3.318585 21 C 3.401327 3.894493 4.842333 3.349888 1.499171 22 H 2.516384 3.410515 3.941696 2.482885 2.123484 23 H 4.276683 4.858056 5.632946 3.983688 2.131720 11 12 13 14 15 11 H 0.000000 12 C 2.128186 0.000000 13 H 2.495548 1.087434 0.000000 14 C 3.444607 1.461757 2.181245 0.000000 15 H 4.301518 2.181245 2.445904 1.087434 0.000000 16 C 3.929895 2.439760 3.388761 1.341503 2.129548 17 H 5.018714 3.444607 4.301518 2.128186 2.495549 18 C 3.541346 2.918283 4.003706 2.502265 3.500912 19 H 4.203434 3.685724 4.745827 3.203611 4.118885 20 H 4.205275 3.706818 4.767402 3.226785 4.142333 21 C 2.190614 2.502265 3.500912 2.918283 4.003706 22 H 2.503059 3.203592 4.118868 3.685694 4.745790 23 H 2.501368 3.226803 4.142348 3.706848 4.767438 16 17 18 19 20 16 C 0.000000 17 H 1.089073 0.000000 18 C 1.499171 2.190614 0.000000 19 H 2.123485 2.503044 1.113666 0.000000 20 H 2.131718 2.501382 1.109754 1.773458 0.000000 21 C 2.574929 3.541347 1.542695 2.178427 2.178133 22 H 3.311240 4.203404 2.178428 2.272188 2.884267 23 H 3.318611 4.205306 2.178132 2.884238 2.276996 21 22 23 21 C 0.000000 22 H 1.113667 0.000000 23 H 1.109754 1.773458 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7884199 0.8113905 0.7771139 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8767119657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000331 0.000000 -0.000049 Rot= 1.000000 0.000000 -0.000058 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) = -0.579684758411E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.19D-08 Max=6.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266108 -0.000001054 0.000086077 2 1 0.000018595 0.000000805 0.000012525 3 6 0.000266101 0.000001049 0.000086081 4 1 0.000018594 -0.000000806 0.000012525 5 6 0.000426160 -0.000000003 -0.000064439 6 8 0.000510677 -0.000001739 -0.000036756 7 8 0.000510695 0.000001732 -0.000036774 8 1 0.000033853 0.000000001 -0.000010861 9 1 0.000040872 -0.000000001 -0.000004052 10 6 -0.000329082 -0.000008719 -0.000000048 11 1 -0.000027523 -0.000000944 0.000000617 12 6 -0.000481756 0.000006218 0.000104622 13 1 -0.000048853 -0.000001504 0.000020026 14 6 -0.000481730 -0.000006215 0.000104606 15 1 -0.000048849 0.000001503 0.000020020 16 6 -0.000329057 0.000008723 -0.000000068 17 1 -0.000027518 0.000000944 0.000000614 18 6 -0.000143486 -0.000004057 -0.000114649 19 1 -0.000018540 0.000001402 -0.000023091 20 1 0.000003362 0.000001267 -0.000009596 21 6 -0.000143454 0.000004070 -0.000114675 22 1 -0.000018543 -0.000001407 -0.000023101 23 1 0.000003375 -0.000001265 -0.000009603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510695 RMS 0.000154633 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 = 0.000000024 at pt 16 Maximum DWI gradient std dev = 0.007376931 at pt 26 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 = 0.27000 NET REACTION COORDINATE UP TO THIS POINT = 8.77385 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134175 -0.672227 -1.185335 2 1 0 0.638071 -1.449173 -1.725317 3 6 0 1.134171 0.672190 -1.185359 4 1 0 0.638062 1.449114 -1.725368 5 6 0 2.594876 0.000014 0.446318 6 8 0 1.997798 1.166151 -0.192000 7 8 0 1.997805 -1.166149 -0.191960 8 1 0 3.671641 0.000014 0.231902 9 1 0 2.311587 0.000032 1.506141 10 6 0 -1.678747 1.420493 0.302075 11 1 0 -1.678524 2.509363 0.322953 12 6 0 -2.266629 0.730859 -0.687068 13 1 0 -2.773247 1.222907 -1.513974 14 6 0 -2.266605 -0.730901 -0.687050 15 1 0 -2.773198 -1.222985 -1.513950 16 6 0 -1.678712 -1.420490 0.302117 17 1 0 -1.678454 -2.509361 0.323022 18 6 0 -0.968295 -0.771323 1.451631 19 1 0 0.084043 -1.135844 1.451828 20 1 0 -1.415536 -1.138440 2.398616 21 6 0 -0.968290 0.771376 1.451594 22 1 0 0.084051 1.135892 1.451728 23 1 0 -1.415488 1.138542 2.398580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068338 0.000000 3 C 1.344417 2.244516 0.000000 4 H 2.244516 2.898287 1.068338 0.000000 5 C 2.290818 3.262703 2.290818 3.262703 0.000000 6 O 2.261016 3.322626 1.405920 2.068856 1.457336 7 O 1.405919 2.068856 2.261016 3.322626 1.457336 8 H 2.983152 3.890167 2.983153 3.890167 1.097906 9 H 3.013681 3.917036 3.013681 3.917037 1.097031 10 C 3.808464 4.208675 3.268780 3.078790 4.505820 11 H 4.506520 5.023149 3.682589 3.268993 4.957217 12 C 3.712464 3.777272 3.437612 3.167204 5.045089 13 H 4.355168 4.338406 3.959697 3.425331 5.844225 14 C 3.437592 3.167184 3.712446 3.777255 5.045073 15 H 3.959658 3.425287 4.355135 4.338376 5.844194 16 C 3.268753 3.078765 3.808439 4.208653 4.505794 17 H 3.682538 3.268941 4.506477 5.023113 4.957168 18 C 3.373988 3.623933 3.668489 4.195718 3.781773 19 H 2.876168 3.240273 3.365488 4.133221 2.933514 20 H 4.423018 4.617433 4.756497 5.283933 4.603363 21 C 3.668480 4.195712 3.373974 3.623918 3.781763 22 H 3.365436 4.133173 2.876108 3.240212 2.933481 23 H 4.756481 5.283928 4.422993 4.617410 4.603324 6 7 8 9 10 6 O 0.000000 7 O 2.332300 0.000000 8 H 2.083583 2.083583 0.000000 9 H 2.083742 2.083742 1.863715 0.000000 10 C 3.718304 4.522369 5.536184 4.403436 0.000000 11 H 3.947751 5.223975 5.910109 4.859801 1.089071 12 C 4.315079 4.693524 6.053238 5.128775 1.341493 13 H 4.951132 5.497113 6.788235 6.039210 2.129556 14 C 4.693508 4.315061 6.053220 5.128761 2.439762 15 H 5.497084 4.951097 6.788201 6.039185 3.388767 16 C 4.522344 3.718277 5.536157 4.403413 2.840983 17 H 5.223932 3.947697 5.910058 4.859758 3.929909 18 C 3.905514 3.413947 4.859188 3.369805 2.574932 19 H 3.415232 2.522983 3.955913 2.501023 3.311226 20 H 4.865520 4.285178 5.645361 3.998009 3.318569 21 C 3.413932 3.905508 4.859178 3.369799 1.499164 22 H 2.522932 3.415195 3.955881 2.501011 2.123713 23 H 4.285136 4.865498 5.645319 3.997967 2.131698 11 12 13 14 15 11 H 0.000000 12 C 2.128165 0.000000 13 H 2.495534 1.087450 0.000000 14 C 3.444598 1.461760 2.181250 0.000000 15 H 4.301505 2.181250 2.445891 1.087450 0.000000 16 C 3.929909 2.439762 3.388767 1.341493 2.129556 17 H 5.018724 3.444598 4.301505 2.128165 2.495535 18 C 3.541362 2.918262 4.003701 2.502239 3.500906 19 H 4.203396 3.685799 4.745924 3.203798 4.119133 20 H 4.205236 3.706762 4.767358 3.226724 4.142290 21 C 2.190630 2.502239 3.500906 2.918262 4.003701 22 H 2.503443 3.203778 4.119116 3.685766 4.745884 23 H 2.501314 3.226743 4.142307 3.706795 4.767397 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 1.499164 2.190630 0.000000 19 H 2.123715 2.503427 1.113684 0.000000 20 H 2.131695 2.501328 1.109766 1.773458 0.000000 21 C 2.574932 3.541362 1.542699 2.178278 2.178137 22 H 3.311198 4.203364 2.178280 2.271736 2.884085 23 H 3.318598 4.205269 2.178136 2.884054 2.276981 21 22 23 21 C 0.000000 22 H 1.113685 0.000000 23 H 1.109765 1.773458 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7928587 0.8044698 0.7699425 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4661326797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000301 0.000000 -0.000082 Rot= 1.000000 0.000000 -0.000070 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) = -0.580637825257E-01 A.U. after 10 cycles NFock= 9 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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.13D-08 Max=6.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-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 0.000223086 -0.000001030 0.000100288 2 1 0.000015132 0.000001095 0.000014246 3 6 0.000223081 0.000001024 0.000100291 4 1 0.000015131 -0.000001095 0.000014247 5 6 0.000391937 -0.000000003 -0.000062310 6 8 0.000450491 -0.000002634 -0.000019715 7 8 0.000450507 0.000002624 -0.000019729 8 1 0.000029620 0.000000000 -0.000012063 9 1 0.000039854 0.000000000 -0.000004484 10 6 -0.000290657 -0.000011377 -0.000012260 11 1 -0.000024035 -0.000001196 -0.000000411 12 6 -0.000441658 0.000008022 0.000097928 13 1 -0.000044722 -0.000001865 0.000020662 14 6 -0.000441627 -0.000008018 0.000097909 15 1 -0.000044719 0.000001863 0.000020655 16 6 -0.000290628 0.000011383 -0.000012286 17 1 -0.000024029 0.000001196 -0.000000416 18 6 -0.000108108 -0.000004846 -0.000125623 19 1 -0.000016900 0.000001525 -0.000023704 20 1 0.000006605 0.000001546 -0.000011927 21 6 -0.000108077 0.000004861 -0.000125649 22 1 -0.000016905 -0.000001530 -0.000023715 23 1 0.000006620 -0.000001544 -0.000011936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450507 RMS 0.000138800 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 = 0.000000017 at pt 77 Maximum DWI gradient std dev = 0.010007598 at pt 34 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 = 0.27002 NET REACTION COORDINATE UP TO THIS POINT = 9.04387 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141672 -0.672227 -1.181621 2 1 0 0.643251 -1.449155 -1.719538 3 6 0 1.141668 0.672189 -1.181645 4 1 0 0.643242 1.449095 -1.719589 5 6 0 2.608947 0.000014 0.444179 6 8 0 2.009786 1.166150 -0.192236 7 8 0 2.009793 -1.166147 -0.192195 8 1 0 3.685011 0.000014 0.226323 9 1 0 2.328895 0.000031 1.504872 10 6 0 -1.688850 1.420500 0.301632 11 1 0 -1.688616 2.509368 0.322542 12 6 0 -2.282660 0.730861 -0.683950 13 1 0 -2.794187 1.222902 -1.507853 14 6 0 -2.282635 -0.730902 -0.683933 15 1 0 -2.794135 -1.222979 -1.507831 16 6 0 -1.688814 -1.420498 0.301673 17 1 0 -1.688544 -2.509365 0.322609 18 6 0 -0.971686 -0.771325 1.447002 19 1 0 0.080727 -1.135649 1.441341 20 1 0 -1.413467 -1.138421 2.396570 21 6 0 -0.971680 0.771379 1.446963 22 1 0 0.080736 1.135695 1.441237 23 1 0 -1.413414 1.138525 2.396533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068361 0.000000 3 C 1.344416 2.244516 0.000000 4 H 2.244516 2.898250 1.068361 0.000000 5 C 2.290858 3.262779 2.290858 3.262779 0.000000 6 O 2.261003 3.322633 1.405900 2.068891 1.457357 7 O 1.405900 2.068891 2.261003 3.322633 1.457357 8 H 2.983754 3.890858 2.983754 3.890858 1.097896 9 H 3.013084 3.916422 3.013084 3.916422 1.097041 10 C 3.819870 4.214113 3.282059 3.086228 4.528704 11 H 4.516147 5.027683 3.694362 3.275979 4.978022 12 C 3.733950 3.792870 3.460804 3.185798 5.072931 13 H 4.380516 4.358976 3.987562 3.451363 5.873648 14 C 3.460783 3.185777 3.733930 3.792852 5.072914 15 H 3.987520 3.451318 4.380480 4.358943 5.873615 16 C 3.282030 3.086202 3.819843 4.214089 4.528677 17 H 3.694307 3.275924 4.516101 5.027644 4.977971 18 C 3.374279 3.618626 3.668757 4.191128 3.797572 19 H 2.867106 3.225815 3.357667 4.121748 2.945499 20 H 4.421484 4.611832 4.755065 5.279020 4.613858 21 C 3.668748 4.191122 3.374264 3.618608 3.797561 22 H 3.357611 4.121695 2.867040 3.225748 2.945462 23 H 4.755047 5.279015 4.421456 4.611806 4.613814 6 7 8 9 10 6 O 0.000000 7 O 2.332297 0.000000 8 H 2.083613 2.083613 0.000000 9 H 2.083708 2.083708 1.863797 0.000000 10 C 3.740121 4.540328 5.558942 4.428069 0.000000 11 H 3.968300 5.239523 5.931441 4.882118 1.089069 12 C 4.342390 4.718646 6.080776 5.156694 1.341486 13 H 4.981187 5.524195 6.817832 6.067775 2.129566 14 C 4.718628 4.342371 6.080757 5.156679 2.439765 15 H 5.524163 4.981150 6.817796 6.067748 3.388775 16 C 4.540301 3.740093 5.558914 4.428044 2.840998 17 H 5.239476 3.968243 5.931387 4.882072 3.929921 18 C 3.915365 3.425211 4.875434 3.390011 2.574935 19 H 3.418789 2.527978 3.969492 2.519537 3.311229 20 H 4.871511 4.291991 5.656898 4.012041 3.318535 21 C 3.425194 3.915359 4.875422 3.390004 1.499158 22 H 2.527923 3.418749 3.969457 2.519524 2.123969 23 H 4.291944 4.871486 5.656851 4.011995 2.131663 11 12 13 14 15 11 H 0.000000 12 C 2.128145 0.000000 13 H 2.495522 1.087465 0.000000 14 C 3.444590 1.461763 2.181256 0.000000 15 H 4.301494 2.181256 2.445881 1.087465 0.000000 16 C 3.929921 2.439764 3.388775 1.341486 2.129566 17 H 5.018733 3.444590 4.301494 2.128145 2.495522 18 C 3.541376 2.918248 4.003700 2.502220 3.500906 19 H 4.203384 3.685962 4.746118 3.204074 4.119474 20 H 4.205194 3.706658 4.767258 3.226611 4.142190 21 C 2.190645 2.502219 3.500906 2.918248 4.003700 22 H 2.503809 3.204052 4.119456 3.685926 4.746075 23 H 2.501277 3.226632 4.142208 3.706693 4.767300 16 17 18 19 20 16 C 0.000000 17 H 1.089069 0.000000 18 C 1.499158 2.190645 0.000000 19 H 2.123972 2.503792 1.113704 0.000000 20 H 2.131660 2.501293 1.109779 1.773439 0.000000 21 C 2.574935 3.541376 1.542703 2.178152 2.178133 22 H 3.311198 4.203349 2.178153 2.271344 2.883905 23 H 3.318566 4.205230 2.178132 2.883871 2.276945 21 22 23 21 C 0.000000 22 H 1.113705 0.000000 23 H 1.109779 1.773438 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7979028 0.7978576 0.7629729 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.0808058501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000274 0.000000 -0.000110 Rot= 1.000000 0.000000 -0.000080 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) = -0.581499169961E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.07D-08 Max=6.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-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 0.000189091 -0.000000998 0.000107919 2 1 0.000012602 0.000001355 0.000015203 3 6 0.000189089 0.000000992 0.000107918 4 1 0.000012601 -0.000001356 0.000015204 5 6 0.000358237 -0.000000002 -0.000059123 6 8 0.000398213 -0.000003508 -0.000007466 7 8 0.000398227 0.000003495 -0.000007477 8 1 0.000025373 0.000000000 -0.000012415 9 1 0.000038214 0.000000000 -0.000005234 10 6 -0.000257694 -0.000013941 -0.000021060 11 1 -0.000021060 -0.000001441 -0.000001136 12 6 -0.000403681 0.000009778 0.000092781 13 1 -0.000040570 -0.000002215 0.000021269 14 6 -0.000403648 -0.000009772 0.000092761 15 1 -0.000040566 0.000002213 0.000021261 16 6 -0.000257661 0.000013946 -0.000021094 17 1 -0.000021054 0.000001441 -0.000001142 18 6 -0.000080929 -0.000005588 -0.000131550 19 1 -0.000015902 0.000001635 -0.000023649 20 1 0.000008955 0.000001804 -0.000013860 21 6 -0.000080897 0.000005606 -0.000131578 22 1 -0.000015911 -0.000001642 -0.000023660 23 1 0.000008971 -0.000001803 -0.000013871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403681 RMS 0.000125075 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 = 0.000000019 at pt 16 Maximum DWI gradient std dev = 0.013022099 at pt 34 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 = 0.27005 NET REACTION COORDINATE UP TO THIS POINT = 9.31392 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148676 -0.672227 -1.177362 2 1 0 0.647782 -1.449135 -1.713054 3 6 0 1.148672 0.672189 -1.177385 4 1 0 0.647772 1.449075 -1.713105 5 6 0 2.623130 0.000014 0.441988 6 8 0 2.021520 1.166147 -0.192169 7 8 0 2.021529 -1.166145 -0.192129 8 1 0 3.698356 0.000014 0.220072 9 1 0 2.346931 0.000031 1.503700 10 6 0 -1.698707 1.420506 0.300906 11 1 0 -1.698395 2.509372 0.321812 12 6 0 -2.298895 0.730863 -0.680796 13 1 0 -2.815666 1.222898 -1.501443 14 6 0 -2.298869 -0.730904 -0.680779 15 1 0 -2.815611 -1.222975 -1.501422 16 6 0 -1.698669 -1.420503 0.300945 17 1 0 -1.698319 -2.509369 0.321876 18 6 0 -0.974434 -0.771326 1.441783 19 1 0 0.078008 -1.135483 1.429943 20 1 0 -1.410423 -1.138391 2.394053 21 6 0 -0.974426 0.771381 1.441743 22 1 0 0.078019 1.135528 1.429832 23 1 0 -1.410364 1.138497 2.394017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068386 0.000000 3 C 1.344415 2.244515 0.000000 4 H 2.244515 2.898210 1.068386 0.000000 5 C 2.290898 3.262858 2.290898 3.262858 0.000000 6 O 2.260990 3.322642 1.405884 2.068932 1.457379 7 O 1.405884 2.068931 2.260991 3.322642 1.457379 8 H 2.984224 3.891402 2.984224 3.891402 1.097888 9 H 3.012613 3.915955 3.012614 3.915955 1.097050 10 C 3.830456 4.218636 3.294372 3.092413 4.551481 11 H 4.525031 5.031402 3.705216 3.281709 4.998689 12 C 3.755128 3.807999 3.483642 3.203801 5.101089 13 H 4.405965 4.379499 4.015503 3.477263 5.903631 14 C 3.483619 3.203778 3.755106 3.807978 5.101070 15 H 4.015459 3.477215 4.405926 4.379462 5.903596 16 C 3.294341 3.092385 3.830427 4.218610 4.551451 17 H 3.705157 3.281650 4.524980 5.031359 4.998634 18 C 3.373030 3.611648 3.667609 4.185099 3.812744 19 H 2.856392 3.209587 3.348456 4.108932 2.956865 20 H 4.418292 4.604466 4.752088 5.272561 4.623426 21 C 3.667598 4.185092 3.373013 3.611629 3.812732 22 H 3.348394 4.108875 2.856320 3.209515 2.956826 23 H 4.752068 5.272555 4.418260 4.604436 4.623379 6 7 8 9 10 6 O 0.000000 7 O 2.332291 0.000000 8 H 2.083647 2.083647 0.000000 9 H 2.083672 2.083672 1.863880 0.000000 10 C 3.761372 4.557851 5.581453 4.453275 0.000000 11 H 3.988258 5.254654 5.952491 4.904928 1.089067 12 C 4.369693 4.743785 6.108413 5.185541 1.341481 13 H 5.011565 5.551601 6.847739 6.097434 2.129578 14 C 4.743765 4.369673 6.108394 5.185526 2.439767 15 H 5.551566 5.011526 6.847700 6.097405 3.388784 16 C 4.557821 3.761342 5.581423 4.453249 2.841010 17 H 5.254604 3.988197 5.952433 4.904880 3.929931 18 C 3.924200 3.435308 4.891064 3.410322 2.574937 19 H 3.421401 2.531666 3.982469 2.538276 3.311272 20 H 4.876236 4.297372 5.667608 4.025723 3.318483 21 C 3.435288 3.924193 4.891051 3.410313 1.499152 22 H 2.531606 3.421358 3.982431 2.538262 2.124251 23 H 4.297319 4.876209 5.667557 4.025672 2.131616 11 12 13 14 15 11 H 0.000000 12 C 2.128125 0.000000 13 H 2.495509 1.087480 0.000000 14 C 3.444582 1.461767 2.181263 0.000000 15 H 4.301485 2.181263 2.445873 1.087480 0.000000 16 C 3.929931 2.439767 3.388783 1.341481 2.129578 17 H 5.018741 3.444582 4.301485 2.128125 2.495509 18 C 3.541389 2.918237 4.003703 2.502205 3.500910 19 H 4.203395 3.686208 4.746401 3.204430 4.119901 20 H 4.205150 3.706506 4.767103 3.226449 4.142033 21 C 2.190660 2.502205 3.500910 2.918237 4.003703 22 H 2.504157 3.204407 4.119881 3.686169 4.746355 23 H 2.501258 3.226472 4.142052 3.706544 4.767150 16 17 18 19 20 16 C 0.000000 17 H 1.089067 0.000000 18 C 1.499152 2.190660 0.000000 19 H 2.124254 2.504139 1.113725 0.000000 20 H 2.131613 2.501276 1.109794 1.773399 0.000000 21 C 2.574938 3.541389 1.542707 2.178046 2.178122 22 H 3.311239 4.203357 2.178048 2.271011 2.883728 23 H 3.318516 4.205188 2.178121 2.883691 2.276888 21 22 23 21 C 0.000000 22 H 1.113726 0.000000 23 H 1.109793 1.773399 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034610 0.7915238 0.7561988 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7178613531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000251 0.000000 -0.000134 Rot= 1.000000 0.000000 -0.000088 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) = -0.582279374784E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.02D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162640 -0.000000956 0.000109760 2 1 0.000010818 0.000001556 0.000015445 3 6 0.000162633 0.000000947 0.000109764 4 1 0.000010818 -0.000001557 0.000015445 5 6 0.000325235 -0.000000003 -0.000055098 6 8 0.000352576 -0.000004237 0.000000827 7 8 0.000352586 0.000004225 0.000000825 8 1 0.000021351 0.000000000 -0.000012115 9 1 0.000036043 0.000000000 -0.000006031 10 6 -0.000229285 -0.000016275 -0.000026908 11 1 -0.000018510 -0.000001666 -0.000001610 12 6 -0.000367453 0.000011395 0.000088675 13 1 -0.000036421 -0.000002535 0.000021745 14 6 -0.000367414 -0.000011388 0.000088652 15 1 -0.000036418 0.000002532 0.000021735 16 6 -0.000229248 0.000016281 -0.000026948 17 1 -0.000018502 0.000001666 -0.000001618 18 6 -0.000060852 -0.000006228 -0.000132912 19 1 -0.000015360 0.000001716 -0.000022989 20 1 0.000010470 0.000002027 -0.000015346 21 6 -0.000060822 0.000006250 -0.000132938 22 1 -0.000015372 -0.000001723 -0.000023001 23 1 0.000010487 -0.000002026 -0.000015360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367453 RMS 0.000112906 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 = 0.000000017 at pt 18 Maximum DWI gradient std dev = 0.016292586 at pt 34 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 = 0.27007 NET REACTION COORDINATE UP TO THIS POINT = 9.58399 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155326 -0.672226 -1.172715 2 1 0 0.651871 -1.449115 -1.706083 3 6 0 1.155321 0.672188 -1.172739 4 1 0 0.651862 1.449054 -1.706134 5 6 0 2.637330 0.000014 0.439783 6 8 0 2.033026 1.166143 -0.191865 7 8 0 2.033035 -1.166141 -0.191825 8 1 0 3.711613 0.000014 0.213378 9 1 0 2.365418 0.000031 1.502609 10 6 0 -1.708351 1.420511 0.299960 11 1 0 -1.707897 2.509376 0.320827 12 6 0 -2.315276 0.730865 -0.677582 13 1 0 -2.837554 1.222895 -1.494757 14 6 0 -2.315248 -0.730906 -0.677566 15 1 0 -2.837495 -1.222973 -1.494739 16 6 0 -1.708311 -1.420508 0.299999 17 1 0 -1.707816 -2.509372 0.320889 18 6 0 -0.976668 -0.771328 1.436090 19 1 0 0.075751 -1.135345 1.417832 20 1 0 -1.406609 -1.138349 2.391143 21 6 0 -0.976659 0.771383 1.436049 22 1 0 0.075764 1.135389 1.417715 23 1 0 -1.406543 1.138458 2.391106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068411 0.000000 3 C 1.344414 2.244513 0.000000 4 H 2.244514 2.898168 1.068411 0.000000 5 C 2.290938 3.262937 2.290938 3.262938 0.000000 6 O 2.260979 3.322652 1.405871 2.068977 1.457402 7 O 1.405870 2.068976 2.260979 3.322652 1.457402 8 H 2.984588 3.891827 2.984588 3.891827 1.097881 9 H 3.012243 3.915605 3.012244 3.915606 1.097057 10 C 3.840439 4.222513 3.305972 3.097714 4.574091 11 H 4.533355 5.034533 3.715376 3.286535 5.019168 12 C 3.776096 3.822838 3.506233 3.221432 5.129421 13 H 4.431510 4.400044 4.043516 3.503120 5.933990 14 C 3.506209 3.221408 3.776072 3.822815 5.129400 15 H 4.043468 3.503068 4.431467 4.400003 5.933952 16 C 3.305938 3.097684 3.840407 4.222484 4.574060 17 H 3.715311 3.286470 4.533299 5.034485 5.019108 18 C 3.370621 3.603441 3.665393 4.178011 3.827346 19 H 2.844450 3.192054 3.338219 4.095142 2.967711 20 H 4.413826 4.595778 4.747924 5.264943 4.632183 21 C 3.665381 4.178004 3.370602 3.603420 3.827333 22 H 3.338152 4.095079 2.844372 3.191975 2.967667 23 H 4.747902 5.264937 4.413791 4.595745 4.632130 6 7 8 9 10 6 O 0.000000 7 O 2.332284 0.000000 8 H 2.083682 2.083682 0.000000 9 H 2.083637 2.083637 1.863963 0.000000 10 C 3.782129 4.574997 5.603688 4.478808 0.000000 11 H 4.007697 5.269422 5.973235 4.928013 1.089065 12 C 4.396945 4.768899 6.136069 5.215002 1.341476 13 H 5.042152 5.579226 6.877845 6.127847 2.129591 14 C 4.768877 4.396924 6.136048 5.214985 2.439770 15 H 5.579187 5.042110 6.877803 6.127816 3.388793 16 C 4.574964 3.782098 5.603656 4.478780 2.841020 17 H 5.269367 4.007631 5.973172 4.927961 3.929939 18 C 3.932212 3.444459 4.906116 3.430591 2.574939 19 H 3.423288 2.534345 3.994902 2.557115 3.311353 20 H 4.879928 4.301586 5.677563 4.039008 3.318412 21 C 3.444437 3.932204 4.906102 3.430582 1.499146 22 H 2.534279 3.423240 3.994860 2.557100 2.124556 23 H 4.301528 4.879898 5.677506 4.038952 2.131557 11 12 13 14 15 11 H 0.000000 12 C 2.128105 0.000000 13 H 2.495496 1.087494 0.000000 14 C 3.444574 1.461771 2.181271 0.000000 15 H 4.301476 2.181271 2.445868 1.087494 0.000000 16 C 3.929939 2.439770 3.388793 1.341476 2.129591 17 H 5.018748 3.444574 4.301476 2.128105 2.495496 18 C 3.541402 2.918229 4.003709 2.502194 3.500917 19 H 4.203429 3.686531 4.746769 3.204863 4.120407 20 H 4.205102 3.706306 4.766895 3.226238 4.141820 21 C 2.190674 2.502194 3.500917 2.918229 4.003709 22 H 2.504486 3.204837 4.120384 3.686488 4.746718 23 H 2.501257 3.226263 4.141842 3.706349 4.766946 16 17 18 19 20 16 C 0.000000 17 H 1.089065 0.000000 18 C 1.499146 2.190673 0.000000 19 H 2.124558 2.504465 1.113745 0.000000 20 H 2.131554 2.501276 1.109810 1.773340 0.000000 21 C 2.574939 3.541402 1.542711 2.177960 2.178104 22 H 3.311317 4.203388 2.177962 2.270734 2.883552 23 H 3.318449 4.205144 2.178103 2.883512 2.276808 21 22 23 21 C 0.000000 22 H 1.113746 0.000000 23 H 1.109810 1.773339 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8094324 0.7854236 0.7496010 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.3732510224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000232 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582985779473E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=6.97D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-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 0.000142295 -0.000000919 0.000106658 2 1 0.000009606 0.000001678 0.000015040 3 6 0.000142290 0.000000904 0.000106656 4 1 0.000009605 -0.000001680 0.000015040 5 6 0.000293051 -0.000000003 -0.000050390 6 8 0.000312442 -0.000004749 0.000005916 7 8 0.000312451 0.000004738 0.000005915 8 1 0.000017728 -0.000000001 -0.000011330 9 1 0.000033426 0.000000000 -0.000006669 10 6 -0.000204625 -0.000018277 -0.000030215 11 1 -0.000016311 -0.000001859 -0.000001875 12 6 -0.000332625 0.000012802 0.000085142 13 1 -0.000032307 -0.000002807 0.000022011 14 6 -0.000332585 -0.000012794 0.000085119 15 1 -0.000032303 0.000002804 0.000021999 16 6 -0.000204582 0.000018286 -0.000030265 17 1 -0.000016303 0.000001859 -0.000001883 18 6 -0.000046766 -0.000006731 -0.000130235 19 1 -0.000015111 0.000001762 -0.000021811 20 1 0.000011236 0.000002203 -0.000016362 21 6 -0.000046739 0.000006757 -0.000130261 22 1 -0.000015126 -0.000001769 -0.000021823 23 1 0.000011254 -0.000002203 -0.000016378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332625 RMS 0.000101852 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 = 0.000000015 at pt 18 Maximum DWI gradient std dev = 0.019881328 at pt 192 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 = 0.27009 NET REACTION COORDINATE UP TO THIS POINT = 9.85408 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161776 -0.672227 -1.167844 2 1 0 0.655745 -1.449093 -1.698848 3 6 0 1.161772 0.672187 -1.167867 4 1 0 0.655735 1.449032 -1.698899 5 6 0 2.651478 0.000014 0.437601 6 8 0 2.044344 1.166139 -0.191387 7 8 0 2.044353 -1.166138 -0.191347 8 1 0 3.724746 0.000014 0.206462 9 1 0 2.384102 0.000031 1.501583 10 6 0 -1.717833 1.420516 0.298865 11 1 0 -1.717177 2.509380 0.319656 12 6 0 -2.331765 0.730868 -0.674284 13 1 0 -2.859740 1.222894 -1.487811 14 6 0 -2.331735 -0.730908 -0.674271 15 1 0 -2.859676 -1.222971 -1.487796 16 6 0 -1.717790 -1.420512 0.298902 17 1 0 -1.717090 -2.509376 0.319714 18 6 0 -0.978534 -0.771329 1.430045 19 1 0 0.073808 -1.135235 1.405209 20 1 0 -1.402241 -1.138297 2.387921 21 6 0 -0.978524 0.771384 1.430003 22 1 0 0.073822 1.135277 1.405085 23 1 0 -1.402168 1.138409 2.387885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068436 0.000000 3 C 1.344414 2.244512 0.000000 4 H 2.244512 2.898125 1.068436 0.000000 5 C 2.290976 3.263017 2.290976 3.263017 0.000000 6 O 2.260969 3.322662 1.405858 2.069024 1.457424 7 O 1.405857 2.069023 2.260969 3.322662 1.457424 8 H 2.984868 3.892157 2.984868 3.892157 1.097875 9 H 3.011951 3.915347 3.011951 3.915347 1.097063 10 C 3.850059 4.226036 3.317140 3.102531 4.596515 11 H 4.541327 5.037324 3.725097 3.290838 5.039442 12 C 3.796987 3.837600 3.528721 3.238943 5.157824 13 H 4.457180 4.420711 4.071633 3.529059 5.964576 14 C 3.528694 3.238918 3.796960 3.837574 5.157802 15 H 4.071580 3.529002 4.457131 4.420664 5.964534 16 C 3.317103 3.102497 3.850023 4.226004 4.596480 17 H 3.725026 3.290766 4.541265 5.037270 5.039377 18 C 3.367458 3.594469 3.662485 4.170267 3.841472 19 H 2.831722 3.173694 3.327336 4.080755 2.978160 20 H 4.408500 4.586239 4.742957 5.256580 4.640274 21 C 3.662473 4.170260 3.367438 3.594446 3.841457 22 H 3.327262 4.080687 2.831637 3.173608 2.978113 23 H 4.742933 5.256573 4.408460 4.586203 4.640215 6 7 8 9 10 6 O 0.000000 7 O 2.332276 0.000000 8 H 2.083719 2.083718 0.000000 9 H 2.083600 2.083600 1.864045 0.000000 10 C 3.802503 4.591854 5.625658 4.504461 0.000000 11 H 4.026724 5.283906 5.993685 4.951189 1.089063 12 C 4.424136 4.793982 6.163700 5.244800 1.341472 13 H 5.072866 5.606997 6.908071 6.158712 2.129605 14 C 4.793958 4.424114 6.163676 5.244781 2.439773 15 H 5.606954 5.072820 6.908025 6.158679 3.388803 16 C 4.591818 3.802468 5.625623 4.504431 2.841028 17 H 5.283845 4.026652 5.993617 4.951132 3.929947 18 C 3.939621 3.452916 4.920668 3.450715 2.574939 19 H 3.424682 2.536334 4.006886 2.575961 3.311470 20 H 4.882848 4.304928 5.686872 4.051886 3.318324 21 C 3.452892 3.939613 4.920652 3.450704 1.499140 22 H 2.536263 3.424630 4.006840 2.575944 2.124879 23 H 4.304864 4.882814 5.686809 4.051823 2.131486 11 12 13 14 15 11 H 0.000000 12 C 2.128084 0.000000 13 H 2.495482 1.087507 0.000000 14 C 3.444566 1.461775 2.181279 0.000000 15 H 4.301469 2.181279 2.445865 1.087507 0.000000 16 C 3.929947 2.439773 3.388803 1.341472 2.129605 17 H 5.018756 3.444566 4.301468 2.128084 2.495482 18 C 3.541413 2.918224 4.003716 2.502185 3.500924 19 H 4.203483 3.686925 4.747213 3.205363 4.120983 20 H 4.205050 3.706062 4.766636 3.225979 4.141554 21 C 2.190686 2.502185 3.500924 2.918224 4.003716 22 H 2.504794 3.205335 4.120959 3.686878 4.747157 23 H 2.501272 3.226007 4.141578 3.706108 4.766692 16 17 18 19 20 16 C 0.000000 17 H 1.089063 0.000000 18 C 1.499141 2.190686 0.000000 19 H 2.124882 2.504771 1.113763 0.000000 20 H 2.131482 2.501293 1.109828 1.773261 0.000000 21 C 2.574940 3.541413 1.542713 2.177892 2.178078 22 H 3.311430 4.203438 2.177894 2.270511 2.883377 23 H 3.318365 4.205097 2.178077 2.883333 2.276706 21 22 23 21 C 0.000000 22 H 1.113764 0.000000 23 H 1.109828 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): 1.8157111 0.7795027 0.7431508 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.0421621144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000218 0.000000 -0.000165 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583623361690E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.81D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=6.93D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126708 -0.000000863 0.000099496 2 1 0.000008800 0.000001709 0.000014082 3 6 0.000126703 0.000000846 0.000099493 4 1 0.000008799 -0.000001711 0.000014081 5 6 0.000261766 -0.000000002 -0.000045145 6 8 0.000276818 -0.000004998 0.000008488 7 8 0.000276827 0.000004983 0.000008494 8 1 0.000014606 0.000000000 -0.000010198 9 1 0.000030451 0.000000000 -0.000007005 10 6 -0.000182983 -0.000019882 -0.000031390 11 1 -0.000014401 -0.000002014 -0.000001967 12 6 -0.000298965 0.000013941 0.000081795 13 1 -0.000028253 -0.000003022 0.000022012 14 6 -0.000298917 -0.000013932 0.000081768 15 1 -0.000028251 0.000003018 0.000021999 16 6 -0.000182940 0.000019890 -0.000031448 17 1 -0.000014393 0.000002015 -0.000001978 18 6 -0.000037536 -0.000007083 -0.000124124 19 1 -0.000015024 0.000001773 -0.000020222 20 1 0.000011361 0.000002327 -0.000016914 21 6 -0.000037513 0.000007113 -0.000124150 22 1 -0.000015042 -0.000001780 -0.000020233 23 1 0.000011379 -0.000002328 -0.000016933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298965 RMS 0.000091593 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 = 0.000000015 at pt 8 Maximum DWI gradient std dev = 0.023714980 at pt 191 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 = 0.27010 NET REACTION COORDINATE UP TO THIS POINT = 10.12418 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168190 -0.672227 -1.162907 2 1 0 0.659630 -1.449072 -1.691573 3 6 0 1.168185 0.672187 -1.162931 4 1 0 0.659619 1.449009 -1.691625 5 6 0 2.665519 0.000013 0.435477 6 8 0 2.055525 1.166134 -0.190798 7 8 0 2.055534 -1.166134 -0.190757 8 1 0 3.737736 0.000014 0.199538 9 1 0 2.402756 0.000031 1.500613 10 6 0 -1.727212 1.420520 0.297688 11 1 0 -1.726302 2.509384 0.318369 12 6 0 -2.348337 0.730871 -0.670881 13 1 0 -2.882129 1.222894 -1.480621 14 6 0 -2.348304 -0.730910 -0.670870 15 1 0 -2.882059 -1.222971 -1.480611 16 6 0 -1.727166 -1.420515 0.297722 17 1 0 -1.726208 -2.509379 0.318421 18 6 0 -0.980180 -0.771330 1.423765 19 1 0 0.072029 -1.135149 1.392264 20 1 0 -1.397536 -1.138234 2.384473 21 6 0 -0.980168 0.771386 1.423722 22 1 0 0.072045 1.135189 1.392133 23 1 0 -1.397455 1.138349 2.384437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068461 0.000000 3 C 1.344414 2.244511 0.000000 4 H 2.244511 2.898081 1.068461 0.000000 5 C 2.291011 3.263094 2.291011 3.263094 0.000000 6 O 2.260958 3.322673 1.405845 2.069070 1.457447 7 O 1.405844 2.069070 2.260958 3.322673 1.457446 8 H 2.985085 3.892414 2.985085 3.892414 1.097869 9 H 3.011714 3.915155 3.011715 3.915156 1.097069 10 C 3.859569 4.229507 3.328172 3.107272 4.618756 11 H 4.549166 5.040031 3.734648 3.295010 5.059520 12 C 3.817949 3.852509 3.551265 3.256600 5.186225 13 H 4.483024 4.441616 4.099908 3.555226 5.995270 14 C 3.551235 3.256572 3.817918 3.852479 5.186200 15 H 4.099850 3.555163 4.482970 4.441564 5.995223 16 C 3.328131 3.107234 3.859529 4.229470 4.618718 17 H 3.734568 3.294929 4.549096 5.039970 5.059449 18 C 3.363954 3.585198 3.659263 4.162271 3.855231 19 H 2.818646 3.154977 3.316179 4.066142 2.988348 20 H 4.402728 4.576320 4.737575 5.247884 4.647860 21 C 3.659250 4.162264 3.363931 3.585173 3.855214 22 H 3.316100 4.066068 2.818554 3.154884 2.988298 23 H 4.737548 5.247876 4.402685 4.576281 4.647796 6 7 8 9 10 6 O 0.000000 7 O 2.332268 0.000000 8 H 2.083755 2.083755 0.000000 9 H 2.083563 2.083563 1.864126 0.000000 10 C 3.822620 4.608527 5.647400 4.530061 0.000000 11 H 4.045465 5.298200 6.013882 4.974301 1.089061 12 C 4.451284 4.819048 6.191289 5.274694 1.341469 13 H 5.103654 5.634866 6.938370 6.189762 2.129617 14 C 4.819020 4.451260 6.191263 5.274674 2.439776 15 H 5.634818 5.103604 6.938319 6.189725 3.388813 16 C 4.608487 3.822583 5.647362 4.530028 2.841035 17 H 5.298132 4.045386 6.013807 4.974240 3.929953 18 C 3.946655 3.460941 4.934818 3.470613 2.574939 19 H 3.425820 2.537954 4.018531 2.594737 3.311617 20 H 4.885260 4.307700 5.695662 4.064366 3.318219 21 C 3.460915 3.946646 4.934801 3.470601 1.499134 22 H 2.537877 3.425764 4.018482 2.594719 2.125217 23 H 4.307630 4.885222 5.695593 4.064297 2.131404 11 12 13 14 15 11 H 0.000000 12 C 2.128063 0.000000 13 H 2.495467 1.087520 0.000000 14 C 3.444558 1.461780 2.181288 0.000000 15 H 4.301461 2.181288 2.445865 1.087520 0.000000 16 C 3.929953 2.439776 3.388813 1.341468 2.129617 17 H 5.018763 3.444558 4.301461 2.128063 2.495467 18 C 3.541424 2.918220 4.003723 2.502178 3.500932 19 H 4.203554 3.687380 4.747724 3.205924 4.121621 20 H 4.204996 3.705775 4.766329 3.225677 4.141239 21 C 2.190698 2.502178 3.500932 2.918219 4.003723 22 H 2.505081 3.205893 4.121595 3.687329 4.747663 23 H 2.501303 3.225707 4.141265 3.705825 4.766390 16 17 18 19 20 16 C 0.000000 17 H 1.089061 0.000000 18 C 1.499134 2.190698 0.000000 19 H 2.125220 2.505056 1.113778 0.000000 20 H 2.131401 2.501326 1.109849 1.773163 0.000000 21 C 2.574940 3.541424 1.542716 2.177839 2.178046 22 H 3.311574 4.203505 2.177841 2.270338 2.883203 23 H 3.318264 4.205047 2.178045 2.883155 2.276583 21 22 23 21 C 0.000000 22 H 1.113778 0.000000 23 H 1.109848 1.773163 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8221892 0.7737038 0.7368152 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7194685951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000210 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000099 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) = -0.584195595241E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.88D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114620 -0.000000822 0.000089273 2 1 0.000008263 0.000001653 0.000012674 3 6 0.000114612 0.000000797 0.000089268 4 1 0.000008262 -0.000001656 0.000012673 5 6 0.000231490 -0.000000002 -0.000039456 6 8 0.000244807 -0.000004955 0.000009154 7 8 0.000244817 0.000004943 0.000009164 8 1 0.000012041 0.000000000 -0.000008847 9 1 0.000027207 0.000000000 -0.000006970 10 6 -0.000163718 -0.000021056 -0.000030838 11 1 -0.000012726 -0.000002128 -0.000001922 12 6 -0.000266346 0.000014789 0.000078327 13 1 -0.000024301 -0.000003174 0.000021724 14 6 -0.000266298 -0.000014778 0.000078301 15 1 -0.000024298 0.000003169 0.000021708 16 6 -0.000163669 0.000021066 -0.000030907 17 1 -0.000012718 0.000002129 -0.000001933 18 6 -0.000032014 -0.000007290 -0.000115285 19 1 -0.000014998 0.000001759 -0.000018341 20 1 0.000010981 0.000002399 -0.000017045 21 6 -0.000031996 0.000007323 -0.000115308 22 1 -0.000015018 -0.000001765 -0.000018351 23 1 0.000010998 -0.000002402 -0.000017065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266346 RMS 0.000081920 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027680963 at pt 191 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 = 0.27011 NET REACTION COORDINATE UP TO THIS POINT = 10.39430 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174723 -0.672229 -1.158059 2 1 0 0.663749 -1.449051 -1.684474 3 6 0 1.174717 0.672187 -1.158084 4 1 0 0.663737 1.448986 -1.684527 5 6 0 2.679407 0.000013 0.433447 6 8 0 2.066621 1.166130 -0.190156 7 8 0 2.066631 -1.166130 -0.190114 8 1 0 3.750573 0.000014 0.192808 9 1 0 2.421170 0.000031 1.499694 10 6 0 -1.736553 1.420523 0.296493 11 1 0 -1.735344 2.509388 0.317032 12 6 0 -2.364974 0.730874 -0.667353 13 1 0 -2.904642 1.222896 -1.473205 14 6 0 -2.364939 -0.730912 -0.667343 15 1 0 -2.904566 -1.222971 -1.473199 16 6 0 -1.736503 -1.420518 0.296524 17 1 0 -1.735242 -2.509382 0.317078 18 6 0 -0.981743 -0.771330 1.417362 19 1 0 0.070277 -1.135085 1.379168 20 1 0 -1.392689 -1.138162 2.380882 21 6 0 -0.981730 0.771387 1.417318 22 1 0 0.070293 1.135124 1.379028 23 1 0 -1.392600 1.138279 2.380847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068485 0.000000 3 C 1.344415 2.244510 0.000000 4 H 2.244510 2.898038 1.068485 0.000000 5 C 2.291043 3.263167 2.291043 3.263168 0.000000 6 O 2.260948 3.322682 1.405830 2.069115 1.457469 7 O 1.405830 2.069115 2.260948 3.322682 1.457469 8 H 2.985257 3.892617 2.985257 3.892616 1.097863 9 H 3.011514 3.915010 3.011515 3.915010 1.097073 10 C 3.869219 4.233218 3.339356 3.112338 4.640831 11 H 4.557089 5.042907 3.744293 3.299437 5.079423 12 C 3.839133 3.867786 3.574028 3.274664 5.214566 13 H 4.509105 4.462886 4.128408 3.581774 6.025974 14 C 3.573996 3.274634 3.839098 3.867751 5.214539 15 H 4.128344 3.581706 4.509043 4.462825 6.025923 16 C 3.339308 3.112294 3.869173 4.233175 4.640788 17 H 3.744203 3.299344 4.557010 5.042837 5.079344 18 C 3.360500 3.576079 3.656088 4.154411 3.868731 19 H 2.805630 3.136349 3.305097 4.051647 2.998399 20 H 4.396908 4.566477 4.732147 5.239253 4.655095 21 C 3.656075 4.154403 3.360476 3.576052 3.868714 22 H 3.305012 4.051568 2.805531 3.136249 2.998345 23 H 4.732118 5.239245 4.396861 4.566435 4.655024 6 7 8 9 10 6 O 0.000000 7 O 2.332261 0.000000 8 H 2.083790 2.083790 0.000000 9 H 2.083527 2.083527 1.864206 0.000000 10 C 3.842613 4.625124 5.668964 4.555453 0.000000 11 H 4.064052 5.312405 6.033877 4.997216 1.089059 12 C 4.478415 4.844121 6.218838 5.304470 1.341465 13 H 5.134481 5.662802 6.968710 6.220755 2.129628 14 C 4.844089 4.478390 6.218810 5.304447 2.439779 15 H 5.662748 5.134427 6.968655 6.220715 3.388824 16 C 4.625079 3.842572 5.668921 4.555417 2.841041 17 H 5.312329 4.063964 6.033794 4.997148 3.929960 18 C 3.953529 3.468780 4.948668 3.490214 2.574938 19 H 3.426917 2.539496 4.029947 2.613372 3.311790 20 H 4.887415 4.310185 5.704055 4.076456 3.318101 21 C 3.468752 3.953520 4.948650 3.490201 1.499128 22 H 2.539414 3.426857 4.029895 2.613354 2.125566 23 H 4.310109 4.887374 5.703980 4.076380 2.131314 11 12 13 14 15 11 H 0.000000 12 C 2.128041 0.000000 13 H 2.495449 1.087531 0.000000 14 C 3.444550 1.461786 2.181297 0.000000 15 H 4.301455 2.181297 2.445867 1.087531 0.000000 16 C 3.929959 2.439779 3.388823 1.341465 2.129628 17 H 5.018770 3.444550 4.301454 2.128041 2.495449 18 C 3.541434 2.918215 4.003730 2.502171 3.500939 19 H 4.203639 3.687885 4.748288 3.206530 4.122307 20 H 4.204939 3.705451 4.765982 3.225337 4.140882 21 C 2.190710 2.502171 3.500939 2.918215 4.003730 22 H 2.505347 3.206497 4.122278 3.687829 4.748221 23 H 2.501349 3.225370 4.140911 3.705507 4.766049 16 17 18 19 20 16 C 0.000000 17 H 1.089059 0.000000 18 C 1.499128 2.190710 0.000000 19 H 2.125569 2.505319 1.113787 0.000000 20 H 2.131310 2.501374 1.109871 1.773051 0.000000 21 C 2.574939 3.541434 1.542718 2.177799 2.178009 22 H 3.311742 4.203585 2.177801 2.270209 2.883029 23 H 3.318149 4.204995 2.178007 2.882976 2.276442 21 22 23 21 C 0.000000 22 H 1.113788 0.000000 23 H 1.109870 1.773050 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8287602 0.7679720 0.7305625 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.4001860562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000206 0.000000 -0.000178 Rot= 1.000000 0.000000 -0.000098 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) = -0.584705202197E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.83D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104866 -0.000000777 0.000076996 2 1 0.000007866 0.000001515 0.000010949 3 6 0.000104861 0.000000748 0.000076986 4 1 0.000007866 -0.000001517 0.000010947 5 6 0.000202346 -0.000000001 -0.000033473 6 8 0.000215669 -0.000004650 0.000008546 7 8 0.000215682 0.000004635 0.000008563 8 1 0.000010019 0.000000000 -0.000007385 9 1 0.000023803 0.000000001 -0.000006546 10 6 -0.000146255 -0.000021796 -0.000028988 11 1 -0.000011236 -0.000002199 -0.000001772 12 6 -0.000234801 0.000015336 0.000074539 13 1 -0.000020491 -0.000003264 0.000021153 14 6 -0.000234746 -0.000015324 0.000074510 15 1 -0.000020490 0.000003258 0.000021136 16 6 -0.000146209 0.000021810 -0.000029067 17 1 -0.000011227 0.000002200 -0.000001785 18 6 -0.000029053 -0.000007368 -0.000104512 19 1 -0.000014956 0.000001729 -0.000016295 20 1 0.000010243 0.000002426 -0.000016822 21 6 -0.000029040 0.000007402 -0.000104531 22 1 -0.000014979 -0.000001735 -0.000016304 23 1 0.000010261 -0.000002429 -0.000016845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234801 RMS 0.000072724 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 = 0.000000013 at pt 24 Maximum DWI gradient std dev = 0.031810852 at pt 191 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 = 0.27011 NET REACTION COORDINATE UP TO THIS POINT = 10.66441 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181519 -0.672231 -1.153444 2 1 0 0.668305 -1.449032 -1.677755 3 6 0 1.181513 0.672187 -1.153470 4 1 0 0.668293 1.448964 -1.677810 5 6 0 2.693097 0.000014 0.431555 6 8 0 2.077678 1.166127 -0.189508 7 8 0 2.077689 -1.166128 -0.189466 8 1 0 3.763248 0.000014 0.186470 9 1 0 2.439144 0.000032 1.498834 10 6 0 -1.745914 1.420527 0.295340 11 1 0 -1.744371 2.509392 0.315709 12 6 0 -2.381665 0.730877 -0.663681 13 1 0 -2.927214 1.222899 -1.465578 14 6 0 -2.381626 -0.730914 -0.663674 15 1 0 -2.927130 -1.222973 -1.465579 16 6 0 -1.745859 -1.420521 0.295367 17 1 0 -1.744258 -2.509386 0.315748 18 6 0 -0.983343 -0.771331 1.410932 19 1 0 0.068434 -1.135039 1.366060 20 1 0 -1.387863 -1.138083 2.377225 21 6 0 -0.983329 0.771388 1.410888 22 1 0 0.068451 1.135078 1.365912 23 1 0 -1.387765 1.138203 2.377191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068508 0.000000 3 C 1.344418 2.244511 0.000000 4 H 2.244511 2.897997 1.068508 0.000000 5 C 2.291071 3.263236 2.291071 3.263236 0.000000 6 O 2.260937 3.322690 1.405813 2.069156 1.457491 7 O 1.405813 2.069155 2.260937 3.322690 1.457491 8 H 2.985400 3.892781 2.985400 3.892781 1.097857 9 H 3.011336 3.914892 3.011336 3.914893 1.097077 10 C 3.879236 4.237443 3.350954 3.118096 4.662750 11 H 4.565300 5.046189 3.754278 3.304478 5.099169 12 C 3.860681 3.883641 3.597162 3.293380 5.242797 13 H 4.535485 4.484639 4.157202 3.608853 6.056605 14 C 3.597126 3.293347 3.860641 3.883600 5.242766 15 H 4.157131 3.608778 4.535415 4.484569 6.056548 16 C 3.350900 3.118046 3.879183 4.237393 4.662703 17 H 3.754175 3.304371 4.565210 5.046108 5.099080 18 C 3.357451 3.567522 3.653287 4.147040 3.882057 19 H 2.793036 3.118212 3.294395 4.037579 3.008405 20 H 4.391397 4.557124 4.727005 5.231051 4.662095 21 C 3.653273 4.147032 3.357426 3.567495 3.882038 22 H 3.294304 4.037494 2.792930 3.118105 3.008348 23 H 4.726973 5.231042 4.391347 4.557080 4.662018 6 7 8 9 10 6 O 0.000000 7 O 2.332255 0.000000 8 H 2.083825 2.083824 0.000000 9 H 2.083491 2.083491 1.864283 0.000000 10 C 3.862597 4.641741 5.690394 4.580493 0.000000 11 H 4.082605 5.326611 6.053722 5.019808 1.089057 12 C 4.505555 4.869224 6.246349 5.333930 1.341461 13 H 5.165319 5.690779 6.999071 6.251475 2.129638 14 C 4.869188 4.505527 6.246317 5.333905 2.439782 15 H 5.690717 5.165260 6.999009 6.251431 3.388834 16 C 4.641690 3.862550 5.690346 4.580453 2.841047 17 H 5.326525 4.082507 6.053629 5.019733 3.929966 18 C 3.960430 3.476644 4.962299 3.509436 2.574937 19 H 3.428151 2.541207 4.041216 2.631783 3.311981 20 H 4.889527 4.312625 5.712147 4.088136 3.317971 21 C 3.476615 3.960421 4.962279 3.509423 1.499121 22 H 2.541120 3.428087 4.041160 2.631764 2.125918 23 H 4.312543 4.889482 5.712064 4.088053 2.131216 11 12 13 14 15 11 H 0.000000 12 C 2.128019 0.000000 13 H 2.495430 1.087542 0.000000 14 C 3.444542 1.461791 2.181307 0.000000 15 H 4.301448 2.181307 2.445871 1.087542 0.000000 16 C 3.929965 2.439782 3.388834 1.341461 2.129638 17 H 5.018778 3.444542 4.301448 2.128019 2.495430 18 C 3.541443 2.918211 4.003736 2.502163 3.500944 19 H 4.203733 3.688425 4.748890 3.207169 4.123023 20 H 4.204880 3.705099 4.765603 3.224968 4.140494 21 C 2.190721 2.502163 3.500944 2.918211 4.003736 22 H 2.505591 3.207132 4.122991 3.688363 4.748816 23 H 2.501406 3.225004 4.140525 3.705161 4.765677 16 17 18 19 20 16 C 0.000000 17 H 1.089057 0.000000 18 C 1.499121 2.190720 0.000000 19 H 2.125921 2.505561 1.113792 0.000000 20 H 2.131212 2.501434 1.109894 1.772926 0.000000 21 C 2.574937 3.541443 1.542719 2.177770 2.177966 22 H 3.311928 4.203674 2.177772 2.270117 2.882857 23 H 3.318024 4.204942 2.177965 2.882799 2.276286 21 22 23 21 C 0.000000 22 H 1.113793 0.000000 23 H 1.109893 1.772925 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8353228 0.7622612 0.7243663 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0799302221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000206 0.000000 -0.000178 Rot= 1.000000 0.000000 -0.000096 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) = -0.585154733888E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.76D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.78D-08 Max=5.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=2.25D-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 0.000096432 -0.000000729 0.000063698 2 1 0.000007503 0.000001309 0.000009042 3 6 0.000096425 0.000000695 0.000063687 4 1 0.000007503 -0.000001312 0.000009037 5 6 0.000174510 0.000000000 -0.000027342 6 8 0.000188791 -0.000004113 0.000007237 7 8 0.000188800 0.000004099 0.000007265 8 1 0.000008486 0.000000001 -0.000005909 9 1 0.000020350 0.000000000 -0.000005771 10 6 -0.000130124 -0.000022147 -0.000026280 11 1 -0.000009886 -0.000002233 -0.000001553 12 6 -0.000204470 0.000015594 0.000070339 13 1 -0.000016872 -0.000003299 0.000020337 14 6 -0.000204411 -0.000015580 0.000070309 15 1 -0.000016871 0.000003291 0.000020316 16 6 -0.000130077 0.000022160 -0.000026369 17 1 -0.000009877 0.000002235 -0.000001567 18 6 -0.000027557 -0.000007347 -0.000092663 19 1 -0.000014851 0.000001695 -0.000014209 20 1 0.000009303 0.000002416 -0.000016341 21 6 -0.000027549 0.000007385 -0.000092682 22 1 -0.000014878 -0.000001702 -0.000014218 23 1 0.000009321 -0.000002420 -0.000016367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204470 RMS 0.000063971 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 = 0.000000012 at pt 28 Maximum DWI gradient std dev = 0.036219328 at pt 191 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 = 0.27011 NET REACTION COORDINATE UP TO THIS POINT = 10.93452 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188698 -0.672235 -1.149190 2 1 0 0.673476 -1.449016 -1.671602 3 6 0 1.188693 0.672187 -1.149217 4 1 0 0.673464 1.448944 -1.671659 5 6 0 2.706538 0.000014 0.429848 6 8 0 2.088724 1.166124 -0.188891 7 8 0 2.088735 -1.166126 -0.188847 8 1 0 3.775746 0.000014 0.180712 9 1 0 2.456486 0.000033 1.498052 10 6 0 -1.755341 1.420530 0.294278 11 1 0 -1.753440 2.509396 0.314457 12 6 0 -2.398399 0.730881 -0.659852 13 1 0 -2.949794 1.222903 -1.457755 14 6 0 -2.398355 -0.730917 -0.659849 15 1 0 -2.949701 -1.222975 -1.457762 16 6 0 -1.755280 -1.420523 0.294300 17 1 0 -1.753315 -2.509389 0.314486 18 6 0 -0.985066 -0.771330 1.404554 19 1 0 0.066417 -1.135008 1.353041 20 1 0 -1.383173 -1.137998 2.373566 21 6 0 -0.985051 0.771389 1.404508 22 1 0 0.066435 1.135046 1.352882 23 1 0 -1.383065 1.138121 2.373534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068530 0.000000 3 C 1.344422 2.244513 0.000000 4 H 2.244513 2.897960 1.068530 0.000000 5 C 2.291095 3.263299 2.291095 3.263299 0.000000 6 O 2.260925 3.322697 1.405793 2.069191 1.457513 7 O 1.405793 2.069190 2.260925 3.322697 1.457513 8 H 2.985527 3.892921 2.985527 3.892921 1.097850 9 H 3.011165 3.914789 3.011166 3.914790 1.097080 10 C 3.889812 4.242421 3.363188 3.124870 4.684508 11 H 4.573972 5.050087 3.764814 3.310450 5.118761 12 C 3.882712 3.900256 3.620794 3.312960 5.270862 13 H 4.562223 4.506990 4.186353 3.636598 6.087084 14 C 3.620753 3.312922 3.882666 3.900208 5.270828 15 H 4.186273 3.636514 4.562143 4.506908 6.087020 16 C 3.363125 3.124810 3.889750 4.242361 4.684454 17 H 3.764695 3.310325 4.573867 5.049992 5.118662 18 C 3.355097 3.559881 3.651125 4.140462 3.895248 19 H 2.781157 3.100900 3.284319 4.024192 3.018409 20 H 4.386487 4.548617 4.722421 5.223588 4.668923 21 C 3.651111 4.140454 3.355072 3.559853 3.895229 22 H 3.284220 4.024099 2.781043 3.100785 3.018349 23 H 4.722387 5.223577 4.386434 4.548572 4.668838 6 7 8 9 10 6 O 0.000000 7 O 2.332250 0.000000 8 H 2.083858 2.083857 0.000000 9 H 2.083457 2.083457 1.864358 0.000000 10 C 3.882656 4.658447 5.711716 4.605038 0.000000 11 H 4.101215 5.340888 6.073449 5.041952 1.089054 12 C 4.532716 4.894369 6.273817 5.362890 1.341456 13 H 5.196143 5.718772 7.029432 6.281724 2.129646 14 C 4.894328 4.532685 6.273781 5.362863 2.439785 15 H 5.718702 5.196077 7.029363 6.281675 3.388844 16 C 4.658388 3.882602 5.711661 4.604994 2.841053 17 H 5.340791 4.101103 6.073345 5.041870 3.929971 18 C 3.967490 3.484687 4.975750 3.528175 2.574935 19 H 3.429648 2.543257 4.052376 2.649863 3.312183 20 H 4.891752 4.315193 5.719976 4.099344 3.317833 21 C 3.484656 3.967481 4.975730 3.528160 1.499114 22 H 2.543164 3.429580 4.052316 2.649844 2.126268 23 H 4.315104 4.891701 5.719885 4.099251 2.131115 11 12 13 14 15 11 H 0.000000 12 C 2.127996 0.000000 13 H 2.495408 1.087552 0.000000 14 C 3.444534 1.461797 2.181318 0.000000 15 H 4.301441 2.181318 2.445877 1.087552 0.000000 16 C 3.929971 2.439784 3.388843 1.341456 2.129646 17 H 5.018785 3.444534 4.301441 2.127996 2.495409 18 C 3.541451 2.918205 4.003739 2.502155 3.500947 19 H 4.203834 3.688983 4.749509 3.207821 4.123751 20 H 4.204821 3.704730 4.765204 3.224580 4.140086 21 C 2.190731 2.502154 3.500946 2.918205 4.003740 22 H 2.505816 3.207781 4.123716 3.688915 4.749428 23 H 2.501474 3.224621 4.140121 3.704798 4.765286 16 17 18 19 20 16 C 0.000000 17 H 1.089054 0.000000 18 C 1.499114 2.190731 0.000000 19 H 2.126271 2.505782 1.113792 0.000000 20 H 2.131110 2.501505 1.109919 1.772792 0.000000 21 C 2.574935 3.541452 1.542720 2.177747 2.177920 22 H 3.312125 4.203767 2.177750 2.270054 2.882688 23 H 3.317893 4.204888 2.177918 2.882623 2.276119 21 22 23 21 C 0.000000 22 H 1.113793 0.000000 23 H 1.109918 1.772791 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8417869 0.7565383 0.7182093 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7553483670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000209 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000092 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) = -0.585546939668E-01 A.U. after 10 cycles NFock= 9 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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.73D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.14D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.22D-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 0.000088480 -0.000000675 0.000050358 2 1 0.000007097 0.000001055 0.000007089 3 6 0.000088482 0.000000638 0.000050339 4 1 0.000007096 -0.000001058 0.000007085 5 6 0.000148170 0.000000003 -0.000021240 6 8 0.000163701 -0.000003415 0.000005745 7 8 0.000163712 0.000003397 0.000005782 8 1 0.000007356 -0.000000001 -0.000004499 9 1 0.000016967 0.000000001 -0.000004730 10 6 -0.000114954 -0.000022182 -0.000023152 11 1 -0.000008641 -0.000002237 -0.000001298 12 6 -0.000175581 0.000015613 0.000065758 13 1 -0.000013482 -0.000003291 0.000019346 14 6 -0.000175517 -0.000015600 0.000065730 15 1 -0.000013483 0.000003282 0.000019323 16 6 -0.000114904 0.000022200 -0.000023256 17 1 -0.000008633 0.000002239 -0.000001315 18 6 -0.000026572 -0.000007268 -0.000080593 19 1 -0.000014669 0.000001670 -0.000012193 20 1 0.000008309 0.000002384 -0.000015717 21 6 -0.000026564 0.000007312 -0.000080612 22 1 -0.000014700 -0.000001677 -0.000012202 23 1 0.000008329 -0.000002390 -0.000015746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175581 RMS 0.000055670 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 = 0.000000012 at pt 26 Maximum DWI gradient std dev = 0.041144784 at pt 286 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 = 0.27010 NET REACTION COORDINATE UP TO THIS POINT = 11.20462 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001350 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752168 -0.690935 -0.963079 2 1 0 0.477260 -1.351396 -1.767040 3 6 0 0.752167 0.690908 -0.963107 4 1 0 0.477237 1.351350 -1.767078 5 6 0 2.384650 0.000012 0.438681 6 8 0 1.796512 1.148683 -0.165493 7 8 0 1.796507 -1.148682 -0.165434 8 1 0 3.468173 0.000007 0.260945 9 1 0 2.179384 0.000038 1.517961 10 6 0 -1.233869 1.368801 0.104255 11 1 0 -1.122948 2.448257 0.012877 12 6 0 -2.134207 0.706820 -0.706331 13 1 0 -2.667846 1.241898 -1.489762 14 6 0 -2.134183 -0.706870 -0.706315 15 1 0 -2.667802 -1.241983 -1.489736 16 6 0 -1.233818 -1.368797 0.104281 17 1 0 -1.122858 -2.448252 0.012942 18 6 0 -0.815518 -0.779099 1.435011 19 1 0 0.160935 -1.183133 1.724283 20 1 0 -1.523158 -1.141121 2.194273 21 6 0 -0.815501 0.779153 1.434983 22 1 0 0.160983 1.183181 1.724156 23 1 0 -1.523063 1.141220 2.194296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076168 0.000000 3 C 1.381843 2.211988 0.000000 4 H 2.211996 2.702746 1.076169 0.000000 5 C 2.259941 3.213976 2.259944 3.213987 0.000000 6 O 2.260750 3.248965 1.391546 2.084858 1.424914 7 O 1.391551 2.084862 2.260757 3.248984 1.424908 8 H 3.058156 3.858053 3.058159 3.858070 1.098003 9 H 2.944477 3.938887 2.944477 3.938886 1.098626 10 C 3.053859 3.718761 2.354387 2.535760 3.883183 11 H 3.784584 4.490672 2.748977 2.632876 4.298658 12 C 3.217266 3.490146 2.897817 2.891408 4.714945 13 H 3.963551 4.085799 3.503919 3.159182 5.548774 14 C 2.897793 2.891399 3.217257 3.490129 4.714929 15 H 3.503886 3.159159 3.963533 4.085776 5.548749 16 C 2.354335 2.535731 3.053823 3.718721 3.883139 17 H 2.748909 2.632833 3.784537 4.490629 4.298588 18 C 2.866400 3.500276 3.220175 4.057512 3.441042 19 H 2.795305 3.509660 3.329212 4.325882 2.827988 20 H 3.917735 4.442735 4.301451 5.089822 4.433425 21 C 3.220162 4.057515 2.866393 3.500254 3.441025 22 H 3.329120 4.325802 2.795212 3.509560 2.827903 23 H 4.301451 5.089854 3.917734 4.442728 4.433369 6 7 8 9 10 6 O 0.000000 7 O 2.297365 0.000000 8 H 2.072621 2.072620 0.000000 9 H 2.073643 2.073637 1.800296 0.000000 10 C 3.050316 3.948877 4.899730 3.939844 0.000000 11 H 3.200618 4.636052 5.209017 4.377722 1.088981 12 C 3.992280 4.380179 5.729037 4.904496 1.380535 13 H 4.657561 5.234421 6.500616 5.838172 2.147856 14 C 4.380175 3.992252 5.729019 4.904486 2.403331 15 H 5.234406 4.657525 6.500586 5.838156 3.378338 16 C 3.948845 3.050256 4.899682 3.939815 2.737598 17 H 4.636001 3.200529 5.208938 4.377671 3.819759 18 C 3.619483 3.085561 4.509484 3.095703 2.561133 19 H 3.418148 2.499462 3.805128 2.348745 3.329014 20 H 4.672463 4.072892 5.472962 3.932996 3.278958 21 C 3.085562 3.619457 4.509468 3.095681 1.514449 22 H 2.499384 3.418051 3.805048 2.348677 2.145727 23 H 4.072866 4.672421 5.472901 3.932917 2.122191 11 12 13 14 15 11 H 0.000000 12 C 2.138342 0.000000 13 H 2.469805 1.088505 0.000000 14 C 3.390377 1.413690 2.167091 0.000000 15 H 4.273440 2.167090 2.483881 1.088505 0.000000 16 C 3.819757 2.403327 3.378334 1.380533 2.147856 17 H 4.896509 3.390378 4.273443 2.138345 2.469814 18 C 3.540170 2.921000 4.008721 2.515824 3.492759 19 H 4.214767 3.840245 4.920657 3.376714 4.281955 20 H 4.219276 3.493103 4.534446 2.995886 3.859055 21 C 2.214231 2.515839 3.492771 2.921018 4.008740 22 H 2.485432 3.376697 4.281938 3.840217 4.920625 23 H 2.574301 2.995970 3.859138 3.493201 4.534554 16 17 18 19 20 16 C 0.000000 17 H 1.088981 0.000000 18 C 1.514450 2.214229 0.000000 19 H 2.145743 2.485424 1.095620 0.000000 20 H 2.122173 2.574303 1.099223 1.748950 0.000000 21 C 2.561141 3.540171 1.558252 2.210812 2.182831 22 H 3.328972 4.214713 2.210815 2.366314 2.908560 23 H 3.279026 4.219334 2.182833 2.908501 2.282341 21 22 23 21 C 0.000000 22 H 1.095619 0.000000 23 H 1.099223 1.748943 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9043797 1.0070976 0.9438167 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4954056236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.008932 0.000000 -0.003869 Rot= 0.999992 0.000000 0.003952 0.000000 Ang= -0.45 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) = -0.636308184352E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-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=1.24D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.19D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=8.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.40D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.01D-05 Max=5.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.61D-06 Max=9.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.36D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.34D-07 Max=2.60D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=4.75D-08 Max=6.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.92D-09 Max=8.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007665907 0.019335735 -0.025477993 2 1 -0.006001761 -0.006048624 0.010345037 3 6 0.007666254 -0.019337664 -0.025477843 4 1 -0.006001662 0.006048086 0.010345137 5 6 0.022032152 0.000002283 0.023639030 6 8 -0.005027642 0.023724939 0.000519299 7 8 -0.005030101 -0.023725063 0.000516744 8 1 0.001472635 -0.000000040 -0.005561311 9 1 -0.004674416 0.000000280 0.002273224 10 6 -0.034726420 -0.002252151 0.007620539 11 1 0.005320275 -0.001497657 -0.000576933 12 6 0.021487956 0.027673731 0.005120570 13 1 -0.001015798 -0.000837222 0.001139506 14 6 0.021487368 -0.027671148 0.005117197 15 1 -0.001015707 0.000837245 0.001139568 16 6 -0.034725221 0.002249882 0.007624309 17 1 0.005320261 0.001497744 -0.000577650 18 6 0.000719022 0.008807085 -0.013709516 19 1 0.005856475 0.000420800 0.001508513 20 1 -0.003692207 -0.001265492 0.003337489 21 6 0.000717410 -0.008807562 -0.013710531 22 1 0.005857708 -0.000420872 0.001509371 23 1 -0.003692486 0.001265684 0.003336245 ------------------------------------------------------------------- Cartesian Forces: Max 0.034726420 RMS 0.012380273 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 = 0.002638940 at pt 31 Maximum DWI gradient std dev = 1.612166150 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 0.750479 -0.690129 -0.963232 2 1 0 0.473032 -1.355622 -1.759811 3 6 0 0.750478 0.690103 -0.963260 4 1 0 0.473008 1.355575 -1.759848 5 6 0 2.385730 0.000012 0.440094 6 8 0 1.795832 1.149760 -0.165650 7 8 0 1.795826 -1.149759 -0.165590 8 1 0 3.468722 0.000006 0.256328 9 1 0 2.175598 0.000038 1.519336 10 6 0 -1.233724 1.368082 0.103815 11 1 0 -1.116883 2.446630 0.011492 12 6 0 -2.132429 0.708211 -0.706222 13 1 0 -2.669185 1.241612 -1.487994 14 6 0 -2.132405 -0.708261 -0.706206 15 1 0 -2.669141 -1.241697 -1.487969 16 6 0 -1.233672 -1.368078 0.103841 17 1 0 -1.116792 -2.446625 0.011557 18 6 0 -0.815310 -0.778530 1.434224 19 1 0 0.164381 -1.182514 1.726600 20 1 0 -1.526386 -1.141928 2.195164 21 6 0 -0.815293 0.778584 1.434197 22 1 0 0.164430 1.182561 1.726474 23 1 0 -1.526291 1.142028 2.195186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074428 0.000000 3 C 1.380232 2.212795 0.000000 4 H 2.212802 2.711197 1.074428 0.000000 5 C 2.262667 3.214924 2.262670 3.214934 0.000000 6 O 2.261436 3.250860 1.392922 2.081752 1.427174 7 O 1.392926 2.081755 2.261442 3.250878 1.427169 8 H 3.058179 3.857033 3.058182 3.857050 1.098473 9 H 2.944561 3.935652 2.944561 3.935650 1.099508 10 C 3.051538 3.715465 2.352736 2.527119 3.883960 11 H 3.778411 4.485807 2.742730 2.618358 4.293942 12 C 3.214431 3.486816 2.894399 2.884009 4.714800 13 H 3.962462 4.085711 3.503370 3.155989 5.550789 14 C 2.894376 2.884000 3.214423 3.486798 4.714784 15 H 3.503338 3.155967 3.962444 4.085687 5.550764 16 C 2.352683 2.527091 3.051502 3.715424 3.883916 17 H 2.742662 2.618315 3.778364 4.485763 4.293872 18 C 2.864840 3.492094 3.218153 4.051699 3.441087 19 H 2.796632 3.504325 3.329497 4.323479 2.826279 20 H 3.919656 4.436796 4.303033 5.086966 4.437223 21 C 3.218140 4.051703 2.864833 3.492071 3.441070 22 H 3.329406 4.323400 2.796540 3.504226 2.826193 23 H 4.303032 5.086998 3.919655 4.436789 4.437167 6 7 8 9 10 6 O 0.000000 7 O 2.299519 0.000000 8 H 2.073297 2.073296 0.000000 9 H 2.074912 2.074906 1.807583 0.000000 10 C 3.049342 3.948453 4.899785 3.936842 0.000000 11 H 3.193299 4.631333 5.203238 4.370336 1.088780 12 C 3.989788 4.378986 5.727211 4.900379 1.378136 13 H 4.657618 5.234858 6.500627 5.835877 2.147184 14 C 4.378982 3.989760 5.727193 4.900369 2.403115 15 H 5.234842 4.657582 6.500597 5.835862 3.377150 16 C 3.948421 3.049282 4.899737 3.936813 2.736160 17 H 4.631281 3.193210 5.203159 4.370286 3.817614 18 C 3.618834 3.084680 4.510708 3.091755 2.559883 19 H 3.417856 2.498614 3.805092 2.342303 3.330716 20 H 4.675725 4.075575 5.478522 3.932622 3.280174 21 C 3.084680 3.618808 4.510692 3.091733 1.514103 22 H 2.498535 3.417759 3.805011 2.342234 2.149948 23 H 4.075549 4.675683 5.478461 3.932543 2.123801 11 12 13 14 15 11 H 0.000000 12 C 2.137416 0.000000 13 H 2.471876 1.088022 0.000000 14 C 3.391123 1.416473 2.168256 0.000000 15 H 4.273365 2.168255 2.483309 1.088022 0.000000 16 C 3.817613 2.403111 3.377146 1.378134 2.147184 17 H 4.893256 3.391123 4.273368 2.137419 2.471885 18 C 3.537905 2.920053 4.007142 2.514183 3.491478 19 H 4.213540 3.843019 4.923322 3.379155 4.285534 20 H 4.220648 3.494044 4.533532 2.995542 3.857630 21 C 2.213012 2.514197 3.491491 2.920071 4.007161 22 H 2.486121 3.379138 4.285518 3.842992 4.923291 23 H 2.576456 2.995625 3.857712 3.494141 4.533639 16 17 18 19 20 16 C 0.000000 17 H 1.088780 0.000000 18 C 1.514105 2.213010 0.000000 19 H 2.149962 2.486113 1.099310 0.000000 20 H 2.123784 2.576459 1.103049 1.754962 0.000000 21 C 2.559892 3.537906 1.557114 2.211598 2.184741 22 H 3.330674 4.213486 2.211601 2.365075 2.912350 23 H 3.280241 4.220706 2.184743 2.912291 2.283957 21 22 23 21 C 0.000000 22 H 1.099310 0.000000 23 H 1.103048 1.754956 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9046129 1.0078218 0.9442628 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5178725687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000022 0.000000 0.000208 Rot= 1.000000 0.000000 -0.000022 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) = -0.771684420192E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 0.008906111 0.018451490 -0.024383186 2 1 -0.006194209 -0.006163662 0.009459386 3 6 0.008906387 -0.018453402 -0.024382926 4 1 -0.006194134 0.006163201 0.009459393 5 6 0.020432480 0.000002123 0.022034979 6 8 -0.004857631 0.021872922 0.000878497 7 8 -0.004859937 -0.021872930 0.000876017 8 1 0.001040782 -0.000000039 -0.004983736 9 1 -0.004085371 0.000000244 0.001644158 10 6 -0.033321031 -0.001065680 0.008834250 11 1 0.005053254 -0.001260038 -0.000527142 12 6 0.019910217 0.024838796 0.004324668 13 1 -0.000924908 -0.000737525 0.000901420 14 6 0.019909888 -0.024836481 0.004321689 15 1 -0.000924852 0.000737524 0.000901408 16 6 -0.033320281 0.001063666 0.008837658 17 1 0.005053258 0.001260163 -0.000527787 18 6 0.001071156 0.007695460 -0.011785121 19 1 0.004035200 0.000905456 0.000896383 20 1 -0.002370969 -0.000697092 0.002055082 21 6 0.001070076 -0.007695827 -0.011786223 22 1 0.004035953 -0.000905623 0.000897218 23 1 -0.002371438 0.000697254 0.002053917 ------------------------------------------------------------------- Cartesian Forces: Max 0.033321031 RMS 0.011591804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0004108575 Magnitude of corrector gradient = 0.0835649090 Magnitude of analytic gradient = 0.0962887564 Magnitude of difference = 0.0465770678 Angle between gradients (degrees)= 28.9251 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002799770 at pt 31 Maximum DWI gradient std dev = 1.671438515 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 0.749257 -0.689840 -0.963020 2 1 0 0.471025 -1.357603 -1.756506 3 6 0 0.749256 0.689813 -0.963048 4 1 0 0.471001 1.357556 -1.756544 5 6 0 2.386176 0.000012 0.440746 6 8 0 1.795419 1.150258 -0.165756 7 8 0 1.795414 -1.150257 -0.165697 8 1 0 3.468835 0.000006 0.254082 9 1 0 2.173790 0.000039 1.519873 10 6 0 -1.233186 1.367640 0.103443 11 1 0 -1.113593 2.445777 0.010653 12 6 0 -2.131508 0.708778 -0.706223 13 1 0 -2.669930 1.241549 -1.486986 14 6 0 -2.131484 -0.708828 -0.706207 15 1 0 -2.669886 -1.241634 -1.486960 16 6 0 -1.233133 -1.367636 0.103469 17 1 0 -1.113502 -2.445772 0.010718 18 6 0 -0.815177 -0.778262 1.433875 19 1 0 0.165683 -1.182112 1.727874 20 1 0 -1.527893 -1.142233 2.195163 21 6 0 -0.815160 0.778316 1.433848 22 1 0 0.165732 1.182159 1.727748 23 1 0 -1.527798 1.142332 2.195185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073751 0.000000 3 C 1.379653 2.213346 0.000000 4 H 2.213354 2.715159 1.073751 0.000000 5 C 2.264058 3.215406 2.264061 3.215416 0.000000 6 O 2.261867 3.251749 1.393607 2.080303 1.428252 7 O 1.393612 2.080306 2.261874 3.251767 1.428247 8 H 3.058322 3.856480 3.058325 3.856497 1.098633 9 H 2.944484 3.934115 2.944484 3.934114 1.099829 10 C 3.049695 3.713582 2.350941 2.522678 3.883807 11 H 3.774962 4.483254 2.738925 2.611159 4.291285 12 C 3.212613 3.485140 2.892251 2.880475 4.714589 13 H 3.961773 4.085808 3.502821 3.154610 5.551736 14 C 2.892227 2.880467 3.212604 3.485122 4.714573 15 H 3.502788 3.154588 3.961755 4.085784 5.551711 16 C 2.350888 2.522650 3.049659 3.713541 3.883763 17 H 2.738857 2.611115 3.774915 4.483210 4.291215 18 C 2.863630 3.488335 3.216821 4.049042 3.441028 19 H 2.797106 3.502133 3.329523 4.322534 2.825722 20 H 3.919718 4.433706 4.303034 5.085322 4.438765 21 C 3.216808 4.049047 2.863624 3.488313 3.441011 22 H 3.329431 4.322456 2.797014 3.502034 2.825636 23 H 4.303033 5.085355 3.919718 4.433698 4.438710 6 7 8 9 10 6 O 0.000000 7 O 2.300514 0.000000 8 H 2.073563 2.073562 0.000000 9 H 2.075455 2.075450 1.810902 0.000000 10 C 3.048306 3.947740 4.899195 3.934983 0.000000 11 H 3.189333 4.628702 5.199971 4.366494 1.088712 12 C 3.988454 4.378229 5.726114 4.898306 1.377185 13 H 4.657609 5.235058 6.500553 5.834739 2.146997 14 C 4.378225 3.988425 5.726096 4.898297 2.402955 15 H 5.235043 4.657573 6.500523 5.834723 3.376655 16 C 3.947708 3.048246 4.899147 3.934954 2.735275 17 H 4.628650 3.189244 5.199892 4.366444 3.816416 18 C 3.618456 3.084185 4.511139 3.089834 2.559234 19 H 3.417868 2.498529 3.805297 2.339496 3.331192 20 H 4.676949 4.076529 5.480858 3.932335 3.280489 21 C 3.084185 3.618429 4.511123 3.089812 1.513944 22 H 2.498451 3.417771 3.805216 2.339427 2.151683 23 H 4.076503 4.676908 5.480797 3.932256 2.124370 11 12 13 14 15 11 H 0.000000 12 C 2.137107 0.000000 13 H 2.472908 1.087812 0.000000 14 C 3.391390 1.417607 2.168758 0.000000 15 H 4.273394 2.168758 2.483184 1.087812 0.000000 16 C 3.816415 2.402951 3.376652 1.377184 2.146998 17 H 4.891550 3.391391 4.273398 2.137111 2.472917 18 C 3.536813 2.919595 4.006392 2.513451 3.490836 19 H 4.212716 3.844135 4.924445 3.380195 4.287091 20 H 4.221083 3.494085 4.532647 2.995014 3.856431 21 C 2.212458 2.513465 3.490849 2.919613 4.006411 22 H 2.486326 3.380180 4.287076 3.844109 4.924414 23 H 2.577347 2.995097 3.856513 3.494182 4.532754 16 17 18 19 20 16 C 0.000000 17 H 1.088712 0.000000 18 C 1.513945 2.212457 0.000000 19 H 2.151696 2.486318 1.100734 0.000000 20 H 2.124353 2.577350 1.104535 1.757313 0.000000 21 C 2.559242 3.536814 1.556578 2.211737 2.185428 22 H 3.331150 4.212662 2.211741 2.364271 2.913699 23 H 3.280555 4.221141 2.185430 2.913640 2.284565 21 22 23 21 C 0.000000 22 H 1.100735 0.000000 23 H 1.104534 1.757307 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9048782 1.0083296 0.9446120 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5415408449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000013 0.000000 0.000088 Rot= 1.000000 0.000000 -0.000010 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) = -0.818516635780E-02 A.U. after 11 cycles NFock= 10 Conv=0.25D-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 0.009446578 0.018045687 -0.023869622 2 1 -0.006265559 -0.006178419 0.009079100 3 6 0.009446850 -0.018047585 -0.023869322 4 1 -0.006265501 0.006177998 0.009079078 5 6 0.019637177 0.000002036 0.021223321 6 8 -0.004796653 0.020992284 0.001035381 7 8 -0.004798863 -0.020992241 0.001032959 8 1 0.000869078 -0.000000037 -0.004716145 9 1 -0.003815750 0.000000228 0.001395220 10 6 -0.032658224 -0.000522766 0.009325939 11 1 0.004926044 -0.001161924 -0.000505313 12 6 0.019196351 0.023576650 0.003972723 13 1 -0.000873680 -0.000694798 0.000796005 14 6 0.019196134 -0.023574465 0.003969909 15 1 -0.000873632 0.000694791 0.000795967 16 6 -0.032657690 0.000520883 0.009329196 17 1 0.004926062 0.001162055 -0.000505930 18 6 0.001208956 0.007241943 -0.011004926 19 1 0.003332574 0.001073477 0.000654764 20 1 -0.001860462 -0.000481155 0.001566648 21 6 0.001208071 -0.007242268 -0.011006057 22 1 0.003333140 -0.001073677 0.000655584 23 1 -0.001861001 0.000481303 0.001565521 ------------------------------------------------------------------- Cartesian Forces: Max 0.032658224 RMS 0.011245068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0001337664 Magnitude of corrector gradient = 0.0912320986 Magnitude of analytic gradient = 0.0934085473 Magnitude of difference = 0.0293696910 Angle between gradients (degrees)= 18.2557 Pt 43 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002894668 at pt 32 Maximum DWI gradient std dev = 1.709190458 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 0.748482 -0.689727 -0.962804 2 1 0 0.469995 -1.358592 -1.754882 3 6 0 0.748481 0.689700 -0.962832 4 1 0 0.469971 1.358544 -1.754920 5 6 0 2.386372 0.000012 0.441064 6 8 0 1.795175 1.150502 -0.165822 7 8 0 1.795170 -1.150501 -0.165763 8 1 0 3.468829 0.000006 0.252940 9 1 0 2.172887 0.000039 1.520091 10 6 0 -1.232735 1.367381 0.103195 11 1 0 -1.111767 2.445314 0.010156 12 6 0 -2.131013 0.709028 -0.706245 13 1 0 -2.670345 1.241548 -1.486419 14 6 0 -2.130989 -0.709078 -0.706229 15 1 0 -2.670300 -1.241633 -1.486394 16 6 0 -1.232682 -1.367377 0.103221 17 1 0 -1.111677 -2.445309 0.010221 18 6 0 -0.815095 -0.778128 1.433709 19 1 0 0.166195 -1.181867 1.728583 20 1 0 -1.528639 -1.142352 2.194985 21 6 0 -0.815078 0.778182 1.433682 22 1 0 0.166245 1.181915 1.728458 23 1 0 -1.528544 1.142451 2.195007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073463 0.000000 3 C 1.379427 2.213684 0.000000 4 H 2.213691 2.717136 1.073463 0.000000 5 C 2.264789 3.215662 2.264792 3.215672 0.000000 6 O 2.262120 3.252194 1.393963 2.079586 1.428794 7 O 1.393967 2.079589 2.262127 3.252211 1.428789 8 H 3.058440 3.856183 3.058443 3.856199 1.098683 9 H 2.944397 3.933340 2.944397 3.933339 1.099943 10 C 3.048486 3.712502 2.349656 2.520293 3.883528 11 H 3.773017 4.481855 2.736678 2.607385 4.289774 12 C 3.211515 3.484241 2.890968 2.878664 4.714424 13 H 3.961359 4.085894 3.502435 3.153944 5.552206 14 C 2.890944 2.878656 3.211507 3.484223 4.714408 15 H 3.502402 3.153922 3.961342 4.085870 5.552181 16 C 2.349602 2.520265 3.048449 3.712461 3.883484 17 H 2.736610 2.607341 3.772970 4.481811 4.289704 18 C 2.862842 3.486475 3.216007 4.047730 3.440965 19 H 2.797289 3.501151 3.329495 4.322125 2.825549 20 H 3.919410 4.432014 4.302731 5.084355 4.439431 21 C 3.215994 4.047734 2.862835 3.486453 3.440948 22 H 3.329404 4.322047 2.797198 3.501052 2.825463 23 H 4.302731 5.084388 3.919410 4.432006 4.439375 6 7 8 9 10 6 O 0.000000 7 O 2.301003 0.000000 8 H 2.073673 2.073672 0.000000 9 H 2.075701 2.075696 1.812495 0.000000 10 C 3.047564 3.947186 4.898657 3.933888 0.000000 11 H 3.187134 4.627214 5.198109 4.364427 1.088681 12 C 3.987720 4.377772 5.725468 4.897223 1.376781 13 H 4.657589 5.235155 6.500481 5.834153 2.146958 14 C 4.377767 3.987692 5.725450 4.897213 2.402855 15 H 5.235140 4.657553 6.500451 5.834137 3.376440 16 C 3.947154 3.047503 4.898608 3.933859 2.734758 17 H 4.627163 3.187045 5.198030 4.364377 3.815744 18 C 3.618235 3.083903 4.511288 3.088857 2.558886 19 H 3.417937 2.498618 3.805488 2.338200 3.331300 20 H 4.677427 4.076874 5.481898 3.932153 3.280534 21 C 3.083903 3.618209 4.511271 3.088836 1.513865 22 H 2.498539 3.417840 3.805407 2.338132 2.152445 23 H 4.076848 4.677386 5.481838 3.932074 2.124564 11 12 13 14 15 11 H 0.000000 12 C 2.137002 0.000000 13 H 2.473449 1.087717 0.000000 14 C 3.391491 1.418107 2.168996 0.000000 15 H 4.273437 2.168996 2.483182 1.087717 0.000000 16 C 3.815743 2.402851 3.376436 1.376780 2.146959 17 H 4.890622 3.391491 4.273440 2.137006 2.473458 18 C 3.536254 2.919363 4.006020 2.513102 3.490505 19 H 4.212199 3.844612 4.924951 3.380665 4.287815 20 H 4.221208 3.493937 4.532020 2.994594 3.855619 21 C 2.212189 2.513116 3.490517 2.919381 4.006038 22 H 2.486373 3.380650 4.287800 3.844586 4.924921 23 H 2.577737 2.994676 3.855701 3.494034 4.532127 16 17 18 19 20 16 C 0.000000 17 H 1.088682 0.000000 18 C 1.513867 2.212187 0.000000 19 H 2.152458 2.486365 1.101311 0.000000 20 H 2.124548 2.577741 1.105144 1.758282 0.000000 21 C 2.558894 3.536255 1.556309 2.211709 2.185681 22 H 3.331258 4.212146 2.211712 2.363782 2.914188 23 H 3.280601 4.221266 2.185682 2.914129 2.284803 21 22 23 21 C 0.000000 22 H 1.101312 0.000000 23 H 1.105144 1.758276 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9050725 1.0086499 0.9448418 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5587269755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000007 0.000000 0.000040 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.836517024402E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-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 0.009699604 0.017844400 -0.023613716 2 1 -0.006292969 -0.006171048 0.008901543 3 6 0.009699875 -0.017846287 -0.023613403 4 1 -0.006292917 0.006170642 0.008901510 5 6 0.019223149 0.000001991 0.020795016 6 8 -0.004772977 0.020550157 0.001109397 7 8 -0.004775137 -0.020550091 0.001107005 8 1 0.000798856 -0.000000036 -0.004585955 9 1 -0.003685900 0.000000221 0.001292853 10 6 -0.032330328 -0.000262778 0.009536020 11 1 0.004861431 -0.001115801 -0.000494823 12 6 0.018852864 0.022974607 0.003808251 13 1 -0.000843712 -0.000676094 0.000747293 14 6 0.018852700 -0.022972486 0.003805516 15 1 -0.000843667 0.000676085 0.000747245 16 6 -0.032329897 0.000260958 0.009539205 17 1 0.004861457 0.001115936 -0.000495426 18 6 0.001264531 0.007043330 -0.010667741 19 1 0.003046278 0.001132618 0.000553536 20 1 -0.001651582 -0.000394528 0.001371159 21 6 0.001263723 -0.007043638 -0.010668883 22 1 0.003046767 -0.001132830 0.000554347 23 1 -0.001652149 0.000394669 0.001370050 ------------------------------------------------------------------- Cartesian Forces: Max 0.032330328 RMS 0.011078524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000455567 Magnitude of corrector gradient = 0.0925574033 Magnitude of analytic gradient = 0.0920251278 Magnitude of difference = 0.0182070475 Angle between gradients (degrees)= 11.3168 Pt 43 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.002948523 at pt 33 Maximum DWI gradient std dev = 1.731642602 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 = 0.25009 NET REACTION COORDINATE UP TO THIS POINT = 0.25009 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755245 -0.683595 -0.972676 2 1 0 0.440744 -1.385417 -1.719779 3 6 0 0.755244 0.683568 -0.972704 4 1 0 0.440721 1.385368 -1.719817 5 6 0 2.392636 0.000012 0.447600 6 8 0 1.794356 1.155331 -0.165090 7 8 0 1.794350 -1.155330 -0.165031 8 1 0 3.471058 0.000006 0.237458 9 1 0 2.161406 0.000039 1.523320 10 6 0 -1.246322 1.368840 0.108574 11 1 0 -1.094911 2.442647 0.009616 12 6 0 -2.125502 0.715926 -0.705233 13 1 0 -2.672280 1.238744 -1.485662 14 6 0 -2.125478 -0.715976 -0.705219 15 1 0 -2.672235 -1.238829 -1.485637 16 6 0 -1.246270 -1.368837 0.108601 17 1 0 -1.094820 -2.442641 0.009679 18 6 0 -0.814725 -0.776003 1.430457 19 1 0 0.172723 -1.175797 1.726475 20 1 0 -1.529309 -1.141763 2.197632 21 6 0 -0.814708 0.776056 1.430429 22 1 0 0.172773 1.175844 1.726352 23 1 0 -1.529218 1.141864 2.197650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072207 0.000000 3 C 1.367164 2.222101 0.000000 4 H 2.222106 2.770785 1.072206 0.000000 5 C 2.272785 3.229060 2.272788 3.229068 0.000000 6 O 2.261326 3.271807 1.398054 2.074228 1.438085 7 O 1.398057 2.074230 2.261332 3.271822 1.438081 8 H 3.050799 3.864321 3.050802 3.864336 1.098705 9 H 2.945274 3.924010 2.945274 3.924007 1.100291 10 C 3.063962 3.711469 2.375927 2.487850 3.902646 11 H 3.763159 4.472484 2.735395 2.543018 4.280336 12 C 3.213859 3.468511 2.893318 2.839548 4.717535 13 H 3.963139 4.078229 3.509881 3.125236 5.561055 14 C 2.893294 2.839539 3.213850 3.468491 4.717519 15 H 3.509849 3.125212 3.963121 4.078204 5.561030 16 C 2.375874 2.487823 3.063927 3.711428 3.902602 17 H 2.735325 2.542972 3.763110 4.472437 4.280267 18 C 2.872001 3.445515 3.220300 4.021429 3.443163 19 H 2.804819 3.463011 3.328985 4.302130 2.818876 20 H 3.934459 4.391650 4.313010 5.061010 4.443864 21 C 3.220287 4.021435 2.871994 3.445491 3.443146 22 H 3.328895 4.302056 2.804731 3.462915 2.818791 23 H 4.313008 5.061042 3.934456 4.391640 4.443809 6 7 8 9 10 6 O 0.000000 7 O 2.310661 0.000000 8 H 2.075608 2.075608 0.000000 9 H 2.078498 2.078494 1.835382 0.000000 10 C 3.060425 3.961310 4.913653 3.935446 0.000000 11 H 3.167896 4.617766 5.183288 4.342952 1.088934 12 C 3.981221 4.377061 5.720375 4.884314 1.364382 13 H 4.658509 5.237026 6.499555 5.826910 2.142865 14 C 4.377057 3.981192 5.720357 4.884305 2.404503 15 H 5.237011 4.658472 6.499525 5.826895 3.372637 16 C 3.961279 3.060364 4.913605 3.935417 2.737677 17 H 4.617714 3.167807 5.183208 4.342903 3.815773 18 C 3.617060 3.081679 4.515902 3.077047 2.556169 19 H 3.412018 2.491563 3.805088 2.319208 3.332638 20 H 4.680369 4.077877 5.490865 3.921708 3.278319 21 C 3.081679 3.617033 4.515885 3.077026 1.511616 22 H 2.491487 3.411922 3.805008 2.319138 2.160621 23 H 4.077850 4.680327 5.490806 3.921631 2.120327 11 12 13 14 15 11 H 0.000000 12 C 2.134172 0.000000 13 H 2.484619 1.086910 0.000000 14 C 3.398522 1.431902 2.174630 0.000000 15 H 4.275161 2.174630 2.477573 1.086910 0.000000 16 C 3.815772 2.404499 3.372634 1.364382 2.142866 17 H 4.885288 3.398522 4.275163 2.134176 2.484627 18 C 3.529447 2.916361 4.001683 2.506549 3.488289 19 H 4.200909 3.843653 4.923604 3.377321 4.291320 20 H 4.221861 3.497583 4.532092 2.993870 3.857743 21 C 2.207882 2.506561 3.488300 2.916379 4.001701 22 H 2.481732 3.377307 4.291308 3.843628 4.923575 23 H 2.582276 2.993946 3.857819 3.497676 4.532195 16 17 18 19 20 16 C 0.000000 17 H 1.088934 0.000000 18 C 1.511617 2.207883 0.000000 19 H 2.160630 2.481723 1.105675 0.000000 20 H 2.120313 2.582287 1.110392 1.766370 0.000000 21 C 2.556177 3.529448 1.552059 2.207351 2.185701 22 H 3.332597 4.200856 2.207354 2.351641 2.913845 23 H 3.278384 4.221918 2.185703 2.913788 2.283627 21 22 23 21 C 0.000000 22 H 1.105676 0.000000 23 H 1.110391 1.766366 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9013107 1.0073290 0.9429057 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4255904925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000309 0.000000 0.000672 Rot= 1.000000 0.000000 -0.000119 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) = -0.161242974236E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.22D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=7.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.20D-04 Max=1.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.49D-05 Max=4.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.43D-06 Max=8.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=9.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.58D-07 Max=1.84D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.07D-08 Max=3.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.97D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013444814 0.010542813 -0.021908713 2 1 -0.005538415 -0.004367590 0.007367339 3 6 0.013444797 -0.010544499 -0.021908250 4 1 -0.005538349 0.004367395 0.007367234 5 6 0.013079098 0.000001363 0.013826555 6 8 -0.003423981 0.013720937 0.002372700 7 8 -0.003425436 -0.013720485 0.002370671 8 1 0.000166230 -0.000000025 -0.002646259 9 1 -0.001788193 0.000000117 0.000404420 10 6 -0.026868215 0.004825398 0.013367561 11 1 0.003240372 -0.000652588 -0.000066607 12 6 0.011734999 0.012796624 0.000322555 13 1 -0.000291190 -0.000490589 0.000135351 14 6 0.011735461 -0.012795504 0.000320971 15 1 -0.000291139 0.000490606 0.000135199 16 6 -0.026869195 -0.004826331 0.013369719 17 1 0.003240436 0.000652760 -0.000066970 18 6 0.001003543 0.004715399 -0.007054785 19 1 0.000844374 0.001176193 -0.000539280 20 1 0.000126600 0.000255941 0.000213107 21 6 0.001003215 -0.004715693 -0.007056081 22 1 0.000844247 -0.001176387 -0.000538681 23 1 0.000125927 -0.000255855 0.000212245 ------------------------------------------------------------------- Cartesian Forces: Max 0.026869195 RMS 0.008647978 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 = 0.000032798 at pt 28 Maximum DWI gradient std dev = 0.068198897 at pt 34 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 0.754147 -0.683691 -0.972346 2 1 0 0.439857 -1.385874 -1.717413 3 6 0 0.754146 0.683664 -0.972374 4 1 0 0.439834 1.385825 -1.717451 5 6 0 2.392823 0.000012 0.447937 6 8 0 1.794046 1.155586 -0.165183 7 8 0 1.794040 -1.155585 -0.165124 8 1 0 3.470825 0.000006 0.236346 9 1 0 2.160576 0.000039 1.523392 10 6 0 -1.245473 1.368604 0.108312 11 1 0 -1.092800 2.441918 0.009054 12 6 0 -2.125014 0.716082 -0.705388 13 1 0 -2.672780 1.238788 -1.484982 14 6 0 -2.124990 -0.716132 -0.705373 15 1 0 -2.672736 -1.238873 -1.484957 16 6 0 -1.245421 -1.368600 0.108339 17 1 0 -1.092710 -2.441912 0.009117 18 6 0 -0.814619 -0.775861 1.430303 19 1 0 0.172986 -1.175503 1.727265 20 1 0 -1.530039 -1.141801 2.197164 21 6 0 -0.814602 0.775915 1.430275 22 1 0 0.173036 1.175549 1.727143 23 1 0 -1.529948 1.141902 2.197182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070964 0.000000 3 C 1.367355 2.221902 0.000000 4 H 2.221907 2.771699 1.070963 0.000000 5 C 2.273745 3.228544 2.273747 3.228552 0.000000 6 O 2.261823 3.271431 1.398449 2.072785 1.438680 7 O 1.398452 2.072787 2.261829 3.271446 1.438677 8 H 3.051020 3.863238 3.051023 3.863253 1.098571 9 H 2.945206 3.922301 2.945206 3.922298 1.100246 10 C 3.062387 3.709550 2.373921 2.484747 3.901998 11 H 3.760823 4.470092 2.732374 2.538724 4.278445 12 C 3.212506 3.467128 2.891694 2.837476 4.717390 13 H 3.962644 4.078160 3.509238 3.124744 5.561572 14 C 2.891669 2.837467 3.212497 3.467109 4.717374 15 H 3.509205 3.124721 3.962626 4.078135 5.561547 16 C 2.373868 2.484720 3.062352 3.709508 3.901955 17 H 2.732304 2.538677 3.760774 4.470044 4.278375 18 C 2.870931 3.442955 3.219331 4.019315 3.443067 19 H 2.804911 3.461399 3.329009 4.300893 2.818899 20 H 3.933594 4.389075 4.312285 5.059003 4.444365 21 C 3.219318 4.019321 2.870924 3.442932 3.443049 22 H 3.328919 4.300819 2.804823 3.461304 2.818814 23 H 4.312283 5.059035 3.933592 4.389064 4.444311 6 7 8 9 10 6 O 0.000000 7 O 2.311170 0.000000 8 H 2.075615 2.075615 0.000000 9 H 2.078682 2.078678 1.836638 0.000000 10 C 3.059224 3.960421 4.912527 3.934030 0.000000 11 H 3.165263 4.615865 5.180856 4.340558 1.088652 12 C 3.980454 4.376529 5.719531 4.883284 1.364362 13 H 4.658468 5.237130 6.499341 5.826332 2.143046 14 C 4.376525 3.980425 5.719513 4.883275 2.404528 15 H 5.237115 4.658431 6.499311 5.826317 3.372614 16 C 3.960390 3.059163 4.912479 3.934001 2.737205 17 H 4.615813 3.165173 5.180777 4.340510 3.814867 18 C 3.616794 3.081344 4.515810 3.076113 2.555783 19 H 3.412209 2.491857 3.805313 2.318184 3.332494 20 H 4.680621 4.078002 5.491555 3.921532 3.278173 21 C 3.081344 3.616767 4.515793 3.076092 1.511462 22 H 2.491780 3.412113 3.805232 2.318114 2.161030 23 H 4.077976 4.680580 5.491496 3.921455 2.120306 11 12 13 14 15 11 H 0.000000 12 C 2.134104 0.000000 13 H 2.485156 1.086755 0.000000 14 C 3.398396 1.432214 2.174759 0.000000 15 H 4.275101 2.174760 2.477662 1.086755 0.000000 16 C 3.814866 2.404524 3.372611 1.364362 2.143047 17 H 4.883830 3.398396 4.275104 2.134108 2.485164 18 C 3.528659 2.916197 4.001308 2.506342 3.487939 19 H 4.200023 3.844047 4.923994 3.377787 4.291913 20 H 4.221617 3.497218 4.531144 2.993307 3.856579 21 C 2.207448 2.506355 3.487951 2.916215 4.001326 22 H 2.481503 3.377772 4.291901 3.844023 4.923966 23 H 2.582449 2.993382 3.856655 3.497311 4.531247 16 17 18 19 20 16 C 0.000000 17 H 1.088652 0.000000 18 C 1.511462 2.207449 0.000000 19 H 2.161038 2.481493 1.106013 0.000000 20 H 2.120292 2.582459 1.110772 1.766985 0.000000 21 C 2.555791 3.528660 1.551776 2.207162 2.185773 22 H 3.332453 4.199970 2.207165 2.351052 2.914018 23 H 3.278237 4.221673 2.185775 2.913961 2.283703 21 22 23 21 C 0.000000 22 H 1.106014 0.000000 23 H 1.110771 1.766981 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9015544 1.0077556 0.9432163 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4545155462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000006 0.000000 0.000051 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) = -0.161242532159E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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 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 0.013851019 0.010945118 -0.021292779 2 1 -0.005713446 -0.004681100 0.006848427 3 6 0.013850983 -0.010946763 -0.021292287 4 1 -0.005713387 0.004680894 0.006848320 5 6 0.012550089 0.000001314 0.013299965 6 8 -0.003399612 0.013250432 0.002448987 7 8 -0.003401020 -0.013249953 0.002446992 8 1 0.000189482 -0.000000025 -0.002539157 9 1 -0.001682317 0.000000110 0.000380958 10 6 -0.026764319 0.004826586 0.013341325 11 1 0.003194306 -0.000488575 -0.000069019 12 6 0.011589590 0.012386872 0.000358998 13 1 -0.000266090 -0.000456214 0.000071401 14 6 0.011590070 -0.012385781 0.000357456 15 1 -0.000266035 0.000456233 0.000071248 16 6 -0.026765372 -0.004827490 0.013343443 17 1 0.003194383 0.000488742 -0.000069364 18 6 0.001047001 0.004567008 -0.006789954 19 1 0.000681051 0.001194561 -0.000593452 20 1 0.000253356 0.000305062 0.000106725 21 6 0.001046720 -0.004567290 -0.006791244 22 1 0.000680876 -0.001194760 -0.000592867 23 1 0.000252672 -0.000304981 0.000105879 ------------------------------------------------------------------- Cartesian Forces: Max 0.026765372 RMS 0.008543663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000003650 Magnitude of corrector gradient = 0.0710380241 Magnitude of analytic gradient = 0.0709689941 Magnitude of difference = 0.0001798006 Angle between gradients (degrees)= 0.1340 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000046797 at pt 30 Maximum DWI gradient std dev = 0.044432553 at pt 59 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 = 0.26869 NET REACTION COORDINATE UP TO THIS POINT = 0.51879 # OF POINTS ALONG THE PATH = 44 # 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 0.762490 -0.679251 -0.983225 2 1 0 0.407541 -1.410423 -1.680908 3 6 0 0.762489 0.679223 -0.983253 4 1 0 0.407518 1.410373 -1.680947 5 6 0 2.398046 0.000013 0.453259 6 8 0 1.793061 1.159673 -0.163991 7 8 0 1.793055 -1.159671 -0.163933 8 1 0 3.471917 0.000006 0.225010 9 1 0 2.154393 0.000040 1.525288 10 6 0 -1.258937 1.372044 0.115825 11 1 0 -1.078638 2.440671 0.010196 12 6 0 -2.120349 0.720868 -0.705674 13 1 0 -2.672691 1.236381 -1.486197 14 6 0 -2.120324 -0.720917 -0.705660 15 1 0 -2.672646 -1.236466 -1.486173 16 6 0 -1.258886 -1.372041 0.115853 17 1 0 -1.078547 -2.440665 0.010257 18 6 0 -0.814267 -0.773897 1.427329 19 1 0 0.176206 -1.169610 1.721930 20 1 0 -1.526754 -1.139639 2.198842 21 6 0 -0.814250 0.773951 1.427300 22 1 0 0.176255 1.169655 1.721811 23 1 0 -1.526667 1.139739 2.198855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071150 0.000000 3 C 1.358474 2.231442 0.000000 4 H 2.231446 2.820797 1.071150 0.000000 5 C 2.280336 3.241313 2.280338 3.241320 0.000000 6 O 2.261606 3.290303 1.401464 2.069718 1.446311 7 O 1.401466 2.069719 2.261611 3.290315 1.446309 8 H 3.043390 3.874563 3.043392 3.874577 1.097860 9 H 2.948130 3.914153 2.948129 3.914148 1.099369 10 C 3.082513 3.707765 2.402943 2.450904 3.920441 11 H 3.756401 4.460885 2.734847 2.475911 4.270884 12 C 3.216850 3.447276 2.896470 2.795833 4.720027 13 H 3.965235 4.065872 3.516225 3.091260 5.567986 14 C 2.896445 2.795824 3.216840 3.447256 4.720011 15 H 3.516191 3.091235 3.965217 4.065846 5.567961 16 C 2.402892 2.450878 3.082478 3.707724 3.920399 17 H 2.734776 2.475862 3.756351 4.460835 4.270814 18 C 2.881994 3.399870 3.226240 3.990636 3.444808 19 H 2.811057 3.419183 3.328652 4.276610 2.813204 20 H 3.946916 4.343649 4.321414 5.029586 4.444089 21 C 3.226226 3.990642 2.881986 3.399846 3.444791 22 H 3.328565 4.276540 2.810972 3.419091 2.813120 23 H 4.321411 5.029617 3.946912 4.343636 4.444035 6 7 8 9 10 6 O 0.000000 7 O 2.319344 0.000000 8 H 2.077187 2.077187 0.000000 9 H 2.080619 2.080616 1.851106 0.000000 10 C 3.072148 3.975236 4.927007 3.939519 0.000000 11 H 3.149278 4.608623 5.168224 4.324891 1.088866 12 C 3.975015 4.375459 5.714827 4.875470 1.356805 13 H 4.658009 5.237589 6.497158 5.822227 2.140929 14 C 4.375455 3.974986 5.714809 4.875461 2.407761 15 H 5.237574 4.657972 6.497127 5.822212 3.371838 16 C 3.975207 3.072088 4.926959 3.939491 2.744085 17 H 4.608571 3.149187 5.168144 4.324842 3.818433 18 C 3.615128 3.078809 4.518392 3.069449 2.553985 19 H 3.405360 2.484105 3.804008 2.306506 3.331549 20 H 4.678781 4.074830 5.493771 3.911955 3.274025 21 C 3.078809 3.615101 4.518376 3.069427 1.508453 22 H 2.484031 3.405266 3.803930 2.306437 2.163314 23 H 4.074805 4.678740 5.493714 3.911880 2.112974 11 12 13 14 15 11 H 0.000000 12 C 2.134327 0.000000 13 H 2.496099 1.086302 0.000000 14 C 3.404879 1.441786 2.178386 0.000000 15 H 4.278004 2.178387 2.472847 1.086301 0.000000 16 C 3.818432 2.407757 3.371835 1.356805 2.140931 17 H 4.881336 3.404879 4.278006 2.134331 2.496107 18 C 3.523012 2.913739 3.997949 2.501647 3.486551 19 H 4.187935 3.839445 4.919054 3.371731 4.290962 20 H 4.220143 3.500008 4.531905 2.993958 3.860283 21 C 2.203643 2.501658 3.486562 2.913757 3.997967 22 H 2.473836 3.371718 4.290951 3.839421 4.919026 23 H 2.585224 2.994028 3.860352 3.500097 4.532003 16 17 18 19 20 16 C 0.000000 17 H 1.088866 0.000000 18 C 1.508454 2.203645 0.000000 19 H 2.163320 2.473825 1.106533 0.000000 20 H 2.112962 2.585240 1.112042 1.768734 0.000000 21 C 2.553992 3.523013 1.547848 2.201191 2.182834 22 H 3.331509 4.187882 2.201193 2.339266 2.908718 23 H 3.274087 4.220197 2.182836 2.908664 2.279378 21 22 23 21 C 0.000000 22 H 1.106534 0.000000 23 H 1.112041 1.768730 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8967084 1.0061643 0.9410768 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3164771954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000329 0.000000 0.000626 Rot= 1.000000 0.000000 -0.000115 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) = -0.221339915737E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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=1.20D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.05D-03 Max=3.61D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=6.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.16D-05 Max=3.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.58D-06 Max=7.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.00D-06 Max=8.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.34D-07 Max=1.40D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.38D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.28D-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 0.015197249 0.005066468 -0.019262675 2 1 -0.004205255 -0.002604572 0.005427276 3 6 0.015196948 -0.005067808 -0.019262145 4 1 -0.004205155 0.002604458 0.005427206 5 6 0.007616670 0.000000829 0.007416425 6 8 -0.002000911 0.007832036 0.003151146 7 8 -0.002001729 -0.007831356 0.003149470 8 1 0.000110500 -0.000000018 -0.001276330 9 1 -0.000487580 0.000000042 0.000236606 10 6 -0.022475770 0.007392718 0.013949938 11 1 0.001503804 -0.000119195 0.000368711 12 6 0.006705802 0.006165647 -0.001393591 13 1 0.000205571 -0.000319136 -0.000328406 14 6 0.006706422 -0.006165040 -0.001394501 15 1 0.000205676 0.000319189 -0.000328581 16 6 -0.022477439 -0.007393238 0.013951585 17 1 0.001503860 0.000119349 0.000368553 18 6 0.000373520 0.002943333 -0.004552883 19 1 0.000433682 0.000712597 -0.000957832 20 1 0.000644055 0.000349283 0.000411126 21 6 0.000373141 -0.002943682 -0.004554130 22 1 0.000433423 -0.000712666 -0.000957438 23 1 0.000643516 -0.000349239 0.000410471 ------------------------------------------------------------------- Cartesian Forces: Max 0.022477439 RMS 0.006995352 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 = 0.000004513 at pt 20 Maximum DWI gradient std dev = 0.011027289 at pt 71 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 = 0.26876 NET REACTION COORDINATE UP TO THIS POINT = 0.78755 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772894 -0.676607 -0.995124 2 1 0 0.378438 -1.428535 -1.647157 3 6 0 0.772893 0.676578 -0.995151 4 1 0 0.378416 1.428485 -1.647196 5 6 0 2.401992 0.000013 0.456802 6 8 0 1.792389 1.162613 -0.162318 7 8 0 1.792382 -1.162611 -0.162261 8 1 0 3.472985 0.000006 0.217826 9 1 0 2.153334 0.000040 1.526962 10 6 0 -1.273103 1.377181 0.124832 11 1 0 -1.072559 2.441679 0.014602 12 6 0 -2.116823 0.723897 -0.706751 13 1 0 -2.669753 1.234277 -1.489929 14 6 0 -2.116798 -0.723945 -0.706737 15 1 0 -2.669707 -1.234361 -1.489907 16 6 0 -1.273053 -1.377178 0.124861 17 1 0 -1.072468 -2.441671 0.014663 18 6 0 -0.814207 -0.772393 1.424950 19 1 0 0.179494 -1.165355 1.713556 20 1 0 -1.520730 -1.136970 2.203594 21 6 0 -0.814190 0.772446 1.424921 22 1 0 0.179540 1.165400 1.713439 23 1 0 -1.520646 1.137071 2.203602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070579 0.000000 3 C 1.353185 2.238796 0.000000 4 H 2.238799 2.857020 1.070579 0.000000 5 C 2.284702 3.249949 2.284704 3.249954 0.000000 6 O 2.261783 3.304248 1.403286 2.067576 1.451401 7 O 1.403288 2.067576 2.261787 3.304257 1.451399 8 H 3.036370 3.885243 3.036372 3.885256 1.097331 9 H 2.953706 3.907188 2.953705 3.907182 1.098669 10 C 3.107805 3.706694 2.435428 2.422856 3.938670 11 H 3.761509 4.454817 2.746066 2.427646 4.269634 12 C 3.224133 3.426902 2.904457 2.758097 4.722028 13 H 3.968391 4.050526 3.522448 3.058395 5.570975 14 C 2.904433 2.758087 3.224122 3.426881 4.722013 15 H 3.522414 3.058369 3.968371 4.050499 5.570950 16 C 2.435378 2.422831 3.107771 3.706654 3.938629 17 H 2.745994 2.427595 3.761457 4.454766 4.269564 18 C 2.895656 3.360174 3.236556 3.962865 3.446427 19 H 2.815661 3.376868 3.328954 4.249968 2.806602 20 H 3.962883 4.303502 4.333778 5.001689 4.442045 21 C 3.236543 3.962871 2.895647 3.360149 3.446409 22 H 3.328870 4.249903 2.815578 3.376779 2.806520 23 H 4.333774 5.001720 3.962877 4.303487 4.441993 6 7 8 9 10 6 O 0.000000 7 O 2.325224 0.000000 8 H 2.078597 2.078598 0.000000 9 H 2.082192 2.082191 1.858848 0.000000 10 C 3.086379 3.991262 4.942733 3.950058 0.000000 11 H 3.142489 4.607611 5.163820 4.319169 1.088817 12 C 3.971249 4.374616 5.711813 4.873159 1.352839 13 H 4.656006 5.236261 6.494080 5.821266 2.139744 14 C 4.374613 3.971218 5.711794 4.873150 2.412066 15 H 5.236246 4.655967 6.494049 5.821251 3.373134 16 C 3.991234 3.086320 4.942687 3.950031 2.754359 17 H 4.607558 3.142398 5.163739 4.319120 3.825706 18 C 3.613587 3.076657 4.520371 3.068119 2.553735 19 H 3.397024 2.473885 3.800310 2.299784 3.331452 20 H 4.675723 4.071197 5.493011 3.905044 3.271624 21 C 3.076656 3.613560 4.520355 3.068098 1.505502 22 H 2.473814 3.396933 3.800234 2.299718 2.163029 23 H 4.071171 4.675682 5.492956 3.904972 2.107181 11 12 13 14 15 11 H 0.000000 12 C 2.135793 0.000000 13 H 2.504488 1.086088 0.000000 14 C 3.410563 1.447842 2.180317 0.000000 15 H 4.281086 2.180318 2.468638 1.086088 0.000000 16 C 3.825705 2.412062 3.373131 1.352840 2.139746 17 H 4.883350 3.410562 4.281087 2.135796 2.504496 18 C 3.519387 2.912017 3.995785 2.498636 3.486070 19 H 4.179088 3.834088 4.913121 3.365356 4.287759 20 H 4.218918 3.505461 4.537089 2.999319 3.869312 21 C 2.200475 2.498646 3.486079 2.912034 3.995802 22 H 2.466310 3.365342 4.287748 3.834064 4.913093 23 H 2.587373 2.999382 3.869375 3.505545 4.537183 16 17 18 19 20 16 C 0.000000 17 H 1.088817 0.000000 18 C 1.505502 2.200477 0.000000 19 H 2.163033 2.466299 1.106866 0.000000 20 H 2.107171 2.587393 1.112824 1.769662 0.000000 21 C 2.553741 3.519387 1.544840 2.196769 2.179771 22 H 3.331413 4.179035 2.196771 2.330756 2.903804 23 H 3.271683 4.218970 2.179772 2.903754 2.274041 21 22 23 21 C 0.000000 22 H 1.106868 0.000000 23 H 1.112823 1.769659 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8905362 1.0037825 0.9384477 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.1165464449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000256 0.000000 0.000634 Rot= 1.000000 0.000000 -0.000110 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) = -0.268784900305E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.20D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.02D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.48D-04 Max=6.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=3.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.88D-06 Max=7.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.25D-07 Max=7.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.28D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.32D-08 Max=2.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.27D-09 Max=3.73D-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 0.015015178 0.002118855 -0.016656926 2 1 -0.002658360 -0.001266545 0.003648029 3 6 0.015014796 -0.002119903 -0.016656354 4 1 -0.002658266 0.001266494 0.003647984 5 6 0.004555346 0.000000481 0.003596550 6 8 -0.000763887 0.004196172 0.003318007 7 8 -0.000764214 -0.004195452 0.003316636 8 1 0.000121342 -0.000000008 -0.000603248 9 1 0.000128354 0.000000002 0.000174833 10 6 -0.019602069 0.007675823 0.012661051 11 1 0.000072989 0.000239529 0.000718556 12 6 0.004009500 0.003116728 -0.001715187 13 1 0.000490588 -0.000224653 -0.000546842 14 6 0.004010006 -0.003116252 -0.001715797 15 1 0.000490735 0.000224723 -0.000547004 16 6 -0.019603861 -0.007676229 0.012662553 17 1 0.000073011 -0.000239445 0.000718508 18 6 -0.000189030 0.001591012 -0.002621669 19 1 0.000375129 0.000385118 -0.001115115 20 1 0.000848884 0.000317004 0.000726790 21 6 -0.000189521 -0.001591351 -0.002622793 22 1 0.000374867 -0.000385108 -0.001114858 23 1 0.000848484 -0.000316994 0.000726294 ------------------------------------------------------------------- Cartesian Forces: Max 0.019603861 RMS 0.005949935 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 = 0.000003672 at pt 27 Maximum DWI gradient std dev = 0.011063467 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 1.05642 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785032 -0.675096 -1.007609 2 1 0 0.357440 -1.439767 -1.621779 3 6 0 0.785031 0.675066 -1.007636 4 1 0 0.357419 1.439716 -1.621819 5 6 0 2.405015 0.000014 0.458800 6 8 0 1.792236 1.164479 -0.160309 7 8 0 1.792229 -1.164477 -0.160252 8 1 0 3.474329 0.000006 0.213502 9 1 0 2.155949 0.000040 1.528429 10 6 0 -1.288385 1.383200 0.134541 11 1 0 -1.077193 2.445441 0.022919 12 6 0 -2.114175 0.725847 -0.708099 13 1 0 -2.664283 1.232353 -1.495793 14 6 0 -2.114150 -0.725895 -0.708086 15 1 0 -2.664235 -1.232436 -1.495772 16 6 0 -1.288337 -1.383197 0.134571 17 1 0 -1.077102 -2.445432 0.022979 18 6 0 -0.814534 -0.771495 1.423431 19 1 0 0.183130 -1.162529 1.702356 20 1 0 -1.511930 -1.134269 2.211813 21 6 0 -0.814518 0.771548 1.423401 22 1 0 0.183174 1.162575 1.702242 23 1 0 -1.511850 1.134369 2.211817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069936 0.000000 3 C 1.350162 2.243329 0.000000 4 H 2.243331 2.879484 1.069935 0.000000 5 C 2.287023 3.254895 2.287024 3.254899 0.000000 6 O 2.261949 3.313100 1.404262 2.066511 1.454226 7 O 1.404263 2.066511 2.261952 3.313107 1.454225 8 H 3.029718 3.893096 3.029721 3.893109 1.097089 9 H 2.960863 3.902754 2.960862 3.902747 1.098244 10 C 3.136901 3.709791 2.470845 2.407626 3.957215 11 H 3.777250 4.456237 2.768420 2.403072 4.277368 12 C 3.233844 3.410803 2.915081 2.730068 4.723512 13 H 3.971707 4.035704 3.527978 3.031429 5.571075 14 C 2.915056 2.730056 3.233832 3.410782 4.723497 15 H 3.527942 3.031400 3.971685 4.035676 5.571049 16 C 2.470798 2.407602 3.136868 3.709751 3.957176 17 H 2.768347 2.403020 3.777197 4.456185 4.277299 18 C 2.911676 3.330678 3.249805 3.941633 3.448367 19 H 2.818473 3.340228 3.329129 4.225186 2.799055 20 H 3.981401 4.276015 4.349089 4.981626 4.438706 21 C 3.249792 3.941639 2.911667 3.330652 3.448349 22 H 3.329047 4.225123 2.818392 3.340141 2.798977 23 H 4.349084 4.981654 3.981393 4.275998 4.438655 6 7 8 9 10 6 O 0.000000 7 O 2.328956 0.000000 8 H 2.079704 2.079705 0.000000 9 H 2.083276 2.083275 1.862031 0.000000 10 C 3.102419 4.008459 4.960132 3.964781 0.000000 11 H 3.147707 4.615045 5.170380 4.324321 1.088768 12 C 3.968944 4.374180 5.710304 4.874711 1.350587 13 H 4.652815 5.233446 6.490217 5.822297 2.138654 14 C 4.374177 3.968914 5.710285 4.874702 2.416648 15 H 5.233431 4.652774 6.490185 5.822282 3.375269 16 C 4.008433 3.102361 4.960087 3.964756 2.766397 17 H 4.614992 3.147615 5.170299 4.324272 3.836080 18 C 3.612683 3.075338 4.522553 3.070840 2.555089 19 H 3.387286 2.461405 3.794755 2.296482 3.332287 20 H 4.672121 4.067564 5.490228 3.899616 3.271495 21 C 3.075337 3.612655 4.522537 3.070819 1.503272 22 H 2.461337 3.387198 3.794682 2.296419 2.161445 23 H 4.067538 4.672081 5.490175 3.899547 2.104026 11 12 13 14 15 11 H 0.000000 12 C 2.136989 0.000000 13 H 2.509367 1.086107 0.000000 14 C 3.415701 1.451741 2.181253 0.000000 15 H 4.283912 2.181254 2.464789 1.086107 0.000000 16 C 3.836081 2.416644 3.375266 1.350587 2.138655 17 H 4.890873 3.415700 4.283914 2.136992 2.509374 18 C 3.518394 2.911103 3.994852 2.496887 3.486490 19 H 4.174491 3.828037 4.906259 3.358329 4.282570 20 H 4.218361 3.514059 4.546994 3.009194 3.883765 21 C 2.198241 2.496895 3.486497 2.911118 3.994869 22 H 2.460568 3.358316 4.282558 3.828014 4.906232 23 H 2.588263 3.009251 3.883822 3.514140 4.547084 16 17 18 19 20 16 C 0.000000 17 H 1.088768 0.000000 18 C 1.503272 2.198243 0.000000 19 H 2.161448 2.460555 1.107268 0.000000 20 H 2.104018 2.588285 1.113334 1.770191 0.000000 21 C 2.555095 3.518393 1.543042 2.194031 2.177180 22 H 3.332250 4.174438 2.194033 2.325104 2.899747 23 H 3.271551 4.218411 2.177181 2.899698 2.268638 21 22 23 21 C 0.000000 22 H 1.107269 0.000000 23 H 1.113333 1.770188 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8832257 1.0004742 0.9353092 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8396073599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000139 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000101 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) = -0.307635921252E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.30D-04 Max=5.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=2.96D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.31D-06 Max=6.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.69D-07 Max=7.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.25D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.28D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013988600 0.000886299 -0.014124318 2 1 -0.001372471 -0.000527912 0.002086552 3 6 0.013988208 -0.000887100 -0.014123765 4 1 -0.001372389 0.000527879 0.002086513 5 6 0.003058595 0.000000274 0.001570537 6 8 0.000150486 0.002092365 0.003085919 7 8 0.000150478 -0.002091705 0.003084759 8 1 0.000132042 0.000000000 -0.000324628 9 1 0.000355611 -0.000000018 0.000121976 10 6 -0.017452719 0.006841602 0.010928716 11 1 -0.000929123 0.000462945 0.000957403 12 6 0.002555299 0.001712255 -0.001555644 13 1 0.000600196 -0.000178634 -0.000605760 14 6 0.002555689 -0.001711804 -0.001556021 15 1 0.000600351 0.000178705 -0.000605904 16 6 -0.017454392 -0.006841981 0.010930078 17 1 -0.000929149 -0.000462915 0.000957413 18 6 -0.000601812 0.000659845 -0.001168784 19 1 0.000330213 0.000221931 -0.001167269 20 1 0.000959493 0.000247097 0.000879734 21 6 -0.000602363 -0.000660139 -0.001169764 22 1 0.000329968 -0.000221890 -0.001167095 23 1 0.000959190 -0.000247101 0.000879352 ------------------------------------------------------------------- Cartesian Forces: Max 0.017454392 RMS 0.005145400 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 = 0.000002027 at pt 26 Maximum DWI gradient std dev = 0.009150367 at pt 35 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 = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 1.32545 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798032 -0.674218 -1.020048 2 1 0 0.345894 -1.445771 -1.606395 3 6 0 0.798030 0.674188 -1.020075 4 1 0 0.345874 1.445719 -1.606435 5 6 0 2.407625 0.000014 0.459797 6 8 0 1.792594 1.165557 -0.158208 7 8 0 1.792587 -1.165554 -0.158153 8 1 0 3.475954 0.000006 0.210435 9 1 0 2.160413 0.000040 1.529606 10 6 0 -1.304378 1.389265 0.144345 11 1 0 -1.091584 2.451393 0.034764 12 6 0 -2.112146 0.727152 -0.709513 13 1 0 -2.657430 1.230517 -1.502750 14 6 0 -2.112121 -0.727200 -0.709500 15 1 0 -2.657381 -1.230599 -1.502731 16 6 0 -1.304331 -1.389263 0.144376 17 1 0 -1.091493 -2.451385 0.034824 18 6 0 -0.815250 -0.771115 1.422778 19 1 0 0.186979 -1.160516 1.689069 20 1 0 -1.500953 -1.132065 2.222496 21 6 0 -0.815235 0.771168 1.422747 22 1 0 0.187020 1.160562 1.688956 23 1 0 -1.500875 1.132166 2.222495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069357 0.000000 3 C 1.348407 2.245534 0.000000 4 H 2.245536 2.891489 1.069356 0.000000 5 C 2.288083 3.257327 2.288084 3.257330 0.000000 6 O 2.262011 3.318014 1.404783 2.066120 1.455570 7 O 1.404783 2.066119 2.262014 3.318019 1.455569 8 H 3.023233 3.897232 3.023236 3.897243 1.097045 9 H 2.968407 3.900942 2.968406 3.900935 1.098000 10 C 3.167633 3.718322 2.507454 2.406605 3.975990 11 H 3.801674 4.466277 2.800318 2.402332 4.293527 12 C 3.244905 3.401169 2.927179 2.713424 4.724865 13 H 3.975076 4.024079 3.533084 3.012788 5.569606 14 C 2.927155 2.713411 3.244892 3.401148 4.724849 15 H 3.533047 3.012757 3.975052 4.024049 5.569579 16 C 2.507409 2.406582 3.167601 3.718284 3.975952 17 H 2.800246 2.402279 3.801620 4.466225 4.293458 18 C 2.929073 3.313504 3.264828 3.929210 3.450927 19 H 2.819431 3.311603 3.328511 4.204528 2.790915 20 H 4.001131 4.262589 4.366021 4.971564 4.434602 21 C 3.264815 3.929216 2.929062 3.313478 3.450909 22 H 3.328432 4.204468 2.819352 3.311518 2.790841 23 H 4.366015 4.971591 4.001121 4.262570 4.434552 6 7 8 9 10 6 O 0.000000 7 O 2.331111 0.000000 8 H 2.080410 2.080411 0.000000 9 H 2.083852 2.083851 1.863024 0.000000 10 C 3.119746 4.026139 4.978552 3.981667 0.000000 11 H 3.163715 4.630115 5.186768 4.338107 1.088763 12 C 3.967761 4.374160 5.709808 4.878228 1.349057 13 H 4.649164 5.229890 6.485951 5.824162 2.137492 14 C 4.374157 3.967730 5.709789 4.878219 2.420935 15 H 5.229874 4.649122 6.485917 5.824146 3.377450 16 C 4.026115 3.119691 4.978509 3.981642 2.778528 17 H 4.630063 3.163624 5.186687 4.338058 3.848104 18 C 3.612626 3.075019 4.525355 3.075819 2.557515 19 H 3.376544 2.447495 3.788209 2.294942 3.333422 20 H 4.668433 4.063990 5.486308 3.894530 3.273295 21 C 3.075017 3.612599 4.525339 3.075799 1.501871 22 H 2.447430 3.376459 3.788140 2.294883 2.159258 23 H 4.063964 4.668393 5.486255 3.894462 2.103193 11 12 13 14 15 11 H 0.000000 12 C 2.137405 0.000000 13 H 2.511247 1.086248 0.000000 14 C 3.420362 1.454352 2.181574 0.000000 15 H 4.286336 2.181575 2.461116 1.086248 0.000000 16 C 3.848105 2.420931 3.377447 1.349058 2.137494 17 H 4.902778 3.420361 4.286338 2.137408 2.511254 18 C 3.519589 2.910912 3.994856 2.496079 3.487574 19 H 4.173408 3.821317 4.898511 3.350635 4.275849 20 H 4.218403 3.525184 4.560339 3.022257 3.901839 21 C 2.196821 2.496086 3.487581 2.910927 3.994871 22 H 2.457117 3.350621 4.275837 3.821293 4.898483 23 H 2.587286 3.022310 3.901890 3.525260 4.560425 16 17 18 19 20 16 C 0.000000 17 H 1.088763 0.000000 18 C 1.501871 2.196823 0.000000 19 H 2.159261 2.457104 1.107703 0.000000 20 H 2.103186 2.587309 1.113563 1.770443 0.000000 21 C 2.557520 3.519587 1.542283 2.192433 2.175340 22 H 3.333386 4.173357 2.192435 2.321078 2.896559 23 H 3.273348 4.218451 2.175341 2.896512 2.264231 21 22 23 21 C 0.000000 22 H 1.107704 0.000000 23 H 1.113562 1.770440 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8752941 0.9964158 0.9318145 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5005215533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000035 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000093 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) = -0.340791079797E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.63D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.85D-06 Max=5.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.21D-07 Max=6.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.22D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=2.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.72D-09 Max=3.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012688680 0.000428768 -0.011939196 2 1 -0.000497939 -0.000201830 0.000953547 3 6 0.012688357 -0.000429379 -0.011938721 4 1 -0.000497870 0.000201806 0.000953503 5 6 0.002471448 0.000000153 0.000655441 6 8 0.000743025 0.001008199 0.002657125 7 8 0.000743231 -0.001007647 0.002656127 8 1 0.000139814 0.000000007 -0.000223916 9 1 0.000403186 -0.000000024 0.000082193 10 6 -0.015644248 0.005665798 0.009417492 11 1 -0.001504528 0.000544070 0.001086439 12 6 0.001735155 0.001027797 -0.001371994 13 1 0.000587159 -0.000149377 -0.000568050 14 6 0.001735453 -0.001027362 -0.001372185 15 1 0.000587304 0.000149443 -0.000568161 16 6 -0.015645716 -0.005666132 0.009418684 17 1 -0.001504591 -0.000544082 0.001086473 18 6 -0.000881800 0.000155013 -0.000236871 19 1 0.000279277 0.000153307 -0.001153132 20 1 0.000989078 0.000163673 0.000898108 21 6 -0.000882372 -0.000155254 -0.000237704 22 1 0.000279058 -0.000153264 -0.001153004 23 1 0.000988837 -0.000163682 0.000897803 ------------------------------------------------------------------- Cartesian Forces: Max 0.015645716 RMS 0.004494708 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 = 0.000000983 at pt 34 Maximum DWI gradient std dev = 0.006010543 at pt 35 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 1.59484 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811290 -0.673678 -1.032085 2 1 0 0.342387 -1.448632 -1.599727 3 6 0 0.811288 0.673647 -1.032112 4 1 0 0.342367 1.448580 -1.599768 5 6 0 2.410204 0.000014 0.460273 6 8 0 1.793382 1.166153 -0.156205 7 8 0 1.793376 -1.166150 -0.156150 8 1 0 3.477863 0.000006 0.207806 9 1 0 2.165611 0.000039 1.530522 10 6 0 -1.320652 1.394862 0.154004 11 1 0 -1.113133 2.458555 0.049276 12 6 0 -2.110552 0.728058 -0.710966 13 1 0 -2.650306 1.228820 -1.509856 14 6 0 -2.110527 -0.728105 -0.710954 15 1 0 -2.650255 -1.228902 -1.509838 16 6 0 -1.320606 -1.394860 0.154036 17 1 0 -1.113043 -2.458547 0.049337 18 6 0 -0.816315 -0.771051 1.422812 19 1 0 0.190791 -1.158852 1.674494 20 1 0 -1.488619 -1.130630 2.234444 21 6 0 -0.816300 0.771104 1.422780 22 1 0 0.190828 1.158899 1.674382 23 1 0 -1.488543 1.130731 2.234440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068944 0.000000 3 C 1.347325 2.246358 0.000000 4 H 2.246359 2.897212 1.068944 0.000000 5 C 2.288563 3.258534 2.288564 3.258536 0.000000 6 O 2.262002 3.320579 1.405092 2.066176 1.456157 7 O 1.405093 2.066175 2.262004 3.320583 1.456157 8 H 3.016918 3.898326 3.016921 3.898336 1.097104 9 H 2.975742 3.901443 2.975740 3.901436 1.097843 10 C 3.198568 3.731853 2.544049 2.417485 3.994832 11 H 3.831922 4.483733 2.838783 2.420305 4.315929 12 C 3.256554 3.397762 2.939939 2.706646 4.726424 13 H 3.978745 4.016595 3.538232 3.002078 5.567776 14 C 2.939915 2.706633 3.256540 3.397740 4.726408 15 H 3.538194 3.002044 3.978718 4.016564 5.567748 16 C 2.544007 2.417462 3.198537 3.731817 3.994796 17 H 2.838713 2.420251 3.831869 4.483682 4.315861 18 C 2.947050 3.307182 3.280685 3.924958 3.454193 19 H 2.818863 3.290514 3.326978 4.188373 2.782643 20 H 4.021020 4.260819 4.383534 4.970514 4.430221 21 C 3.280672 3.924963 2.947038 3.307156 3.454176 22 H 3.326902 4.188315 2.818785 3.290431 2.782571 23 H 4.383527 4.970539 4.021008 4.260799 4.430171 6 7 8 9 10 6 O 0.000000 7 O 2.332303 0.000000 8 H 2.080836 2.080837 0.000000 9 H 2.084089 2.084087 1.863219 0.000000 10 C 3.137793 4.043779 4.997426 3.999295 0.000000 11 H 3.187531 4.650643 5.210263 4.357585 1.088795 12 C 3.967417 4.374529 5.710043 4.882607 1.347866 13 H 4.645715 5.226348 6.481883 5.826393 2.136347 14 C 4.374525 3.967385 5.710023 4.882598 2.424674 15 H 5.226330 4.645672 6.481848 5.826375 3.379401 16 C 4.043756 3.137740 4.997385 3.999271 2.789722 17 H 4.650592 3.187442 5.210184 4.357537 3.860417 18 C 3.613389 3.075665 4.528878 3.081893 2.560354 19 H 3.365325 2.433021 3.781398 2.294269 3.334337 20 H 4.664970 4.060504 5.481929 3.889384 3.276363 21 C 3.075663 3.613362 4.528863 3.081873 1.501079 22 H 2.432958 3.365243 3.781333 2.294214 2.156804 23 H 4.060477 4.664930 5.481877 3.889319 2.103846 11 12 13 14 15 11 H 0.000000 12 C 2.137156 0.000000 13 H 2.511184 1.086426 0.000000 14 C 3.424551 1.456164 2.181551 0.000000 15 H 4.288464 2.181552 2.457722 1.086425 0.000000 16 C 3.860418 2.424671 3.379399 1.347866 2.136349 17 H 4.917103 3.424550 4.288466 2.137158 2.511190 18 C 3.522082 2.911252 3.995441 2.495954 3.489040 19 H 4.174588 3.814057 4.890081 3.342449 4.268070 20 H 4.218791 3.537933 4.575621 3.037131 3.921569 21 C 2.195931 2.495960 3.489045 2.911266 3.995455 22 H 2.455686 3.342434 4.268057 3.814033 4.890052 23 H 2.584374 3.037179 3.921615 3.538005 4.575703 16 17 18 19 20 16 C 0.000000 17 H 1.088795 0.000000 18 C 1.501079 2.195933 0.000000 19 H 2.156806 2.455672 1.108149 0.000000 20 H 2.103840 2.584398 1.113569 1.770524 0.000000 21 C 2.560358 3.522080 1.542155 2.191420 2.174259 22 H 3.334302 4.174538 2.191422 2.317751 2.894159 23 H 3.276414 4.218838 2.174260 2.894113 2.261361 21 22 23 21 C 0.000000 22 H 1.108150 0.000000 23 H 1.113568 1.770522 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8672028 0.9918239 0.9281003 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1191790383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000034 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000088 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) = -0.370040008025E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.48D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.77D-07 Max=6.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.19D-07 Max=1.00D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.10D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-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 0.011400570 0.000248893 -0.010174438 2 1 0.000020812 -0.000075417 0.000263790 3 6 0.011400329 -0.000249366 -0.010174074 4 1 0.000020875 0.000075393 0.000263737 5 6 0.002273264 0.000000088 0.000281126 6 8 0.001106070 0.000486471 0.002183594 7 8 0.001106400 -0.000486030 0.002182713 8 1 0.000146162 0.000000011 -0.000181791 9 1 0.000388644 -0.000000025 0.000056799 10 6 -0.014052063 0.004516275 0.008219880 11 1 -0.001758681 0.000521263 0.001128000 12 6 0.001245950 0.000662337 -0.001251888 13 1 0.000513835 -0.000120260 -0.000489206 14 6 0.001246180 -0.000661928 -0.001251933 15 1 0.000513958 0.000120316 -0.000489284 16 6 -0.014053305 -0.004516553 0.008220887 17 1 -0.001758768 -0.000521296 0.001128041 18 6 -0.001063299 -0.000056478 0.000296109 19 1 0.000223588 0.000126411 -0.001097227 20 1 0.000960074 0.000093064 0.000843560 21 6 -0.001063862 0.000056281 0.000295418 22 1 0.000223396 -0.000126376 -0.001097125 23 1 0.000959872 -0.000093072 0.000843311 ------------------------------------------------------------------- Cartesian Forces: Max 0.014053305 RMS 0.003959487 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003800591 at pt 35 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 = 0.26975 NET REACTION COORDINATE UP TO THIS POINT = 1.86459 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824552 -0.673319 -1.043647 2 1 0 0.344565 -1.449887 -1.599202 3 6 0 0.824549 0.673288 -1.043673 4 1 0 0.344546 1.449835 -1.599243 5 6 0 2.412936 0.000014 0.460506 6 8 0 1.794528 1.166482 -0.154393 7 8 0 1.794522 -1.166479 -0.154339 8 1 0 3.480060 0.000006 0.205354 9 1 0 2.171059 0.000039 1.531247 10 6 0 -1.336987 1.399786 0.163492 11 1 0 -1.139261 2.466043 0.065604 12 6 0 -2.109263 0.728709 -0.712480 13 1 0 -2.643570 1.227356 -1.516568 14 6 0 -2.109237 -0.728756 -0.712467 15 1 0 -2.643518 -1.227437 -1.516550 16 6 0 -1.336942 -1.399785 0.163526 17 1 0 -1.139172 -2.466036 0.065665 18 6 0 -0.817691 -0.771125 1.423330 19 1 0 0.194341 -1.157303 1.659227 20 1 0 -1.475594 -1.129918 2.246838 21 6 0 -0.817677 0.771177 1.423297 22 1 0 0.194376 1.157349 1.659117 23 1 0 -1.475522 1.130018 2.246830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068685 0.000000 3 C 1.346607 2.246524 0.000000 4 H 2.246525 2.899722 1.068685 0.000000 5 C 2.288847 3.259259 2.288848 3.259261 0.000000 6 O 2.261967 3.321936 1.405318 2.066478 1.456426 7 O 1.405318 2.066477 2.261969 3.321939 1.456425 8 H 3.010830 3.897428 3.010833 3.897438 1.097204 9 H 2.982712 3.903598 2.982711 3.903591 1.097721 10 C 3.229117 3.749046 2.580171 2.436656 4.013664 11 H 3.865565 4.506421 2.881148 2.450730 4.342275 12 C 3.268428 3.399092 2.952967 2.706944 4.728337 13 H 3.982975 4.012905 3.543794 2.997527 5.566277 14 C 2.952942 2.706930 3.268413 3.399070 4.728321 15 H 3.543754 2.997491 3.982946 4.012873 5.566248 16 C 2.580131 2.436634 3.229087 3.749011 4.013629 17 H 2.881079 2.450677 3.865512 4.506371 4.342208 18 C 2.965216 3.308664 3.296875 3.926755 3.458126 19 H 2.817257 3.274986 3.324739 4.175806 2.774613 20 H 4.040599 4.267011 4.401099 4.975979 4.425878 21 C 3.296862 3.926759 2.965203 3.308639 3.458109 22 H 3.324666 4.175749 2.817180 3.274906 2.774545 23 H 4.401091 4.976001 4.040586 4.266990 4.425829 6 7 8 9 10 6 O 0.000000 7 O 2.332961 0.000000 8 H 2.081130 2.081130 0.000000 9 H 2.084165 2.084164 1.863190 0.000000 10 C 3.156243 4.061167 5.016480 4.017017 0.000000 11 H 3.216268 4.674471 5.238224 4.380354 1.088844 12 C 3.967706 4.375248 5.710863 4.887374 1.346878 13 H 4.642838 5.223292 6.478445 5.828905 2.135297 14 C 4.375244 3.967675 5.710843 4.887364 2.427832 15 H 5.223273 4.642794 6.478409 5.828886 3.381105 16 C 4.061146 3.156191 5.016441 4.016994 2.799571 17 H 4.674421 3.216180 5.238147 4.380306 3.872116 18 C 3.614861 3.077175 4.533076 3.088522 2.563145 19 H 3.354071 2.418612 3.774793 2.294173 3.334800 20 H 4.661873 4.057172 5.477490 3.884192 3.280083 21 C 3.077172 3.614835 4.533060 3.088503 1.500647 22 H 2.418551 3.353992 3.774730 2.294121 2.154238 23 H 4.057145 4.661834 5.477439 3.884129 2.105294 11 12 13 14 15 11 H 0.000000 12 C 2.136503 0.000000 13 H 2.510091 1.086596 0.000000 14 C 3.428263 1.457465 2.181390 0.000000 15 H 4.290431 2.181391 2.454793 1.086595 0.000000 16 C 3.872117 2.427829 3.381103 1.346878 2.135298 17 H 4.932079 3.428262 4.290433 2.136505 2.510097 18 C 3.525065 2.911931 3.996343 2.496300 3.490668 19 H 4.176933 3.806393 4.881189 3.333925 4.259569 20 H 4.219222 3.551562 4.591745 3.052854 3.941655 21 C 2.195295 2.496305 3.490672 2.911943 3.996355 22 H 2.455718 3.333910 4.259555 3.806368 4.881159 23 H 2.579880 3.052899 3.941697 3.551630 4.591823 16 17 18 19 20 16 C 0.000000 17 H 1.088844 0.000000 18 C 1.500647 2.195297 0.000000 19 H 2.154240 2.455704 1.108598 0.000000 20 H 2.105289 2.579904 1.113433 1.770514 0.000000 21 C 2.563150 3.525063 1.542302 2.190634 2.173761 22 H 3.334766 4.176884 2.190637 2.314652 2.892371 23 H 3.280132 4.219267 2.173761 2.892327 2.259936 21 22 23 21 C 0.000000 22 H 1.108599 0.000000 23 H 1.113433 1.770512 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8592476 0.9868633 0.9242500 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.7128216316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000066 0.000000 0.000139 Rot= 1.000000 0.000000 -0.000085 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) = -0.396244827856E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.70D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=4.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.37D-07 Max=6.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.17D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010220775 0.000161286 -0.008753837 2 1 0.000299935 -0.000026918 -0.000102045 3 6 0.010220614 -0.000161663 -0.008753587 4 1 0.000299994 0.000026893 -0.000102103 5 6 0.002190547 0.000000050 0.000124197 6 8 0.001335670 0.000232944 0.001735858 7 8 0.001336068 -0.000232599 0.001735069 8 1 0.000150206 0.000000013 -0.000154054 9 1 0.000357427 -0.000000023 0.000040354 10 6 -0.012627978 0.003514661 0.007252124 11 1 -0.001811610 0.000446650 0.001108148 12 6 0.000929141 0.000451553 -0.001163272 13 1 0.000424805 -0.000090607 -0.000403882 14 6 0.000929310 -0.000451179 -0.001163211 15 1 0.000424900 0.000090652 -0.000403929 16 6 -0.012629008 -0.003514880 0.007252958 17 1 -0.001811708 -0.000446690 0.001108190 18 6 -0.001181879 -0.000115024 0.000579747 19 1 0.000166636 0.000113027 -0.001017245 20 1 0.000896139 0.000045122 0.000759347 21 6 -0.001182417 0.000114862 0.000579187 22 1 0.000166471 -0.000113000 -0.001017157 23 1 0.000895963 -0.000045130 0.000759142 ------------------------------------------------------------------- Cartesian Forces: Max 0.012629008 RMS 0.003508496 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 = 0.000000106 at pt 32 Maximum DWI gradient std dev = 0.003312009 at pt 36 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 = 0.26995 NET REACTION COORDINATE UP TO THIS POINT = 2.13454 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837773 -0.673064 -1.054784 2 1 0 0.350459 -1.450386 -1.602542 3 6 0 0.837770 0.673032 -1.054809 4 1 0 0.350441 1.450333 -1.602584 5 6 0 2.415883 0.000014 0.460616 6 8 0 1.795999 1.166659 -0.152811 7 8 0 1.795994 -1.166655 -0.152758 8 1 0 3.482542 0.000007 0.203045 9 1 0 2.176581 0.000039 1.531822 10 6 0 -1.353324 1.404007 0.172852 11 1 0 -1.168158 2.473287 0.083104 12 6 0 -2.108201 0.729193 -0.714056 13 1 0 -2.637467 1.226175 -1.522696 14 6 0 -2.108175 -0.729240 -0.714043 15 1 0 -2.637413 -1.226256 -1.522680 16 6 0 -1.353281 -1.404006 0.172887 17 1 0 -1.168071 -2.473280 0.083166 18 6 0 -0.819364 -0.771230 1.424184 19 1 0 0.197464 -1.155794 1.643640 20 1 0 -1.462320 -1.129745 2.259248 21 6 0 -0.819350 0.771282 1.424151 22 1 0 0.197496 1.155841 1.643531 23 1 0 -1.462249 1.129845 2.259237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068524 0.000000 3 C 1.346097 2.246417 0.000000 4 H 2.246417 2.900719 1.068523 0.000000 5 C 2.289084 3.259794 2.289085 3.259796 0.000000 6 O 2.261932 3.322684 1.405515 2.066870 1.456574 7 O 1.405515 2.066869 2.261933 3.322687 1.456574 8 H 3.004990 3.895347 3.004993 3.895356 1.097317 9 H 2.989315 3.906749 2.989314 3.906743 1.097610 10 C 3.259175 3.768615 2.615793 2.461124 4.032484 11 H 3.901035 4.532417 2.925664 2.488799 4.370920 12 C 3.280425 3.403672 2.966145 2.711908 4.730634 13 H 3.987899 4.012238 3.549951 2.997369 5.565370 14 C 2.966120 2.711893 3.280409 3.403650 4.730617 15 H 3.549910 2.997330 3.987869 4.012204 5.565339 16 C 2.615754 2.461103 3.259146 3.768583 4.032451 17 H 2.925597 2.488746 3.900983 4.532369 4.370856 18 C 2.983458 3.315238 3.313215 3.932570 3.462673 19 H 2.815051 3.263110 3.322082 4.165725 2.767096 20 H 4.059777 4.278130 4.418529 4.985644 4.421752 21 C 3.313203 3.932573 2.983445 3.315214 3.462656 22 H 3.322010 4.165669 2.814977 3.263032 2.767031 23 H 4.418520 4.985663 4.059762 4.278109 4.421704 6 7 8 9 10 6 O 0.000000 7 O 2.333315 0.000000 8 H 2.081379 2.081380 0.000000 9 H 2.084187 2.084186 1.863111 0.000000 10 C 3.175001 4.078300 5.035646 4.034620 0.000000 11 H 3.247947 4.700107 5.268825 4.404886 1.088899 12 C 3.968521 4.376304 5.712198 4.892340 1.346039 13 H 4.640663 5.220914 6.475815 5.831685 2.134369 14 C 4.376299 3.968490 5.712178 4.892330 2.430458 15 H 5.220893 4.640618 6.475778 5.831665 3.382602 16 C 4.078280 3.174951 5.035608 4.034597 2.808013 17 H 4.700059 3.247862 5.268750 4.404839 3.882747 18 C 3.616967 3.079481 4.537883 3.095501 2.565659 19 H 3.343103 2.404675 3.768677 2.294636 3.334778 20 H 4.659200 4.054102 5.473205 3.879066 3.284026 21 C 3.079478 3.616942 4.537868 3.095483 1.500406 22 H 2.404615 3.343028 3.768618 2.294588 2.151633 23 H 4.054074 4.659161 5.473155 3.879005 2.107138 11 12 13 14 15 11 H 0.000000 12 C 2.135652 0.000000 13 H 2.508535 1.086743 0.000000 14 C 3.431509 1.458433 2.181219 0.000000 15 H 4.292303 2.181219 2.452431 1.086743 0.000000 16 C 3.882748 2.430455 3.382601 1.346039 2.134370 17 H 4.946567 3.431508 4.292306 2.135654 2.508541 18 C 3.528037 2.912807 3.997403 2.496961 3.492329 19 H 4.179764 3.798421 4.871991 3.325145 4.250538 20 H 4.219475 3.565579 4.608083 3.068875 3.961456 21 C 2.194742 2.496966 3.492332 2.912818 3.997414 22 H 2.456747 3.325129 4.250524 3.798395 4.871959 23 H 2.574273 3.068916 3.961494 3.565643 4.608157 16 17 18 19 20 16 C 0.000000 17 H 1.088898 0.000000 18 C 1.500406 2.194744 0.000000 19 H 2.151635 2.456732 1.109048 0.000000 20 H 2.107133 2.574296 1.113219 1.770461 0.000000 21 C 2.565662 3.528035 1.542513 2.189911 2.173638 22 H 3.334744 4.179717 2.189913 2.311635 2.891020 23 H 3.284072 4.219518 2.173638 2.890978 2.259590 21 22 23 21 C 0.000000 22 H 1.109049 0.000000 23 H 1.113218 1.770459 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8515778 0.9816262 0.9202972 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.2925190755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000074 0.000000 0.000084 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.419791829787E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.52D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.98D-07 Max=6.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.94D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=3.31D-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 0.009159870 0.000109393 -0.007573668 2 1 0.000434795 -0.000008272 -0.000274376 3 6 0.009159775 -0.000109701 -0.007573517 4 1 0.000434854 0.000008247 -0.000274436 5 6 0.002121149 0.000000032 0.000044937 6 8 0.001495337 0.000099613 0.001332901 7 8 0.001495761 -0.000099349 0.001332189 8 1 0.000151575 0.000000014 -0.000129430 9 1 0.000322326 -0.000000021 0.000028295 10 6 -0.011336666 0.002682694 0.006429219 11 1 -0.001752060 0.000355889 0.001049122 12 6 0.000698731 0.000322218 -0.001071377 13 1 0.000342315 -0.000064234 -0.000327464 14 6 0.000698842 -0.000321885 -0.001071242 15 1 0.000342383 0.000064268 -0.000327487 16 6 -0.011337509 -0.002682858 0.006429898 17 1 -0.001752161 -0.000355926 0.001049161 18 6 -0.001264450 -0.000111066 0.000721788 19 1 0.000111303 0.000102186 -0.000924957 20 1 0.000813891 0.000017154 0.000667072 21 6 -0.001264957 0.000110931 0.000721345 22 1 0.000111160 -0.000102166 -0.000924877 23 1 0.000813735 -0.000017161 0.000666903 ------------------------------------------------------------------- Cartesian Forces: Max 0.011337509 RMS 0.003117659 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 = 0.000000083 at pt 72 Maximum DWI gradient std dev = 0.003697980 at pt 72 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 = 0.27004 NET REACTION COORDINATE UP TO THIS POINT = 2.40458 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850983 -0.672873 -1.065561 2 1 0 0.358769 -1.450543 -1.608218 3 6 0 0.850980 0.672841 -1.065586 4 1 0 0.358753 1.450489 -1.608261 5 6 0 2.419059 0.000014 0.460645 6 8 0 1.797801 1.166740 -0.151480 7 8 0 1.797796 -1.166736 -0.151427 8 1 0 3.485311 0.000007 0.200906 9 1 0 2.182099 0.000038 1.532262 10 6 0 -1.369670 1.407564 0.182126 11 1 0 -1.198708 2.479977 0.101330 12 6 0 -2.107339 0.729563 -0.715672 13 1 0 -2.632012 1.225273 -1.528241 14 6 0 -2.107313 -0.729608 -0.715659 15 1 0 -2.631957 -1.225354 -1.528225 16 6 0 -1.369628 -1.407563 0.182162 17 1 0 -1.198623 -2.479971 0.101393 18 6 0 -0.821344 -0.771321 1.425288 19 1 0 0.200033 -1.154325 1.627966 20 1 0 -1.449088 -1.129930 2.271469 21 6 0 -0.821331 0.771372 1.425254 22 1 0 0.200063 1.154372 1.627858 23 1 0 -1.449020 1.130030 2.271455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068420 0.000000 3 C 1.345714 2.246215 0.000000 4 H 2.246215 2.901032 1.068419 0.000000 5 C 2.289311 3.260231 2.289312 3.260232 0.000000 6 O 2.261899 3.323111 1.405701 2.067265 1.456677 7 O 1.405701 2.067264 2.261900 3.323113 1.456677 8 H 2.999399 3.892594 2.999401 3.892602 1.097432 9 H 2.995557 3.910413 2.995556 3.910407 1.097504 10 C 3.288806 3.789671 2.651017 2.488930 4.051326 11 H 3.937428 4.560404 2.971306 2.531449 4.400860 12 C 3.292555 3.410453 2.979482 2.719937 4.733313 13 H 3.993531 4.013871 3.556749 3.000300 5.565092 14 C 2.979457 2.719921 3.292539 3.410432 4.733296 15 H 3.556707 3.000259 3.993499 4.013837 5.565061 16 C 2.650980 2.488908 3.288778 3.789641 4.051294 17 H 2.971240 2.531395 3.937377 4.560357 4.400797 18 C 3.001783 3.325082 3.329674 3.941001 3.467810 19 H 2.812582 3.253587 3.319261 4.157333 2.760293 20 H 4.078602 4.292215 4.435790 4.997915 4.417966 21 C 3.329661 3.941002 3.001770 3.325058 3.467794 22 H 3.319191 4.157278 2.812509 3.253511 2.760231 23 H 4.435781 4.997932 4.078587 4.292195 4.417919 6 7 8 9 10 6 O 0.000000 7 O 2.333477 0.000000 8 H 2.081618 2.081619 0.000000 9 H 2.084194 2.084193 1.863028 0.000000 10 C 3.194083 4.095256 5.054940 4.052044 0.000000 11 H 3.281398 4.726674 5.300963 4.430296 1.088957 12 C 3.969831 4.377717 5.714027 4.897417 1.345319 13 H 4.639196 5.219246 6.474015 5.834685 2.133563 14 C 4.377711 3.969801 5.714007 4.897406 2.432620 15 H 5.219224 4.639151 6.473977 5.834664 3.383921 16 C 4.095237 3.194035 5.054903 4.052021 2.815127 17 H 4.726627 3.281315 5.300890 4.430250 3.892134 18 C 3.619696 3.082577 4.543274 3.102758 2.567811 19 H 3.332662 2.391494 3.763248 2.295713 3.334321 20 H 4.657002 4.051425 5.469213 3.874116 3.287938 21 C 3.082574 3.619671 4.543259 3.102741 1.500261 22 H 2.391436 3.332590 3.763192 2.295668 2.149025 23 H 4.051397 4.656964 5.469164 3.874056 2.109175 11 12 13 14 15 11 H 0.000000 12 C 2.134726 0.000000 13 H 2.506820 1.086866 0.000000 14 C 3.434309 1.459171 2.181092 0.000000 15 H 4.294081 2.181092 2.450627 1.086866 0.000000 16 C 3.892135 2.432618 3.383920 1.345319 2.133565 17 H 4.959949 3.434308 4.294083 2.134728 2.506825 18 C 3.530752 2.913786 3.998530 2.497821 3.493953 19 H 4.182732 3.790203 4.862573 3.316144 4.241080 20 H 4.219434 3.579668 4.624294 3.084875 3.980699 21 C 2.194201 2.497825 3.493955 2.913795 3.998540 22 H 2.458470 3.316128 4.241066 3.790177 4.862540 23 H 2.567967 3.084913 3.980733 3.579728 4.624364 16 17 18 19 20 16 C 0.000000 17 H 1.088957 0.000000 18 C 1.500261 2.194202 0.000000 19 H 2.149027 2.458455 1.109496 0.000000 20 H 2.109170 2.567990 1.112963 1.770393 0.000000 21 C 2.567814 3.530750 1.542693 2.189198 2.173732 22 H 3.334288 4.182687 2.189200 2.308697 2.889977 23 H 3.287982 4.219476 2.173732 2.889936 2.259960 21 22 23 21 C 0.000000 22 H 1.109497 0.000000 23 H 1.112962 1.770391 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8442563 0.9761546 0.9162444 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8640065215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000066 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000080 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) = -0.440896421496E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.76D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.37D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.36D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=3.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.62D-07 Max=6.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.10D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=3.25D-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 0.008200623 0.000075155 -0.006558781 2 1 0.000488553 -0.000001383 -0.000343210 3 6 0.008200584 -0.000075411 -0.006558704 4 1 0.000488609 0.000001361 -0.000343269 5 6 0.002039542 0.000000022 -0.000006298 6 8 0.001618924 0.000022831 0.000974159 7 8 0.001619355 -0.000022635 0.000973523 8 1 0.000150743 0.000000013 -0.000105873 9 1 0.000286412 -0.000000019 0.000018432 10 6 -0.010150345 0.002009907 0.005697397 11 1 -0.001634568 0.000266996 0.000967319 12 6 0.000510599 0.000238729 -0.000960146 13 1 0.000273529 -0.000043414 -0.000263960 14 6 0.000510650 -0.000238440 -0.000959968 15 1 0.000273572 0.000043438 -0.000263964 16 6 -0.010151031 -0.002010022 0.005697945 17 1 -0.001634665 -0.000267028 0.000967353 18 6 -0.001327948 -0.000089506 0.000785584 19 1 0.000059663 0.000091212 -0.000827594 20 1 0.000723110 0.000002696 0.000576235 21 6 -0.001328422 0.000089397 0.000785244 22 1 0.000059541 -0.000091196 -0.000827520 23 1 0.000722969 -0.000002704 0.000576097 ------------------------------------------------------------------- Cartesian Forces: Max 0.010151031 RMS 0.002770878 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 = 0.000000181 at pt 70 Maximum DWI gradient std dev = 0.004282817 at pt 72 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 = 0.27007 NET REACTION COORDINATE UP TO THIS POINT = 2.67465 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864222 -0.672726 -1.076022 2 1 0 0.368729 -1.450547 -1.615330 3 6 0 0.864219 0.672693 -1.076048 4 1 0 0.368713 1.450493 -1.615374 5 6 0 2.422470 0.000014 0.460603 6 8 0 1.799966 1.166754 -0.150422 7 8 0 1.799961 -1.166750 -0.150370 8 1 0 3.488377 0.000007 0.198982 9 1 0 2.187555 0.000038 1.532565 10 6 0 -1.386040 1.410517 0.191335 11 1 0 -1.230235 2.485966 0.119967 12 6 0 -2.106680 0.729849 -0.717286 13 1 0 -2.627140 1.224614 -1.533266 14 6 0 -2.106654 -0.729895 -0.717272 15 1 0 -2.627085 -1.224694 -1.533250 16 6 0 -1.385999 -1.410516 0.191371 17 1 0 -1.230151 -2.485960 0.120030 18 6 0 -0.823667 -0.771381 1.426595 19 1 0 0.201947 -1.152912 1.612377 20 1 0 -1.436126 -1.130341 2.283396 21 6 0 -0.823656 0.771433 1.426560 22 1 0 0.201974 1.152959 1.612270 23 1 0 -1.436060 1.130440 2.283379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068351 0.000000 3 C 1.345419 2.245993 0.000000 4 H 2.245994 2.901041 1.068351 0.000000 5 C 2.289527 3.260595 2.289528 3.260596 0.000000 6 O 2.261866 3.323351 1.405881 2.067626 1.456758 7 O 1.405881 2.067626 2.261867 3.323352 1.456758 8 H 2.994060 3.889478 2.994062 3.889486 1.097544 9 H 3.001425 3.914278 3.001423 3.914272 1.097401 10 C 3.318098 3.811685 2.685946 2.518919 4.070230 11 H 3.974226 4.589562 3.017474 2.576868 4.431506 12 C 3.304870 3.418810 2.993029 2.730103 4.736379 13 H 3.999822 4.017270 3.564163 3.005478 5.565404 14 C 2.993004 2.730086 3.304854 3.418790 4.736362 15 H 3.564120 3.005436 3.999789 4.017235 5.565372 16 C 2.685911 2.518897 3.318071 3.811656 4.070199 17 H 3.017410 2.576815 3.974177 4.589517 4.431445 18 C 3.020231 3.337122 3.346271 3.951212 3.473557 19 H 2.810103 3.245689 3.316483 4.150169 2.754369 20 H 4.097158 4.308143 4.452907 5.011842 4.414639 21 C 3.346258 3.951212 3.020218 3.337099 3.473542 22 H 3.316416 4.150115 2.810031 3.245615 2.754310 23 H 4.452896 5.011855 4.097141 4.308123 4.414593 6 7 8 9 10 6 O 0.000000 7 O 2.333504 0.000000 8 H 2.081853 2.081854 0.000000 9 H 2.084202 2.084201 1.862950 0.000000 10 C 3.213542 4.112137 5.074400 4.069267 0.000000 11 H 3.315953 4.753683 5.333998 4.456070 1.089017 12 C 3.971663 4.379535 5.716369 4.902541 1.344702 13 H 4.638413 5.218261 6.473013 5.837825 2.132871 14 C 4.379529 3.971632 5.716349 4.902530 2.434381 15 H 5.218239 4.638367 6.472974 5.837803 3.385074 16 C 4.112118 3.213495 5.074365 4.069245 2.821033 17 H 4.753638 3.315873 5.333927 4.456025 3.900246 18 C 3.623093 3.086513 4.549264 3.110270 2.569593 19 H 3.322946 2.379310 3.758661 2.297456 3.333501 20 H 4.655363 4.049296 5.465638 3.869440 3.291685 21 C 3.086509 3.623069 4.549249 3.110253 1.500162 22 H 2.379255 3.322877 3.758607 2.297415 2.146434 23 H 4.049268 4.655325 5.465590 3.869382 2.111302 11 12 13 14 15 11 H 0.000000 12 C 2.133798 0.000000 13 H 2.505101 1.086966 0.000000 14 C 3.436690 1.459744 2.181022 0.000000 15 H 4.295732 2.181022 2.449308 1.086966 0.000000 16 C 3.900248 2.434379 3.385073 1.344702 2.132872 17 H 4.971926 3.436689 4.295734 2.133799 2.505105 18 C 3.533112 2.914796 3.999661 2.498788 3.495496 19 H 4.185673 3.781782 4.852982 3.306939 4.231257 20 H 4.219063 3.593611 4.640177 3.100641 3.999259 21 C 2.193654 2.498791 3.495498 2.914805 3.999670 22 H 2.460711 3.306922 4.231243 3.781754 4.852948 23 H 2.561282 3.100676 3.999290 3.593668 4.640243 16 17 18 19 20 16 C 0.000000 17 H 1.089017 0.000000 18 C 1.500162 2.193655 0.000000 19 H 2.146436 2.460695 1.109939 0.000000 20 H 2.111298 2.561305 1.112684 1.770327 0.000000 21 C 2.569596 3.533111 1.542814 2.188490 2.173943 22 H 3.333469 4.185630 2.188493 2.305871 2.889159 23 H 3.291726 4.219103 2.173943 2.889119 2.260781 21 22 23 21 C 0.000000 22 H 1.109939 0.000000 23 H 1.112683 1.770325 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373026 0.9704620 0.9120768 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.4294927304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000050 0.000000 0.000040 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.459725028099E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=4.08D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.54D-06 Max=3.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=6.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.07D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=3.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007324305 0.000051387 -0.005665327 2 1 0.000498721 0.000000984 -0.000359913 3 6 0.007324305 -0.000051603 -0.005665304 4 1 0.000498774 -0.000001004 -0.000359967 5 6 0.001945034 0.000000015 -0.000044251 6 8 0.001721974 -0.000022977 0.000655341 7 8 0.001722393 0.000023118 0.000654776 8 1 0.000148407 0.000000013 -0.000083066 9 1 0.000250654 -0.000000016 0.000009996 10 6 -0.009049870 0.001476886 0.005027997 11 1 -0.001489726 0.000187684 0.000873774 12 6 0.000343781 0.000182733 -0.000827707 13 1 0.000218121 -0.000028333 -0.000212287 14 6 0.000343781 -0.000182488 -0.000827508 15 1 0.000218142 0.000028351 -0.000212276 16 6 -0.009050425 -0.001476962 0.005028437 17 1 -0.001489815 -0.000187711 0.000873804 18 6 -0.001381417 -0.000068308 0.000805522 19 1 0.000013122 0.000080296 -0.000729464 20 1 0.000629351 -0.000003868 0.000490830 21 6 -0.001381857 0.000068224 0.000805270 22 1 0.000013019 -0.000080282 -0.000729395 23 1 0.000629224 0.000003859 0.000490719 ------------------------------------------------------------------- Cartesian Forces: Max 0.009050425 RMS 0.002458417 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 = 0.000000230 at pt 69 Maximum DWI gradient std dev = 0.004904452 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 = 0.27008 NET REACTION COORDINATE UP TO THIS POINT = 2.94474 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877523 -0.672609 -1.086192 2 1 0 0.379909 -1.450482 -1.623378 3 6 0 0.877520 0.672576 -1.086217 4 1 0 0.379895 1.450428 -1.623423 5 6 0 2.426124 0.000014 0.460493 6 8 0 1.802543 1.166718 -0.149663 7 8 0 1.802539 -1.166714 -0.149612 8 1 0 3.491761 0.000007 0.197330 9 1 0 2.192893 0.000038 1.532721 10 6 0 -1.402439 1.412933 0.200479 11 1 0 -1.262301 2.491193 0.138773 12 6 0 -2.106252 0.730073 -0.718842 13 1 0 -2.622781 1.224149 -1.537837 14 6 0 -2.106225 -0.730118 -0.718828 15 1 0 -2.622726 -1.224229 -1.537821 16 6 0 -1.402399 -1.412932 0.200516 17 1 0 -1.262219 -2.491188 0.138837 18 6 0 -0.826386 -0.771412 1.428082 19 1 0 0.203115 -1.151564 1.597020 20 1 0 -1.423637 -1.130891 2.294965 21 6 0 -0.826375 0.771464 1.428047 22 1 0 0.203139 1.151612 1.596915 23 1 0 -1.423574 1.130990 2.294945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068304 0.000000 3 C 1.345185 2.245782 0.000000 4 H 2.245782 2.900910 1.068304 0.000000 5 C 2.289721 3.260898 2.289722 3.260899 0.000000 6 O 2.261830 3.323471 1.406051 2.067943 1.456826 7 O 1.406050 2.067943 2.261831 3.323472 1.456825 8 H 2.988994 3.886196 2.988996 3.886203 1.097651 9 H 3.006885 3.918147 3.006884 3.918142 1.097301 10 C 3.347123 3.834366 2.720648 2.550438 4.089235 11 H 4.011113 4.619397 3.063789 2.623992 4.462505 12 C 3.317435 3.428411 3.006853 2.741916 4.739857 13 H 4.006720 4.022079 3.572157 3.012406 5.566263 14 C 3.006828 2.741897 3.317418 3.428391 4.739840 15 H 3.572114 3.012363 4.006687 4.022045 5.566230 16 C 2.720614 2.550416 3.347097 3.834339 4.089205 17 H 3.063727 2.623939 4.011066 4.619354 4.462446 18 C 3.038855 3.350774 3.363049 3.962747 3.479963 19 H 2.807820 3.239069 3.313921 4.144016 2.749472 20 H 4.115529 4.325312 4.469923 5.026897 4.411903 21 C 3.363036 3.962746 3.038842 3.350753 3.479949 22 H 3.313856 4.143963 2.807751 3.238998 2.749417 23 H 4.469911 5.026908 4.115512 4.325292 4.411858 6 7 8 9 10 6 O 0.000000 7 O 2.333432 0.000000 8 H 2.082084 2.082085 0.000000 9 H 2.084210 2.084209 1.862882 0.000000 10 C 3.233439 4.129046 5.094071 4.086264 0.000000 11 H 3.351224 4.780867 5.367545 4.481887 1.089078 12 C 3.974079 4.381834 5.719275 4.907661 1.344173 13 H 4.638300 5.217937 6.472786 5.841019 2.132280 14 C 4.381827 3.974049 5.719255 4.907649 2.435797 15 H 5.217913 4.638255 6.472747 5.840997 3.386061 16 C 4.129028 3.233395 5.094037 4.086243 2.825865 17 H 4.780824 3.351146 5.367476 4.481843 3.907124 18 C 3.627243 3.091379 4.555901 3.118033 2.571033 19 H 3.314137 2.368356 3.755056 2.299899 3.332383 20 H 4.654401 4.047894 5.462613 3.865140 3.295203 21 C 3.091376 3.627221 4.555887 3.118017 1.500085 22 H 2.368302 3.314071 3.755005 2.299862 2.143876 23 H 4.047866 4.654365 5.462566 3.865084 2.113464 11 12 13 14 15 11 H 0.000000 12 C 2.132908 0.000000 13 H 2.503463 1.087045 0.000000 14 C 3.438682 1.460191 2.181001 0.000000 15 H 4.297218 2.181002 2.448378 1.087045 0.000000 16 C 3.907126 2.435796 3.386060 1.344173 2.132281 17 H 4.982381 3.438681 4.297220 2.132910 2.503467 18 C 3.535100 2.915784 4.000748 2.499783 3.496922 19 H 4.188509 3.773188 4.843247 3.297548 4.221124 20 H 4.218375 3.607240 4.655592 3.116006 4.017060 21 C 2.193109 2.499786 3.496923 2.915791 4.000755 22 H 2.463366 3.297531 4.221109 3.773160 4.843212 23 H 2.554454 3.116039 4.017088 3.607294 4.655654 16 17 18 19 20 16 C 0.000000 17 H 1.089078 0.000000 18 C 1.500086 2.193110 0.000000 19 H 2.143878 2.463350 1.110372 0.000000 20 H 2.113460 2.554476 1.112394 1.770275 0.000000 21 C 2.571035 3.535098 1.542876 2.187793 2.174218 22 H 3.332352 4.188467 2.187795 2.303176 2.888511 23 H 3.295243 4.218414 2.174218 2.888472 2.261882 21 22 23 21 C 0.000000 22 H 1.110373 0.000000 23 H 1.112393 1.770273 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8307153 0.9645455 0.9077696 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.9890518707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000029 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476432312690E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.12D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.39D-06 Max=3.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.94D-07 Max=6.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.05D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=3.14D-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 0.006518259 0.000034565 -0.004869992 2 1 0.000485830 0.000001702 -0.000350930 3 6 0.006518287 -0.000034747 -0.004870003 4 1 0.000485878 -0.000001720 -0.000350979 5 6 0.001841820 0.000000012 -0.000072371 6 8 0.001810221 -0.000048802 0.000373378 7 8 0.001810616 0.000048898 0.000372882 8 1 0.000145098 0.000000012 -0.000060962 9 1 0.000215657 -0.000000014 0.000002790 10 6 -0.008023528 0.001062623 0.004407268 11 1 -0.001333998 0.000120668 0.000775535 12 6 0.000188847 0.000144218 -0.000679486 13 1 0.000173124 -0.000018077 -0.000169864 14 6 0.000188802 -0.000144014 -0.000679280 15 1 0.000173128 0.000018089 -0.000169845 16 6 -0.008023975 -0.001062670 0.004407616 17 1 -0.001334077 -0.000120688 0.000775560 18 6 -0.001428213 -0.000052606 0.000800068 19 1 -0.000027423 0.000070108 -0.000633159 20 1 0.000535946 -0.000006226 0.000412532 21 6 -0.001428619 0.000052546 0.000799891 22 1 -0.000027511 -0.000070095 -0.000633094 23 1 0.000535831 0.000006217 0.000412445 ------------------------------------------------------------------- Cartesian Forces: Max 0.008023975 RMS 0.002174783 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= -0.0000023690 Current lowest Hessian eigenvalue = 0.0000061364 Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000252 at pt 69 Maximum DWI gradient std dev = 0.005535826 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 = 0.27008 NET REACTION COORDINATE UP TO THIS POINT = 3.21482 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890911 -0.672517 -1.096080 2 1 0 0.392073 -1.450383 -1.632077 3 6 0 0.890909 0.672483 -1.096106 4 1 0 0.392060 1.450328 -1.632124 5 6 0 2.430035 0.000014 0.460319 6 8 0 1.805599 1.166646 -0.149235 7 8 0 1.805595 -1.166642 -0.149185 8 1 0 3.495496 0.000008 0.196024 9 1 0 2.198051 0.000037 1.532720 10 6 0 -1.418858 1.414878 0.209542 11 1 0 -1.294581 2.495649 0.157547 12 6 0 -2.106099 0.730249 -0.720282 13 1 0 -2.618901 1.223831 -1.541995 14 6 0 -2.106073 -0.730293 -0.720267 15 1 0 -2.618845 -1.223910 -1.541978 16 6 0 -1.418819 -1.414877 0.209580 17 1 0 -1.294501 -2.495644 0.157612 18 6 0 -0.829565 -0.771420 1.429742 19 1 0 0.203455 -1.150281 1.582048 20 1 0 -1.411830 -1.131529 2.306127 21 6 0 -0.829555 0.771472 1.429707 22 1 0 0.203477 1.150329 1.581944 23 1 0 -1.411769 1.131628 2.306105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068274 0.000000 3 C 1.345000 2.245588 0.000000 4 H 2.245588 2.900712 1.068273 0.000000 5 C 2.289887 3.261145 2.289887 3.261146 0.000000 6 O 2.261789 3.323510 1.406207 2.068218 1.456883 7 O 1.406207 2.068217 2.261790 3.323511 1.456883 8 H 2.984240 3.882889 2.984242 3.882895 1.097752 9 H 3.011899 3.921889 3.011898 3.921885 1.097205 10 C 3.375929 3.857558 2.755156 2.583101 4.108370 11 H 4.047867 4.649594 3.109974 2.672148 4.493621 12 C 3.330322 3.439097 3.021032 2.755135 4.743793 13 H 4.014194 4.028089 3.580721 3.020813 5.567652 14 C 3.021007 2.755115 3.330305 3.439078 4.743776 15 H 3.580678 3.020768 4.014161 4.028055 5.567619 16 C 2.755123 2.583078 3.375904 3.857533 4.108341 17 H 3.109914 2.672095 4.047821 4.649553 4.493563 18 C 3.057711 3.365728 3.380058 3.975368 3.487102 19 H 2.805927 3.233610 3.311732 4.138797 2.745745 20 H 4.133803 4.343407 4.486898 5.042799 4.409912 21 C 3.380045 3.975366 3.057699 3.365708 3.487088 22 H 3.311668 4.138744 2.805860 3.233542 2.745693 23 H 4.486886 5.042808 4.133785 4.343388 4.409868 6 7 8 9 10 6 O 0.000000 7 O 2.333288 0.000000 8 H 2.082307 2.082308 0.000000 9 H 2.084219 2.084218 1.862826 0.000000 10 C 3.253838 4.146086 5.113992 4.102999 0.000000 11 H 3.386957 4.808071 5.401346 4.507510 1.089135 12 C 3.977174 4.384712 5.722826 4.912731 1.343722 13 H 4.638884 5.218280 6.473354 5.844191 2.131780 14 C 4.384704 3.977145 5.722806 4.912719 2.436918 15 H 5.218256 4.638839 6.473315 5.844168 3.386886 16 C 4.146068 3.253795 5.113959 4.102978 2.829755 17 H 4.808029 3.386882 5.401280 4.507467 3.912844 18 C 3.632266 3.097302 4.563257 3.126053 2.572169 19 H 3.306412 2.358874 3.752567 2.303059 3.331022 20 H 4.654273 4.047421 5.460289 3.861326 3.298470 21 C 3.097298 3.632244 4.563244 3.126039 1.500017 22 H 2.358822 3.306349 3.752520 2.303024 2.141365 23 H 4.047392 4.654238 5.460244 3.861272 2.115623 11 12 13 14 15 11 H 0.000000 12 C 2.132084 0.000000 13 H 2.501957 1.087108 0.000000 14 C 3.440317 1.460542 2.181016 0.000000 15 H 4.298509 2.181017 2.447741 1.087107 0.000000 16 C 3.912845 2.436916 3.386885 1.343722 2.131780 17 H 4.991293 3.440316 4.298511 2.132085 2.501960 18 C 3.536729 2.916702 4.001746 2.500740 3.498198 19 H 4.191195 3.764459 4.833399 3.288002 4.210741 20 H 4.217412 3.620411 4.670416 3.130819 4.034022 21 C 2.192584 2.500742 3.498200 2.916708 4.001752 22 H 2.466367 3.287985 4.210726 3.764430 4.833364 23 H 2.547663 3.130849 4.034049 3.620461 4.670475 16 17 18 19 20 16 C 0.000000 17 H 1.089135 0.000000 18 C 1.500018 2.192585 0.000000 19 H 2.141367 2.466351 1.110794 0.000000 20 H 2.115619 2.547684 1.112098 1.770251 0.000000 21 C 2.572171 3.536728 1.542891 2.187110 2.174527 22 H 3.330992 4.191155 2.187112 2.300610 2.887998 23 H 3.298508 4.217449 2.174527 2.887961 2.263157 21 22 23 21 C 0.000000 22 H 1.110794 0.000000 23 H 1.112098 1.770249 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8244845 0.9583930 0.9032912 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.5415056743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= 0.000003 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000065 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) = -0.491171004784E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.01D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.25D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.33D-06 Max=3.07D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.63D-07 Max=5.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.77D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-09 Max=3.08D-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 0.005775524 0.000022637 -0.004160395 2 1 0.000460481 0.000001831 -0.000329075 3 6 0.005775567 -0.000022791 -0.004160423 4 1 0.000460525 -0.000001846 -0.000329119 5 6 0.001733468 0.000000011 -0.000091227 6 8 0.001884453 -0.000060635 0.000126960 7 8 0.001884815 0.000060694 0.000126532 8 1 0.000141095 0.000000011 -0.000039643 9 1 0.000181935 -0.000000012 -0.000003225 10 6 -0.007064912 0.000746909 0.003829318 11 1 -0.001176265 0.000066435 0.000677014 12 6 0.000041462 0.000117200 -0.000523591 13 1 0.000135413 -0.000011446 -0.000134303 14 6 0.000041383 -0.000117033 -0.000523389 15 1 0.000135404 0.000011455 -0.000134279 16 6 -0.007065269 -0.000746935 0.003829593 17 1 -0.001176334 -0.000066449 0.000677035 18 6 -0.001467761 -0.000042432 0.000779379 19 1 -0.000061423 0.000061032 -0.000540306 20 1 0.000445086 -0.000006493 0.000342095 21 6 -0.001468132 0.000042390 0.000779265 22 1 -0.000061496 -0.000061019 -0.000540245 23 1 0.000444981 0.000006483 0.000342028 ------------------------------------------------------------------- Cartesian Forces: Max 0.007065269 RMS 0.001916983 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 = 0.000000257 at pt 69 Maximum DWI gradient std dev = 0.006163837 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 = 0.27008 NET REACTION COORDINATE UP TO THIS POINT = 3.48490 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904407 -0.672443 -1.105689 2 1 0 0.405077 -1.450268 -1.641248 3 6 0 0.904405 0.672410 -1.105715 4 1 0 0.405065 1.450213 -1.641296 5 6 0 2.434223 0.000014 0.460086 6 8 0 1.809208 1.166551 -0.149175 7 8 0 1.809205 -1.166546 -0.149126 8 1 0 3.499622 0.000008 0.195157 9 1 0 2.202959 0.000037 1.532551 10 6 0 -1.435274 1.416414 0.218495 11 1 0 -1.326787 2.499353 0.176099 12 6 0 -2.106286 0.730387 -0.721542 13 1 0 -2.615510 1.223618 -1.545751 14 6 0 -2.106260 -0.730431 -0.721527 15 1 0 -2.615455 -1.223697 -1.545733 16 6 0 -1.435236 -1.416414 0.218533 17 1 0 -1.326709 -2.499349 0.176165 18 6 0 -0.833280 -0.771411 1.431577 19 1 0 0.202886 -1.149054 1.567625 20 1 0 -1.400928 -1.132220 2.316843 21 6 0 -0.833271 0.771463 1.431541 22 1 0 0.202906 1.149102 1.567523 23 1 0 -1.400870 1.132319 2.316819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068253 0.000000 3 C 1.344853 2.245414 0.000000 4 H 2.245414 2.900480 1.068253 0.000000 5 C 2.290020 3.261343 2.290020 3.261344 0.000000 6 O 2.261743 3.323493 1.406347 2.068454 1.456932 7 O 1.406347 2.068454 2.261744 3.323493 1.456932 8 H 2.979855 3.879677 2.979857 3.879682 1.097845 9 H 3.016418 3.925400 3.016417 3.925396 1.097116 10 C 3.404541 3.881160 2.789475 2.616642 4.127658 11 H 4.084299 4.679916 3.155786 2.720833 4.524659 12 C 3.343617 3.450806 3.035656 2.769654 4.748253 13 H 4.022253 4.035187 3.589883 3.030569 5.569595 14 C 3.035632 2.769633 3.343600 3.450788 4.748236 15 H 3.589840 3.030524 4.022219 4.035154 5.569563 16 C 2.789442 2.616617 3.404517 3.881137 4.127630 17 H 3.155727 2.720780 4.084254 4.679876 4.524604 18 C 3.076860 3.381808 3.397354 3.988942 3.495063 19 H 2.804621 3.229315 3.310076 4.134518 2.743331 20 H 4.152071 4.362258 4.503903 5.059391 4.408841 21 C 3.397341 3.988938 3.076848 3.381791 3.495050 22 H 3.310014 4.134466 2.804556 3.229250 2.743282 23 H 4.503891 5.059397 4.152053 4.362239 4.408799 6 7 8 9 10 6 O 0.000000 7 O 2.333097 0.000000 8 H 2.082520 2.082520 0.000000 9 H 2.084226 2.084225 1.862783 0.000000 10 C 3.274794 4.163349 5.134195 4.119418 0.000000 11 H 3.422956 4.835187 5.435193 4.532731 1.089184 12 C 3.981072 4.388289 5.727128 4.917716 1.343339 13 H 4.640238 5.219344 6.474784 5.847284 2.131359 14 C 4.388281 3.981043 5.727108 4.917704 2.437787 15 H 5.219320 4.640193 6.474745 5.847261 3.387553 16 C 4.163332 3.274753 5.134163 4.119397 2.832828 17 H 4.835146 3.422884 5.435129 4.532689 3.917497 18 C 3.638298 3.104429 4.571418 3.134338 2.573042 19 H 3.299954 2.351127 3.751331 2.306931 3.329467 20 H 4.655165 4.048102 5.458836 3.858124 3.301482 21 C 3.104425 3.638278 4.571406 3.134324 1.499951 22 H 2.351077 3.299895 3.751286 2.306900 2.138917 23 H 4.048074 4.655131 5.458792 3.858072 2.117748 11 12 13 14 15 11 H 0.000000 12 C 2.131341 0.000000 13 H 2.500614 1.087155 0.000000 14 C 3.441629 1.460818 2.181052 0.000000 15 H 4.299589 2.181052 2.447315 1.087155 0.000000 16 C 3.917498 2.437786 3.387553 1.343339 2.131359 17 H 4.998702 3.441629 4.299591 2.131342 2.500617 18 C 3.538032 2.917509 4.002620 2.501602 3.499298 19 H 4.193699 3.755643 4.823488 3.278356 4.200192 20 H 4.216231 3.632990 4.684529 3.144935 4.050053 21 C 2.192099 2.501604 3.499299 2.917514 4.002625 22 H 2.469655 3.278339 4.200178 3.755614 4.823453 23 H 2.541053 3.144963 4.050078 3.633036 4.684584 16 17 18 19 20 16 C 0.000000 17 H 1.089184 0.000000 18 C 1.499951 2.192100 0.000000 19 H 2.138919 2.469640 1.111199 0.000000 20 H 2.117745 2.541073 1.111802 1.770263 0.000000 21 C 2.573044 3.538031 1.542874 2.186441 2.174857 22 H 3.329437 4.193661 2.186443 2.298156 2.887593 23 H 3.301518 4.216267 2.174856 2.887557 2.264539 21 22 23 21 C 0.000000 22 H 1.111199 0.000000 23 H 1.111801 1.770261 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8185978 0.9519861 0.8986059 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.0849600925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000026 0.000000 0.000027 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.504094339805E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.45D-07 Max=5.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.95D-08 Max=9.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.03D-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 0.005092468 0.000014239 -0.003529059 2 1 0.000428079 0.000001737 -0.000300506 3 6 0.005092513 -0.000014370 -0.003529091 4 1 0.000428117 -0.000001750 -0.000300543 5 6 0.001622287 0.000000010 -0.000101066 6 8 0.001943061 -0.000062694 -0.000084078 7 8 0.001943385 0.000062727 -0.000084441 8 1 0.000136481 0.000000010 -0.000019335 9 1 0.000149980 -0.000000010 -0.000008084 10 6 -0.006171021 0.000511179 0.003292143 11 1 -0.001021601 0.000024557 0.000581062 12 6 -0.000100433 0.000097725 -0.000368394 13 1 0.000102601 -0.000007354 -0.000103925 14 6 -0.000100538 -0.000097590 -0.000368205 15 1 0.000102582 0.000007360 -0.000103898 16 6 -0.006171303 -0.000511189 0.003292358 17 1 -0.001021660 -0.000024565 0.000581081 18 6 -0.001497138 -0.000036252 0.000749279 19 1 -0.000088559 0.000053092 -0.000452098 20 1 0.000358443 -0.000005809 0.000279838 21 6 -0.001497473 0.000036227 0.000749215 22 1 -0.000088620 -0.000053078 -0.000452041 23 1 0.000358348 0.000005799 0.000279788 ------------------------------------------------------------------- Cartesian Forces: Max 0.006171303 RMS 0.001683329 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 = 0.000000252 at pt 69 Maximum DWI gradient std dev = 0.006766210 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27007 NET REACTION COORDINATE UP TO THIS POINT = 3.75497 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918026 -0.672385 -1.115014 2 1 0 0.418814 -1.450146 -1.650750 3 6 0 0.918023 0.672351 -1.115040 4 1 0 0.418804 1.450090 -1.650799 5 6 0 2.438709 0.000014 0.459804 6 8 0 1.813454 1.166442 -0.149522 7 8 0 1.813452 -1.166438 -0.149473 8 1 0 3.504186 0.000008 0.194833 9 1 0 2.207541 0.000037 1.532206 10 6 0 -1.451645 1.417603 0.227294 11 1 0 -1.358629 2.502342 0.194231 12 6 0 -2.106898 0.730496 -0.722558 13 1 0 -2.612671 1.223476 -1.549086 14 6 0 -2.106873 -0.730539 -0.722542 15 1 0 -2.612616 -1.223555 -1.549068 16 6 0 -1.451607 -1.417602 0.227333 17 1 0 -1.358552 -2.502339 0.194297 18 6 0 -0.837609 -0.771393 1.433595 19 1 0 0.201333 -1.147870 1.553941 20 1 0 -1.391175 -1.132941 2.327071 21 6 0 -0.837601 0.771444 1.433560 22 1 0 0.201351 1.147919 1.553841 23 1 0 -1.391120 1.133039 2.327045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068240 0.000000 3 C 1.344736 2.245259 0.000000 4 H 2.245259 2.900235 1.068240 0.000000 5 C 2.290121 3.261499 2.290121 3.261500 0.000000 6 O 2.261693 3.323438 1.406466 2.068656 1.456975 7 O 1.406466 2.068656 2.261693 3.323438 1.456975 8 H 2.975909 3.876678 2.975911 3.876683 1.097930 9 H 3.020393 3.928584 3.020392 3.928581 1.097034 10 C 3.432955 3.905079 2.823577 2.650824 4.147104 11 H 4.120215 4.710140 3.200969 2.769592 4.555431 12 C 3.357419 3.463519 3.050831 2.785429 4.753328 13 H 4.030946 4.043327 3.599713 3.041634 5.572157 14 C 3.050807 2.785408 3.357402 3.463502 4.753311 15 H 3.599670 3.041588 4.030913 4.043295 5.572125 16 C 2.823545 2.650799 3.432932 3.905057 4.147076 17 H 3.200912 2.769538 4.120172 4.710103 4.555377 18 C 3.096364 3.398896 3.414994 4.003379 3.503940 19 H 2.804115 3.226254 3.309125 4.131229 2.742375 20 H 4.170428 4.381751 4.521018 5.076566 4.408887 21 C 3.414982 4.003375 3.096352 3.398880 3.503928 22 H 3.309066 4.131178 2.804052 3.226191 2.742330 23 H 4.521005 5.076569 4.170411 4.381733 4.408846 6 7 8 9 10 6 O 0.000000 7 O 2.332880 0.000000 8 H 2.082720 2.082720 0.000000 9 H 2.084230 2.084229 1.862754 0.000000 10 C 3.296353 4.180918 5.154695 4.135447 0.000000 11 H 3.459033 4.862117 5.468879 4.557332 1.089223 12 C 3.985923 4.392713 5.732318 4.922592 1.343016 13 H 4.642480 5.221223 6.477195 5.850265 2.131008 14 C 4.392705 3.985895 5.732299 4.922580 2.438447 15 H 5.221199 4.642436 6.477157 5.850242 3.388072 16 C 4.180901 3.296313 5.154664 4.135427 2.835204 17 H 4.862077 3.458963 5.468817 4.557291 3.921186 18 C 3.645491 3.112924 4.580478 3.142891 2.573694 19 H 3.294960 2.345398 3.751484 2.311499 3.327759 20 H 4.657288 4.050189 5.458440 3.855672 3.304238 21 C 3.112919 3.645472 4.580466 3.142879 1.499883 22 H 2.345350 3.294905 3.751442 2.311471 2.136551 23 H 4.050160 4.657255 5.458398 3.855623 2.119810 11 12 13 14 15 11 H 0.000000 12 C 2.130692 0.000000 13 H 2.499455 1.087192 0.000000 14 C 3.442654 1.461035 2.181097 0.000000 15 H 4.300452 2.181097 2.447031 1.087192 0.000000 16 C 3.921187 2.438447 3.388071 1.343016 2.131008 17 H 5.004682 3.442654 4.300453 2.130693 2.499457 18 C 3.539043 2.918177 4.003341 2.502324 3.500197 19 H 4.195992 3.746817 4.813594 3.268694 4.189595 20 H 4.214896 3.644844 4.697802 3.158210 4.065043 21 C 2.191670 2.502326 3.500198 2.918181 4.003345 22 H 2.473164 3.268676 4.189581 3.746788 4.813558 23 H 2.534747 3.158236 4.065066 3.644888 4.697854 16 17 18 19 20 16 C 0.000000 17 H 1.089223 0.000000 18 C 1.499883 2.191670 0.000000 19 H 2.136553 2.473149 1.111585 0.000000 20 H 2.119807 2.534766 1.111508 1.770321 0.000000 21 C 2.573696 3.539042 1.542837 2.185782 2.175198 22 H 3.327730 4.195955 2.185784 2.295788 2.887273 23 H 3.304272 4.214932 2.175198 2.887238 2.265980 21 22 23 21 C 0.000000 22 H 1.111585 0.000000 23 H 1.111508 1.770319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8130441 0.9453034 0.8936757 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6171701093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000060 0.000000 0.000030 Rot= 1.000000 0.000000 -0.000048 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) = -0.515356722643E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.85D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.31D-07 Max=5.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.70D-08 Max=9.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.74D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.98D-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 0.004466834 0.000008404 -0.002970255 2 1 0.000391578 0.000001555 -0.000268436 3 6 0.004466876 -0.000008515 -0.002970287 4 1 0.000391610 -0.000001567 -0.000268465 5 6 0.001509866 0.000000009 -0.000102507 6 8 0.001983398 -0.000058290 -0.000259384 7 8 0.001983681 0.000058302 -0.000259688 8 1 0.000131218 0.000000009 -0.000000393 9 1 0.000120284 -0.000000008 -0.000011874 10 6 -0.005341102 0.000339000 0.002795690 11 1 -0.000873268 -0.000005772 0.000489675 12 6 -0.000237525 0.000082921 -0.000221481 13 1 0.000073186 -0.000004933 -0.000077731 14 6 -0.000237642 -0.000082814 -0.000221311 15 1 0.000073162 0.000004937 -0.000077705 16 6 -0.005341326 -0.000339000 0.002795860 17 1 -0.000873318 0.000005768 0.000489691 18 6 -0.001512333 -0.000032367 0.000713010 19 1 -0.000108672 0.000046089 -0.000369558 20 1 0.000277467 -0.000004792 0.000225853 21 6 -0.001512634 0.000032356 0.000712985 22 1 -0.000108721 -0.000046074 -0.000369505 23 1 0.000277382 0.000004783 0.000225817 ------------------------------------------------------------------- Cartesian Forces: Max 0.005341326 RMS 0.001472733 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 = 0.000000239 at pt 69 Maximum DWI gradient std dev = 0.007300749 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27006 NET REACTION COORDINATE UP TO THIS POINT = 4.02502 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931777 -0.672339 -1.124043 2 1 0 0.433183 -1.450023 -1.660446 3 6 0 0.931775 0.672305 -1.124069 4 1 0 0.433173 1.449967 -1.660497 5 6 0 2.443516 0.000014 0.459488 6 8 0 1.818428 1.166331 -0.150313 7 8 0 1.818427 -1.166327 -0.150265 8 1 0 3.509233 0.000009 0.195170 9 1 0 2.211715 0.000036 1.531678 10 6 0 -1.467908 1.418497 0.235881 11 1 0 -1.389783 2.504670 0.211727 12 6 0 -2.108042 0.730581 -0.723267 13 1 0 -2.610491 1.223379 -1.551964 14 6 0 -2.108017 -0.730625 -0.723251 15 1 0 -2.610438 -1.223458 -1.551944 16 6 0 -1.467871 -1.418496 0.235921 17 1 0 -1.389709 -2.504668 0.211793 18 6 0 -0.842628 -0.771370 1.435809 19 1 0 0.198732 -1.146718 1.541210 20 1 0 -1.382832 -1.133672 2.336770 21 6 0 -0.842621 0.771421 1.435773 22 1 0 0.198747 1.146767 1.541112 23 1 0 -1.382780 1.133769 2.336742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068231 0.000000 3 C 1.344644 2.245122 0.000000 4 H 2.245122 2.899990 1.068231 0.000000 5 C 2.290194 3.261621 2.290194 3.261622 0.000000 6 O 2.261639 3.323360 1.406562 2.068825 1.457013 7 O 1.406562 2.068824 2.261639 3.323360 1.457013 8 H 2.972483 3.874015 2.972485 3.874019 1.098005 9 H 3.023771 3.931350 3.023770 3.931347 1.096961 10 C 3.461138 3.929200 2.857401 2.685395 4.166693 11 H 4.155396 4.740025 3.245234 2.817941 4.585725 12 C 3.371840 3.477235 3.066680 2.802444 4.759130 13 H 4.040362 4.052505 3.610322 3.054016 5.575442 14 C 3.066656 2.802421 3.371824 3.477220 4.759113 15 H 3.610279 3.053970 4.040330 4.052475 5.575410 16 C 2.857370 2.685369 3.461116 3.929179 4.166666 17 H 3.245178 2.817887 4.155354 4.739990 4.585673 18 C 3.116274 3.416879 3.433027 4.018596 3.513827 19 H 2.804633 3.224526 3.309065 4.129003 2.743023 20 H 4.188970 4.401786 4.538321 5.094232 4.410258 21 C 3.433015 4.018590 3.116263 3.416864 3.513815 22 H 3.309008 4.128953 2.804574 3.224466 2.742981 23 H 4.538308 5.094234 4.188953 4.401770 4.410218 6 7 8 9 10 6 O 0.000000 7 O 2.332658 0.000000 8 H 2.082904 2.082904 0.000000 9 H 2.084230 2.084229 1.862741 0.000000 10 C 3.318545 4.198859 5.175490 4.150994 0.000000 11 H 3.494975 4.888750 5.502178 4.581076 1.089247 12 C 3.991907 4.398153 5.738558 4.927350 1.342745 13 H 4.645773 5.224057 6.480751 5.853127 2.130718 14 C 4.398144 3.991881 5.738538 4.927338 2.438934 15 H 5.224033 4.645731 6.480714 5.853104 3.388454 16 C 4.198842 3.318506 5.175460 4.150973 2.836993 17 H 4.888711 3.494907 5.502118 4.581036 3.924018 18 C 3.653997 3.122953 4.590523 3.151710 2.574163 19 H 3.291636 2.341983 3.753162 2.316731 3.325944 20 H 4.660865 4.053945 5.459302 3.854120 3.306741 21 C 3.122948 3.653979 4.590513 3.151699 1.499811 22 H 2.341937 3.291584 3.753123 2.316706 2.134292 23 H 4.053916 4.660834 5.459261 3.854072 2.121776 11 12 13 14 15 11 H 0.000000 12 C 2.130141 0.000000 13 H 2.498488 1.087219 0.000000 14 C 3.443425 1.461206 2.181142 0.000000 15 H 4.301102 2.181142 2.446838 1.087219 0.000000 16 C 3.924018 2.438933 3.388454 1.342745 2.130718 17 H 5.009338 3.443425 4.301103 2.130142 2.498489 18 C 3.539802 2.918687 4.003892 2.502879 3.500886 19 H 4.198041 3.738090 4.803834 3.259142 4.179106 20 H 4.213477 3.655843 4.710105 3.170499 4.078869 21 C 2.191307 2.502880 3.500886 2.918690 4.003895 22 H 2.476811 3.259125 4.179092 3.738061 4.803799 23 H 2.528855 3.170524 4.078890 3.655884 4.710154 16 17 18 19 20 16 C 0.000000 17 H 1.089247 0.000000 18 C 1.499811 2.191308 0.000000 19 H 2.134294 2.476796 1.111947 0.000000 20 H 2.121774 2.528873 1.111222 1.770432 0.000000 21 C 2.574165 3.539801 1.542791 2.185130 2.175547 22 H 3.325916 4.198006 2.185132 2.293486 2.887017 23 H 3.306774 4.213512 2.175546 2.886983 2.267441 21 22 23 21 C 0.000000 22 H 1.111948 0.000000 23 H 1.111221 1.770430 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078168 0.9383238 0.8884631 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1358520929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000100 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525113889303E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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=1.21D-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=4.09D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.80D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.15D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.48D-08 Max=9.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.73D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003896692 0.000004444 -0.002478685 2 1 0.000352874 0.000001344 -0.000234873 3 6 0.003896728 -0.000004537 -0.002478710 4 1 0.000352900 -0.000001354 -0.000234895 5 6 0.001397587 0.000000008 -0.000096712 6 8 0.002002557 -0.000050027 -0.000398513 7 8 0.002002800 0.000050023 -0.000398762 8 1 0.000125205 0.000000008 0.000016725 9 1 0.000093362 -0.000000007 -0.000014748 10 6 -0.004576002 0.000216337 0.002341035 11 1 -0.000733726 -0.000025550 0.000404419 12 6 -0.000369117 0.000070660 -0.000089239 13 1 0.000046373 -0.000003537 -0.000055195 14 6 -0.000369237 -0.000070574 -0.000089091 15 1 0.000046346 0.000003540 -0.000055170 16 6 -0.004576179 -0.000216331 0.002341170 17 1 -0.000733768 0.000025549 0.000404432 18 6 -0.001509260 -0.000029364 0.000672047 19 1 -0.000121776 0.000039750 -0.000293688 20 1 0.000203528 -0.000003786 0.000180034 21 6 -0.001509524 0.000029362 0.000672049 22 1 -0.000121815 -0.000039736 -0.000293640 23 1 0.000203453 0.000003777 0.000180010 ------------------------------------------------------------------- Cartesian Forces: Max 0.004576179 RMS 0.001284313 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 = 0.000000222 at pt 69 Maximum DWI gradient std dev = 0.007701086 at pt 36 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 = 0.27004 NET REACTION COORDINATE UP TO THIS POINT = 4.29506 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945657 -0.672304 -1.132753 2 1 0 0.448066 -1.449906 -1.670193 3 6 0 0.945655 0.672269 -1.132779 4 1 0 0.448057 1.449849 -1.670244 5 6 0 2.448667 0.000014 0.459155 6 8 0 1.824218 1.166226 -0.151581 7 8 0 1.824217 -1.166221 -0.151534 8 1 0 3.514809 0.000009 0.196290 9 1 0 2.215404 0.000036 1.530965 10 6 0 -1.483979 1.419148 0.244181 11 1 0 -1.419890 2.506403 0.228349 12 6 0 -2.109847 0.730649 -0.723608 13 1 0 -2.609124 1.223308 -1.554330 14 6 0 -2.109823 -0.730692 -0.723592 15 1 0 -2.609071 -1.223387 -1.554309 16 6 0 -1.483943 -1.419147 0.244221 17 1 0 -1.419817 -2.506400 0.228417 18 6 0 -0.848399 -0.771347 1.438225 19 1 0 0.195033 -1.145592 1.529662 20 1 0 -1.376163 -1.134395 2.345894 21 6 0 -0.848392 0.771399 1.438189 22 1 0 0.195046 1.145642 1.529565 23 1 0 -1.376113 1.134492 2.345865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068225 0.000000 3 C 1.344573 2.245002 0.000000 4 H 2.245002 2.899755 1.068225 0.000000 5 C 2.290245 3.261717 2.290245 3.261717 0.000000 6 O 2.261583 3.323269 1.406632 2.068960 1.457047 7 O 1.406632 2.068959 2.261583 3.323270 1.457047 8 H 2.969664 3.871812 2.969665 3.871815 1.098070 9 H 3.026498 3.933602 3.026498 3.933600 1.096900 10 C 3.489018 3.953365 2.890842 2.720060 4.186389 11 H 4.189581 4.769287 3.288240 2.865343 4.615299 12 C 3.387002 3.491957 3.083330 2.820682 4.765796 13 H 4.050622 4.062746 3.621851 3.067754 5.579589 14 C 3.083307 2.820659 3.386987 3.491943 4.765779 15 H 3.621809 3.067707 4.050590 4.062717 5.579558 16 C 2.890811 2.720034 3.488996 3.953346 4.186363 17 H 3.288185 2.865290 4.189540 4.769253 4.615249 18 C 3.136618 3.435625 3.451480 4.034488 3.524800 19 H 2.806402 3.224237 3.310082 4.127922 2.745408 20 H 4.207774 4.422252 4.555880 5.112286 4.413161 21 C 3.451468 4.034481 3.136608 3.435613 3.524790 22 H 3.310027 4.127873 2.806345 3.224180 2.745368 23 H 4.555866 5.112286 4.207758 4.422238 4.413124 6 7 8 9 10 6 O 0.000000 7 O 2.332447 0.000000 8 H 2.083069 2.083069 0.000000 9 H 2.084224 2.084223 1.862743 0.000000 10 C 3.341371 4.217213 5.196550 4.165948 0.000000 11 H 3.530532 4.914948 5.534826 4.603699 1.089257 12 C 3.999226 4.404798 5.746026 4.932007 1.342519 13 H 4.650320 5.228020 6.485652 5.855895 2.130480 14 C 4.404789 3.999200 5.746007 4.931995 2.439278 15 H 5.227996 4.650278 6.485616 5.855872 3.388715 16 C 4.217196 3.341334 5.196520 4.165928 2.838296 17 H 4.914910 3.530467 5.534768 4.603660 3.926104 18 C 3.663953 3.134666 4.601628 3.160778 2.574485 19 H 3.290186 2.341172 3.756487 2.322577 3.324069 20 H 4.666120 4.059629 5.461619 3.853621 3.308989 21 C 3.134662 3.663937 4.601618 3.160768 1.499735 22 H 2.341127 3.290137 3.756451 2.322554 2.132169 23 H 4.059602 4.666090 5.461580 3.853576 2.123616 11 12 13 14 15 11 H 0.000000 12 C 2.129687 0.000000 13 H 2.497710 1.087239 0.000000 14 C 3.443978 1.461341 2.181180 0.000000 15 H 4.301553 2.181180 2.446696 1.087239 0.000000 16 C 3.926105 2.439277 3.388715 1.342519 2.130480 17 H 5.012803 3.443978 4.301554 2.129687 2.497711 18 C 3.540345 2.919035 4.004271 2.503256 3.501366 19 H 4.199817 3.729609 4.794371 3.249870 4.168925 20 H 4.212045 3.665860 4.721304 3.181663 4.091402 21 C 2.191018 2.503257 3.501366 2.919038 4.004273 22 H 2.480495 3.249853 4.168910 3.729580 4.794335 23 H 2.523476 3.181686 4.091421 3.665898 4.721349 16 17 18 19 20 16 C 0.000000 17 H 1.089257 0.000000 18 C 1.499735 2.191019 0.000000 19 H 2.132171 2.480480 1.112282 0.000000 20 H 2.123613 2.523493 1.110947 1.770598 0.000000 21 C 2.574486 3.540345 1.542746 2.184481 2.175896 22 H 3.324042 4.199783 2.184483 2.291234 2.886808 23 H 3.309020 4.212078 2.175895 2.886776 2.268888 21 22 23 21 C 0.000000 22 H 1.112282 0.000000 23 H 1.110947 1.770597 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8029161 0.9310312 0.8829345 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6390353538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000144 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.533522606655E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=4.09D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.75D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.10D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.04D-07 Max=5.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=9.35D-08 Max=8.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.71D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-09 Max=2.89D-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 0.003380103 0.000001860 -0.002049115 2 1 0.000313429 0.000001129 -0.000201323 3 6 0.003380126 -0.000001936 -0.002049128 4 1 0.000313447 -0.000001138 -0.000201337 5 6 0.001286955 0.000000008 -0.000085390 6 8 0.001997920 -0.000039930 -0.000501278 7 8 0.001998118 0.000039915 -0.000501473 8 1 0.000118324 0.000000007 0.000031494 9 1 0.000069752 -0.000000006 -0.000016924 10 6 -0.003877860 0.000131615 0.001929969 11 1 -0.000605087 -0.000035980 0.000326632 12 6 -0.000492947 0.000059446 0.000023385 13 1 0.000021855 -0.000002709 -0.000036052 14 6 -0.000493056 -0.000059379 0.000023509 15 1 0.000021831 0.000002712 -0.000036033 16 6 -0.003878000 -0.000131606 0.001930078 17 1 -0.000605118 0.000035983 0.000326642 18 6 -0.001484546 -0.000026276 0.000626612 19 1 -0.000128128 0.000033834 -0.000225520 20 1 0.000137937 -0.000002972 0.000142057 21 6 -0.001484770 0.000026280 0.000626632 22 1 -0.000128157 -0.000033820 -0.000225477 23 1 0.000137872 0.000002964 0.000142042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003878000 RMS 0.001117173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000201 at pt 69 Maximum DWI gradient std dev = 0.007878399 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27001 NET REACTION COORDINATE UP TO THIS POINT = 4.56507 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959646 -0.672277 -1.141105 2 1 0 0.463326 -1.449797 -1.679829 3 6 0 0.959644 0.672242 -1.141130 4 1 0 0.463318 1.449740 -1.679881 5 6 0 2.454180 0.000014 0.458826 6 8 0 1.830898 1.166134 -0.153347 7 8 0 1.830898 -1.166130 -0.153300 8 1 0 3.520950 0.000009 0.198299 9 1 0 2.218541 0.000036 1.530068 10 6 0 -1.499750 1.419602 0.252104 11 1 0 -1.448557 2.507620 0.243848 12 6 0 -2.112458 0.730702 -0.723530 13 1 0 -2.608756 1.223251 -1.556120 14 6 0 -2.112434 -0.730745 -0.723513 15 1 0 -2.608705 -1.223330 -1.556097 16 6 0 -1.499714 -1.419602 0.252144 17 1 0 -1.448485 -2.507617 0.243916 18 6 0 -0.854956 -0.771327 1.440842 19 1 0 0.190223 -1.144491 1.519525 20 1 0 -1.371412 -1.135093 2.354395 21 6 0 -0.854951 0.771379 1.440806 22 1 0 0.190234 1.144541 1.519431 23 1 0 -1.371366 1.135190 2.354365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068221 0.000000 3 C 1.344518 2.244900 0.000000 4 H 2.244900 2.899536 1.068220 0.000000 5 C 2.290281 3.261794 2.290281 3.261794 0.000000 6 O 2.261526 3.323175 1.406673 2.069060 1.457077 7 O 1.406672 2.069060 2.261526 3.323175 1.457077 8 H 2.967532 3.870190 2.967533 3.870192 1.098122 9 H 3.028528 3.935255 3.028528 3.935253 1.096852 10 C 3.516478 3.977371 2.923742 2.754471 4.206130 11 H 4.222473 4.797601 3.329596 2.911204 4.643884 12 C 3.403020 3.507670 3.100907 2.840114 4.773474 13 H 4.061866 4.074086 3.634461 3.082897 5.584769 14 C 3.100884 2.840091 3.403005 3.507656 4.773458 15 H 3.634420 3.082851 4.061835 4.074058 5.584738 16 C 2.923712 2.754444 3.516456 3.977353 4.206104 17 H 3.329542 2.911151 4.222433 4.797568 4.643834 18 C 3.157379 3.454964 3.470338 4.050913 3.536907 19 H 2.809617 3.225471 3.312343 4.128052 2.749632 20 H 4.226885 4.443003 4.573728 5.130593 4.417784 21 C 3.470327 4.050906 3.157369 3.454952 3.536897 22 H 3.312291 4.128006 2.809563 3.225417 2.749596 23 H 4.573714 5.130592 4.226868 4.442989 4.417747 6 7 8 9 10 6 O 0.000000 7 O 2.332264 0.000000 8 H 2.083214 2.083214 0.000000 9 H 2.084212 2.084212 1.862761 0.000000 10 C 3.364796 4.235986 5.217813 4.180197 0.000000 11 H 3.565413 4.940545 5.566523 4.624927 1.089252 12 C 4.008088 4.412844 5.754908 4.936611 1.342332 13 H 4.656346 5.233313 6.492119 5.858635 2.130286 14 C 4.412834 4.008063 5.754890 4.936599 2.439509 15 H 5.233290 4.656306 6.492083 5.858613 3.388873 16 C 4.235969 3.364760 5.217784 4.180177 2.839204 17 H 4.940508 3.565350 5.566467 4.624888 3.927563 18 C 3.675461 3.148169 4.613831 3.170071 2.574690 19 H 3.290791 2.343209 3.761551 2.328976 3.322189 20 H 4.673244 4.067468 5.465567 3.854322 3.310977 21 C 3.148165 3.675446 4.613821 3.170062 1.499658 22 H 2.343167 3.290746 3.761517 2.328956 2.130216 23 H 4.067441 4.673216 5.465529 3.854280 2.125295 11 12 13 14 15 11 H 0.000000 12 C 2.129324 0.000000 13 H 2.497108 1.087254 0.000000 14 C 3.444347 1.461448 2.181209 0.000000 15 H 4.301829 2.181209 2.446581 1.087254 0.000000 16 C 3.927563 2.439509 3.388873 1.342332 2.130287 17 H 5.015237 3.444347 4.301829 2.129324 2.497109 18 C 3.540713 2.919231 4.004489 2.503463 3.501654 19 H 4.201294 3.721557 4.785403 3.241086 4.159287 20 H 4.210667 3.674774 4.731272 3.191572 4.102516 21 C 2.190801 2.503464 3.501655 2.919233 4.004491 22 H 2.484095 3.241069 4.159273 3.721529 4.785368 23 H 2.518692 3.191593 4.102534 3.674810 4.731315 16 17 18 19 20 16 C 0.000000 17 H 1.089252 0.000000 18 C 1.499658 2.190801 0.000000 19 H 2.130218 2.484081 1.112584 0.000000 20 H 2.125292 2.518708 1.110690 1.770820 0.000000 21 C 2.574691 3.540713 1.542707 2.183837 2.176238 22 H 3.322163 4.201262 2.183839 2.289033 2.886631 23 H 3.311007 4.210699 2.176238 2.886600 2.270283 21 22 23 21 C 0.000000 22 H 1.112584 0.000000 23 H 1.110690 1.770818 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7983519 0.9234203 0.8770655 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1254902471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000194 0.000000 0.000067 Rot= 1.000000 0.000000 -0.000011 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) = -0.540739518405E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=1.21D-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=4.08D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.71D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.05D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.22D-08 Max=8.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=2.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002915116 0.000000291 -0.001676434 2 1 0.000274492 0.000000918 -0.000169013 3 6 0.002915132 -0.000000354 -0.001676443 4 1 0.000274506 -0.000000925 -0.000169024 5 6 0.001179749 0.000000006 -0.000070697 6 8 0.001967629 -0.000029556 -0.000568111 7 8 0.001967794 0.000029534 -0.000568270 8 1 0.000110492 0.000000006 0.000043357 9 1 0.000049990 -0.000000004 -0.000018643 10 6 -0.003249726 0.000075518 0.001564586 11 1 -0.000489268 -0.000038588 0.000257476 12 6 -0.000605253 0.000048429 0.000113149 13 1 -0.000000318 -0.000002159 -0.000020181 14 6 -0.000605352 -0.000048376 0.000113249 15 1 -0.000000341 0.000002160 -0.000020164 16 6 -0.003249831 -0.000075505 0.001564669 17 1 -0.000489296 0.000038590 0.000257485 18 6 -0.001436201 -0.000022615 0.000576214 19 1 -0.000128314 0.000028189 -0.000166066 20 1 0.000081889 -0.000002413 0.000111329 21 6 -0.001436388 0.000022622 0.000576241 22 1 -0.000128336 -0.000028176 -0.000166029 23 1 0.000081834 0.000002407 0.000111320 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249831 RMS 0.000970256 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 = 0.000000179 at pt 34 Maximum DWI gradient std dev = 0.007737381 at pt 47 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 = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 4.83506 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973699 -0.672257 -1.149043 2 1 0 0.478798 -1.449697 -1.689179 3 6 0 0.973697 0.672221 -1.149068 4 1 0 0.478791 1.449640 -1.689232 5 6 0 2.460073 0.000014 0.458522 6 8 0 1.838521 1.166062 -0.155610 7 8 0 1.838521 -1.166057 -0.155564 8 1 0 3.527676 0.000010 0.201265 9 1 0 2.221100 0.000035 1.528991 10 6 0 -1.515099 1.419904 0.259551 11 1 0 -1.475390 2.508414 0.257976 12 6 0 -2.116021 0.730744 -0.722993 13 1 0 -2.609598 1.223201 -1.557268 14 6 0 -2.115997 -0.730787 -0.722976 15 1 0 -2.609548 -1.223279 -1.557245 16 6 0 -1.515064 -1.419903 0.259591 17 1 0 -1.475320 -2.508412 0.258045 18 6 0 -0.862296 -0.771312 1.443639 19 1 0 0.184332 -1.143424 1.510994 20 1 0 -1.368765 -1.135747 2.362221 21 6 0 -0.862291 0.771364 1.443604 22 1 0 0.184341 1.143474 1.510901 23 1 0 -1.368720 1.135843 2.362190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068218 0.000000 3 C 1.344478 2.244813 0.000000 4 H 2.244813 2.899338 1.068218 0.000000 5 C 2.290309 3.261861 2.290310 3.261861 0.000000 6 O 2.261469 3.323083 1.406683 2.069125 1.457103 7 O 1.406683 2.069125 2.261469 3.323083 1.457103 8 H 2.966154 3.869249 2.966155 3.869252 1.098161 9 H 3.029827 3.936238 3.029827 3.936236 1.096819 10 C 3.543358 4.000973 2.955900 2.788231 4.225833 11 H 4.253752 4.824615 3.368888 2.954902 4.671205 12 C 3.419985 3.524333 3.119506 2.860677 4.782319 13 H 4.074239 4.086560 3.648316 3.099489 5.591167 14 C 3.119484 2.860654 3.419970 3.524320 4.782303 15 H 3.648276 3.099444 4.074209 4.086534 5.591137 16 C 2.955870 2.788204 3.543337 4.000956 4.225807 17 H 3.368836 2.954849 4.253714 4.824584 4.671157 18 C 3.178472 3.474664 3.489526 4.067680 3.550145 19 H 2.814408 3.228254 3.315961 4.129422 2.755748 20 H 4.246284 4.463843 4.591844 5.148976 4.424253 21 C 3.489515 4.067673 3.178464 3.474654 3.550136 22 H 3.315911 4.129377 2.814356 3.228202 2.755714 23 H 4.591830 5.148974 4.246269 4.463830 4.424219 6 7 8 9 10 6 O 0.000000 7 O 2.332119 0.000000 8 H 2.083334 2.083335 0.000000 9 H 2.084194 2.084194 1.862793 0.000000 10 C 3.388740 4.255148 5.239187 4.193649 0.000000 11 H 3.599301 4.965357 5.596962 4.644511 1.089236 12 C 4.018684 4.422469 5.765374 4.941253 1.342177 13 H 4.664083 5.240143 6.500367 5.861465 2.130129 14 C 4.422460 4.018661 5.765356 4.941242 2.439653 15 H 5.240119 4.664044 6.500332 5.861443 3.388950 16 C 4.255131 3.388706 5.239159 4.193629 2.839806 17 H 4.965321 3.599240 5.596907 4.644473 3.928517 18 C 3.688553 3.163493 4.627125 3.179559 2.574810 19 H 3.293575 2.348248 3.768393 2.335862 3.320365 20 H 4.682358 4.077602 5.471271 3.856346 3.312701 21 C 3.163488 3.688540 4.627116 3.179550 1.499581 22 H 2.348208 3.293532 3.768362 2.335844 2.128470 23 H 4.077576 4.682331 5.471235 3.856305 2.126783 11 12 13 14 15 11 H 0.000000 12 C 2.129042 0.000000 13 H 2.496660 1.087266 0.000000 14 C 3.444570 1.461531 2.181227 0.000000 15 H 4.301962 2.181228 2.446480 1.087266 0.000000 16 C 3.928518 2.439652 3.388950 1.342177 2.130129 17 H 5.016826 3.444570 4.301963 2.129042 2.496661 18 C 3.540944 2.919297 4.004571 2.503523 3.501781 19 H 4.202457 3.714138 4.777152 3.233017 4.150449 20 H 4.209409 3.682489 4.739905 3.200123 4.112106 21 C 2.190650 2.503524 3.501781 2.919298 4.004573 22 H 2.487486 3.233000 4.150435 3.714110 4.777118 23 H 2.514566 3.200143 4.112123 3.682522 4.739945 16 17 18 19 20 16 C 0.000000 17 H 1.089236 0.000000 18 C 1.499582 2.190650 0.000000 19 H 2.128472 2.487472 1.112849 0.000000 20 H 2.126781 2.514582 1.110458 1.771088 0.000000 21 C 2.574810 3.540944 1.542676 2.183202 2.176567 22 H 3.320339 4.202427 2.183204 2.286898 2.886474 23 H 3.312729 4.209439 2.176566 2.886444 2.271590 21 22 23 21 C 0.000000 22 H 1.112849 0.000000 23 H 1.110457 1.771087 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941454 0.9155038 0.8708465 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.5951892442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000246 0.000000 0.000088 Rot= 1.000000 0.000000 0.000002 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) = -0.546918623739E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=1.21D-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=4.07D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.66D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.01D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=4.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=9.08D-08 Max=8.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.80D-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 0.002499843 -0.000000546 -0.001355742 2 1 0.000237155 0.000000711 -0.000138928 3 6 0.002499851 0.000000496 -0.001355745 4 1 0.000237164 -0.000000716 -0.000138934 5 6 0.001078059 0.000000005 -0.000055081 6 8 0.001911102 -0.000020079 -0.000600554 7 8 0.001911239 0.000020056 -0.000600682 8 1 0.000101750 0.000000005 0.000051827 9 1 0.000034519 -0.000000004 -0.000020128 10 6 -0.002694991 0.000040551 0.001246705 11 1 -0.000387897 -0.000035307 0.000197837 12 6 -0.000701234 0.000037406 0.000178753 13 1 -0.000019876 -0.000001728 -0.000007467 14 6 -0.000701321 -0.000037365 0.000178835 15 1 -0.000019896 0.000001729 -0.000007452 16 6 -0.002695072 -0.000040538 0.001246771 17 1 -0.000387919 0.000035311 0.000197845 18 6 -0.001364141 -0.000018380 0.000520269 19 1 -0.000123320 0.000022790 -0.000116201 20 1 0.000036329 -0.000002082 0.000086975 21 6 -0.001364294 0.000018388 0.000520298 22 1 -0.000123336 -0.000022779 -0.000116169 23 1 0.000036283 0.000002076 0.000086969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002695072 RMS 0.000842226 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.007206393 at pt 47 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 = 0.26997 NET REACTION COORDINATE UP TO THIS POINT = 5.10502 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987744 -0.672242 -1.156497 2 1 0 0.494293 -1.449609 -1.698061 3 6 0 0.987742 0.672207 -1.156523 4 1 0 0.494286 1.449552 -1.698114 5 6 0 2.466356 0.000014 0.458255 6 8 0 1.847098 1.166012 -0.158338 7 8 0 1.847099 -1.166008 -0.158292 8 1 0 3.534987 0.000010 0.205187 9 1 0 2.223115 0.000035 1.527745 10 6 0 -1.529907 1.420092 0.266426 11 1 0 -1.500054 2.508887 0.270530 12 6 0 -2.120664 0.730776 -0.721980 13 1 0 -2.611853 1.223155 -1.557722 14 6 0 -2.120640 -0.730818 -0.721962 15 1 0 -2.611805 -1.223233 -1.557698 16 6 0 -1.529872 -1.420091 0.266467 17 1 0 -1.499985 -2.508885 0.270599 18 6 0 -0.870357 -0.771302 1.446568 19 1 0 0.177448 -1.142404 1.504178 20 1 0 -1.368295 -1.136339 2.369321 21 6 0 -0.870353 0.771354 1.446533 22 1 0 0.177455 1.142455 1.504087 23 1 0 -1.368253 1.136434 2.369289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068216 0.000000 3 C 1.344449 2.244740 0.000000 4 H 2.244740 2.899161 1.068216 0.000000 5 C 2.290337 3.261923 2.290338 3.261924 0.000000 6 O 2.261413 3.322996 1.406665 2.069155 1.457127 7 O 1.406665 2.069155 2.261413 3.322997 1.457127 8 H 2.965561 3.869053 2.965562 3.869055 1.098186 9 H 3.030388 3.936511 3.030388 3.936510 1.096803 10 C 3.569473 4.023901 2.987084 2.820929 4.245414 11 H 4.283122 4.849996 3.405731 2.995854 4.697030 12 C 3.437945 3.541865 3.139179 2.882263 4.792465 13 H 4.087862 4.100184 3.663550 3.117542 5.598969 14 C 3.139157 2.882239 3.437930 3.541854 4.792449 15 H 3.663510 3.117497 4.087833 4.100158 5.598940 16 C 2.987055 2.820901 3.569453 4.023884 4.245389 17 H 3.405680 2.995802 4.283084 4.849966 4.696983 18 C 3.199735 3.494433 3.508893 4.084540 3.564456 19 H 2.820784 3.232507 3.320951 4.131984 2.763725 20 H 4.265876 4.484525 4.610132 5.167211 4.432609 21 C 3.508883 4.084533 3.199726 3.494424 3.564448 22 H 3.320904 4.131941 2.820734 3.232458 2.763694 23 H 4.610119 5.167208 4.265861 4.484514 4.432576 6 7 8 9 10 6 O 0.000000 7 O 2.332020 0.000000 8 H 2.083430 2.083430 0.000000 9 H 2.084171 2.084171 1.862838 0.000000 10 C 3.413084 4.274631 5.260564 4.206264 0.000000 11 H 3.631896 4.989206 5.625866 4.662286 1.089211 12 C 4.031161 4.433810 5.777546 4.946075 1.342049 13 H 4.673734 5.248691 6.510574 5.864559 2.130002 14 C 4.433801 4.031138 5.777528 4.946063 2.439732 15 H 5.248668 4.673696 6.510541 5.864537 3.388968 16 C 4.274614 3.413051 5.260536 4.206245 2.840184 17 H 4.989170 3.631836 5.625813 4.662249 3.929093 18 C 3.703171 3.180556 4.641444 3.189219 2.574869 19 H 3.298557 2.356290 3.776977 2.343176 3.318656 20 H 4.693467 4.090045 5.478771 3.859769 3.314156 21 C 3.180552 3.703159 4.641436 3.189212 1.499509 22 H 2.356251 3.298517 3.776948 2.343161 2.126964 23 H 4.090019 4.693442 5.478737 3.859731 2.128058 11 12 13 14 15 11 H 0.000000 12 C 2.128829 0.000000 13 H 2.496340 1.087276 0.000000 14 C 3.444686 1.461594 2.181237 0.000000 15 H 4.301992 2.181237 2.446388 1.087276 0.000000 16 C 3.929094 2.439732 3.388967 1.342049 2.130002 17 H 5.017772 3.444686 4.301992 2.128829 2.496340 18 C 3.541077 2.919265 4.004551 2.503472 3.501785 19 H 4.203311 3.707546 4.769833 3.225882 4.142650 20 H 4.208320 3.688945 4.747138 3.207258 4.120115 21 C 2.190554 2.503472 3.501785 2.919266 4.004552 22 H 2.490550 3.225865 4.142636 3.707519 4.769799 23 H 2.511132 3.207277 4.120131 3.688977 4.747176 16 17 18 19 20 16 C 0.000000 17 H 1.089211 0.000000 18 C 1.499509 2.190554 0.000000 19 H 2.126966 2.490536 1.113073 0.000000 20 H 2.128055 2.511147 1.110255 1.771392 0.000000 21 C 2.574870 3.541077 1.542656 2.182585 2.176872 22 H 3.318632 4.203282 2.182587 2.284859 2.886325 23 H 3.314182 4.208349 2.176872 2.886297 2.272773 21 22 23 21 C 0.000000 22 H 1.113073 0.000000 23 H 1.110255 1.771391 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903289 0.9073157 0.8642873 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0496545911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000299 0.000000 0.000112 Rot= 1.000000 0.000000 0.000014 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) = -0.552207151727E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=4.06D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.62D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.97D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.93D-08 Max=8.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.65D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002132372 -0.000000889 -0.001082330 2 1 0.000202337 0.000000506 -0.000111779 3 6 0.002132372 0.000000850 -0.001082319 4 1 0.000202344 -0.000000510 -0.000111784 5 6 0.000984033 0.000000002 -0.000040971 6 8 0.001829431 -0.000012311 -0.000601658 7 8 0.001829547 0.000012287 -0.000601754 8 1 0.000092325 0.000000005 0.000056549 9 1 0.000023600 -0.000000003 -0.000021478 10 6 -0.002216176 0.000020572 0.000977054 11 1 -0.000302077 -0.000028446 0.000148182 12 6 -0.000776037 0.000026784 0.000221006 13 1 -0.000036434 -0.000001337 0.000002257 14 6 -0.000776110 -0.000026753 0.000221070 15 1 -0.000036453 0.000001338 0.000002269 16 6 -0.002216238 -0.000020559 0.000977107 17 1 -0.000302095 0.000028449 0.000148190 18 6 -0.001270545 -0.000013939 0.000458749 19 1 -0.000114489 0.000017759 -0.000076456 20 1 0.000001747 -0.000001878 0.000067874 21 6 -0.001270665 0.000013948 0.000458779 22 1 -0.000114501 -0.000017749 -0.000076431 23 1 0.000001710 0.000001873 0.000067872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216238 RMS 0.000731395 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 = 0.000000139 at pt 34 Maximum DWI gradient std dev = 0.006295112 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26995 NET REACTION COORDINATE UP TO THIS POINT = 5.37497 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001693 -0.672233 -1.163388 2 1 0 0.509616 -1.449532 -1.706298 3 6 0 1.001691 0.672197 -1.163414 4 1 0 0.509610 1.449474 -1.706351 5 6 0 2.473048 0.000014 0.458027 6 8 0 1.856592 1.165987 -0.161466 7 8 0 1.856594 -1.165982 -0.161420 8 1 0 3.542862 0.000011 0.209969 9 1 0 2.224707 0.000035 1.526344 10 6 0 -1.544081 1.420205 0.272651 11 1 0 -1.522337 2.509138 0.281384 12 6 0 -2.126476 0.730800 -0.720500 13 1 0 -2.615691 1.223113 -1.557452 14 6 0 -2.126453 -0.730842 -0.720482 15 1 0 -2.615644 -1.223191 -1.557426 16 6 0 -1.544047 -1.420204 0.272692 17 1 0 -1.522269 -2.509136 0.281454 18 6 0 -0.879024 -0.771296 1.449550 19 1 0 0.169723 -1.141450 1.499059 20 1 0 -1.369925 -1.136854 2.375659 21 6 0 -0.879020 0.771348 1.449515 22 1 0 0.169729 1.141502 1.498970 23 1 0 -1.369886 1.136949 2.375626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068216 0.000000 3 C 1.344429 2.244681 0.000000 4 H 2.244681 2.899006 1.068216 0.000000 5 C 2.290369 3.261986 2.290369 3.261987 0.000000 6 O 2.261361 3.322919 1.406622 2.069154 1.457148 7 O 1.406622 2.069154 2.261361 3.322919 1.457148 8 H 2.965732 3.869604 2.965733 3.869606 1.098197 9 H 3.030242 3.936084 3.030242 3.936083 1.096801 10 C 3.594644 4.045899 3.017077 2.852183 4.264813 11 H 4.310361 4.873477 3.439842 3.033609 4.721229 12 C 3.456890 3.560144 3.159910 2.904710 4.804018 13 H 4.102814 4.114940 3.680248 3.137023 5.608332 14 C 3.159889 2.904687 3.456876 3.560133 4.804003 15 H 3.680210 3.136979 4.102786 4.114915 5.608303 16 C 3.017048 2.852156 3.594624 4.045883 4.264788 17 H 3.439791 3.033558 4.310324 4.873448 4.721183 18 C 3.220924 3.513929 3.528220 4.101199 3.579723 19 H 2.828598 3.238017 3.327198 4.135585 2.773444 20 H 4.285476 4.504755 4.628419 5.185032 4.442772 21 C 3.528211 4.101192 3.220917 3.513921 3.579716 22 H 3.327153 4.135544 2.828550 3.237970 2.773415 23 H 4.628407 5.185028 4.285461 4.504744 4.442741 6 7 8 9 10 6 O 0.000000 7 O 2.331969 0.000000 8 H 2.083500 2.083500 0.000000 9 H 2.084143 2.084143 1.862894 0.000000 10 C 3.437683 4.294342 5.281844 4.218103 0.000000 11 H 3.662968 5.011962 5.653058 4.678233 1.089185 12 C 4.045583 4.446932 5.791479 4.951275 1.341943 13 H 4.685441 5.259089 6.522847 5.868149 2.129898 14 C 4.446922 4.045561 5.791462 4.951263 2.439769 15 H 5.259066 4.685405 6.522814 5.868128 3.388949 16 C 4.294325 3.437651 5.281817 4.218084 2.840409 17 H 5.011927 3.662911 5.653007 4.678197 3.929411 18 C 3.719144 3.199157 4.656667 3.199062 2.574893 19 H 3.305622 2.367135 3.787183 2.350892 3.317119 20 H 4.706431 4.104638 5.488001 3.864614 3.315347 21 C 3.199153 3.719133 4.656660 3.199055 1.499444 22 H 2.367098 3.305585 3.787157 2.350879 2.125719 23 H 4.104613 4.706408 5.487969 3.864577 2.129104 11 12 13 14 15 11 H 0.000000 12 C 2.128671 0.000000 13 H 2.496117 1.087286 0.000000 14 C 3.444729 1.461642 2.181241 0.000000 15 H 4.301956 2.181241 2.446304 1.087286 0.000000 16 C 3.929411 2.439769 3.388948 1.341943 2.129898 17 H 5.018273 3.444729 4.301956 2.128672 2.496117 18 C 3.541145 2.919169 4.004465 2.503349 3.501709 19 H 4.203878 3.701931 4.763607 3.219843 4.136068 20 H 4.207430 3.694144 4.752971 3.212985 4.126552 21 C 2.190502 2.503349 3.501709 2.919170 4.004466 22 H 2.493197 3.219827 4.136054 3.701904 4.763574 23 H 2.508385 3.213003 4.126567 3.694174 4.753007 16 17 18 19 20 16 C 0.000000 17 H 1.089185 0.000000 18 C 1.499444 2.190502 0.000000 19 H 2.125721 2.493184 1.113254 0.000000 20 H 2.129102 2.508399 1.110088 1.771713 0.000000 21 C 2.574893 3.541145 1.542644 2.181998 2.177146 22 H 3.317095 4.203850 2.181999 2.282951 2.886178 23 H 3.315372 4.207459 2.177145 2.886151 2.273802 21 22 23 21 C 0.000000 22 H 1.113254 0.000000 23 H 1.110088 1.771712 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7869439 0.8989114 0.8574178 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.4919804985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000350 0.000000 0.000134 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556740387361E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=1.21D-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=4.05D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.93D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.58D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.77D-08 Max=8.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.57D-09 Max=2.73D-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 0.001810495 -0.000000943 -0.000851511 2 1 0.000170727 0.000000307 -0.000087984 3 6 0.001810492 0.000000912 -0.000851507 4 1 0.000170731 -0.000000311 -0.000087985 5 6 0.000899511 0.000000002 -0.000030380 6 8 0.001725597 -0.000006649 -0.000576147 7 8 0.001725691 0.000006627 -0.000576230 8 1 0.000082684 0.000000004 0.000057420 9 1 0.000017183 -0.000000003 -0.000022611 10 6 -0.001813593 0.000010470 0.000754419 11 1 -0.000232078 -0.000020368 0.000108383 12 6 -0.000826030 0.000017297 0.000242700 13 1 -0.000049619 -0.000000983 0.000009264 14 6 -0.000826089 -0.000017275 0.000242748 15 1 -0.000049632 0.000000983 0.000009273 16 6 -0.001813643 -0.000010458 0.000754463 17 1 -0.000232091 0.000020372 0.000108389 18 6 -0.001159707 -0.000009834 0.000392626 19 1 -0.000103353 0.000013286 -0.000046820 20 1 -0.000022043 -0.000001690 0.000052821 21 6 -0.001159799 0.000009844 0.000392650 22 1 -0.000103362 -0.000013277 -0.000046800 23 1 -0.000022071 0.000001686 0.000052819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813643 RMS 0.000635758 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 = 0.000000123 at pt 45 Maximum DWI gradient std dev = 0.005142682 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26995 NET REACTION COORDINATE UP TO THIS POINT = 5.64493 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015449 -0.672227 -1.169641 2 1 0 0.524586 -1.449466 -1.713736 3 6 0 1.015447 0.672191 -1.169666 4 1 0 0.524581 1.449408 -1.713789 5 6 0 2.480171 0.000014 0.457824 6 8 0 1.866921 1.165982 -0.164893 7 8 0 1.866923 -1.165978 -0.164848 8 1 0 3.551274 0.000011 0.215402 9 1 0 2.226103 0.000035 1.524805 10 6 0 -1.557584 1.420272 0.278183 11 1 0 -1.542214 2.509253 0.290523 12 6 0 -2.133493 0.730817 -0.718592 13 1 0 -2.621215 1.223075 -1.556459 14 6 0 -2.133471 -0.730859 -0.718573 15 1 0 -2.621169 -1.223154 -1.556433 16 6 0 -1.557550 -1.420271 0.278225 17 1 0 -1.542147 -2.509251 0.290593 18 6 0 -0.888130 -0.771294 1.452477 19 1 0 0.161358 -1.140579 1.495458 20 1 0 -1.373409 -1.137283 2.381220 21 6 0 -0.888127 0.771346 1.452442 22 1 0 0.161363 1.140631 1.495370 23 1 0 -1.373372 1.137377 2.381186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068216 0.000000 3 C 1.344417 2.244634 0.000000 4 H 2.244634 2.898873 1.068216 0.000000 5 C 2.290406 3.262051 2.290407 3.262051 0.000000 6 O 2.261313 3.322852 1.406559 2.069127 1.457166 7 O 1.406558 2.069127 2.261313 3.322852 1.457166 8 H 2.966590 3.870839 2.966590 3.870840 1.098194 9 H 3.029464 3.935017 3.029465 3.935016 1.096813 10 C 3.618735 4.066764 3.045716 2.881703 4.284025 11 H 4.335381 4.894912 3.471107 3.067927 4.743822 12 C 3.476754 3.579013 3.181624 2.927823 4.817045 13 H 4.119117 4.130772 3.698431 3.157849 5.619373 14 C 3.181603 2.927800 3.476740 3.579002 4.817030 15 H 3.698394 3.157806 4.119089 4.130749 5.619346 16 C 3.045687 2.881675 3.618715 4.066748 4.284001 17 H 3.471058 3.067876 4.335345 4.894884 4.743778 18 C 3.241748 3.532787 3.547237 4.117342 3.595790 19 H 2.837530 3.244421 3.334439 4.139955 2.784696 20 H 4.304826 4.524213 4.646463 5.202156 4.454545 21 C 3.547228 4.117335 3.241741 3.532780 3.595783 22 H 3.334396 4.139914 2.837484 3.244375 2.784669 23 H 4.646451 5.202152 4.304812 4.524203 4.454516 6 7 8 9 10 6 O 0.000000 7 O 2.331961 0.000000 8 H 2.083545 2.083545 0.000000 9 H 2.084112 2.084112 1.862958 0.000000 10 C 3.462400 4.314188 5.302972 4.229353 0.000000 11 H 3.692422 5.033578 5.678517 4.692531 1.089159 12 C 4.061929 4.461815 5.807151 4.957111 1.341856 13 H 4.699264 5.271389 6.537201 5.872522 2.129814 14 C 4.461805 4.061907 5.807134 4.957100 2.439781 15 H 5.271367 4.699228 6.537169 5.872501 3.388912 16 C 4.314170 3.462369 5.302946 4.229334 2.840542 17 H 5.033543 3.692366 5.678467 4.692495 3.929572 18 C 3.736206 3.218980 4.672641 3.209148 2.574898 19 H 3.314504 2.380381 3.798818 2.359032 3.315792 20 H 4.720959 4.121048 5.498791 3.870843 3.316289 21 C 3.218976 3.736196 4.672634 3.209142 1.499387 22 H 2.380345 3.314469 3.798793 2.359021 2.124741 23 H 4.121024 4.720937 5.498760 3.870808 2.129927 11 12 13 14 15 11 H 0.000000 12 C 2.128557 0.000000 13 H 2.495964 1.087296 0.000000 14 C 3.444733 1.461676 2.181240 0.000000 15 H 4.301889 2.181240 2.446229 1.087296 0.000000 16 C 3.929572 2.439781 3.388912 1.341856 2.129814 17 H 5.018503 3.444733 4.301889 2.128557 2.495965 18 C 3.541179 2.919042 4.004346 2.503191 3.501591 19 H 4.204200 3.697361 4.758547 3.214972 4.130776 20 H 4.206748 3.698156 4.757481 3.217389 4.131512 21 C 2.190481 2.503191 3.501591 2.919043 4.004347 22 H 2.495387 3.214955 4.130763 3.697335 4.758515 23 H 2.506277 3.217405 4.131526 3.698184 4.757515 16 17 18 19 20 16 C 0.000000 17 H 1.089159 0.000000 18 C 1.499388 2.190481 0.000000 19 H 2.124742 2.495374 1.113393 0.000000 20 H 2.129925 2.506290 1.109958 1.772031 0.000000 21 C 2.574898 3.541180 1.542640 2.181451 2.177381 22 H 3.315769 4.204173 2.181452 2.281210 2.886026 23 H 3.316313 4.206776 2.177381 2.886000 2.274660 21 22 23 21 C 0.000000 22 H 1.113393 0.000000 23 H 1.109958 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7840367 0.8903589 0.8502831 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9264180332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000394 0.000000 0.000153 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560636997836E-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=1.19D-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=4.04D-04 Max=5.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.49D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.62D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.60D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.55D-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 0.001531400 -0.000000865 -0.000658566 2 1 0.000142727 0.000000126 -0.000067645 3 6 0.001531391 0.000000841 -0.000658555 4 1 0.000142730 -0.000000128 -0.000067646 5 6 0.000825575 0.000000002 -0.000024608 6 8 0.001604254 -0.000003056 -0.000530123 7 8 0.001604333 0.000003036 -0.000530190 8 1 0.000073460 0.000000004 0.000054673 9 1 0.000014849 -0.000000003 -0.000023265 10 6 -0.001484074 0.000006144 0.000575324 11 1 -0.000177167 -0.000012996 0.000077695 12 6 -0.000849968 0.000009694 0.000247947 13 1 -0.000059243 -0.000000678 0.000013952 14 6 -0.000850014 -0.000009678 0.000247983 15 1 -0.000059254 0.000000679 0.000013959 16 6 -0.001484114 -0.000006133 0.000575360 17 1 -0.000177178 0.000012998 0.000077700 18 6 -0.001037471 -0.000006507 0.000323837 19 1 -0.000091308 0.000009550 -0.000026593 20 1 -0.000036029 -0.000001430 0.000040742 21 6 -0.001037538 0.000006517 0.000323856 22 1 -0.000091314 -0.000009544 -0.000026578 23 1 -0.000036049 0.000001427 0.000040741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604333 RMS 0.000553165 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.004020834 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26997 NET REACTION COORDINATE UP TO THIS POINT = 5.91489 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028931 -0.672223 -1.175189 2 1 0 0.539058 -1.449409 -1.720255 3 6 0 1.028929 0.672187 -1.175214 4 1 0 0.539053 1.449351 -1.720308 5 6 0 2.487771 0.000015 0.457611 6 8 0 1.877968 1.165995 -0.168497 7 8 0 1.877970 -1.165991 -0.168453 8 1 0 3.560195 0.000011 0.221181 9 1 0 2.227625 0.000034 1.523148 10 6 0 -1.570445 1.420314 0.283019 11 1 0 -1.559858 2.509297 0.298044 12 6 0 -2.141696 0.730829 -0.716315 13 1 0 -2.628456 1.223043 -1.554782 14 6 0 -2.141674 -0.730871 -0.716296 15 1 0 -2.628412 -1.223121 -1.554755 16 6 0 -1.570412 -1.420313 0.283061 17 1 0 -1.559792 -2.509295 0.298115 18 6 0 -0.897483 -0.771295 1.455224 19 1 0 0.152583 -1.139802 1.493042 20 1 0 -1.378349 -1.137624 2.386012 21 6 0 -0.897481 0.771347 1.455189 22 1 0 0.152587 1.139854 1.492955 23 1 0 -1.378314 1.137718 2.385978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068218 0.000000 3 C 1.344410 2.244596 0.000000 4 H 2.244596 2.898760 1.068218 0.000000 5 C 2.290448 3.262118 2.290448 3.262118 0.000000 6 O 2.261269 3.322795 1.406482 2.069082 1.457183 7 O 1.406482 2.069082 2.261269 3.322795 1.457183 8 H 2.968003 3.872630 2.968004 3.872631 1.098178 9 H 3.028171 3.933422 3.028171 3.933421 1.096834 10 C 3.641681 4.086370 3.072928 2.909320 4.303121 11 H 4.358247 4.914299 3.499612 3.098815 4.765004 12 C 3.497428 3.598302 3.204199 2.951388 4.831579 13 H 4.136739 4.147593 3.718062 3.179894 5.632167 14 C 3.204179 2.951365 3.497414 3.598292 4.831564 15 H 3.718026 3.179852 4.136712 4.147571 5.632140 16 C 3.072900 2.909293 3.641661 4.086355 4.303097 17 H 3.499563 3.098765 4.358211 4.914271 4.764960 18 C 3.261895 3.550655 3.565657 4.132663 3.612491 19 H 2.847116 3.251229 3.342286 4.144718 2.797213 20 H 4.323627 4.542586 4.663983 5.218307 4.467643 21 C 3.565649 4.132656 3.261888 3.550648 3.612485 22 H 3.342244 4.144679 2.847072 3.251185 2.797187 23 H 4.663971 5.218303 4.323613 4.542576 4.467614 6 7 8 9 10 6 O 0.000000 7 O 2.331986 0.000000 8 H 2.083568 2.083568 0.000000 9 H 2.084079 2.084079 1.863026 0.000000 10 C 3.487133 4.334094 5.323961 4.240336 0.000000 11 H 3.720318 5.054110 5.702400 4.705561 1.089138 12 C 4.080094 4.478370 5.824479 4.963891 1.341784 13 H 4.715178 5.285572 6.553569 5.878004 2.129746 14 C 4.478360 4.080074 5.824463 4.963880 2.439781 15 H 5.285550 4.715143 6.553538 5.877983 3.388872 16 C 4.334076 3.487103 5.323935 4.240316 2.840626 17 H 5.054075 3.720264 5.702351 4.705525 3.929652 18 C 3.754023 3.239638 4.689208 3.219606 2.574896 19 H 3.324810 2.395456 3.811644 2.367685 3.314690 20 H 4.736642 4.138805 5.510892 3.878382 3.317006 21 C 3.239633 3.754014 4.689202 3.219601 1.499340 22 H 2.395422 3.324778 3.811620 2.367675 2.124016 23 H 4.138782 4.736621 5.510862 3.878349 2.130542 11 12 13 14 15 11 H 0.000000 12 C 2.128475 0.000000 13 H 2.495860 1.087307 0.000000 14 C 3.444718 1.461701 2.181237 0.000000 15 H 4.301815 2.181238 2.446164 1.087307 0.000000 16 C 3.929652 2.439781 3.388872 1.341784 2.129746 17 H 5.018592 3.444718 4.301815 2.128475 2.495860 18 C 3.541198 2.918908 4.004221 2.503027 3.501461 19 H 4.204330 3.693810 4.754623 3.211232 4.126734 20 H 4.206256 3.701114 4.760816 3.220625 4.135168 21 C 2.190479 2.503026 3.501461 2.918908 4.004221 22 H 2.497129 3.211216 4.126721 3.693784 4.754592 23 H 2.504727 3.220641 4.135181 3.701141 4.760849 16 17 18 19 20 16 C 0.000000 17 H 1.089138 0.000000 18 C 1.499340 2.190479 0.000000 19 H 2.124017 2.497116 1.113493 0.000000 20 H 2.130540 2.504739 1.109863 1.772330 0.000000 21 C 2.574896 3.541199 1.542642 2.180953 2.177575 22 H 3.314668 4.204305 2.180954 2.279656 2.885866 23 H 3.317029 4.206282 2.177575 2.885841 2.275342 21 22 23 21 C 0.000000 22 H 1.113493 0.000000 23 H 1.109863 1.772329 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7816545 0.8817285 0.8429351 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.3576686236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000428 0.000000 0.000166 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.563996698093E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=1.21D-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=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.87D-06 Max=2.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.46D-08 Max=7.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.58D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-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 0.001291479 -0.000000768 -0.000498645 2 1 0.000118440 -0.000000023 -0.000050611 3 6 0.001291467 0.000000750 -0.000498634 4 1 0.000118441 0.000000022 -0.000050611 5 6 0.000762278 0.000000001 -0.000023943 6 8 0.001471172 -0.000001143 -0.000470354 7 8 0.001471238 0.000001127 -0.000470411 8 1 0.000065312 0.000000003 0.000048858 9 1 0.000015828 -0.000000002 -0.000023097 10 6 -0.001220693 0.000004621 0.000434393 11 1 -0.000135650 -0.000007395 0.000054862 12 6 -0.000849489 0.000004333 0.000241277 13 1 -0.000065413 -0.000000448 0.000016800 14 6 -0.000849522 -0.000004322 0.000241303 15 1 -0.000065421 0.000000449 0.000016805 16 6 -0.001220725 -0.000004612 0.000434420 17 1 -0.000135658 0.000007397 0.000054866 18 6 -0.000910255 -0.000004151 0.000254916 19 1 -0.000079361 0.000006645 -0.000014438 20 1 -0.000041894 -0.000001118 0.000030873 21 6 -0.000910300 0.000004160 0.000254927 22 1 -0.000079366 -0.000006640 -0.000014428 23 1 -0.000041908 0.000001117 0.000030872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471238 RMS 0.000481575 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 = 0.000000097 at pt 45 Maximum DWI gradient std dev = 0.003235906 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 6.18488 # 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 1.042074 -0.672222 -1.179980 2 1 0 0.552925 -1.449362 -1.725768 3 6 0 1.042071 0.672185 -1.180005 4 1 0 0.552920 1.449304 -1.725822 5 6 0 2.495910 0.000015 0.457339 6 8 0 1.889602 1.166018 -0.172146 7 8 0 1.889605 -1.166014 -0.172102 8 1 0 3.569617 0.000012 0.226928 9 1 0 2.229664 0.000034 1.521396 10 6 0 -1.582755 1.420344 0.287193 11 1 0 -1.575602 2.509311 0.304131 12 6 0 -2.151027 0.730838 -0.713743 13 1 0 -2.637387 1.223015 -1.552479 14 6 0 -2.151005 -0.730880 -0.713724 15 1 0 -2.637343 -1.223093 -1.552452 16 6 0 -1.582722 -1.420343 0.287235 17 1 0 -1.575537 -2.509309 0.304203 18 6 0 -0.906887 -0.771297 1.457659 19 1 0 0.143629 -1.139121 1.491371 20 1 0 -1.384258 -1.137884 2.390067 21 6 0 -0.906885 0.771349 1.457625 22 1 0 0.143633 1.139174 1.491286 23 1 0 -1.384224 1.137978 2.390033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068222 0.000000 3 C 1.344407 2.244568 0.000000 4 H 2.244568 2.898666 1.068222 0.000000 5 C 2.290493 3.262183 2.290493 3.262184 0.000000 6 O 2.261229 3.322749 1.406399 2.069028 1.457198 7 O 1.406399 2.069028 2.261229 3.322749 1.457197 8 H 2.969808 3.874808 2.969809 3.874808 1.098151 9 H 3.026504 3.931447 3.026505 3.931447 1.096861 10 C 3.663489 4.104675 3.098729 2.934991 4.322244 11 H 4.379150 4.931755 3.525607 3.126488 4.785107 12 C 3.518784 3.617848 3.227494 2.975201 4.847634 13 H 4.155612 4.165300 3.739059 3.203016 5.646755 14 C 3.227474 2.975179 3.518771 3.617838 4.847620 15 H 3.739024 3.202975 4.155585 4.165278 5.646728 16 C 3.098702 2.934964 3.663469 4.104660 4.322220 17 H 3.525559 3.126439 4.379115 4.931728 4.785063 18 C 3.281067 3.567217 3.583204 4.146885 3.629681 19 H 2.856801 3.257876 3.350265 4.149432 2.810707 20 H 4.341562 4.559583 4.680688 5.233234 4.481736 21 C 3.583197 4.146878 3.281061 3.567210 3.629676 22 H 3.350225 4.149395 2.856758 3.257833 2.810683 23 H 4.680677 5.233230 4.341548 4.559573 4.481708 6 7 8 9 10 6 O 0.000000 7 O 2.332032 0.000000 8 H 2.083574 2.083574 0.000000 9 H 2.084045 2.084045 1.863094 0.000000 10 C 3.511828 4.354019 5.344896 4.251479 0.000000 11 H 3.746854 5.073703 5.725017 4.717865 1.089122 12 C 4.099925 4.496457 5.843349 4.971958 1.341724 13 H 4.733096 5.301562 6.571828 5.884945 2.129690 14 C 4.496447 4.099906 5.843333 4.971947 2.439776 15 H 5.301540 4.733063 6.571798 5.884924 3.388836 16 C 4.354001 3.511798 5.344870 4.251460 2.840687 17 H 5.073669 3.746800 5.724968 4.717829 3.929697 18 C 3.772241 3.260719 4.706241 3.230629 2.574895 19 H 3.336071 2.411700 3.825419 2.376997 3.313806 20 H 4.753005 4.157364 5.524025 3.887143 3.317532 21 C 3.260714 3.772233 4.706235 3.230624 1.499302 22 H 2.411666 3.336041 3.825396 2.376988 2.123514 23 H 4.157341 4.752985 5.523996 3.887111 2.130981 11 12 13 14 15 11 H 0.000000 12 C 2.128414 0.000000 13 H 2.495786 1.087320 0.000000 14 C 3.444699 1.461718 2.181235 0.000000 15 H 4.301748 2.181235 2.446109 1.087320 0.000000 16 C 3.929697 2.439776 3.388836 1.341724 2.129690 17 H 5.018619 3.444699 4.301748 2.128414 2.495786 18 C 3.541214 2.918781 4.004104 2.502872 3.501338 19 H 4.204325 3.691168 4.751712 3.208497 4.123799 20 H 4.205921 3.703200 4.763176 3.222898 4.137746 21 C 2.190488 2.502872 3.501338 2.918781 4.004104 22 H 2.498475 3.208481 4.123786 3.691142 4.751681 23 H 2.503630 3.222913 4.137759 3.703226 4.763208 16 17 18 19 20 16 C 0.000000 17 H 1.089122 0.000000 18 C 1.499302 2.190488 0.000000 19 H 2.123516 2.498463 1.113560 0.000000 20 H 2.130979 2.503642 1.109799 1.772596 0.000000 21 C 2.574895 3.541214 1.542646 2.180508 2.177729 22 H 3.313784 4.204299 2.180509 2.278294 2.885697 23 H 3.317554 4.205947 2.177729 2.885673 2.275862 21 22 23 21 C 0.000000 22 H 1.113560 0.000000 23 H 1.109799 1.772595 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7798428 0.8730830 0.8354234 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.7902358365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000452 0.000000 0.000169 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.566901107218E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.13D-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=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.29D-08 Max=7.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 0.001086483 -0.000000718 -0.000366963 2 1 0.000097703 -0.000000131 -0.000036548 3 6 0.001086470 0.000000704 -0.000366953 4 1 0.000097703 0.000000130 -0.000036548 5 6 0.000708605 0.000000000 -0.000027695 6 8 0.001332473 -0.000000336 -0.000403433 7 8 0.001332529 0.000000323 -0.000403481 8 1 0.000058700 0.000000002 0.000040806 9 1 0.000019130 -0.000000002 -0.000021862 10 6 -0.001013567 0.000004061 0.000325193 11 1 -0.000105208 -0.000003761 0.000038384 12 6 -0.000828703 0.000001111 0.000226855 13 1 -0.000068529 -0.000000297 0.000018297 14 6 -0.000828726 -0.000001103 0.000226874 15 1 -0.000068535 0.000000297 0.000018300 16 6 -0.001013591 -0.000004053 0.000325213 17 1 -0.000105213 0.000003762 0.000038387 18 6 -0.000784041 -0.000002682 0.000188435 19 1 -0.000068082 0.000004533 -0.000008596 20 1 -0.000041721 -0.000000775 0.000022742 21 6 -0.000784067 0.000002690 0.000188440 22 1 -0.000068085 -0.000004530 -0.000008589 23 1 -0.000041729 0.000000774 0.000022741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332529 RMS 0.000419279 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 = 0.000000086 at pt 45 Maximum DWI gradient std dev = 0.002899338 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27000 NET REACTION COORDINATE UP TO THIS POINT = 6.45488 # 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 1.054827 -0.672222 -1.183971 2 1 0 0.566113 -1.449324 -1.730213 3 6 0 1.054825 0.672185 -1.183996 4 1 0 0.566107 1.449265 -1.730266 5 6 0 2.504668 0.000015 0.456950 6 8 0 1.901693 1.166045 -0.175710 7 8 0 1.901697 -1.166042 -0.175666 8 1 0 3.579548 0.000012 0.232241 9 1 0 2.232644 0.000034 1.519573 10 6 0 -1.594637 1.420370 0.290754 11 1 0 -1.589858 2.509316 0.309009 12 6 0 -2.161409 0.730844 -0.710951 13 1 0 -2.647941 1.222993 -1.549622 14 6 0 -2.161387 -0.730885 -0.710932 15 1 0 -2.647898 -1.223071 -1.549594 16 6 0 -1.594604 -1.420368 0.290797 17 1 0 -1.589794 -2.509314 0.309081 18 6 0 -0.916155 -0.771300 1.459656 19 1 0 0.134716 -1.138529 1.489960 20 1 0 -1.390619 -1.138075 2.393425 21 6 0 -0.916154 0.771353 1.459622 22 1 0 0.134719 1.138583 1.489875 23 1 0 -1.390586 1.138169 2.393391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068227 0.000000 3 C 1.344406 2.244547 0.000000 4 H 2.244547 2.898589 1.068227 0.000000 5 C 2.290537 3.262247 2.290537 3.262247 0.000000 6 O 2.261194 3.322711 1.406316 2.068973 1.457211 7 O 1.406316 2.068972 2.261194 3.322711 1.457211 8 H 2.971829 3.877188 2.971829 3.877189 1.098117 9 H 3.024621 3.929258 3.024621 3.929258 1.096889 10 C 3.684211 4.121685 3.123190 2.958745 4.341581 11 H 4.398356 4.947471 3.549431 3.151276 4.804542 12 C 3.540694 3.637499 3.251364 2.999079 4.865220 13 H 4.175647 4.183782 3.761323 3.227064 5.663160 14 C 3.251345 2.999058 3.540680 3.637489 4.865206 15 H 3.761288 3.227023 4.175621 4.183760 5.663134 16 C 3.123163 2.958719 3.684191 4.121670 4.341558 17 H 3.549385 3.151227 4.398320 4.947443 4.804499 18 C 3.298992 3.582192 3.599626 4.159761 3.647242 19 H 2.866000 3.263772 3.357875 4.153629 2.824901 20 H 4.358324 4.574939 4.696294 5.246707 4.496493 21 C 3.599618 4.159755 3.298985 3.582185 3.647236 22 H 3.357836 4.153592 2.865957 3.263730 2.824877 23 H 4.696283 5.246703 4.358311 4.574929 4.496466 6 7 8 9 10 6 O 0.000000 7 O 2.332087 0.000000 8 H 2.083568 2.083568 0.000000 9 H 2.084010 2.084010 1.863163 0.000000 10 C 3.536466 4.373948 5.365913 4.263265 0.000000 11 H 3.772302 5.092555 5.746761 4.730062 1.089109 12 C 4.121247 4.515919 5.863643 4.981668 1.341674 13 H 4.752899 5.319252 6.591838 5.893700 2.129646 14 C 4.515909 4.121228 5.863627 4.981657 2.439771 15 H 5.319230 4.752866 6.591809 5.893679 3.388808 16 C 4.373929 3.536437 5.365888 4.263245 2.840738 17 H 5.092521 3.772249 5.746713 4.730026 3.929729 18 C 3.790514 3.281827 4.723644 3.242450 2.574895 19 H 3.347795 2.428433 3.839922 2.387154 3.313113 20 H 4.769565 4.176165 5.537917 3.897043 3.317904 21 C 3.281821 3.790507 4.723639 3.242445 1.499271 22 H 2.428400 3.347765 3.839900 2.387146 2.123197 23 H 4.176142 4.769546 5.537888 3.897012 2.131280 11 12 13 14 15 11 H 0.000000 12 C 2.128368 0.000000 13 H 2.495731 1.087333 0.000000 14 C 3.444681 1.461729 2.181232 0.000000 15 H 4.301693 2.181232 2.446063 1.087333 0.000000 16 C 3.929729 2.439770 3.388808 1.341674 2.129646 17 H 5.018630 3.444681 4.301693 2.128368 2.495732 18 C 3.541229 2.918669 4.004003 2.502736 3.501230 19 H 4.204233 3.689275 4.749634 3.206585 4.121768 20 H 4.205704 3.704609 4.764779 3.224425 4.139489 21 C 2.190503 2.502736 3.501230 2.918669 4.004003 22 H 2.499504 3.206570 4.121755 3.689250 4.749603 23 H 2.502878 3.224441 4.139503 3.704634 4.764810 16 17 18 19 20 16 C 0.000000 17 H 1.089109 0.000000 18 C 1.499271 2.190503 0.000000 19 H 2.123199 2.499492 1.113600 0.000000 20 H 2.131278 2.502890 1.109759 1.772822 0.000000 21 C 2.574896 3.541230 1.542653 2.180114 2.177848 22 H 3.313092 4.204208 2.180115 2.277112 2.885520 23 H 3.317927 4.205729 2.177847 2.885496 2.276244 21 22 23 21 C 0.000000 22 H 1.113600 0.000000 23 H 1.109759 1.772821 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7786453 0.8644746 0.8277920 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.2281323383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000463 0.000000 0.000162 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569417017185E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.14D-08 Max=7.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.53D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000911915 -0.000000734 -0.000259026 2 1 0.000080171 -0.000000191 -0.000025035 3 6 0.000911903 0.000000725 -0.000259015 4 1 0.000080169 0.000000190 -0.000025033 5 6 0.000662751 0.000000001 -0.000034501 6 8 0.001193930 -0.000000091 -0.000335047 7 8 0.001193978 0.000000078 -0.000335088 8 1 0.000053755 0.000000002 0.000031496 9 1 0.000023702 -0.000000002 -0.000019533 10 6 -0.000851538 0.000003543 0.000241196 11 1 -0.000083302 -0.000001722 0.000026739 12 6 -0.000793076 -0.000000411 0.000208127 13 1 -0.000069194 -0.000000223 0.000018891 14 6 -0.000793091 0.000000416 0.000208139 15 1 -0.000069197 0.000000223 0.000018893 16 6 -0.000851554 -0.000003536 0.000241210 17 1 -0.000083305 0.000001722 0.000026742 18 6 -0.000663683 -0.000001878 0.000126568 19 1 -0.000057729 0.000003089 -0.000007199 20 1 -0.000037587 -0.000000449 0.000016053 21 6 -0.000663695 0.000001886 0.000126567 22 1 -0.000057731 -0.000003088 -0.000007197 23 1 -0.000037591 0.000000450 0.000016052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193978 RMS 0.000364995 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 = 0.000000076 at pt 45 Maximum DWI gradient std dev = 0.002782647 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27001 NET REACTION COORDINATE UP TO THIS POINT = 6.72489 # 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 1.067149 -0.672222 -1.187121 2 1 0 0.578562 -1.449293 -1.733535 3 6 0 1.067146 0.672185 -1.187146 4 1 0 0.578556 1.449234 -1.733588 5 6 0 2.514125 0.000015 0.456384 6 8 0 1.914120 1.166073 -0.179072 7 8 0 1.914124 -1.166070 -0.179029 8 1 0 3.590011 0.000012 0.236732 9 1 0 2.236970 0.000034 1.517710 10 6 0 -1.606218 1.420393 0.293758 11 1 0 -1.603038 2.509321 0.312896 12 6 0 -2.172760 0.730848 -0.708008 13 1 0 -2.660043 1.222974 -1.546275 14 6 0 -2.172739 -0.730889 -0.707989 15 1 0 -2.660000 -1.223052 -1.546247 16 6 0 -1.606185 -1.420391 0.293801 17 1 0 -1.602974 -2.509318 0.312968 18 6 0 -0.925120 -0.771304 1.461094 19 1 0 0.126038 -1.138017 1.488334 20 1 0 -1.396942 -1.138210 2.396124 21 6 0 -0.925119 0.771356 1.461060 22 1 0 0.126041 1.138070 1.488250 23 1 0 -1.396910 1.138304 2.396089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068234 0.000000 3 C 1.344407 2.244532 0.000000 4 H 2.244532 2.898526 1.068234 0.000000 5 C 2.290579 3.262307 2.290579 3.262307 0.000000 6 O 2.261162 3.322681 1.406237 2.068921 1.457224 7 O 1.406237 2.068921 2.261162 3.322681 1.457224 8 H 2.973902 3.879596 2.973902 3.879597 1.098080 9 H 3.022667 3.927017 3.022668 3.927017 1.096917 10 C 3.703907 4.137423 3.146389 2.980637 4.361324 11 H 4.416125 4.961640 3.571425 3.173521 4.823716 12 C 3.563028 3.657115 3.275669 3.022852 4.884344 13 H 4.196751 4.202932 3.784743 3.251892 5.681398 14 C 3.275650 3.022831 3.563014 3.657105 4.884330 15 H 3.784709 3.251852 4.196724 4.202910 5.681372 16 C 3.146363 2.980611 3.703887 4.137408 4.361300 17 H 3.571379 3.173473 4.416090 4.961613 4.823673 18 C 3.315418 3.595328 3.614687 4.171070 3.665076 19 H 2.874146 3.268350 3.364626 4.156853 2.839541 20 H 4.373618 4.588406 4.710529 5.258515 4.511607 21 C 3.614680 4.171064 3.315411 3.595321 3.665070 22 H 3.364588 4.156816 2.874103 3.268308 2.839518 23 H 4.710518 5.258511 4.373604 4.588396 4.511580 6 7 8 9 10 6 O 0.000000 7 O 2.332143 0.000000 8 H 2.083555 2.083555 0.000000 9 H 2.083974 2.083974 1.863230 0.000000 10 C 3.561042 4.393873 5.387163 4.276163 0.000000 11 H 3.796939 5.110862 5.768032 4.742759 1.089100 12 C 4.143885 4.536599 5.885252 4.993359 1.341633 13 H 4.774458 5.338529 6.613465 5.904601 2.129611 14 C 4.536588 4.143866 5.885236 4.993347 2.439766 15 H 5.338507 4.774425 6.613436 5.904581 3.388787 16 C 4.393854 3.561014 5.387138 4.276143 2.840785 17 H 5.110827 3.796888 5.767985 4.742723 3.929760 18 C 3.808524 3.302597 4.741350 3.255300 2.574899 19 H 3.359510 2.445023 3.854962 2.398344 3.312580 20 H 4.785863 4.194681 5.552318 3.908008 3.318161 21 C 3.302591 3.808518 4.741345 3.255296 1.499246 22 H 2.444989 3.359482 3.854940 2.398336 2.123026 23 H 4.194656 4.785845 5.552289 3.907978 2.131474 11 12 13 14 15 11 H 0.000000 12 C 2.128331 0.000000 13 H 2.495689 1.087347 0.000000 14 C 3.444666 1.461737 2.181231 0.000000 15 H 4.301649 2.181231 2.446026 1.087347 0.000000 16 C 3.929760 2.439766 3.388786 1.341633 2.129611 17 H 5.018639 3.444666 4.301649 2.128331 2.495689 18 C 3.541247 2.918573 4.003919 2.502620 3.501141 19 H 4.204097 3.687960 4.748197 3.205303 4.120427 20 H 4.205567 3.705524 4.765828 3.225413 4.140628 21 C 2.190520 2.502620 3.501140 2.918573 4.003919 22 H 2.500300 3.205287 4.120414 3.687935 4.748167 23 H 2.502372 3.225428 4.140641 3.705549 4.765859 16 17 18 19 20 16 C 0.000000 17 H 1.089100 0.000000 18 C 1.499247 2.190520 0.000000 19 H 2.123027 2.500288 1.113622 0.000000 20 H 2.131472 2.502384 1.109738 1.773006 0.000000 21 C 2.574899 3.541247 1.542660 2.179766 2.177936 22 H 3.312558 4.204072 2.179767 2.276087 2.885336 23 H 3.318183 4.205592 2.177935 2.885312 2.276515 21 22 23 21 C 0.000000 22 H 1.113622 0.000000 23 H 1.109737 1.773006 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781053 0.8559481 0.8200801 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.6749634098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000464 0.000000 0.000146 Rot= 1.000000 0.000000 0.000023 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) = -0.571600371885E-01 A.U. after 9 cycles NFock= 8 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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.98D-08 Max=7.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.56D-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 0.000763445 -0.000000795 -0.000170825 2 1 0.000065424 -0.000000201 -0.000015638 3 6 0.000763440 0.000000788 -0.000170821 4 1 0.000065423 0.000000200 -0.000015637 5 6 0.000622515 -0.000000001 -0.000042666 6 8 0.001060488 -0.000000021 -0.000269643 7 8 0.001060519 0.000000011 -0.000269670 8 1 0.000050250 0.000000002 0.000021911 9 1 0.000028585 -0.000000001 -0.000016357 10 6 -0.000723892 0.000002720 0.000176520 11 1 -0.000067565 -0.000000736 0.000018578 12 6 -0.000748194 -0.000000757 0.000187763 13 1 -0.000068066 -0.000000224 0.000018966 14 6 -0.000748198 0.000000761 0.000187768 15 1 -0.000068065 0.000000224 0.000018966 16 6 -0.000723899 -0.000002715 0.000176528 17 1 -0.000067563 0.000000736 0.000018577 18 6 -0.000552615 -0.000001529 0.000070855 19 1 -0.000048434 0.000002160 -0.000008554 20 1 -0.000031276 -0.000000171 0.000010544 21 6 -0.000552614 0.000001534 0.000070848 22 1 -0.000048434 -0.000002160 -0.000008557 23 1 -0.000031274 0.000000173 0.000010544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060519 RMS 0.000317815 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002614413 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27001 NET REACTION COORDINATE UP TO THIS POINT = 6.99490 # 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 1.078990 -0.672223 -1.189388 2 1 0 0.590206 -1.449268 -1.735682 3 6 0 1.078987 0.672186 -1.189413 4 1 0 0.590200 1.449209 -1.735735 5 6 0 2.524347 0.000015 0.455595 6 8 0 1.926771 1.166098 -0.182132 7 8 0 1.926775 -1.166094 -0.182089 8 1 0 3.601029 0.000013 0.240070 9 1 0 2.242983 0.000034 1.515838 10 6 0 -1.617598 1.420414 0.296246 11 1 0 -1.615483 2.509327 0.315973 12 6 0 -2.185005 0.730850 -0.704971 13 1 0 -2.673618 1.222958 -1.542492 14 6 0 -2.184984 -0.730892 -0.704951 15 1 0 -2.673575 -1.223037 -1.542464 16 6 0 -1.617565 -1.420412 0.296289 17 1 0 -1.615419 -2.509324 0.316045 18 6 0 -0.933631 -0.771307 1.461869 19 1 0 0.117769 -1.137570 1.486078 20 1 0 -1.402798 -1.138304 2.398187 21 6 0 -0.933630 0.771360 1.461834 22 1 0 0.117772 1.137623 1.485993 23 1 0 -1.402765 1.138398 2.398152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068244 0.000000 3 C 1.344409 2.244523 0.000000 4 H 2.244523 2.898476 1.068244 0.000000 5 C 2.290617 3.262363 2.290618 3.262363 0.000000 6 O 2.261132 3.322658 1.406165 2.068878 1.457238 7 O 1.406165 2.068878 2.261133 3.322658 1.457238 8 H 2.975892 3.881889 2.975892 3.881889 1.098042 9 H 3.020771 3.924860 3.020771 3.924860 1.096942 10 C 3.722609 4.151892 3.168374 3.000691 4.381624 11 H 4.432669 4.974417 3.591857 3.193492 4.842967 12 C 3.585657 3.676558 3.300268 3.046355 4.905000 13 H 4.218822 4.222637 3.809207 3.277353 5.701472 14 C 3.300249 3.046334 3.585643 3.676547 4.904986 15 H 3.809173 3.277313 4.218795 4.222615 5.701446 16 C 3.168348 3.000665 3.722589 4.151876 4.381601 17 H 3.591811 3.193444 4.432633 4.974389 4.842924 18 C 3.330109 3.606389 3.628167 4.180601 3.683088 19 H 2.880731 3.271099 3.370075 4.158689 2.854402 20 H 4.387163 4.599744 4.723135 5.268451 4.526798 21 C 3.628161 4.180595 3.330101 3.606382 3.683082 22 H 3.370036 4.158652 2.880687 3.271056 2.854378 23 H 4.723124 5.268447 4.387148 4.599732 4.526771 6 7 8 9 10 6 O 0.000000 7 O 2.332192 0.000000 8 H 2.083542 2.083542 0.000000 9 H 2.083938 2.083938 1.863296 0.000000 10 C 3.585536 4.413775 5.408767 4.290567 0.000000 11 H 3.820986 5.128779 5.789163 4.756468 1.089093 12 C 4.167674 4.558349 5.908080 5.007311 1.341598 13 H 4.797645 5.359281 6.636590 5.917930 2.129584 14 C 4.558337 4.167655 5.908065 5.007300 2.439762 15 H 5.359258 4.797613 6.636560 5.917910 3.388772 16 C 4.413756 3.585509 5.408742 4.290548 2.840827 17 H 5.128744 3.820935 5.789117 4.756432 3.929789 18 C 3.825987 3.322707 4.759293 3.269367 2.574903 19 H 3.370801 2.460914 3.870366 2.410718 3.312171 20 H 4.801494 4.212441 5.567003 3.919958 3.318333 21 C 3.322700 3.825981 4.759287 3.269362 1.499226 22 H 2.460880 3.370772 3.870344 2.410710 2.122964 23 H 4.212416 4.801476 5.566974 3.919927 2.131595 11 12 13 14 15 11 H 0.000000 12 C 2.128300 0.000000 13 H 2.495653 1.087362 0.000000 14 C 3.444653 1.461742 2.181231 0.000000 15 H 4.301614 2.181231 2.445995 1.087362 0.000000 16 C 3.929789 2.439762 3.388772 1.341598 2.129584 17 H 5.018651 3.444653 4.301614 2.128300 2.495654 18 C 3.541265 2.918494 4.003853 2.502524 3.501069 19 H 4.203946 3.687066 4.747228 3.204476 4.119584 20 H 4.205480 3.706100 4.766498 3.226030 4.141351 21 C 2.190537 2.502524 3.501068 2.918494 4.003853 22 H 2.500938 3.204461 4.119571 3.687041 4.747197 23 H 2.502032 3.226045 4.141364 3.706125 4.766528 16 17 18 19 20 16 C 0.000000 17 H 1.089093 0.000000 18 C 1.499226 2.190537 0.000000 19 H 2.122966 2.500926 1.113633 0.000000 20 H 2.131593 2.502044 1.109728 1.773152 0.000000 21 C 2.574904 3.541265 1.542667 2.179459 2.178001 22 H 3.312150 4.203921 2.179460 2.275193 2.885147 23 H 3.318355 4.205505 2.178001 2.885123 2.276702 21 22 23 21 C 0.000000 22 H 1.113633 0.000000 23 H 1.109728 1.773152 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7782646 0.8475456 0.8123261 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.1341938085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000455 0.000000 0.000121 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573499513538E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.79D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.13D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.82D-08 Max=7.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.48D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637303 -0.000000879 -0.000099009 2 1 0.000053066 -0.000000159 -0.000007977 3 6 0.000637291 0.000000874 -0.000098998 4 1 0.000053065 0.000000159 -0.000007976 5 6 0.000585758 -0.000000001 -0.000050609 6 8 0.000935873 0.000000024 -0.000210251 7 8 0.000935902 -0.000000034 -0.000210276 8 1 0.000047685 0.000000001 0.000012897 9 1 0.000033038 -0.000000002 -0.000012799 10 6 -0.000621575 0.000001521 0.000126311 11 1 -0.000056042 -0.000000351 0.000012814 12 6 -0.000698854 -0.000000355 0.000167758 13 1 -0.000065728 -0.000000294 0.000018823 14 6 -0.000698855 0.000000358 0.000167759 15 1 -0.000065732 0.000000293 0.000018826 16 6 -0.000621572 -0.000001516 0.000126313 17 1 -0.000056047 0.000000350 0.000012817 18 6 -0.000452882 -0.000001492 0.000022157 19 1 -0.000040297 0.000001599 -0.000011308 20 1 -0.000024114 0.000000073 0.000005944 21 6 -0.000452873 0.000001500 0.000022147 22 1 -0.000040298 -0.000001600 -0.000011308 23 1 -0.000024114 -0.000000072 0.000005942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935902 RMS 0.000277066 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002342917 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27000 NET REACTION COORDINATE UP TO THIS POINT = 7.26491 # 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 1.090291 -0.672224 -1.190730 2 1 0 0.600975 -1.449247 -1.736601 3 6 0 1.090288 0.672187 -1.190755 4 1 0 0.600969 1.449188 -1.736654 5 6 0 2.535363 0.000015 0.454552 6 8 0 1.939545 1.166117 -0.184813 7 8 0 1.939549 -1.166114 -0.184771 8 1 0 3.612603 0.000013 0.242015 9 1 0 2.250916 0.000033 1.513994 10 6 0 -1.628834 1.420433 0.298246 11 1 0 -1.627431 2.509334 0.318369 12 6 0 -2.198069 0.730852 -0.701883 13 1 0 -2.688597 1.222946 -1.538313 14 6 0 -2.198048 -0.730894 -0.701863 15 1 0 -2.688554 -1.223024 -1.538285 16 6 0 -1.628802 -1.420431 0.298289 17 1 0 -1.627367 -2.509332 0.318442 18 6 0 -0.941557 -0.771310 1.461889 19 1 0 0.110057 -1.137176 1.482858 20 1 0 -1.407838 -1.138367 2.399623 21 6 0 -0.941555 0.771363 1.461855 22 1 0 0.110060 1.137229 1.482773 23 1 0 -1.407805 1.138462 2.399588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068255 0.000000 3 C 1.344411 2.244518 0.000000 4 H 2.244518 2.898436 1.068255 0.000000 5 C 2.290653 3.262417 2.290654 3.262418 0.000000 6 O 2.261106 3.322641 1.406102 2.068846 1.457252 7 O 1.406102 2.068846 2.261106 3.322641 1.457252 8 H 2.977705 3.883965 2.977705 3.883965 1.098006 9 H 3.019026 3.922893 3.019026 3.922893 1.096964 10 C 3.740308 4.165059 3.189141 3.018885 4.402563 11 H 4.448112 4.985886 3.610894 3.211353 4.862518 12 C 3.608449 3.695690 3.325016 3.069425 4.927154 13 H 4.241754 4.242784 3.834593 3.303296 5.723359 14 C 3.324997 3.069405 3.608435 3.695679 4.927140 15 H 3.834559 3.303257 4.241727 4.242762 5.723332 16 C 3.189115 3.018859 3.740288 4.165043 4.402540 17 H 3.610848 3.211306 4.448076 4.985858 4.862476 18 C 3.342845 3.615154 3.639863 4.188159 3.701168 19 H 2.885327 3.271591 3.373849 4.158790 2.869273 20 H 4.398702 4.608723 4.733873 5.276318 4.541812 21 C 3.639856 4.188153 3.342837 3.615146 3.701162 22 H 3.373810 4.158753 2.885284 3.271546 2.869249 23 H 4.733862 5.276314 4.398686 4.608711 4.541784 6 7 8 9 10 6 O 0.000000 7 O 2.332231 0.000000 8 H 2.083532 2.083532 0.000000 9 H 2.083903 2.083903 1.863364 0.000000 10 C 3.609897 4.433610 5.430785 4.306744 0.000000 11 H 3.844572 5.146398 5.810377 4.771549 1.089088 12 C 4.192454 4.581023 5.932031 5.023711 1.341569 13 H 4.822332 5.381396 6.661100 5.933875 2.129565 14 C 4.581012 4.192436 5.932015 5.023700 2.439760 15 H 5.381373 4.822300 6.661071 5.933855 3.388763 16 C 4.433590 3.609869 5.430761 4.306724 2.840864 17 H 5.146363 3.844522 5.810331 4.771513 3.929817 18 C 3.842656 3.341876 4.777385 3.284747 2.574909 19 H 3.381318 2.475655 3.885965 2.424353 3.311860 20 H 4.816112 4.229050 5.581757 3.932782 3.318446 21 C 3.341868 3.842650 4.777379 3.284743 1.499210 22 H 2.475620 3.381290 3.885943 2.424346 2.122985 23 H 4.229024 4.816094 5.581728 3.932751 2.131666 11 12 13 14 15 11 H 0.000000 12 C 2.128271 0.000000 13 H 2.495624 1.087377 0.000000 14 C 3.444641 1.461746 2.181232 0.000000 15 H 4.301586 2.181232 2.445969 1.087377 0.000000 16 C 3.929817 2.439760 3.388763 1.341569 2.129565 17 H 5.018665 3.444641 4.301586 2.128271 2.495624 18 C 3.541283 2.918429 4.003801 2.502445 3.501013 19 H 4.203800 3.686472 4.746590 3.203970 4.119090 20 H 4.205420 3.706452 4.766915 3.226404 4.141802 21 C 2.190554 2.502445 3.501012 2.918429 4.003801 22 H 2.501476 3.203954 4.119076 3.686446 4.746559 23 H 2.501799 3.226420 4.141815 3.706477 4.766946 16 17 18 19 20 16 C 0.000000 17 H 1.089088 0.000000 18 C 1.499210 2.190554 0.000000 19 H 2.122986 2.501464 1.113638 0.000000 20 H 2.131664 2.501810 1.109727 1.773264 0.000000 21 C 2.574909 3.541284 1.542674 2.179186 2.178049 22 H 3.311838 4.203775 2.179187 2.274406 2.884955 23 H 3.318468 4.205446 2.178049 2.884931 2.276829 21 22 23 21 C 0.000000 22 H 1.113638 0.000000 23 H 1.109727 1.773264 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7791614 0.8393106 0.8045712 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.6093511671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000437 0.000000 0.000089 Rot= 1.000000 0.000000 -0.000002 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) = -0.575157122334E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.77D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.08D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.67D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-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 0.000530361 -0.000000961 -0.000040868 2 1 0.000042754 -0.000000059 -0.000001731 3 6 0.000530352 0.000000957 -0.000040860 4 1 0.000042751 0.000000059 -0.000001729 5 6 0.000550721 -0.000000002 -0.000057151 6 8 0.000822553 0.000000035 -0.000158627 7 8 0.000822586 -0.000000041 -0.000158654 8 1 0.000045453 0.000000001 0.000005078 9 1 0.000036584 -0.000000001 -0.000009412 10 6 -0.000537847 -0.000000047 0.000086948 11 1 -0.000047337 -0.000000278 0.000008679 12 6 -0.000648459 0.000000516 0.000149404 13 1 -0.000062642 -0.000000433 0.000018693 14 6 -0.000648453 -0.000000515 0.000149401 15 1 -0.000062638 0.000000433 0.000018691 16 6 -0.000537848 0.000000049 0.000086950 17 1 -0.000047334 0.000000279 0.000008677 18 6 -0.000365408 -0.000001705 -0.000019228 19 1 -0.000033401 0.000001305 -0.000014501 20 1 -0.000016982 0.000000296 0.000001996 21 6 -0.000365393 0.000001712 -0.000019243 22 1 -0.000033399 -0.000001307 -0.000014507 23 1 -0.000016976 -0.000000293 0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822586 RMS 0.000242174 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 = 0.000000047 at pt 35 Maximum DWI gradient std dev = 0.002185607 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 7.53490 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100986 -0.672225 -1.191116 2 1 0 0.610790 -1.449230 -1.736249 3 6 0 1.100983 0.672188 -1.191140 4 1 0 0.610783 1.449171 -1.736302 5 6 0 2.547159 0.000014 0.453247 6 8 0 1.952347 1.166132 -0.187063 7 8 0 1.952352 -1.166129 -0.187021 8 1 0 3.624707 0.000013 0.242440 9 1 0 2.260865 0.000033 1.512211 10 6 0 -1.639944 1.420450 0.299772 11 1 0 -1.639021 2.509341 0.320171 12 6 0 -2.211875 0.730854 -0.698774 13 1 0 -2.704902 1.222935 -1.533762 14 6 0 -2.211854 -0.730895 -0.698755 15 1 0 -2.704858 -1.223013 -1.533734 16 6 0 -1.639911 -1.420448 0.299815 17 1 0 -1.638957 -2.509339 0.320243 18 6 0 -0.948783 -0.771314 1.461089 19 1 0 0.103024 -1.136827 1.478441 20 1 0 -1.411800 -1.138408 2.400429 21 6 0 -0.948781 0.771366 1.461054 22 1 0 0.103028 1.136879 1.478353 23 1 0 -1.411765 1.138504 2.400393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068269 0.000000 3 C 1.344413 2.244515 0.000000 4 H 2.244515 2.898401 1.068269 0.000000 5 C 2.290688 3.262473 2.290688 3.262473 0.000000 6 O 2.261082 3.322630 1.406048 2.068827 1.457267 7 O 1.406048 2.068827 2.261082 3.322630 1.457267 8 H 2.979288 3.885771 2.979288 3.885771 1.097975 9 H 3.017487 3.921174 3.017487 3.921174 1.096982 10 C 3.756958 4.176870 3.208644 3.035159 4.424140 11 H 4.462509 4.996078 3.628611 3.227175 4.882472 12 C 3.631264 3.714372 3.349761 3.091900 4.950726 13 H 4.265421 4.263247 3.860760 3.329560 5.746989 14 C 3.349742 3.091879 3.631250 3.714360 4.950711 15 H 3.860726 3.329521 4.265394 4.263224 5.746962 16 C 3.208618 3.035134 3.756937 4.176854 4.424117 17 H 3.628564 3.227127 4.462473 4.996049 4.882428 18 C 3.353440 3.621438 3.649597 4.193579 3.719180 19 H 2.887614 3.269503 3.375666 4.156894 2.883960 20 H 4.408017 4.615147 4.742542 5.281945 4.556411 21 C 3.649590 4.193573 3.353432 3.621428 3.719174 22 H 3.375625 4.156856 2.887568 3.269457 2.883935 23 H 4.742530 5.281941 4.408000 4.615133 4.556381 6 7 8 9 10 6 O 0.000000 7 O 2.332260 0.000000 8 H 2.083529 2.083529 0.000000 9 H 2.083868 2.083867 1.863433 0.000000 10 C 3.634039 4.453307 5.453208 4.324801 0.000000 11 H 3.867741 5.163747 5.831775 4.788183 1.089083 12 C 4.218064 4.604479 5.956988 5.042615 1.341545 13 H 4.848380 5.404753 6.686882 5.952502 2.129553 14 C 4.604466 4.218046 5.956973 5.042603 2.439759 15 H 5.404729 4.848348 6.686852 5.952481 3.388758 16 C 4.453287 3.634012 5.453183 4.324780 2.840897 17 H 5.163710 3.867691 5.831729 4.788146 3.929842 18 C 3.858323 3.359871 4.795505 3.301429 2.574915 19 H 3.390799 2.488902 3.901583 2.439235 3.311625 20 H 4.829442 4.244195 5.596367 3.946321 3.318518 21 C 3.359862 3.858318 4.795498 3.301424 1.499196 22 H 2.488865 3.390769 3.901560 2.439226 2.123068 23 H 4.244166 4.829423 5.596336 3.946288 2.131705 11 12 13 14 15 11 H 0.000000 12 C 2.128246 0.000000 13 H 2.495598 1.087392 0.000000 14 C 3.444631 1.461749 2.181235 0.000000 15 H 4.301562 2.181235 2.445947 1.087392 0.000000 16 C 3.929842 2.439759 3.388758 1.341545 2.129553 17 H 5.018680 3.444631 4.301562 2.128246 2.495599 18 C 3.541302 2.918376 4.003762 2.502380 3.500971 19 H 4.203671 3.686090 4.746187 3.203689 4.118838 20 H 4.205374 3.706659 4.767169 3.226622 4.142076 21 C 2.190571 2.502380 3.500970 2.918376 4.003762 22 H 2.501954 3.203673 4.118824 3.686063 4.746155 23 H 2.501632 3.226638 4.142089 3.706685 4.767201 16 17 18 19 20 16 C 0.000000 17 H 1.089083 0.000000 18 C 1.499196 2.190571 0.000000 19 H 2.123069 2.501941 1.113643 0.000000 20 H 2.131703 2.501644 1.109731 1.773347 0.000000 21 C 2.574915 3.541302 1.542680 2.178945 2.178084 22 H 3.311602 4.203645 2.178946 2.273706 2.884763 23 H 3.318541 4.205401 2.178083 2.884738 2.276912 21 22 23 21 C 0.000000 22 H 1.113643 0.000000 23 H 1.109730 1.773346 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7808236 0.8312887 0.7968611 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.1039951856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000413 0.000000 0.000053 Rot= 1.000000 0.000000 -0.000017 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) = -0.576610995594E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.03D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.53D-08 Max=6.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-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 0.000440193 -0.000001019 0.000005646 2 1 0.000034227 0.000000099 0.000003339 3 6 0.000440183 0.000001016 0.000005654 4 1 0.000034225 -0.000000099 0.000003340 5 6 0.000516246 -0.000000002 -0.000061649 6 8 0.000721651 -0.000000104 -0.000115400 7 8 0.000721679 0.000000097 -0.000115424 8 1 0.000043014 0.000000001 -0.000001216 9 1 0.000039024 -0.000000001 -0.000006680 10 6 -0.000467944 -0.000001967 0.000055780 11 1 -0.000040468 -0.000000364 0.000005626 12 6 -0.000599270 0.000001728 0.000133529 13 1 -0.000059107 -0.000000641 0.000018717 14 6 -0.000599258 -0.000001725 0.000133521 15 1 -0.000059106 0.000000641 0.000018716 16 6 -0.000467932 0.000001971 0.000055774 17 1 -0.000040468 0.000000363 0.000005625 18 6 -0.000290276 -0.000002126 -0.000053406 19 1 -0.000027786 0.000001194 -0.000017520 20 1 -0.000010399 0.000000527 -0.000001509 21 6 -0.000290254 0.000002133 -0.000053424 22 1 -0.000027786 -0.000001198 -0.000017528 23 1 -0.000010390 -0.000000524 -0.000001512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721679 RMS 0.000212563 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 = 0.000000039 at pt 41 Maximum DWI gradient std dev = 0.002690147 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26998 NET REACTION COORDINATE UP TO THIS POINT = 7.80488 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111016 -0.672226 -1.190533 2 1 0 0.619588 -1.449214 -1.734612 3 6 0 1.111012 0.672189 -1.190557 4 1 0 0.619581 1.449155 -1.734664 5 6 0 2.559666 0.000014 0.451696 6 8 0 1.965091 1.166142 -0.188856 7 8 0 1.965097 -1.166138 -0.188814 8 1 0 3.637275 0.000013 0.241334 9 1 0 2.272787 0.000033 1.510518 10 6 0 -1.650905 1.420464 0.300835 11 1 0 -1.650306 2.509348 0.321430 12 6 0 -2.226338 0.730855 -0.695663 13 1 0 -2.722440 1.222925 -1.528854 14 6 0 -2.226316 -0.730897 -0.695644 15 1 0 -2.722395 -1.223003 -1.528827 16 6 0 -1.650872 -1.420462 0.300878 17 1 0 -1.650241 -2.509346 0.321501 18 6 0 -0.955225 -0.771316 1.459429 19 1 0 0.096760 -1.136515 1.472690 20 1 0 -1.414513 -1.138433 2.400598 21 6 0 -0.955222 0.771369 1.459394 22 1 0 0.096764 1.136566 1.472600 23 1 0 -1.414475 1.138530 2.400562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068285 0.000000 3 C 1.344415 2.244514 0.000000 4 H 2.244514 2.898369 1.068285 0.000000 5 C 2.290723 3.262531 2.290723 3.262531 0.000000 6 O 2.261061 3.322624 1.406004 2.068821 1.457284 7 O 1.406003 2.068821 2.261061 3.322624 1.457284 8 H 2.980627 3.887295 2.980627 3.887295 1.097950 9 H 3.016177 3.919726 3.016177 3.919727 1.096997 10 C 3.772497 4.187271 3.226818 3.049457 4.446272 11 H 4.475862 5.004992 3.645015 3.240975 4.902814 12 C 3.653965 3.732480 3.374354 3.113636 4.975579 13 H 4.289690 4.283902 3.887559 3.355986 5.772238 14 C 3.374335 3.113616 3.653950 3.732468 4.975564 15 H 3.887523 3.355946 4.289661 4.283877 5.772210 16 C 3.226792 3.049432 3.772475 4.187253 4.446248 17 H 3.644968 3.240927 4.475824 5.004961 4.902770 18 C 3.361766 3.625118 3.657249 4.196754 3.736968 19 H 2.887393 3.264647 3.375352 4.152849 2.898281 20 H 4.414959 4.618887 4.749002 5.285219 4.570380 21 C 3.657242 4.196748 3.361756 3.625108 3.736961 22 H 3.375309 4.152808 2.887344 3.264597 2.898254 23 H 4.748990 5.285215 4.414940 4.618871 4.570349 6 7 8 9 10 6 O 0.000000 7 O 2.332280 0.000000 8 H 2.083535 2.083535 0.000000 9 H 2.083833 2.083833 1.863506 0.000000 10 C 3.657855 4.472777 5.475953 4.344688 0.000000 11 H 3.890462 5.180800 5.853349 4.806376 1.089079 12 C 4.244338 4.628564 5.982813 5.063937 1.341526 13 H 4.875630 5.429211 6.713796 5.973737 2.129547 14 C 4.628551 4.244320 5.982797 5.063925 2.439759 15 H 5.429187 4.875598 6.713765 5.973716 3.388757 16 C 4.472756 3.657829 5.475928 4.344667 2.840926 17 H 5.180762 3.890411 5.853301 4.806338 3.929864 18 C 3.872833 3.376518 4.813498 3.319284 2.574920 19 H 3.399062 2.500432 3.917038 2.455253 3.311452 20 H 4.841287 4.257651 5.610619 3.960370 3.318559 21 C 3.376507 3.872827 4.813490 3.319280 1.499185 22 H 2.500392 3.399032 3.917012 2.455244 2.123200 23 H 4.257619 4.841268 5.610585 3.960335 2.131722 11 12 13 14 15 11 H 0.000000 12 C 2.128222 0.000000 13 H 2.495577 1.087408 0.000000 14 C 3.444621 1.461752 2.181238 0.000000 15 H 4.301543 2.181238 2.445929 1.087408 0.000000 16 C 3.929864 2.439758 3.388757 1.341526 2.129547 17 H 5.018694 3.444621 4.301543 2.128222 2.495577 18 C 3.541319 2.918334 4.003734 2.502329 3.500941 19 H 4.203565 3.685866 4.745957 3.203573 4.118764 20 H 4.205335 3.706768 4.767313 3.226736 4.142231 21 C 2.190587 2.502328 3.500941 2.918334 4.003734 22 H 2.502394 3.203556 4.118749 3.685838 4.745924 23 H 2.501509 3.226752 4.142246 3.706795 4.767346 16 17 18 19 20 16 C 0.000000 17 H 1.089079 0.000000 18 C 1.499185 2.190587 0.000000 19 H 2.123202 2.502381 1.113650 0.000000 20 H 2.131720 2.501522 1.109738 1.773404 0.000000 21 C 2.574920 3.541319 1.542686 2.178730 2.178108 22 H 3.311428 4.203538 2.178731 2.273081 2.884572 23 H 3.318583 4.205362 2.178108 2.884546 2.276962 21 22 23 21 C 0.000000 22 H 1.113651 0.000000 23 H 1.109738 1.773404 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7832630 0.8235239 0.7892433 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.6214281741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000384 0.000000 0.000015 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577894135144E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.99D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.39D-08 Max=6.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-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 0.000364867 -0.000001051 0.000042067 2 1 0.000027293 0.000000315 0.000007394 3 6 0.000364859 0.000001048 0.000042075 4 1 0.000027291 -0.000000316 0.000007396 5 6 0.000481795 -0.000000003 -0.000063989 6 8 0.000633137 -0.000000481 -0.000080349 7 8 0.000633161 0.000000475 -0.000080369 8 1 0.000040042 0.000000001 -0.000005913 9 1 0.000040359 -0.000000001 -0.000004887 10 6 -0.000408848 -0.000004211 0.000031061 11 1 -0.000034881 -0.000000536 0.000003338 12 6 -0.000552353 0.000003198 0.000120410 13 1 -0.000055305 -0.000000912 0.000018964 14 6 -0.000552338 -0.000003196 0.000120401 15 1 -0.000055303 0.000000912 0.000018962 16 6 -0.000408832 0.000004215 0.000031050 17 1 -0.000034878 0.000000535 0.000003336 18 6 -0.000227016 -0.000002721 -0.000080733 19 1 -0.000023419 0.000001206 -0.000020037 20 1 -0.000004617 0.000000778 -0.000004687 21 6 -0.000226988 0.000002730 -0.000080755 22 1 -0.000023419 -0.000001210 -0.000020046 23 1 -0.000004607 -0.000000775 -0.000004691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633161 RMS 0.000187602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 47 Maximum DWI gradient std dev = 0.003974735 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26998 NET REACTION COORDINATE UP TO THIS POINT = 8.07486 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120342 -0.672227 -1.189004 2 1 0 0.627344 -1.449199 -1.731720 3 6 0 1.120339 0.672189 -1.189028 4 1 0 0.627336 1.449139 -1.731772 5 6 0 2.572775 0.000014 0.449931 6 8 0 1.977702 1.166147 -0.190190 7 8 0 1.977708 -1.166144 -0.190149 8 1 0 3.650211 0.000014 0.238785 9 1 0 2.286517 0.000032 1.508934 10 6 0 -1.661679 1.420476 0.301449 11 1 0 -1.661290 2.509354 0.322183 12 6 0 -2.241358 0.730857 -0.692557 13 1 0 -2.741091 1.222917 -1.523602 14 6 0 -2.241336 -0.730898 -0.692539 15 1 0 -2.741045 -1.222995 -1.523575 16 6 0 -1.661646 -1.420474 0.301491 17 1 0 -1.661223 -2.509352 0.322254 18 6 0 -0.960829 -0.771319 1.456906 19 1 0 0.091312 -1.136237 1.465566 20 1 0 -1.415893 -1.138444 2.400132 21 6 0 -0.960826 0.771372 1.456870 22 1 0 0.091317 1.136287 1.465473 23 1 0 -1.415852 1.138542 2.400096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068304 0.000000 3 C 1.344416 2.244514 0.000000 4 H 2.244515 2.898338 1.068304 0.000000 5 C 2.290759 3.262594 2.290759 3.262594 0.000000 6 O 2.261042 3.322622 1.405967 2.068827 1.457303 7 O 1.405967 2.068827 2.261042 3.322622 1.457303 8 H 2.981731 3.888551 2.981731 3.888551 1.097930 9 H 3.015090 3.918541 3.015090 3.918542 1.097011 10 C 3.786885 4.196241 3.243621 3.061764 4.468821 11 H 4.488164 5.012634 3.660108 3.252783 4.923455 12 C 3.676429 3.749927 3.398666 3.134534 5.001528 13 H 4.314417 4.304633 3.914828 3.382427 5.798922 14 C 3.398647 3.134514 3.676413 3.749913 5.001513 15 H 3.914792 3.382386 4.314387 4.304607 5.798893 16 C 3.243595 3.061739 3.786862 4.196222 4.468796 17 H 3.660060 3.252733 4.488125 5.012602 4.923409 18 C 3.367779 3.626176 3.662778 4.197663 3.754373 19 H 2.884605 3.256979 3.372858 4.146620 2.912085 20 H 4.419473 4.619912 4.753202 5.286114 4.583540 21 C 3.662771 4.197657 3.367768 3.626164 3.754365 22 H 3.372812 4.146577 2.884553 3.256926 2.912056 23 H 4.753189 5.286110 4.419452 4.619894 4.583507 6 7 8 9 10 6 O 0.000000 7 O 2.332291 0.000000 8 H 2.083548 2.083548 0.000000 9 H 2.083798 2.083798 1.863583 0.000000 10 C 3.681234 4.491928 5.498892 4.366226 0.000000 11 H 3.912671 5.197507 5.875013 4.825998 1.089076 12 C 4.271103 4.653123 6.009336 5.087467 1.341511 13 H 4.903898 5.454611 6.741679 5.997380 2.129547 14 C 4.653108 4.271085 6.009319 5.087454 2.439759 15 H 5.454585 4.903865 6.741648 5.997357 3.388759 16 C 4.491905 3.681208 5.498867 4.366205 2.840950 17 H 5.197468 3.912619 5.874965 4.825958 3.929883 18 C 3.886087 3.391708 4.831197 3.338105 2.574925 19 H 3.406019 2.510135 3.932152 2.472228 3.311333 20 H 4.851535 4.269292 5.624314 3.974695 3.318577 21 C 3.391696 3.886081 4.831189 3.338100 1.499176 22 H 2.510091 3.405986 3.932124 2.472219 2.123373 23 H 4.269257 4.851515 5.624278 3.974658 2.131722 11 12 13 14 15 11 H 0.000000 12 C 2.128199 0.000000 13 H 2.495559 1.087424 0.000000 14 C 3.444612 1.461755 2.181242 0.000000 15 H 4.301526 2.181242 2.445912 1.087424 0.000000 16 C 3.929883 2.439759 3.388759 1.341511 2.129547 17 H 5.018706 3.444612 4.301526 2.128199 2.495559 18 C 3.541336 2.918301 4.003715 2.502288 3.500921 19 H 4.203483 3.685768 4.745865 3.203585 4.118827 20 H 4.205297 3.706806 4.767375 3.226773 4.142301 21 C 2.190604 2.502288 3.500921 2.918301 4.003715 22 H 2.502810 3.203567 4.118811 3.685738 4.745829 23 H 2.501417 3.226790 4.142316 3.706835 4.767410 16 17 18 19 20 16 C 0.000000 17 H 1.089076 0.000000 18 C 1.499176 2.190604 0.000000 19 H 2.123374 2.502796 1.113661 0.000000 20 H 2.131720 2.501431 1.109747 1.773439 0.000000 21 C 2.574925 3.541336 1.542691 2.178541 2.178124 22 H 3.311308 4.203455 2.178542 2.272524 2.884384 23 H 3.318603 4.205326 2.178124 2.884356 2.276986 21 22 23 21 C 0.000000 22 H 1.113662 0.000000 23 H 1.109747 1.773439 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7864682 0.8160525 0.7817627 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1642144059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000354 0.000000 -0.000022 Rot= 1.000000 0.000000 -0.000047 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) = -0.579034575302E-01 A.U. after 10 cycles NFock= 9 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=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.27D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.73D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.96D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.25D-08 Max=6.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-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 0.000302743 -0.000001057 0.000069555 2 1 0.000021782 0.000000580 0.000010541 3 6 0.000302736 0.000001054 0.000069561 4 1 0.000021780 -0.000000580 0.000010543 5 6 0.000447287 -0.000000003 -0.000064381 6 8 0.000556186 -0.000001112 -0.000052749 7 8 0.000556208 0.000001105 -0.000052767 8 1 0.000036473 0.000000001 -0.000009130 9 1 0.000040704 -0.000000001 -0.000004070 10 6 -0.000358549 -0.000006715 0.000011600 11 1 -0.000030228 -0.000000757 0.000001610 12 6 -0.000508096 0.000004867 0.000109986 13 1 -0.000051339 -0.000001234 0.000019424 14 6 -0.000508073 -0.000004864 0.000109973 15 1 -0.000051335 0.000001234 0.000019419 16 6 -0.000358530 0.000006719 0.000011586 17 1 -0.000030224 0.000000757 0.000001607 18 6 -0.000174836 -0.000003446 -0.000101661 19 1 -0.000020199 0.000001292 -0.000021893 20 1 0.000000252 0.000001051 -0.000007581 21 6 -0.000174806 0.000003457 -0.000101684 22 1 -0.000020201 -0.000001297 -0.000021903 23 1 0.000000264 -0.000001048 -0.000007586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556208 RMS 0.000166608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 14 Maximum DWI gradient std dev = 0.005748936 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26999 NET REACTION COORDINATE UP TO THIS POINT = 8.34484 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128964 -0.672227 -1.186590 2 1 0 0.634084 -1.449182 -1.727657 3 6 0 1.128960 0.672189 -1.186614 4 1 0 0.634076 1.449123 -1.727708 5 6 0 2.586351 0.000014 0.447992 6 8 0 1.990116 1.166150 -0.191087 7 8 0 1.990123 -1.166147 -0.191046 8 1 0 3.663399 0.000014 0.234955 9 1 0 2.301802 0.000032 1.507469 10 6 0 -1.672228 1.420486 0.301641 11 1 0 -1.671957 2.509360 0.322470 12 6 0 -2.256834 0.730858 -0.689454 13 1 0 -2.760712 1.222910 -1.518017 14 6 0 -2.256811 -0.730900 -0.689436 15 1 0 -2.760664 -1.222988 -1.517992 16 6 0 -1.672194 -1.420484 0.301683 17 1 0 -1.671888 -2.509357 0.322540 18 6 0 -0.965590 -0.771321 1.453553 19 1 0 0.086683 -1.135990 1.457111 20 1 0 -1.415941 -1.138443 2.399052 21 6 0 -0.965585 0.771375 1.453516 22 1 0 0.086690 1.136039 1.457015 23 1 0 -1.415895 1.138544 2.399016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068325 0.000000 3 C 1.344416 2.244515 0.000000 4 H 2.244515 2.898306 1.068325 0.000000 5 C 2.290796 3.262662 2.290796 3.262662 0.000000 6 O 2.261026 3.322624 1.405938 2.068846 1.457323 7 O 1.405938 2.068845 2.261026 3.322624 1.457323 8 H 2.982626 3.889570 2.982626 3.889571 1.097915 9 H 3.014206 3.917594 3.014206 3.917594 1.097023 10 C 3.800126 4.203823 3.259065 3.072152 4.491621 11 H 4.499435 5.019054 3.673917 3.262686 4.944265 12 C 3.698570 3.766676 3.422603 3.154558 5.028355 13 H 4.339466 4.325352 3.942419 3.408772 5.826813 14 C 3.422583 3.154538 3.698552 3.766661 5.028339 15 H 3.942381 3.408730 4.339434 4.325323 5.826783 16 C 3.259038 3.072126 3.800102 4.203802 4.491595 17 H 3.673867 3.262635 4.499393 5.019019 4.944217 18 C 3.371547 3.624713 3.666244 4.196394 3.771259 19 H 2.879338 3.246611 3.368255 4.138300 2.925264 20 H 4.421620 4.618321 4.755198 5.284715 4.595765 21 C 3.666236 4.196388 3.371535 3.624699 3.771250 22 H 3.368205 4.138253 2.879281 3.246554 2.925232 23 H 4.755183 5.284711 4.421597 4.618300 4.595728 6 7 8 9 10 6 O 0.000000 7 O 2.332297 0.000000 8 H 2.083569 2.083569 0.000000 9 H 2.083764 2.083764 1.863662 0.000000 10 C 3.704084 4.510679 5.521875 4.389149 0.000000 11 H 3.934302 5.213816 5.896651 4.846824 1.089073 12 C 4.298190 4.678000 6.036375 5.112899 1.341499 13 H 4.932984 5.480774 6.770346 6.023126 2.129552 14 C 4.677984 4.298172 6.036358 5.112886 2.439761 15 H 5.480746 4.932950 6.770313 6.023102 3.388763 16 C 4.510655 3.704056 5.521849 4.389126 2.840971 17 H 5.213774 3.934249 5.896601 4.846783 3.929899 18 C 3.898055 3.405412 4.848451 3.357639 2.574929 19 H 3.411666 2.518019 3.946779 2.489946 3.311262 20 H 4.860164 4.279094 5.637294 3.989067 3.318574 21 C 3.405399 3.898049 4.848441 3.357633 1.499168 22 H 2.517971 3.411631 3.946749 2.489936 2.123580 23 H 4.279055 4.860142 5.637255 3.989027 2.131708 11 12 13 14 15 11 H 0.000000 12 C 2.128178 0.000000 13 H 2.495543 1.087440 0.000000 14 C 3.444603 1.461758 2.181246 0.000000 15 H 4.301512 2.181246 2.445899 1.087440 0.000000 16 C 3.929899 2.439761 3.388763 1.341499 2.129552 17 H 5.018717 3.444603 4.301512 2.128178 2.495543 18 C 3.541352 2.918276 4.003705 2.502256 3.500911 19 H 4.203427 3.685775 4.745889 3.203705 4.119004 20 H 4.205259 3.706786 4.767372 3.226750 4.142302 21 C 2.190620 2.502256 3.500910 2.918276 4.003705 22 H 2.503206 3.203686 4.118988 3.685744 4.745851 23 H 2.501349 3.226768 4.142318 3.706817 4.767409 16 17 18 19 20 16 C 0.000000 17 H 1.089073 0.000000 18 C 1.499168 2.190620 0.000000 19 H 2.123582 2.503190 1.113676 0.000000 20 H 2.131706 2.501363 1.109758 1.773453 0.000000 21 C 2.574929 3.541352 1.542696 2.178376 2.178133 22 H 3.311235 4.203397 2.178378 2.272029 2.884199 23 H 3.318602 4.205290 2.178132 2.884169 2.276987 21 22 23 21 C 0.000000 22 H 1.113677 0.000000 23 H 1.109758 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): 1.7904018 0.8088966 0.7744552 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7336911008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000323 0.000000 -0.000057 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580055272239E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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=1.19D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-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=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.17D-08 Max=6.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252292 -0.000001046 0.000089038 2 1 0.000017524 0.000000869 0.000012844 3 6 0.000252284 0.000001040 0.000089042 4 1 0.000017524 -0.000000870 0.000012844 5 6 0.000412897 -0.000000003 -0.000063175 6 8 0.000489539 -0.000001935 -0.000031641 7 8 0.000489556 0.000001927 -0.000031657 8 1 0.000032443 0.000000001 -0.000011090 9 1 0.000040210 -0.000000001 -0.000004065 10 6 -0.000315612 -0.000009370 -0.000003431 11 1 -0.000026308 -0.000001004 0.000000319 12 6 -0.000466444 0.000006655 0.000101931 13 1 -0.000047271 -0.000001588 0.000020031 14 6 -0.000466416 -0.000006651 0.000101915 15 1 -0.000047267 0.000001587 0.000020025 16 6 -0.000315587 0.000009374 -0.000003453 17 1 -0.000026303 0.000001004 0.000000315 18 6 -0.000132767 -0.000004235 -0.000116671 19 1 -0.000017965 0.000001412 -0.000023034 20 1 0.000004181 0.000001334 -0.000010169 21 6 -0.000132736 0.000004248 -0.000116697 22 1 -0.000017969 -0.000001417 -0.000023045 23 1 0.000004194 -0.000001332 -0.000010177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489556 RMS 0.000148871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 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 14 Maximum DWI gradient std dev = 0.008050788 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27000 NET REACTION COORDINATE UP TO THIS POINT = 8.61484 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136923 -0.672227 -1.183393 2 1 0 0.639900 -1.449165 -1.722559 3 6 0 1.136919 0.672189 -1.183417 4 1 0 0.639891 1.449106 -1.722610 5 6 0 2.600253 0.000014 0.445927 6 8 0 2.002293 1.166150 -0.191586 7 8 0 2.002300 -1.166147 -0.191546 8 1 0 3.676723 0.000014 0.230054 9 1 0 2.318343 0.000032 1.506120 10 6 0 -1.682525 1.420495 0.301451 11 1 0 -1.682292 2.509365 0.322337 12 6 0 -2.272662 0.730860 -0.686344 13 1 0 -2.781144 1.222904 -1.512115 14 6 0 -2.272638 -0.730901 -0.686327 15 1 0 -2.781094 -1.222983 -1.512091 16 6 0 -1.682490 -1.420493 0.301492 17 1 0 -1.682222 -2.509362 0.322405 18 6 0 -0.969543 -0.771324 1.449435 19 1 0 0.082828 -1.135774 1.447441 20 1 0 -1.414735 -1.138431 2.397394 21 6 0 -0.969538 0.771377 1.449397 22 1 0 0.082836 1.135822 1.447339 23 1 0 -1.414685 1.138534 2.397358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068348 0.000000 3 C 1.344416 2.244515 0.000000 4 H 2.244515 2.898271 1.068348 0.000000 5 C 2.290835 3.262735 2.290835 3.262735 0.000000 6 O 2.261011 3.322629 1.405915 2.068874 1.457344 7 O 1.405914 2.068873 2.261011 3.322629 1.457344 8 H 2.983341 3.890387 2.983341 3.890387 1.097903 9 H 3.013497 3.916850 3.013498 3.916851 1.097034 10 C 3.812287 4.210133 3.273234 3.080789 4.514513 11 H 4.509737 5.024354 3.686524 3.270855 4.965109 12 C 3.720347 3.782759 3.446124 3.173750 5.055835 13 H 4.364726 4.346008 3.970208 3.434961 5.855666 14 C 3.446103 3.173729 3.720328 3.782742 5.055818 15 H 3.970168 3.434917 4.364692 4.345977 5.855634 16 C 3.273206 3.080763 3.812262 4.210111 4.514486 17 H 3.686471 3.270802 4.509692 5.024317 4.965059 18 C 3.373248 3.620956 3.667809 4.193144 3.787537 19 H 2.871807 3.233797 3.361733 4.128092 2.937766 20 H 4.421577 4.614336 4.755154 5.281219 4.606996 21 C 3.667800 4.193138 3.373234 3.620940 3.787527 22 H 3.361680 4.128042 2.871746 3.233734 2.937732 23 H 4.755138 5.281214 4.421551 4.614312 4.606955 6 7 8 9 10 6 O 0.000000 7 O 2.332297 0.000000 8 H 2.083596 2.083595 0.000000 9 H 2.083729 2.083729 1.863744 0.000000 10 C 3.726347 4.528984 5.544764 4.413150 0.000000 11 H 3.955315 5.229693 5.918142 4.868591 1.089070 12 C 4.325448 4.703059 6.063753 5.139878 1.341491 13 H 4.962690 5.507523 6.799608 6.050614 2.129560 14 C 4.703042 4.325430 6.063735 5.139863 2.439763 15 H 5.507493 4.962654 6.799573 6.050589 3.388770 16 C 4.528959 3.726319 5.544737 4.413126 2.840987 17 H 5.229648 3.955259 5.918090 4.868548 3.929913 18 C 3.908780 3.417683 4.865146 3.377633 2.574933 19 H 3.416081 2.524197 3.960824 2.508192 3.311235 20 H 4.867237 4.287133 5.649458 4.003291 3.318553 21 C 3.417667 3.908774 4.865136 3.377626 1.499162 22 H 2.524145 3.416042 3.960791 2.508180 2.123817 23 H 4.287089 4.867213 5.649414 4.003248 2.131682 11 12 13 14 15 11 H 0.000000 12 C 2.128157 0.000000 13 H 2.495529 1.087455 0.000000 14 C 3.444595 1.461761 2.181252 0.000000 15 H 4.301501 2.181252 2.445887 1.087455 0.000000 16 C 3.929913 2.439763 3.388770 1.341491 2.129560 17 H 5.018727 3.444595 4.301500 2.128157 2.495530 18 C 3.541367 2.918257 4.003701 2.502232 3.500907 19 H 4.203397 3.685878 4.746016 3.203920 4.119282 20 H 4.205219 3.706714 4.767310 3.226672 4.142241 21 C 2.190636 2.502232 3.500907 2.918257 4.003701 22 H 2.503583 3.203899 4.119264 3.685844 4.745975 23 H 2.501300 3.226692 4.142258 3.706748 4.767350 16 17 18 19 20 16 C 0.000000 17 H 1.089070 0.000000 18 C 1.499162 2.190636 0.000000 19 H 2.123819 2.503567 1.113694 0.000000 20 H 2.131679 2.501316 1.109770 1.773447 0.000000 21 C 2.574933 3.541367 1.542701 2.178234 2.178134 22 H 3.311206 4.203364 2.178236 2.271596 2.884017 23 H 3.318582 4.205253 2.178133 2.883985 2.276965 21 22 23 21 C 0.000000 22 H 1.113695 0.000000 23 H 1.109770 1.773447 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7950018 0.8020595 0.7673429 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.3296391423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000294 0.000000 -0.000089 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.580974227429E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.11D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.40D-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 0.000211986 -0.000001018 0.000101335 2 1 0.000014341 0.000001152 0.000014346 3 6 0.000211980 0.000001012 0.000101337 4 1 0.000014340 -0.000001152 0.000014347 5 6 0.000378873 -0.000000002 -0.000060716 6 8 0.000431801 -0.000002830 -0.000016027 7 8 0.000431817 0.000002819 -0.000016040 8 1 0.000028202 0.000000000 -0.000012032 9 1 0.000039011 0.000000000 -0.000004599 10 6 -0.000278883 -0.000012035 -0.000014656 11 1 -0.000022979 -0.000001257 -0.000000619 12 6 -0.000427129 0.000008471 0.000095779 13 1 -0.000043146 -0.000001951 0.000020685 14 6 -0.000427099 -0.000008466 0.000095761 15 1 -0.000043142 0.000001949 0.000020678 16 6 -0.000278853 0.000012040 -0.000014684 17 1 -0.000022973 0.000001257 -0.000000624 18 6 -0.000099750 -0.000005021 -0.000126242 19 1 -0.000016524 0.000001536 -0.000023469 20 1 0.000007181 0.000001610 -0.000012400 21 6 -0.000099718 0.000005037 -0.000126268 22 1 -0.000016531 -0.000001542 -0.000023480 23 1 0.000007196 -0.000001608 -0.000012410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431817 RMS 0.000133706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 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 = 0.010824618 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27003 NET REACTION COORDINATE UP TO THIS POINT = 8.88487 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144306 -0.672226 -1.179542 2 1 0 0.644935 -1.449146 -1.716609 3 6 0 1.144302 0.672189 -1.179566 4 1 0 0.644926 1.449087 -1.716659 5 6 0 2.614348 0.000014 0.443781 6 8 0 2.014214 1.166148 -0.191739 7 8 0 2.014221 -1.166146 -0.191699 8 1 0 3.690082 0.000014 0.224311 9 1 0 2.335831 0.000031 1.504880 10 6 0 -1.692566 1.420502 0.300932 11 1 0 -1.692300 2.509369 0.321838 12 6 0 -2.288752 0.730862 -0.683211 13 1 0 -2.802230 1.222900 -1.505908 14 6 0 -2.288726 -0.730903 -0.683194 15 1 0 -2.802177 -1.222978 -1.505886 16 6 0 -1.692529 -1.420499 0.300973 17 1 0 -1.692225 -2.509366 0.321904 18 6 0 -0.972771 -0.771325 1.444646 19 1 0 0.079659 -1.135589 1.436716 20 1 0 -1.412418 -1.138409 2.395216 21 6 0 -0.972764 0.771379 1.444608 22 1 0 0.079668 1.135634 1.436609 23 1 0 -1.412363 1.138513 2.395179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068371 0.000000 3 C 1.344415 2.244515 0.000000 4 H 2.244515 2.898233 1.068371 0.000000 5 C 2.290875 3.262811 2.290875 3.262811 0.000000 6 O 2.260998 3.322637 1.405896 2.068910 1.457366 7 O 1.405896 2.068909 2.260998 3.322637 1.457366 8 H 2.983904 3.891035 2.983904 3.891035 1.097893 9 H 3.012936 3.916278 3.012936 3.916278 1.097043 10 C 3.823501 4.215360 3.286285 3.087938 4.537367 11 H 4.519184 5.028695 3.698075 3.277544 4.985875 12 C 3.741776 3.798271 3.469246 3.192229 5.083762 13 H 4.390122 4.366597 3.998112 3.460991 5.885240 14 C 3.469225 3.192207 3.741756 3.798252 5.083744 15 H 3.998069 3.460944 4.390084 4.366563 5.885206 16 C 3.286255 3.087910 3.823473 4.215336 4.537338 17 H 3.698018 3.277487 4.519136 5.028655 4.985822 18 C 3.373159 3.615238 3.667727 4.188201 3.803173 19 H 2.862339 3.218899 3.353574 4.116291 2.949604 20 H 4.419622 4.608292 4.753330 5.275918 4.617245 21 C 3.667717 4.188195 3.373143 3.615220 3.803161 22 H 3.353515 4.116236 2.862272 3.218831 2.949567 23 H 4.753311 5.275913 4.419592 4.608265 4.617200 6 7 8 9 10 6 O 0.000000 7 O 2.332293 0.000000 8 H 2.083627 2.083627 0.000000 9 H 2.083694 2.083694 1.863827 0.000000 10 C 3.748017 4.546834 5.567454 4.437928 0.000000 11 H 3.975707 5.245134 5.939394 4.891032 1.089068 12 C 4.352761 4.728192 6.091321 5.168038 1.341484 13 H 4.992834 5.534698 6.829291 6.079467 2.129571 14 C 4.728173 4.352742 6.091301 5.168023 2.439765 15 H 5.534665 4.992796 6.829254 6.079439 3.388778 16 C 4.546806 3.747988 5.567426 4.437902 2.841001 17 H 5.245086 3.975648 5.939339 4.890986 3.929924 18 C 3.918372 3.428649 4.881227 3.397862 2.574936 19 H 3.419409 2.528874 3.974251 2.526775 3.311251 20 H 4.872897 4.293571 5.660772 4.017227 3.318513 21 C 3.428631 3.918365 4.881215 3.397854 1.499155 22 H 2.528817 3.419368 3.974215 2.526762 2.124082 23 H 4.293523 4.872871 5.660724 4.017179 2.131643 11 12 13 14 15 11 H 0.000000 12 C 2.128137 0.000000 13 H 2.495517 1.087470 0.000000 14 C 3.444587 1.461764 2.181258 0.000000 15 H 4.301490 2.181258 2.445878 1.087470 0.000000 16 C 3.929924 2.439765 3.388778 1.341484 2.129571 17 H 5.018735 3.444587 4.301490 2.128137 2.495517 18 C 3.541381 2.918244 4.003701 2.502214 3.500908 19 H 4.203392 3.686068 4.746239 3.204222 4.119650 20 H 4.205176 3.706594 4.767192 3.226543 4.142122 21 C 2.190651 2.502214 3.500908 2.918244 4.003701 22 H 2.503943 3.204199 4.119631 3.686031 4.746195 23 H 2.501270 3.226565 4.142141 3.706631 4.767235 16 17 18 19 20 16 C 0.000000 17 H 1.089068 0.000000 18 C 1.499156 2.190651 0.000000 19 H 2.124084 2.503926 1.113714 0.000000 20 H 2.131640 2.501287 1.109784 1.773421 0.000000 21 C 2.574936 3.541381 1.542705 2.178115 2.178128 22 H 3.311219 4.203356 2.178116 2.271223 2.883838 23 H 3.318545 4.205213 2.178127 2.883803 2.276922 21 22 23 21 C 0.000000 22 H 1.113715 0.000000 23 H 1.109784 1.773421 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8001861 0.7955243 0.7604315 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.9502168538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000268 0.000000 -0.000116 Rot= 1.000000 0.000000 -0.000082 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) = -0.581804907434E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.87D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.05D-08 Max=6.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.38D-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 0.000180304 -0.000000982 0.000107244 2 1 0.000012039 0.000001396 0.000015093 3 6 0.000180302 0.000000974 0.000107242 4 1 0.000012038 -0.000001397 0.000015094 5 6 0.000345438 -0.000000003 -0.000057271 6 8 0.000381621 -0.000003667 -0.000004982 7 8 0.000381635 0.000003655 -0.000004991 8 1 0.000024017 0.000000000 -0.000012183 9 1 0.000037215 0.000000000 -0.000005375 10 6 -0.000247368 -0.000014560 -0.000022585 11 1 -0.000020139 -0.000001499 -0.000001268 12 6 -0.000389797 0.000010206 0.000091016 13 1 -0.000039001 -0.000002298 0.000021276 14 6 -0.000389762 -0.000010200 0.000090995 15 1 -0.000038997 0.000002296 0.000021267 16 6 -0.000247333 0.000014566 -0.000022620 17 1 -0.000020132 0.000001499 -0.000001275 18 6 -0.000074680 -0.000005742 -0.000130853 19 1 -0.000015675 0.000001641 -0.000023244 20 1 0.000009296 0.000001861 -0.000014215 21 6 -0.000074649 0.000005761 -0.000130880 22 1 -0.000015685 -0.000001648 -0.000023256 23 1 0.000009312 -0.000001859 -0.000014227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389797 RMS 0.000120489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 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 10 Maximum DWI gradient std dev = 0.013954460 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27005 NET REACTION COORDINATE UP TO THIS POINT = 9.15492 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151234 -0.672226 -1.175190 2 1 0 0.649378 -1.449126 -1.710013 3 6 0 1.151230 0.672188 -1.175214 4 1 0 0.649368 1.449066 -1.710064 5 6 0 2.628526 0.000014 0.441594 6 8 0 2.025886 1.166145 -0.191607 7 8 0 2.025894 -1.166143 -0.191567 8 1 0 3.703394 0.000014 0.217962 9 1 0 2.353966 0.000031 1.503733 10 6 0 -1.702367 1.420508 0.300147 11 1 0 -1.702001 2.509373 0.321037 12 6 0 -2.305031 0.730864 -0.680033 13 1 0 -2.823823 1.222897 -1.499412 14 6 0 -2.305004 -0.730904 -0.680017 15 1 0 -2.823766 -1.222974 -1.499393 16 6 0 -1.702328 -1.420505 0.300186 17 1 0 -1.701923 -2.509370 0.321101 18 6 0 -0.975387 -0.771327 1.439298 19 1 0 0.077053 -1.135432 1.425130 20 1 0 -1.409177 -1.138375 2.392586 21 6 0 -0.975379 0.771381 1.439258 22 1 0 0.077064 1.135476 1.425018 23 1 0 -1.409115 1.138482 2.392550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068396 0.000000 3 C 1.344414 2.244514 0.000000 4 H 2.244514 2.898193 1.068396 0.000000 5 C 2.290914 3.262890 2.290915 3.262890 0.000000 6 O 2.260986 3.322646 1.405880 2.068951 1.457388 7 O 1.405880 2.068951 2.260987 3.322646 1.457388 8 H 2.984343 3.891544 2.984343 3.891544 1.097886 9 H 3.012494 3.915845 3.012494 3.915845 1.097052 10 C 3.833953 4.219745 3.298437 3.093934 4.560093 11 H 4.527938 5.032283 3.708766 3.283072 5.006485 12 C 3.762925 3.813364 3.492046 3.210180 5.111964 13 H 4.415618 4.387161 4.026093 3.486916 5.915324 14 C 3.492022 3.210156 3.762903 3.813343 5.111944 15 H 4.026047 3.486866 4.415577 4.387123 5.915287 16 C 3.298405 3.093904 3.833923 4.219719 4.560063 17 H 3.708704 3.283010 4.527886 5.032238 5.006428 18 C 3.371630 3.607968 3.666321 4.181921 3.818190 19 H 2.851331 3.202356 3.344119 4.103245 2.960844 20 H 4.416110 4.600602 4.750054 5.269174 4.626591 21 C 3.666309 4.181913 3.371612 3.607948 3.818177 22 H 3.344056 4.103186 2.851258 3.202282 2.960803 23 H 4.750033 5.269168 4.416076 4.600572 4.626542 6 7 8 9 10 6 O 0.000000 7 O 2.332288 0.000000 8 H 2.083661 2.083661 0.000000 9 H 2.083658 2.083658 1.863911 0.000000 10 C 3.769138 4.564261 5.589885 4.463206 0.000000 11 H 3.995524 5.260170 5.960353 4.913902 1.089066 12 C 4.380054 4.753330 6.118963 5.197037 1.341479 13 H 5.023271 5.562169 6.859255 6.109318 2.129583 14 C 4.753309 4.380034 6.118943 5.197021 2.439768 15 H 5.562133 5.023230 6.859215 6.109289 3.388787 16 C 4.564231 3.769107 5.589855 4.463179 2.841013 17 H 5.260118 3.995461 5.960294 4.913852 3.929934 18 C 3.926995 3.438501 4.896696 3.418148 2.574938 19 H 3.421848 2.532318 3.987085 2.545542 3.311307 20 H 4.877348 4.298643 5.671270 4.030790 3.318454 21 C 3.438481 3.926988 4.896682 3.418139 1.499150 22 H 2.532256 3.421803 3.987045 2.545528 2.124371 23 H 4.298589 4.877319 5.671216 4.030737 2.131592 11 12 13 14 15 11 H 0.000000 12 C 2.128117 0.000000 13 H 2.495504 1.087485 0.000000 14 C 3.444579 1.461768 2.181266 0.000000 15 H 4.301481 2.181266 2.445871 1.087485 0.000000 16 C 3.929934 2.439768 3.388787 1.341479 2.129583 17 H 5.018743 3.444579 4.301481 2.128117 2.495504 18 C 3.541394 2.918234 4.003705 2.502201 3.500913 19 H 4.203411 3.686339 4.746550 3.204603 4.120103 20 H 4.205131 3.706426 4.767019 3.226365 4.141946 21 C 2.190665 2.502201 3.500913 2.918234 4.003705 22 H 2.504284 3.204579 4.120082 3.686299 4.746502 23 H 2.501258 3.226388 4.141967 3.706466 4.767067 16 17 18 19 20 16 C 0.000000 17 H 1.089066 0.000000 18 C 1.499150 2.190665 0.000000 19 H 2.124374 2.504265 1.113734 0.000000 20 H 2.131589 2.501276 1.109800 1.773375 0.000000 21 C 2.574938 3.541394 1.542708 2.178015 2.178114 22 H 3.311272 4.203372 2.178017 2.270908 2.883661 23 H 3.318489 4.205171 2.178114 2.883623 2.276856 21 22 23 21 C 0.000000 22 H 1.113735 0.000000 23 H 1.109799 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8058585 0.7892560 0.7537110 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5921482215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000246 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582556924630E-01 A.U. after 10 cycles NFock= 9 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.00D-08 Max=5.97D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.36D-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 0.000155763 -0.000000945 0.000107581 2 1 0.000010434 0.000001575 0.000015141 3 6 0.000155755 0.000000933 0.000107586 4 1 0.000010433 -0.000001576 0.000015141 5 6 0.000312746 -0.000000003 -0.000053044 6 8 0.000337761 -0.000004340 0.000002316 7 8 0.000337771 0.000004328 0.000002316 8 1 0.000020111 0.000000000 -0.000011733 9 1 0.000034914 0.000000000 -0.000006135 10 6 -0.000220177 -0.000016821 -0.000027662 11 1 -0.000017702 -0.000001718 -0.000001677 12 6 -0.000354084 0.000011778 0.000087138 13 1 -0.000034867 -0.000002607 0.000021707 14 6 -0.000354046 -0.000011771 0.000087114 15 1 -0.000034864 0.000002604 0.000021696 16 6 -0.000220138 0.000016828 -0.000027706 17 1 -0.000017695 0.000001718 -0.000001685 18 6 -0.000056431 -0.000006350 -0.000131015 19 1 -0.000015235 0.000001715 -0.000022434 20 1 0.000010592 0.000002071 -0.000015571 21 6 -0.000056402 0.000006373 -0.000131041 22 1 -0.000015248 -0.000001722 -0.000022446 23 1 0.000010610 -0.000002071 -0.000015586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354084 RMS 0.000108696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 16 Maximum DWI gradient std dev = 0.017308647 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27008 NET REACTION COORDINATE UP TO THIS POINT = 9.42500 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.157852 -0.672226 -1.170498 2 1 0 0.653445 -1.449106 -1.702996 3 6 0 1.157847 0.672187 -1.170521 4 1 0 0.653435 1.449045 -1.703047 5 6 0 2.642700 0.000014 0.439405 6 8 0 2.037340 1.166141 -0.191254 7 8 0 2.037348 -1.166139 -0.191214 8 1 0 3.716607 0.000014 0.211237 9 1 0 2.372475 0.000031 1.502663 10 6 0 -1.711970 1.420513 0.299163 11 1 0 -1.711441 2.509377 0.320001 12 6 0 -2.321446 0.730866 -0.676788 13 1 0 -2.845794 1.222895 -1.492644 14 6 0 -2.321417 -0.730906 -0.676774 15 1 0 -2.845733 -1.222972 -1.492627 16 6 0 -1.711928 -1.420509 0.299200 17 1 0 -1.711358 -2.509374 0.320061 18 6 0 -0.977530 -0.771328 1.433509 19 1 0 0.074869 -1.135304 1.412887 20 1 0 -1.405224 -1.138329 2.389585 21 6 0 -0.977520 0.771383 1.433468 22 1 0 0.074882 1.135346 1.412767 23 1 0 -1.405155 1.138439 2.389549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068421 0.000000 3 C 1.344414 2.244512 0.000000 4 H 2.244513 2.898151 1.068421 0.000000 5 C 2.290953 3.262969 2.290953 3.262969 0.000000 6 O 2.260975 3.322656 1.405867 2.068996 1.457410 7 O 1.405866 2.068996 2.260975 3.322656 1.457410 8 H 2.984682 3.891940 2.984682 3.891940 1.097879 9 H 3.012146 3.915522 3.012146 3.915522 1.097059 10 C 3.843870 4.223569 3.309956 3.099161 4.582645 11 H 4.536191 5.035354 3.718836 3.287806 5.026898 12 C 3.783904 3.828231 3.514640 3.227833 5.140309 13 H 4.441221 4.407778 4.054157 3.512836 5.945739 14 C 3.514615 3.227808 3.783879 3.828207 5.140287 15 H 4.054107 3.512782 4.441175 4.407735 5.945699 16 C 3.309921 3.099129 3.843836 4.223539 4.582612 17 H 3.718768 3.287738 4.536133 5.035304 5.026836 18 C 3.369054 3.599601 3.663952 4.174696 3.832659 19 H 2.839219 3.184643 3.333746 4.089333 2.971593 20 H 4.411439 4.591723 4.745699 5.261390 4.635160 21 C 3.663940 4.174689 3.369035 3.599579 3.832645 22 H 3.333677 4.089268 2.839139 3.184561 2.971549 23 H 4.745677 5.261383 4.411403 4.591690 4.635106 6 7 8 9 10 6 O 0.000000 7 O 2.332280 0.000000 8 H 2.083696 2.083696 0.000000 9 H 2.083622 2.083622 1.863994 0.000000 10 C 3.789794 4.581334 5.612040 4.488749 0.000000 11 H 4.014850 5.274864 5.981007 4.936991 1.089064 12 C 4.407292 4.778441 6.146610 5.226568 1.341475 13 H 5.053893 5.589838 6.889395 6.139836 2.129597 14 C 4.778418 4.407270 6.146588 5.226551 2.439771 15 H 5.589797 5.053849 6.889351 6.139804 3.388797 16 C 4.581301 3.789761 5.612007 4.488720 2.841022 17 H 5.274806 4.014782 5.980942 4.936937 3.929942 18 C 3.934855 3.447476 4.911603 3.438358 2.574939 19 H 3.423625 2.534840 3.999396 2.564379 3.311400 20 H 4.880836 4.302627 5.681037 4.043946 3.318378 21 C 3.447454 3.934847 4.911588 3.438348 1.499144 22 H 2.534773 3.423575 3.999352 2.564363 2.124682 23 H 4.302567 4.880804 5.680978 4.043888 2.131529 11 12 13 14 15 11 H 0.000000 12 C 2.128097 0.000000 13 H 2.495491 1.087499 0.000000 14 C 3.444571 1.461773 2.181273 0.000000 15 H 4.301473 2.181273 2.445867 1.087499 0.000000 16 C 3.929942 2.439771 3.388797 1.341475 2.129597 17 H 5.018751 3.444571 4.301473 2.128097 2.495491 18 C 3.541406 2.918227 4.003711 2.502191 3.500920 19 H 4.203451 3.686686 4.746944 3.205059 4.120633 20 H 4.205082 3.706211 4.766794 3.226137 4.141715 21 C 2.190678 2.502191 3.500919 2.918227 4.003711 22 H 2.504605 3.205032 4.120610 3.686642 4.746891 23 H 2.501262 3.226163 4.141738 3.706255 4.766846 16 17 18 19 20 16 C 0.000000 17 H 1.089064 0.000000 18 C 1.499144 2.190678 0.000000 19 H 2.124684 2.504584 1.113753 0.000000 20 H 2.131526 2.501282 1.109817 1.773309 0.000000 21 C 2.574939 3.541406 1.542712 2.177935 2.178094 22 H 3.311362 4.203408 2.177937 2.270650 2.883485 23 H 3.318416 4.205125 2.178093 2.883444 2.276769 21 22 23 21 C 0.000000 22 H 1.113754 0.000000 23 H 1.109817 1.773308 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8119147 0.7832062 0.7471589 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2510843699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000228 0.000000 -0.000156 Rot= 1.000000 0.000000 -0.000095 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) = -0.583236882317E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.28D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=6.96D-08 Max=5.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=2.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136928 -0.000000905 0.000103230 2 1 0.000009350 0.000001670 0.000014566 3 6 0.000136925 0.000000889 0.000103226 4 1 0.000009350 -0.000001672 0.000014566 5 6 0.000280906 -0.000000003 -0.000048173 6 8 0.000299112 -0.000004772 0.000006605 7 8 0.000299121 0.000004760 0.000006605 8 1 0.000016642 0.000000000 -0.000010841 9 1 0.000032192 0.000000000 -0.000006688 10 6 -0.000196519 -0.000018724 -0.000030313 11 1 -0.000015599 -0.000001901 -0.000001888 12 6 -0.000319691 0.000013121 0.000083701 13 1 -0.000030774 -0.000002865 0.000021904 14 6 -0.000319648 -0.000013112 0.000083677 15 1 -0.000030771 0.000002861 0.000021891 16 6 -0.000196476 0.000018731 -0.000030366 17 1 -0.000015592 0.000001901 -0.000001896 18 6 -0.000043862 -0.000006812 -0.000127290 19 1 -0.000015047 0.000001752 -0.000021133 20 1 0.000011166 0.000002233 -0.000016453 21 6 -0.000043836 0.000006839 -0.000127316 22 1 -0.000015063 -0.000001759 -0.000021145 23 1 0.000011184 -0.000002233 -0.000016470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319691 RMS 0.000097918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 18 Maximum DWI gradient std dev = 0.021056484 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27010 NET REACTION COORDINATE UP TO THIS POINT = 9.69509 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164320 -0.672227 -1.165629 2 1 0 0.657364 -1.449084 -1.695784 3 6 0 1.164315 0.672187 -1.165653 4 1 0 0.657354 1.449023 -1.695836 5 6 0 2.656803 0.000014 0.437250 6 8 0 2.048620 1.166137 -0.190746 7 8 0 2.048629 -1.166136 -0.190706 8 1 0 3.729689 0.000014 0.204355 9 1 0 2.391112 0.000031 1.501656 10 6 0 -1.721426 1.420517 0.298048 11 1 0 -1.720678 2.509381 0.318798 12 6 0 -2.337961 0.730869 -0.673453 13 1 0 -2.868037 1.222894 -1.485618 14 6 0 -2.337930 -0.730909 -0.673440 15 1 0 -2.867971 -1.222971 -1.485605 16 6 0 -1.721382 -1.420513 0.298084 17 1 0 -1.720588 -2.509377 0.318854 18 6 0 -0.979346 -0.771329 1.427401 19 1 0 0.072956 -1.135202 1.400185 20 1 0 -1.400779 -1.138273 2.386298 21 6 0 -0.979335 0.771385 1.427359 22 1 0 0.072970 1.135243 1.400059 23 1 0 -1.400703 1.138386 2.386262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068446 0.000000 3 C 1.344413 2.244511 0.000000 4 H 2.244511 2.898107 1.068446 0.000000 5 C 2.290990 3.263047 2.290990 3.263047 0.000000 6 O 2.260965 3.322666 1.405853 2.069043 1.457433 7 O 1.405853 2.069043 2.260965 3.322667 1.457433 8 H 2.984943 3.892248 2.984943 3.892248 1.097873 9 H 3.011870 3.915283 3.011870 3.915284 1.097065 10 C 3.853499 4.227130 3.321133 3.104027 4.605008 11 H 4.544157 5.038162 3.728547 3.292134 5.047107 12 C 3.804850 3.843089 3.537180 3.245447 5.168702 13 H 4.466965 4.428554 4.082342 3.538885 5.976346 14 C 3.537152 3.245421 3.804822 3.843062 5.168679 15 H 4.082287 3.538826 4.466914 4.428506 5.976302 16 C 3.321094 3.103992 3.853462 4.227096 4.604972 17 H 3.728472 3.292058 4.544092 5.038106 5.047040 18 C 3.365847 3.590607 3.661004 4.166937 3.846680 19 H 2.826451 3.166241 3.322837 4.074934 2.981983 20 H 4.406031 4.582134 4.740656 5.252983 4.643108 21 C 3.660991 4.166929 3.365826 3.590584 3.846665 22 H 3.322761 4.074863 2.826363 3.166153 2.981935 23 H 4.740631 5.252975 4.405990 4.582097 4.643047 6 7 8 9 10 6 O 0.000000 7 O 2.332272 0.000000 8 H 2.083733 2.083732 0.000000 9 H 2.083586 2.083586 1.864076 0.000000 10 C 3.810102 4.598149 5.633939 4.514358 0.000000 11 H 4.033801 5.289300 6.001377 4.960121 1.089062 12 C 4.434474 4.803524 6.174227 5.256363 1.341471 13 H 5.084627 5.617638 6.919641 6.170725 2.129609 14 C 4.803498 4.434451 6.174202 5.256344 2.439774 15 H 5.617594 5.084579 6.919593 6.170690 3.388807 16 C 4.598112 3.810067 5.633903 4.514326 2.841030 17 H 5.289237 4.033726 6.001306 4.960063 3.929949 18 C 3.942176 3.455832 4.926035 3.458395 2.574939 19 H 3.424978 2.536765 4.011287 2.583195 3.311527 20 H 4.883627 4.305826 5.690191 4.056693 3.318284 21 C 3.455808 3.942168 4.926019 3.458384 1.499138 22 H 2.536692 3.424924 4.011240 2.583178 2.125010 23 H 4.305760 4.883592 5.690125 4.056629 2.131454 11 12 13 14 15 11 H 0.000000 12 C 2.128076 0.000000 13 H 2.495476 1.087512 0.000000 14 C 3.444563 1.461777 2.181282 0.000000 15 H 4.301466 2.181282 2.445865 1.087512 0.000000 16 C 3.929949 2.439774 3.388807 1.341471 2.129609 17 H 5.018758 3.444563 4.301465 2.128076 2.495476 18 C 3.541417 2.918222 4.003719 2.502183 3.500927 19 H 4.203511 3.687101 4.747411 3.205580 4.121231 20 H 4.205029 3.705951 4.766518 3.225863 4.141432 21 C 2.190691 2.502182 3.500927 2.918222 4.003719 22 H 2.504906 3.205551 4.121206 3.687053 4.747354 23 H 2.501283 3.225891 4.141457 3.705999 4.766575 16 17 18 19 20 16 C 0.000000 17 H 1.089062 0.000000 18 C 1.499138 2.190691 0.000000 19 H 2.125013 2.504882 1.113770 0.000000 20 H 2.131451 2.501305 1.109836 1.773223 0.000000 21 C 2.574939 3.541417 1.542714 2.177872 2.178066 22 H 3.311486 4.203464 2.177874 2.270445 2.883311 23 H 3.318326 4.205077 2.178065 2.883265 2.276659 21 22 23 21 C 0.000000 22 H 1.113770 0.000000 23 H 1.109835 1.773223 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8182465 0.7773189 0.7407447 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9220439609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000216 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583849270854E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.81D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=6.91D-08 Max=5.87D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122470 -0.000000846 0.000095103 2 1 0.000008630 0.000001673 0.000013468 3 6 0.000122462 0.000000827 0.000095102 4 1 0.000008628 -0.000001676 0.000013468 5 6 0.000250006 -0.000000003 -0.000042805 6 8 0.000264709 -0.000004930 0.000008568 7 8 0.000264720 0.000004917 0.000008576 8 1 0.000013695 0.000000000 -0.000009639 9 1 0.000029140 0.000000000 -0.000006913 10 6 -0.000175686 -0.000020208 -0.000030946 11 1 -0.000013768 -0.000002045 -0.000001935 12 6 -0.000286417 0.000014178 0.000080340 13 1 -0.000026753 -0.000003061 0.000021825 14 6 -0.000286371 -0.000014168 0.000080315 15 1 -0.000026750 0.000003057 0.000021810 16 6 -0.000175640 0.000020217 -0.000031009 17 1 -0.000013760 0.000002046 -0.000001946 18 6 -0.000035818 -0.000007125 -0.000120331 19 1 -0.000014986 0.000001758 -0.000019455 20 1 0.000011137 0.000002343 -0.000016878 21 6 -0.000035796 0.000007155 -0.000120355 22 1 -0.000015005 -0.000001765 -0.000019466 23 1 0.000011155 -0.000002344 -0.000016898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286417 RMS 0.000087868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 8 Maximum DWI gradient std dev = 0.024974713 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27011 NET REACTION COORDINATE UP TO THIS POINT = 9.96520 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170799 -0.672228 -1.160743 2 1 0 0.661366 -1.449063 -1.688601 3 6 0 1.170794 0.672187 -1.160768 4 1 0 0.661355 1.449000 -1.688653 5 6 0 2.670784 0.000013 0.435166 6 8 0 2.059779 1.166133 -0.190145 7 8 0 2.059788 -1.166132 -0.190104 8 1 0 3.742623 0.000014 0.197529 9 1 0 2.409652 0.000031 1.500705 10 6 0 -1.730801 1.420521 0.296872 11 1 0 -1.729781 2.509385 0.317500 12 6 0 -2.354555 0.730872 -0.670004 13 1 0 -2.890460 1.222895 -1.478353 14 6 0 -2.354521 -0.730911 -0.669993 15 1 0 -2.890388 -1.222971 -1.478345 16 6 0 -1.730753 -1.420516 0.296905 17 1 0 -1.729684 -2.509380 0.317550 18 6 0 -0.980983 -0.771330 1.421093 19 1 0 0.071166 -1.135124 1.387213 20 1 0 -1.396054 -1.138207 2.382809 21 6 0 -0.980970 0.771386 1.421049 22 1 0 0.071182 1.135164 1.387079 23 1 0 -1.395970 1.138322 2.382774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068471 0.000000 3 C 1.344414 2.244510 0.000000 4 H 2.244510 2.898063 1.068470 0.000000 5 C 2.291024 3.263123 2.291024 3.263123 0.000000 6 O 2.260954 3.322676 1.405840 2.069089 1.457455 7 O 1.405839 2.069088 2.260954 3.322676 1.457455 8 H 2.985145 3.892487 2.985146 3.892487 1.097867 9 H 3.011643 3.915105 3.011644 3.915106 1.097070 10 C 3.863097 4.230730 3.332262 3.108943 4.627193 11 H 4.552057 5.040966 3.738169 3.296452 5.067126 12 C 3.825915 3.858164 3.559828 3.263290 5.197074 13 H 4.492904 4.449610 4.110708 3.565212 6.007031 14 C 3.559797 3.263262 3.825884 3.858132 5.197049 15 H 4.110648 3.565148 4.492847 4.449554 6.006983 16 C 3.332218 3.108903 3.863054 4.230690 4.627153 17 H 3.738086 3.296367 4.551985 5.040902 5.067052 18 C 3.362419 3.581455 3.657852 4.159045 3.860365 19 H 2.813458 3.147622 3.311760 4.060415 2.992147 20 H 4.400299 4.572306 4.735311 5.244366 4.650595 21 C 3.657839 4.159037 3.362396 3.581430 3.860349 22 H 3.311679 4.060339 2.813364 3.147526 2.992095 23 H 4.735283 5.244357 4.400255 4.572267 4.650528 6 7 8 9 10 6 O 0.000000 7 O 2.332265 0.000000 8 H 2.083768 2.083768 0.000000 9 H 2.083549 2.083549 1.864157 0.000000 10 C 3.830195 4.614811 5.655624 4.539863 0.000000 11 H 4.052505 5.303577 6.021507 4.983146 1.089060 12 C 4.461620 4.828597 6.201802 5.286187 1.341467 13 H 5.115424 5.645528 6.949950 6.201723 2.129621 14 C 4.828568 4.461596 6.201775 5.286166 2.439777 15 H 5.645478 5.115373 6.949898 6.201685 3.388817 16 C 4.614770 3.830155 5.655584 4.539829 2.841037 17 H 5.303506 4.052423 6.021430 4.983082 3.929956 18 C 3.949187 3.463829 4.940094 3.478181 2.574939 19 H 3.426138 2.538407 4.022870 2.601917 3.311684 20 H 4.885985 4.308539 5.698860 4.069041 3.318174 21 C 3.463802 3.949178 4.940077 3.478169 1.499132 22 H 2.538328 3.426080 4.022820 2.601900 2.125352 23 H 4.308466 4.885947 5.698788 4.068970 2.131369 11 12 13 14 15 11 H 0.000000 12 C 2.128055 0.000000 13 H 2.495460 1.087524 0.000000 14 C 3.444555 1.461782 2.181291 0.000000 15 H 4.301459 2.181291 2.445865 1.087524 0.000000 16 C 3.929956 2.439777 3.388817 1.341467 2.129621 17 H 5.018766 3.444555 4.301458 2.128055 2.495460 18 C 3.541428 2.918218 4.003726 2.502175 3.500935 19 H 4.203587 3.687574 4.747941 3.206157 4.121886 20 H 4.204974 3.705651 4.766196 3.225547 4.141102 21 C 2.190703 2.502175 3.500934 2.918218 4.003726 22 H 2.505185 3.206125 4.121858 3.687521 4.747878 23 H 2.501320 3.225578 4.141129 3.705704 4.766259 16 17 18 19 20 16 C 0.000000 17 H 1.089060 0.000000 18 C 1.499132 2.190703 0.000000 19 H 2.125355 2.505159 1.113782 0.000000 20 H 2.131366 2.501344 1.109857 1.773120 0.000000 21 C 2.574939 3.541428 1.542716 2.177824 2.178032 22 H 3.311638 4.203536 2.177826 2.270288 2.883136 23 H 3.318220 4.205027 2.178031 2.883086 2.276529 21 22 23 21 C 0.000000 22 H 1.113783 0.000000 23 H 1.109856 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): 1.8247449 0.7715370 0.7344356 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.5998777058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000209 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000098 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) = -0.584397311213E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=4.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.86D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111142 -0.000000807 0.000084238 2 1 0.000008135 0.000001591 0.000011962 3 6 0.000111136 0.000000781 0.000084227 4 1 0.000008136 -0.000001594 0.000011959 5 6 0.000220160 -0.000000001 -0.000037034 6 8 0.000233692 -0.000004807 0.000008817 7 8 0.000233701 0.000004794 0.000008829 8 1 0.000011307 0.000000000 -0.000008255 9 1 0.000025852 0.000000000 -0.000006755 10 6 -0.000157049 -0.000021256 -0.000029980 11 1 -0.000012158 -0.000002147 -0.000001855 12 6 -0.000254192 0.000014940 0.000076785 13 1 -0.000022849 -0.000003196 0.000021452 14 6 -0.000254140 -0.000014928 0.000076757 15 1 -0.000022847 0.000003191 0.000021436 16 6 -0.000157002 0.000021266 -0.000030051 17 1 -0.000012149 0.000002149 -0.000001867 18 6 -0.000031128 -0.000007292 -0.000110880 19 1 -0.000014961 0.000001740 -0.000017525 20 1 0.000010646 0.000002400 -0.000016901 21 6 -0.000031111 0.000007326 -0.000110901 22 1 -0.000014982 -0.000001746 -0.000017534 23 1 0.000010663 -0.000002403 -0.000016921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254192 RMS 0.000078368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 18 Maximum DWI gradient std dev = 0.029033381 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27011 NET REACTION COORDINATE UP TO THIS POINT = 10.23532 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177444 -0.672229 -1.155994 2 1 0 0.665666 -1.449044 -1.681659 3 6 0 1.177438 0.672187 -1.156018 4 1 0 0.665655 1.448977 -1.681712 5 6 0 2.684597 0.000013 0.433191 6 8 0 2.070867 1.166129 -0.189505 7 8 0 2.070877 -1.166129 -0.189463 8 1 0 3.755402 0.000014 0.190962 9 1 0 2.427888 0.000031 1.499808 10 6 0 -1.740155 1.420524 0.295697 11 1 0 -1.738823 2.509389 0.316172 12 6 0 -2.371211 0.730875 -0.666424 13 1 0 -2.912987 1.222897 -1.470866 14 6 0 -2.371174 -0.730913 -0.666415 15 1 0 -2.912909 -1.222972 -1.470862 16 6 0 -1.740103 -1.420519 0.295726 17 1 0 -1.738717 -2.509384 0.316216 18 6 0 -0.982574 -0.771330 1.414691 19 1 0 0.069366 -1.135066 1.374132 20 1 0 -1.391238 -1.138132 2.379202 21 6 0 -0.982561 0.771388 1.414646 22 1 0 0.069383 1.135106 1.373990 23 1 0 -1.391146 1.138250 2.379168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068494 0.000000 3 C 1.344416 2.244510 0.000000 4 H 2.244510 2.898021 1.068494 0.000000 5 C 2.291054 3.263195 2.291055 3.263195 0.000000 6 O 2.260944 3.322685 1.405824 2.069132 1.457477 7 O 1.405824 2.069131 2.260944 3.322685 1.457477 8 H 2.985308 3.892678 2.985308 3.892677 1.097861 9 H 3.011449 3.914968 3.011450 3.914969 1.097074 10 C 3.872907 4.234658 3.343627 3.114303 4.649214 11 H 4.560108 5.044015 3.747965 3.301141 5.086974 12 C 3.847249 3.873676 3.582744 3.281621 5.225371 13 H 4.519101 4.471069 4.139323 3.591970 6.037700 14 C 3.582711 3.281589 3.847213 3.873639 5.225343 15 H 4.139256 3.591899 4.519036 4.471005 6.037647 16 C 3.343577 3.114256 3.872858 4.234613 4.649170 17 H 3.747870 3.301043 4.560025 5.043942 5.086892 18 C 3.359154 3.572586 3.654852 4.151402 3.873817 19 H 2.800641 3.129219 3.300856 4.046113 3.002201 20 H 4.394633 4.562687 4.730025 5.235931 4.657764 21 C 3.654838 4.151394 3.359130 3.572560 3.873799 22 H 3.300769 4.046031 2.800540 3.129117 3.002146 23 H 4.729995 5.235922 4.394586 4.562645 4.657691 6 7 8 9 10 6 O 0.000000 7 O 2.332258 0.000000 8 H 2.083803 2.083803 0.000000 9 H 2.083513 2.083513 1.864235 0.000000 10 C 3.850199 4.631428 5.677144 4.565114 0.000000 11 H 4.071093 5.317793 6.041453 5.005931 1.089058 12 C 4.488758 4.853685 6.229338 5.315829 1.341463 13 H 5.146252 5.673477 6.980295 6.232595 2.129632 14 C 4.853652 4.488731 6.229308 5.315806 2.439780 15 H 5.673420 5.146196 6.980237 6.232554 3.388828 16 C 4.631381 3.850155 5.677100 4.565076 2.841043 17 H 5.317714 4.071001 6.041366 5.005862 3.929962 18 C 3.956096 3.471706 4.953877 3.497641 2.574938 19 H 3.427312 2.540047 4.034248 2.620470 3.311863 20 H 4.888154 4.311040 5.707160 4.080989 3.318051 21 C 3.471678 3.956087 4.953859 3.497628 1.499125 22 H 2.539964 3.427250 4.034194 2.620452 2.125702 23 H 4.310961 4.888111 5.707082 4.080910 2.131276 11 12 13 14 15 11 H 0.000000 12 C 2.128033 0.000000 13 H 2.495442 1.087536 0.000000 14 C 3.444547 1.461788 2.181301 0.000000 15 H 4.301452 2.181301 2.445868 1.087535 0.000000 16 C 3.929962 2.439780 3.388827 1.341463 2.129632 17 H 5.018773 3.444547 4.301452 2.128033 2.495442 18 C 3.541437 2.918214 4.003732 2.502168 3.500941 19 H 4.203675 3.688092 4.748519 3.206776 4.122582 20 H 4.204916 3.705317 4.765837 3.225196 4.140734 21 C 2.190714 2.502168 3.500941 2.918214 4.003732 22 H 2.505443 3.206741 4.122552 3.688034 4.748450 23 H 2.501370 3.225230 4.140764 3.705375 4.765906 16 17 18 19 20 16 C 0.000000 17 H 1.089058 0.000000 18 C 1.499125 2.190714 0.000000 19 H 2.125705 2.505414 1.113790 0.000000 20 H 2.131272 2.501396 1.109879 1.773003 0.000000 21 C 2.574938 3.541438 1.542718 2.177788 2.177992 22 H 3.311813 4.203619 2.177790 2.270172 2.882963 23 H 3.318102 4.204974 2.177991 2.882908 2.276383 21 22 23 21 C 0.000000 22 H 1.113791 0.000000 23 H 1.109879 1.773002 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8313039 0.7658075 0.7282010 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2797324067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000206 0.000000 -0.000177 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584883666312E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.81D-08 Max=5.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.26D-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 0.000101818 -0.000000758 0.000071643 2 1 0.000007748 0.000001430 0.000010180 3 6 0.000101808 0.000000729 0.000071636 4 1 0.000007748 -0.000001433 0.000010178 5 6 0.000191509 -0.000000001 -0.000031015 6 8 0.000205354 -0.000004425 0.000007977 7 8 0.000205364 0.000004410 0.000008001 8 1 0.000009451 0.000000001 -0.000006792 9 1 0.000022439 0.000000000 -0.000006217 10 6 -0.000140064 -0.000021876 -0.000027852 11 1 -0.000010718 -0.000002206 -0.000001683 12 6 -0.000223088 0.000015397 0.000072866 13 1 -0.000019104 -0.000003269 0.000020804 14 6 -0.000223033 -0.000015385 0.000072839 15 1 -0.000019103 0.000003263 0.000020787 16 6 -0.000140016 0.000021890 -0.000027935 17 1 -0.000010709 0.000002208 -0.000001696 18 6 -0.000028647 -0.000007342 -0.000099767 19 1 -0.000014902 0.000001710 -0.000015471 20 1 0.000009846 0.000002417 -0.000016597 21 6 -0.000028637 0.000007377 -0.000099786 22 1 -0.000014926 -0.000001716 -0.000015480 23 1 0.000009865 -0.000002420 -0.000016620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223088 RMS 0.000069334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 156 Maximum DWI gradient std dev = 0.033290590 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27011 NET REACTION COORDINATE UP TO THIS POINT = 10.50543 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184392 -0.672232 -1.151519 2 1 0 0.670464 -1.449025 -1.675159 3 6 0 1.184386 0.672187 -1.151545 4 1 0 0.670452 1.448956 -1.675215 5 6 0 2.698194 0.000014 0.431370 6 8 0 2.081925 1.166126 -0.188871 7 8 0 2.081935 -1.166127 -0.188828 8 1 0 3.768013 0.000014 0.184849 9 1 0 2.445618 0.000032 1.498977 10 6 0 -1.749545 1.420528 0.294580 11 1 0 -1.747870 2.509394 0.314878 12 6 0 -2.387917 0.730878 -0.662696 13 1 0 -2.935557 1.222900 -1.463172 14 6 0 -2.387876 -0.730915 -0.662690 15 1 0 -2.935471 -1.222973 -1.463175 16 6 0 -1.749488 -1.420521 0.294605 17 1 0 -1.747753 -2.509387 0.314913 18 6 0 -0.984231 -0.771331 1.408288 19 1 0 0.067449 -1.135026 1.361072 20 1 0 -1.386480 -1.138051 2.375550 21 6 0 -0.984216 0.771389 1.408243 22 1 0 0.067466 1.135065 1.360920 23 1 0 -1.386378 1.138171 2.375517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068517 0.000000 3 C 1.344419 2.244511 0.000000 4 H 2.244511 2.897981 1.068517 0.000000 5 C 2.291081 3.263261 2.291081 3.263261 0.000000 6 O 2.260933 3.322693 1.405806 2.069170 1.457500 7 O 1.405806 2.069170 2.260933 3.322693 1.457500 8 H 2.985447 3.892834 2.985447 3.892834 1.097854 9 H 3.011273 3.914854 3.011273 3.914855 1.097078 10 C 3.883148 4.239181 3.355480 3.120463 4.671077 11 H 4.568503 5.047541 3.758171 3.306551 5.106667 12 C 3.868987 3.889827 3.606074 3.300674 5.253539 13 H 4.545617 4.493052 4.168253 3.619305 6.068270 14 C 3.606036 3.300639 3.868945 3.889784 5.253507 15 H 4.168179 3.619227 4.545544 4.492978 6.068211 16 C 3.355423 3.120409 3.883091 4.239128 4.671028 17 H 3.758063 3.306437 4.568408 5.047455 5.106574 18 C 3.356390 3.564398 3.652313 4.144350 3.887106 19 H 2.788342 3.111418 3.290412 4.032321 3.012222 20 H 4.389372 4.553677 4.725116 5.228028 4.664718 21 C 3.652299 4.144342 3.356366 3.564370 3.887087 22 H 3.290319 4.032233 2.788234 3.111308 3.012164 23 H 4.725083 5.228018 4.389321 4.553633 4.664638 6 7 8 9 10 6 O 0.000000 7 O 2.332253 0.000000 8 H 2.083837 2.083837 0.000000 9 H 2.083478 2.083478 1.864312 0.000000 10 C 3.870221 4.648087 5.698539 4.589965 0.000000 11 H 4.089677 5.332033 6.061259 5.028352 1.089056 12 C 4.515909 4.878807 6.256834 5.345094 1.341459 13 H 5.177083 5.701459 7.010655 6.263129 2.129641 14 C 4.878769 4.515880 6.256801 5.345069 2.439783 15 H 5.701395 5.177022 7.010590 6.263083 3.388838 16 C 4.648033 3.870171 5.698489 4.589924 2.841049 17 H 5.331943 4.089574 6.061162 5.028275 3.929968 18 C 3.963075 3.479657 4.967453 3.516687 2.574936 19 H 3.428664 2.541911 4.045490 2.638762 3.312058 20 H 4.890329 4.313552 5.715169 4.092504 3.317918 21 C 3.479628 3.963065 4.967433 3.516673 1.499118 22 H 2.541822 3.428598 4.045433 2.638743 2.126053 23 H 4.313467 4.890282 5.715083 4.092418 2.131177 11 12 13 14 15 11 H 0.000000 12 C 2.128010 0.000000 13 H 2.495422 1.087546 0.000000 14 C 3.444539 1.461794 2.181311 0.000000 15 H 4.301445 2.181311 2.445873 1.087546 0.000000 16 C 3.929968 2.439783 3.388837 1.341459 2.129641 17 H 5.018780 3.444539 4.301445 2.128010 2.495422 18 C 3.541446 2.918209 4.003737 2.502160 3.500945 19 H 4.203772 3.688639 4.749128 3.207419 4.123303 20 H 4.204857 3.704958 4.765451 3.224820 4.140338 21 C 2.190725 2.502160 3.500945 2.918209 4.003737 22 H 2.505679 3.207381 4.123271 3.688575 4.749051 23 H 2.501432 3.224858 4.140370 3.705022 4.765527 16 17 18 19 20 16 C 0.000000 17 H 1.089056 0.000000 18 C 1.499118 2.190724 0.000000 19 H 2.126057 2.505648 1.113792 0.000000 20 H 2.131173 2.501461 1.109903 1.772875 0.000000 21 C 2.574937 3.541447 1.542719 2.177761 2.177949 22 H 3.312004 4.203710 2.177763 2.270091 2.882792 23 H 3.317974 4.204921 2.177947 2.882731 2.276222 21 22 23 21 C 0.000000 22 H 1.113793 0.000000 23 H 1.109903 1.772874 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8378245 0.7600883 0.7220172 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.9575102689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\mea15\Year 3\Transition state labs\Exercise 2\IRC.chk" B after Tr= -0.000207 0.000000 -0.000176 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585310960473E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.76D-08 Max=5.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-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 0.000093527 -0.000000708 0.000058366 2 1 0.000007366 0.000001207 0.000008261 3 6 0.000093524 0.000000672 0.000058351 4 1 0.000007366 -0.000001211 0.000008257 5 6 0.000164235 0.000000001 -0.000024907 6 8 0.000179121 -0.000003833 0.000006615 7 8 0.000179130 0.000003819 0.000006643 8 1 0.000008059 0.000000000 -0.000005343 9 1 0.000019017 0.000000001 -0.000005352 10 6 -0.000124283 -0.000022125 -0.000025010 11 1 -0.000009407 -0.000002231 -0.000001451 12 6 -0.000193284 0.000015577 0.000068538 13 1 -0.000015566 -0.000003291 0.000019933 14 6 -0.000193223 -0.000015564 0.000068509 15 1 -0.000015565 0.000003282 0.000019911 16 6 -0.000124236 0.000022141 -0.000025103 17 1 -0.000009398 0.000002233 -0.000001466 18 6 -0.000027312 -0.000007302 -0.000087864 19 1 -0.000014772 0.000001680 -0.000013414 20 1 0.000008893 0.000002400 -0.000016070 21 6 -0.000027302 0.000007342 -0.000087883 22 1 -0.000014800 -0.000001687 -0.000013422 23 1 0.000008912 -0.000002404 -0.000016097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193284 RMS 0.000060748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 28 Maximum DWI gradient std dev = 0.037898503 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27011 NET REACTION COORDINATE UP TO THIS POINT = 10.77554 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001476 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.001694 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05684 -10.77554 2 -0.05679 -10.50543 3 -0.05675 -10.23532 4 -0.05669 -9.96520 5 -0.05663 -9.69509 6 -0.05656 -9.42500 7 -0.05649 -9.15492 8 -0.05640 -8.88487 9 -0.05631 -8.61484 10 -0.05621 -8.34484 11 -0.05609 -8.07486 12 -0.05597 -7.80488 13 -0.05582 -7.53490 14 -0.05566 -7.26491 15 -0.05547 -6.99490 16 -0.05525 -6.72489 17 -0.05500 -6.45488 18 -0.05471 -6.18488 19 -0.05437 -5.91489 20 -0.05398 -5.64493 21 -0.05353 -5.37497 22 -0.05300 -5.10502 23 -0.05238 -4.83506 24 -0.05166 -4.56507 25 -0.05082 -4.29506 26 -0.04984 -4.02502 27 -0.04872 -3.75497 28 -0.04742 -3.48490 29 -0.04595 -3.21482 30 -0.04428 -2.94474 31 -0.04240 -2.67465 32 -0.04028 -2.40458 33 -0.03793 -2.13454 34 -0.03531 -1.86459 35 -0.03238 -1.59484 36 -0.02906 -1.32545 37 -0.02518 -1.05642 38 -0.02043 -0.78755 39 -0.01443 -0.51879 40 -0.00673 -0.25009 41 0.00000 0.00000 42 -0.00238 0.13894 43 -0.00980 0.40724 44 -0.01579 0.67602 45 -0.02074 0.94502 46 -0.02493 1.21423 47 -0.02858 1.48372 48 -0.03184 1.75348 49 -0.03477 2.02342 50 -0.03743 2.29344 51 -0.03982 2.56350 52 -0.04196 2.83358 53 -0.04388 3.10367 54 -0.04559 3.37375 55 -0.04710 3.64383 56 -0.04842 3.91390 57 -0.04957 4.18396 58 -0.05058 4.45400 59 -0.05144 4.72402 60 -0.05219 4.99402 61 -0.05283 5.26399 62 -0.05338 5.53395 63 -0.05385 5.80391 64 -0.05425 6.07388 65 -0.05460 6.34387 66 -0.05490 6.61387 67 -0.05517 6.88389 68 -0.05539 7.15390 69 -0.05559 7.42391 70 -0.05576 7.69390 71 -0.05592 7.96389 72 -0.05605 8.23387 73 -0.05617 8.50385 74 -0.05627 8.77385 75 -0.05637 9.04387 76 -0.05646 9.31392 77 -0.05653 9.58399 78 -0.05660 9.85408 79 -0.05667 10.12418 80 -0.05673 10.39430 81 -0.05678 10.66441 82 -0.05682 10.93452 83 -0.05686 11.20462 -------------------------------------------------------------------------- Total number of points: 82 Total number of gradient calculations: 89 Total number of Hessian calculations: 83 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184392 -0.672232 -1.151519 2 1 0 0.670464 -1.449025 -1.675159 3 6 0 1.184386 0.672187 -1.151545 4 1 0 0.670452 1.448956 -1.675215 5 6 0 2.698194 0.000014 0.431370 6 8 0 2.081925 1.166126 -0.188871 7 8 0 2.081935 -1.166127 -0.188828 8 1 0 3.768013 0.000014 0.184849 9 1 0 2.445618 0.000032 1.498977 10 6 0 -1.749545 1.420528 0.294580 11 1 0 -1.747870 2.509394 0.314878 12 6 0 -2.387917 0.730878 -0.662696 13 1 0 -2.935557 1.222900 -1.463172 14 6 0 -2.387876 -0.730915 -0.662690 15 1 0 -2.935471 -1.222973 -1.463175 16 6 0 -1.749488 -1.420521 0.294605 17 1 0 -1.747753 -2.509387 0.314913 18 6 0 -0.984231 -0.771331 1.408288 19 1 0 0.067449 -1.135026 1.361072 20 1 0 -1.386480 -1.138051 2.375550 21 6 0 -0.984216 0.771389 1.408243 22 1 0 0.067466 1.135065 1.360920 23 1 0 -1.386378 1.138171 2.375517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068517 0.000000 3 C 1.344419 2.244511 0.000000 4 H 2.244511 2.897981 1.068517 0.000000 5 C 2.291081 3.263261 2.291081 3.263261 0.000000 6 O 2.260933 3.322693 1.405806 2.069170 1.457500 7 O 1.405806 2.069170 2.260933 3.322693 1.457500 8 H 2.985447 3.892834 2.985447 3.892834 1.097854 9 H 3.011273 3.914854 3.011273 3.914855 1.097078 10 C 3.883148 4.239181 3.355480 3.120463 4.671077 11 H 4.568503 5.047541 3.758171 3.306551 5.106667 12 C 3.868987 3.889827 3.606074 3.300674 5.253539 13 H 4.545617 4.493052 4.168253 3.619305 6.068270 14 C 3.606036 3.300639 3.868945 3.889784 5.253507 15 H 4.168179 3.619227 4.545544 4.492978 6.068211 16 C 3.355423 3.120409 3.883091 4.239128 4.671028 17 H 3.758063 3.306437 4.568408 5.047455 5.106574 18 C 3.356390 3.564398 3.652313 4.144350 3.887106 19 H 2.788342 3.111418 3.290412 4.032321 3.012222 20 H 4.389372 4.553677 4.725116 5.228028 4.664718 21 C 3.652299 4.144342 3.356366 3.564370 3.887087 22 H 3.290319 4.032233 2.788234 3.111308 3.012164 23 H 4.725083 5.228018 4.389321 4.553633 4.664638 6 7 8 9 10 6 O 0.000000 7 O 2.332253 0.000000 8 H 2.083837 2.083837 0.000000 9 H 2.083478 2.083478 1.864312 0.000000 10 C 3.870221 4.648087 5.698539 4.589965 0.000000 11 H 4.089677 5.332033 6.061259 5.028352 1.089056 12 C 4.515909 4.878807 6.256834 5.345094 1.341459 13 H 5.177083 5.701459 7.010655 6.263129 2.129641 14 C 4.878769 4.515880 6.256801 5.345069 2.439783 15 H 5.701395 5.177022 7.010590 6.263083 3.388838 16 C 4.648033 3.870171 5.698489 4.589924 2.841049 17 H 5.331943 4.089574 6.061162 5.028275 3.929968 18 C 3.963075 3.479657 4.967453 3.516687 2.574936 19 H 3.428664 2.541911 4.045490 2.638762 3.312058 20 H 4.890329 4.313552 5.715169 4.092504 3.317918 21 C 3.479628 3.963065 4.967433 3.516673 1.499118 22 H 2.541822 3.428598 4.045433 2.638743 2.126053 23 H 4.313467 4.890282 5.715083 4.092418 2.131177 11 12 13 14 15 11 H 0.000000 12 C 2.128010 0.000000 13 H 2.495422 1.087546 0.000000 14 C 3.444539 1.461794 2.181311 0.000000 15 H 4.301445 2.181311 2.445873 1.087546 0.000000 16 C 3.929968 2.439783 3.388837 1.341459 2.129641 17 H 5.018780 3.444539 4.301445 2.128010 2.495422 18 C 3.541446 2.918209 4.003737 2.502160 3.500945 19 H 4.203772 3.688639 4.749128 3.207419 4.123303 20 H 4.204857 3.704958 4.765451 3.224820 4.140338 21 C 2.190725 2.502160 3.500945 2.918209 4.003737 22 H 2.505679 3.207381 4.123271 3.688575 4.749051 23 H 2.501432 3.224858 4.140370 3.705022 4.765527 16 17 18 19 20 16 C 0.000000 17 H 1.089056 0.000000 18 C 1.499118 2.190724 0.000000 19 H 2.126057 2.505648 1.113792 0.000000 20 H 2.131173 2.501461 1.109903 1.772875 0.000000 21 C 2.574937 3.541447 1.542719 2.177761 2.177949 22 H 3.312004 4.203710 2.177763 2.270091 2.882792 23 H 3.317974 4.204921 2.177947 2.882731 2.276222 21 22 23 21 C 0.000000 22 H 1.113793 0.000000 23 H 1.109903 1.772874 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8378245 0.7600883 0.7220172 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18174 -1.07129 -1.07115 -0.97903 -0.95270 Alpha occ. eigenvalues -- -0.94970 -0.88642 -0.81324 -0.79716 -0.76062 Alpha occ. eigenvalues -- -0.65980 -0.63992 -0.63052 -0.58809 -0.58296 Alpha occ. eigenvalues -- -0.57702 -0.56699 -0.53416 -0.51168 -0.50738 Alpha occ. eigenvalues -- -0.49509 -0.48329 -0.47041 -0.46676 -0.45151 Alpha occ. eigenvalues -- -0.42719 -0.41684 -0.41450 -0.32217 -0.32198 Alpha virt. eigenvalues -- 0.02111 0.02989 0.04900 0.07073 0.07980 Alpha virt. eigenvalues -- 0.09950 0.14825 0.15193 0.15405 0.16902 Alpha virt. eigenvalues -- 0.17169 0.17298 0.18002 0.18275 0.20015 Alpha virt. eigenvalues -- 0.20455 0.20611 0.21050 0.21680 0.22089 Alpha virt. eigenvalues -- 0.22226 0.22972 0.23258 0.23805 0.24083 Alpha virt. eigenvalues -- 0.24224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.017693 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.808470 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.017695 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.808469 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.801832 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.403035 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.403034 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868042 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871036 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.120449 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867350 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177830 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859826 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.177830 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859826 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.120450 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867350 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.260976 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.851426 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862490 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.260978 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.851423 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862491 Mulliken charges: 1 1 C -0.017693 2 H 0.191530 3 C -0.017695 4 H 0.191531 5 C 0.198168 6 O -0.403035 7 O -0.403034 8 H 0.131958 9 H 0.128964 10 C -0.120449 11 H 0.132650 12 C -0.177830 13 H 0.140174 14 C -0.177830 15 H 0.140174 16 C -0.120450 17 H 0.132650 18 C -0.260976 19 H 0.148574 20 H 0.137510 21 C -0.260978 22 H 0.148577 23 H 0.137509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.173838 3 C 0.173836 5 C 0.459090 6 O -0.403035 7 O -0.403034 10 C 0.012200 12 C -0.037655 14 C -0.037655 16 C 0.012200 18 C 0.025108 21 C 0.025108 APT charges: 1 1 C -0.017693 2 H 0.191530 3 C -0.017695 4 H 0.191531 5 C 0.198168 6 O -0.403035 7 O -0.403034 8 H 0.131958 9 H 0.128964 10 C -0.120449 11 H 0.132650 12 C -0.177830 13 H 0.140174 14 C -0.177830 15 H 0.140174 16 C -0.120450 17 H 0.132650 18 C -0.260976 19 H 0.148574 20 H 0.137510 21 C -0.260978 22 H 0.148577 23 H 0.137509 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.173838 3 C 0.173836 5 C 0.459090 6 O -0.403035 7 O -0.403034 10 C 0.012200 12 C -0.037655 14 C -0.037655 16 C 0.012200 18 C 0.025108 21 C 0.025108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2637 Y= 0.0000 Z= 0.3788 Tot= 0.4615 N-N= 3.619575102689D+02 E-N=-6.478213013281D+02 KE=-3.714818617839D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.346 0.000 77.618 24.434 0.000 52.594 This type of calculation cannot be archived. ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 1 hours 38 minutes 1.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 11:52:52 2017.