Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4884. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60042 -0.70413 1.45246 C 0.99075 -1.35672 0.29087 C 0.99051 1.35668 0.29114 C 0.60026 0.70381 1.45259 H 0.13871 -1.24968 2.27016 H 0.13839 1.2491 2.27037 C -0.62252 -0.6997 -0.9558 H -0.29514 -1.41446 -1.6864 C -0.62251 0.69966 -0.95583 H -0.2951 1.41436 -1.68647 H 0.83605 2.43006 0.18915 H 0.83657 -2.43014 0.18877 C 2.08107 0.77144 -0.57406 H 2.01871 1.15741 -1.60832 H 3.05458 1.13692 -0.18204 C 2.08101 -0.77112 -0.57446 H 2.01813 -1.15654 -1.60891 H 3.05467 -1.13689 -0.18311 O -1.74924 -1.16425 -0.24382 O -1.74926 1.16426 -0.24395 C -2.40403 0.00003 0.32811 H -3.44958 0.00001 -0.00442 H -2.23772 0.00009 1.41329 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 0.600416 -0.704134 1.452456 2 6 0 0.990746 -1.356722 0.290872 3 6 0 0.990507 1.356679 0.291137 4 6 0 0.600256 0.703810 1.452588 5 1 0 0.138712 -1.249677 2.270163 6 1 0 0.138392 1.249098 2.270372 7 6 0 -0.622522 -0.699701 -0.955797 8 1 0 -0.295141 -1.414460 -1.686395 9 6 0 -0.622506 0.699655 -0.955828 10 1 0 -0.295099 1.414357 -1.686473 11 1 0 0.836047 2.430059 0.189151 12 1 0 0.836574 -2.430138 0.188771 13 6 0 2.081071 0.771439 -0.574061 14 1 0 2.018707 1.157408 -1.608317 15 1 0 3.054576 1.136921 -0.182042 16 6 0 2.081015 -0.771117 -0.574462 17 1 0 2.018133 -1.156536 -1.608906 18 1 0 3.054672 -1.136890 -0.183109 19 8 0 -1.749238 -1.164248 -0.243817 20 8 0 -1.749263 1.164261 -0.243954 21 6 0 -2.404027 0.000034 0.328107 22 1 0 -3.449577 0.000007 -0.004415 23 1 0 -2.237717 0.000094 1.413294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388346 0.000000 3 C 2.397453 2.713401 0.000000 4 C 1.407944 2.397469 1.388345 0.000000 5 H 1.086017 2.157548 3.381596 2.167386 0.000000 6 H 2.167387 3.381601 2.157555 1.086015 2.498775 7 C 2.700978 2.142077 2.895756 3.043903 3.359876 8 H 3.340505 2.359327 3.639057 3.891275 3.983683 9 C 3.044009 2.895778 2.142058 2.701043 3.845304 10 H 3.891378 3.638979 2.359460 3.340695 4.789597 11 H 3.387422 3.791304 1.089222 2.152163 4.284547 12 H 2.152152 1.089227 3.791327 3.387434 2.492527 13 C 2.911430 2.542830 1.510100 2.510915 3.993404 14 H 3.852949 3.314283 2.169062 3.403953 4.936704 15 H 3.476200 3.271284 2.128984 2.980484 4.495712 16 C 2.510987 1.510107 2.542830 2.911527 3.477564 17 H 3.403899 2.169045 3.313975 3.852792 4.311389 18 H 2.980893 2.129031 3.271632 3.476757 3.812360 19 O 2.934267 2.798294 3.761310 3.447833 3.145115 20 O 3.448144 3.761521 2.798158 2.934367 3.963878 21 C 3.284310 3.656044 3.655778 3.284125 3.434950 22 H 4.361276 4.652352 4.652124 4.361117 4.428457 23 H 2.924461 3.677466 3.677090 2.924184 2.818433 6 7 8 9 10 6 H 0.000000 7 C 3.845123 0.000000 8 H 4.789415 1.073234 0.000000 9 C 3.359943 1.399356 2.260615 0.000000 10 H 3.983949 2.260605 2.828817 1.073236 0.000000 11 H 2.492563 3.637819 4.424657 2.536267 2.414354 12 H 4.284542 2.536417 2.414255 3.637942 4.424632 13 C 3.477493 3.101514 3.414941 2.731342 2.701294 14 H 4.311406 3.294044 3.460418 2.758856 2.329341 15 H 3.811961 4.182455 4.471379 3.782972 3.682473 16 C 3.993511 2.731232 2.701185 3.101231 3.414496 17 H 4.936527 2.758316 2.328898 3.293164 3.459270 18 H 4.496354 3.782848 3.682141 4.182300 4.471010 19 O 3.963399 1.411456 2.063501 2.291423 3.293172 20 O 3.145199 2.291423 3.293161 1.411455 2.063493 21 C 3.434596 2.304734 3.241360 2.304729 3.241361 22 H 4.428138 3.063814 3.844508 3.063825 3.844533 23 H 2.817887 2.951467 3.922070 2.951446 3.922048 11 12 13 14 15 11 H 0.000000 12 H 4.860197 0.000000 13 C 2.209886 3.518633 0.000000 14 H 2.499843 4.182995 1.105688 0.000000 15 H 2.594583 4.216746 1.111291 1.762868 0.000000 16 C 3.518605 2.209866 1.542556 2.189052 2.177711 17 H 4.182583 2.499957 2.189053 2.313944 2.893113 18 H 4.217108 2.594368 2.177719 2.892792 2.273811 19 O 4.448618 2.911363 4.304325 4.631345 5.326896 20 O 2.910954 4.448990 3.864549 4.007385 4.804316 21 C 4.052457 4.052980 4.639513 4.964859 5.599028 22 H 4.930435 4.930924 5.613169 5.814999 6.605159 23 H 4.105031 4.105697 4.816273 5.346649 5.643212 16 17 18 19 20 16 C 0.000000 17 H 1.105702 0.000000 18 H 1.111285 1.762866 0.000000 19 O 3.864546 4.007070 4.804371 0.000000 20 O 4.304179 4.630601 5.326987 2.328509 0.000000 21 C 4.639494 4.964390 5.599226 1.453065 1.453064 22 H 5.613113 5.814451 6.605280 2.074598 2.074592 23 H 4.816367 5.346377 5.643635 2.083344 2.083349 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865075 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533501 1.0814128 0.9942675 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1404159659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615377329780E-02 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38880 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174438 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096688 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096639 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174500 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856689 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856687 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993854 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825325 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993882 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825323 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867944 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264562 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870735 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857817 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264547 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870738 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857825 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425868 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425873 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786553 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871903 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873672 Mulliken charges: 1 1 C -0.174438 2 C -0.096688 3 C -0.096639 4 C -0.174500 5 H 0.143311 6 H 0.143313 7 C 0.006146 8 H 0.174675 9 C 0.006118 10 H 0.174677 11 H 0.132060 12 H 0.132056 13 C -0.264562 14 H 0.129265 15 H 0.142183 16 C -0.264547 17 H 0.129262 18 H 0.142175 19 O -0.425868 20 O -0.425873 21 C 0.213447 22 H 0.128097 23 H 0.126328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031127 2 C 0.035368 3 C 0.035421 4 C -0.031186 7 C 0.180822 9 C 0.180796 13 C 0.006886 16 C 0.006890 19 O -0.425868 20 O -0.425873 21 C 0.467873 APT charges: 1 1 C -0.174438 2 C -0.096688 3 C -0.096639 4 C -0.174500 5 H 0.143311 6 H 0.143313 7 C 0.006146 8 H 0.174675 9 C 0.006118 10 H 0.174677 11 H 0.132060 12 H 0.132056 13 C -0.264562 14 H 0.129265 15 H 0.142183 16 C -0.264547 17 H 0.129262 18 H 0.142175 19 O -0.425868 20 O -0.425873 21 C 0.213447 22 H 0.128097 23 H 0.126328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031127 2 C 0.035368 3 C 0.035421 4 C -0.031186 7 C 0.180822 9 C 0.180796 13 C 0.006886 16 C 0.006890 19 O -0.425868 20 O -0.425873 21 C 0.467873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1534 Y= 0.0000 Z= -0.8205 Tot= 1.4154 N-N= 3.821404159659D+02 E-N=-6.880734568234D+02 KE=-3.752887854799D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.127 -0.003 83.076 0.857 0.000 68.592 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006308 -0.000015572 -0.000007095 2 6 0.000010280 0.000002906 0.000016478 3 6 0.000006112 -0.000000883 0.000010018 4 6 0.000001349 0.000013287 -0.000004073 5 1 -0.000000604 0.000000120 -0.000000481 6 1 -0.000000969 0.000000071 -0.000000618 7 6 -0.000011209 0.000013541 -0.000008969 8 1 -0.000002948 0.000001296 -0.000001968 9 6 -0.000006241 -0.000016249 -0.000006854 10 1 0.000000721 -0.000001952 0.000000799 11 1 0.000000241 0.000000356 -0.000000100 12 1 -0.000003087 0.000002594 -0.000002050 13 6 -0.000002207 0.000001470 0.000000326 14 1 -0.000001446 0.000001310 -0.000000096 15 1 0.000000296 0.000000698 -0.000000789 16 6 -0.000005132 -0.000003362 -0.000000401 17 1 0.000001708 -0.000000581 0.000003417 18 1 -0.000001118 0.000000029 0.000001564 19 8 0.000005485 0.000000392 -0.000001727 20 8 0.000001555 -0.000000058 0.000002259 21 6 0.000000657 0.000000671 0.000000167 22 1 0.000000113 -0.000000025 0.000000069 23 1 0.000000135 -0.000000059 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016478 RMS 0.000005307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639633 -0.709757 1.445230 2 6 0 1.040985 -1.360645 0.299464 3 6 0 1.040744 1.360605 0.299731 4 6 0 0.639471 0.709436 1.445364 5 1 0 0.165883 -1.247119 2.261691 6 1 0 0.165559 1.246540 2.261897 7 6 0 -0.597421 -0.692667 -0.971385 8 1 0 -0.242650 -1.421244 -1.674741 9 6 0 -0.597405 0.692624 -0.971419 10 1 0 -0.242612 1.421143 -1.674825 11 1 0 0.875414 2.431129 0.185065 12 1 0 0.875946 -2.431207 0.184687 13 6 0 2.118184 0.771330 -0.578189 14 1 0 2.052707 1.157813 -1.611753 15 1 0 3.093982 1.136065 -0.189336 16 6 0 2.118128 -0.771005 -0.578589 17 1 0 2.052131 -1.156939 -1.612340 18 1 0 3.094075 -1.136031 -0.190402 19 8 0 -1.711475 -1.164656 -0.247266 20 8 0 -1.711499 1.164673 -0.247403 21 6 0 -2.367049 0.000036 0.324445 22 1 0 -3.412585 0.000009 -0.007921 23 1 0 -2.200049 0.000096 1.409502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377505 0.000000 3 C 2.399887 2.721251 0.000000 4 C 1.419193 2.399904 1.377503 0.000000 5 H 1.086188 2.151517 3.378593 2.172276 0.000000 6 H 2.172277 3.378599 2.151524 1.086186 2.493659 7 C 2.714889 2.178445 2.918090 3.055564 3.367912 8 H 3.319467 2.355605 3.644767 3.879818 3.961403 9 C 3.055671 2.918112 2.178429 2.714956 3.846844 10 H 3.879927 3.644693 2.355746 3.319665 4.773117 11 H 3.392458 3.797111 1.089267 2.146683 4.283143 12 H 2.146673 1.089272 3.797135 3.392472 2.494032 13 C 2.911006 2.544789 1.509592 2.507028 3.993812 14 H 3.850941 3.319483 2.172319 3.397682 4.934306 15 H 3.478892 3.269141 2.122590 2.979744 4.501206 16 C 2.507099 1.509599 2.544792 2.911102 3.479243 17 H 3.397626 2.172304 3.319180 3.850781 4.309777 18 H 2.980149 2.122639 3.269494 3.479448 3.820917 19 O 2.932437 2.813070 3.775032 3.450242 3.134668 20 O 3.450553 3.775244 2.812933 2.932535 3.954347 21 C 3.286350 3.669710 3.669443 3.286164 3.424041 22 H 4.363014 4.666922 4.666693 4.362853 4.417228 23 H 2.927278 3.686204 3.685827 2.926999 2.807027 6 7 8 9 10 6 H 0.000000 7 C 3.846658 0.000000 8 H 4.772927 1.073031 0.000000 9 C 3.367977 1.385291 2.255870 0.000000 10 H 3.961675 2.255862 2.842387 1.073032 0.000000 11 H 2.494068 3.642076 4.421506 2.555200 2.393583 12 H 4.283139 2.555353 2.393482 3.642206 4.421488 13 C 3.479175 3.110048 3.403431 2.745040 2.682951 14 H 4.309799 3.295076 3.453139 2.765777 2.311236 15 H 3.820524 4.193127 4.458629 3.799293 3.663442 16 C 3.993917 2.744927 2.682840 3.109765 3.402990 17 H 4.934124 2.765230 2.310795 3.294193 3.451994 18 H 4.501846 3.799164 3.663106 4.192969 4.458265 19 O 3.953863 1.410049 2.064211 2.283646 3.298764 20 O 3.134747 2.283645 3.298754 1.410048 2.064204 21 C 3.423682 2.300130 3.244973 2.300127 3.244974 22 H 4.416904 3.055031 3.853146 3.055043 3.853170 23 H 2.806475 2.952450 3.919716 2.952431 3.919695 11 12 13 14 15 11 H 0.000000 12 H 4.862335 0.000000 13 C 2.209517 3.518718 0.000000 14 H 2.497179 4.182467 1.105401 0.000000 15 H 2.596036 4.217228 1.111944 1.762952 0.000000 16 C 3.518687 2.209497 1.542334 2.189074 2.177321 17 H 4.182052 2.497294 2.189076 2.314753 2.892795 18 H 4.217589 2.595818 2.177330 2.892474 2.272096 19 O 4.450683 2.912985 4.303933 4.628689 5.328142 20 O 2.912570 4.451059 3.864015 4.003842 4.805917 21 C 4.055022 4.055550 4.639715 4.962213 5.601552 22 H 4.933004 4.933499 5.613337 5.812247 6.607492 23 H 4.107024 4.107693 4.815896 5.343616 5.645659 16 17 18 19 20 16 C 0.000000 17 H 1.105414 0.000000 18 H 1.111938 1.762949 0.000000 19 O 3.864013 4.003526 4.805972 0.000000 20 O 4.303786 4.627943 5.328230 2.329329 0.000000 21 C 4.639696 4.961742 5.601748 1.453663 1.453663 22 H 5.613280 5.811697 6.607610 2.075453 2.075448 23 H 4.815989 5.343341 5.646080 2.083323 2.083328 21 22 23 21 C 0.000000 22 H 1.097094 0.000000 23 H 1.097833 1.865298 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491130 1.0783655 0.9917245 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9756346525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.071571 0.000003 -0.007557 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710977957459E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.00D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552780 -0.002559114 -0.000945565 2 6 0.008166551 -0.003126796 0.007041978 3 6 0.008161200 0.003129167 0.007037429 4 6 0.000546887 0.002556727 -0.000941779 5 1 -0.000527898 0.000159392 -0.000256239 6 1 -0.000528459 -0.000159350 -0.000256534 7 6 -0.007929809 0.002548139 -0.007697922 8 1 0.000596721 -0.000102904 0.000965243 9 6 -0.007925155 -0.002551096 -0.007697708 10 1 0.000600240 0.000102313 0.000967672 11 1 0.000200904 0.000070905 0.000083895 12 1 0.000197809 -0.000068112 0.000082049 13 6 -0.000332235 -0.000035794 0.000157345 14 1 -0.000265169 0.000027372 0.000064207 15 1 0.000121502 -0.000066813 -0.000233793 16 6 -0.000335635 0.000033697 0.000157007 17 1 -0.000262146 -0.000026729 0.000067892 18 1 0.000119903 0.000067584 -0.000231428 19 8 -0.000224868 -0.000322954 0.000610859 20 8 -0.000228033 0.000323729 0.000614984 21 6 -0.000644743 0.000000685 0.000357900 22 1 -0.000044744 0.000000004 0.000032413 23 1 -0.000015604 -0.000000052 0.000020096 ------------------------------------------------------------------- Cartesian Forces: Max 0.008166551 RMS 0.002772239 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 = 0.000019549 at pt 19 Maximum DWI gradient std dev = 0.030154048 at pt 22 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.25778 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640701 -0.714276 1.443277 2 6 0 1.054249 -1.365469 0.311519 3 6 0 1.054003 1.365432 0.311786 4 6 0 0.640531 0.713955 1.443410 5 1 0 0.155443 -1.244666 2.257567 6 1 0 0.155105 1.244084 2.257768 7 6 0 -0.610627 -0.687576 -0.983830 8 1 0 -0.230261 -1.427068 -1.660452 9 6 0 -0.610602 0.687528 -0.983857 10 1 0 -0.230169 1.426969 -1.660498 11 1 0 0.880082 2.433330 0.187269 12 1 0 0.880565 -2.433391 0.186860 13 6 0 2.117809 0.771284 -0.577900 14 1 0 2.047468 1.158107 -1.610819 15 1 0 3.096809 1.134804 -0.194316 16 6 0 2.117753 -0.770960 -0.578292 17 1 0 2.046943 -1.157250 -1.611382 18 1 0 3.096888 -1.134752 -0.195327 19 8 0 -1.711873 -1.165087 -0.246508 20 8 0 -1.711898 1.165104 -0.246641 21 6 0 -2.368078 0.000036 0.325015 22 1 0 -3.413596 0.000010 -0.007247 23 1 0 -2.200371 0.000093 1.409928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369653 0.000000 3 C 2.403389 2.730901 0.000000 4 C 1.428231 2.403402 1.369655 0.000000 5 H 1.086212 2.146986 3.377290 2.175858 0.000000 6 H 2.175862 3.377293 2.146995 1.086210 2.488750 7 C 2.730820 2.215689 2.943545 3.069393 3.376961 8 H 3.301481 2.354237 3.652002 3.869912 3.941182 9 C 3.069494 2.943556 2.215662 2.730872 3.850588 10 H 3.869983 3.651889 2.354314 3.301629 4.757895 11 H 3.397394 3.804819 1.089109 2.142785 4.282393 12 H 2.142772 1.089111 3.804832 3.397399 2.495335 13 C 2.910995 2.547143 1.508720 2.504263 3.994347 14 H 3.848677 3.324200 2.174021 3.391911 4.931277 15 H 3.483285 3.267918 2.117164 2.982040 4.508353 16 C 2.504323 1.508723 2.547150 2.911089 3.480971 17 H 3.391856 2.174016 3.323918 3.848527 4.307457 18 H 2.982395 2.117192 3.268251 3.483801 3.831563 19 O 2.931417 2.828953 3.790158 3.452597 3.124675 20 O 3.452914 3.790371 2.828813 2.931506 3.945252 21 C 3.288389 3.684713 3.684444 3.288193 3.413532 22 H 4.364808 4.682711 4.682479 4.364638 4.406432 23 H 2.929697 3.696459 3.696082 2.929410 2.796028 6 7 8 9 10 6 H 0.000000 7 C 3.850404 0.000000 8 H 4.757731 1.072075 0.000000 9 C 3.377010 1.375104 2.252544 0.000000 10 H 3.941407 2.252538 2.854037 1.072075 0.000000 11 H 2.495368 3.651539 4.421494 2.577111 2.379005 12 H 4.282379 2.577215 2.378904 3.651615 4.421407 13 C 3.480913 3.120483 3.393833 2.759718 2.667385 14 H 4.307481 3.296230 3.445816 2.771257 2.293989 15 H 3.831224 4.205886 4.447711 3.816848 3.647442 16 C 3.994449 2.759614 2.667343 3.120191 3.393346 17 H 4.931103 2.770757 2.293659 3.295382 3.444683 18 H 4.508949 3.816723 3.647186 4.205707 4.447297 19 O 3.944758 1.408689 2.064714 2.277864 3.303570 20 O 3.124740 2.277865 3.303553 1.408694 2.064724 21 C 3.413158 2.296632 3.247917 2.296631 3.247931 22 H 4.406092 3.046822 3.860474 3.046838 3.860526 23 H 2.795464 2.954700 3.917314 2.954681 3.917294 11 12 13 14 15 11 H 0.000000 12 H 4.866721 0.000000 13 C 2.209038 3.519314 0.000000 14 H 2.494414 4.182364 1.105216 0.000000 15 H 2.597240 4.217706 1.112531 1.762992 0.000000 16 C 3.519287 2.209020 1.542244 2.189144 2.176677 17 H 4.181982 2.494524 2.189144 2.315357 2.892024 18 H 4.218035 2.597041 2.176679 2.891730 2.269556 19 O 4.455895 2.918413 4.304163 4.625065 5.330633 20 O 2.918054 4.456226 3.864128 3.999233 4.809087 21 C 4.060842 4.061322 4.640394 4.958390 5.605568 22 H 4.939085 4.939528 5.613996 5.808257 6.611212 23 H 4.111537 4.112165 4.815898 5.339480 5.649893 16 17 18 19 20 16 C 0.000000 17 H 1.105219 0.000000 18 H 1.112526 1.762982 0.000000 19 O 3.864123 3.998955 4.809130 0.000000 20 O 4.304017 4.624363 5.330703 2.330191 0.000000 21 C 4.640374 4.957959 5.605743 1.454220 1.454217 22 H 5.613938 5.807753 6.611314 2.076188 2.076182 23 H 4.815987 5.339236 5.650281 2.083280 2.083285 21 22 23 21 C 0.000000 22 H 1.097044 0.000000 23 H 1.097799 1.865556 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432051 1.0746489 0.9886735 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7311241592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000081 0.000000 0.000199 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.943432403409E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.44D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.68D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000815658 -0.003501803 -0.001256926 2 6 0.012848770 -0.004903565 0.010916002 3 6 0.012848272 0.004904511 0.010919870 4 6 0.000812948 0.003501803 -0.001257203 5 1 -0.000811828 0.000217737 -0.000355425 6 1 -0.000812369 -0.000218026 -0.000355802 7 6 -0.012481560 0.003634070 -0.012137341 8 1 0.000830480 -0.000273341 0.001216953 9 6 -0.012479208 -0.003634749 -0.012137028 10 1 0.000830730 0.000272890 0.001217919 11 1 0.000467866 0.000197800 0.000240935 12 1 0.000467539 -0.000197476 0.000240590 13 6 -0.000218396 -0.000012608 0.000396046 14 1 -0.000462764 0.000024415 0.000099071 15 1 0.000251386 -0.000118991 -0.000451501 16 6 -0.000216878 0.000012606 0.000400796 17 1 -0.000461805 -0.000025155 0.000099731 18 1 0.000251194 0.000119594 -0.000450063 19 8 -0.000650786 -0.000535239 0.000984498 20 8 -0.000648627 0.000535552 0.000986056 21 6 -0.001064805 -0.000000023 0.000591330 22 1 -0.000083953 0.000000091 0.000057877 23 1 -0.000031861 -0.000000096 0.000033617 ------------------------------------------------------------------- Cartesian Forces: Max 0.012848770 RMS 0.004326045 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 = 0.000015881 at pt 45 Maximum DWI gradient std dev = 0.018949646 at pt 24 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51554 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641587 -0.717937 1.441942 2 6 0 1.067907 -1.370612 0.323187 3 6 0 1.067662 1.370576 0.323458 4 6 0 0.641415 0.717615 1.442076 5 1 0 0.145210 -1.242252 2.253549 6 1 0 0.144867 1.241667 2.253746 7 6 0 -0.623991 -0.683618 -0.996712 8 1 0 -0.219944 -1.432238 -1.647830 9 6 0 -0.623965 0.683569 -0.996740 10 1 0 -0.219849 1.432138 -1.647872 11 1 0 0.887040 2.436274 0.191118 12 1 0 0.887521 -2.436334 0.190707 13 6 0 2.117754 0.771287 -0.577402 14 1 0 2.041312 1.158296 -1.609696 15 1 0 3.100510 1.133296 -0.200555 16 6 0 2.117699 -0.770963 -0.577789 17 1 0 2.040797 -1.157445 -1.610250 18 1 0 3.100585 -1.133237 -0.201552 19 8 0 -1.712525 -1.165526 -0.245714 20 8 0 -1.712548 1.165543 -0.245846 21 6 0 -2.369233 0.000036 0.325651 22 1 0 -3.414762 0.000011 -0.006470 23 1 0 -2.200814 0.000092 1.410404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363579 0.000000 3 C 2.407163 2.741188 0.000000 4 C 1.435551 2.407176 1.363580 0.000000 5 H 1.086279 2.143396 3.376839 2.178482 0.000000 6 H 2.178486 3.376842 2.143403 1.086277 2.483919 7 C 2.747708 2.253134 2.970564 3.084217 3.386435 8 H 3.286207 2.355263 3.660556 3.861519 3.923034 9 C 3.084317 2.970571 2.253110 2.747757 3.855489 10 H 3.861586 3.660436 2.355337 3.286350 4.744125 11 H 3.402037 3.813468 1.088968 2.139864 4.281996 12 H 2.139851 1.088969 3.813481 3.402041 2.496433 13 C 2.911118 2.549700 1.507777 2.502149 3.994941 14 H 3.846033 3.328502 2.174889 3.386329 4.927727 15 H 3.488718 3.267312 2.112667 2.986331 4.516597 16 C 2.502206 1.507780 2.549709 2.911208 3.482715 17 H 3.386271 2.174887 3.328230 3.845883 4.304577 18 H 2.986674 2.112695 3.267643 3.489224 3.843650 19 O 2.930932 2.845437 3.805944 3.454835 3.115026 20 O 3.455152 3.806154 2.845296 2.931017 3.936460 21 C 3.290385 3.700353 3.700085 3.290187 3.403307 22 H 4.366614 4.699106 4.698875 4.366442 4.395942 23 H 2.931860 3.707480 3.707103 2.931571 2.785344 6 7 8 9 10 6 H 0.000000 7 C 3.855300 0.000000 8 H 4.743959 1.071280 0.000000 9 C 3.386478 1.367186 2.250287 0.000000 10 H 3.923253 2.250281 2.864376 1.071279 0.000000 11 H 2.496466 3.664408 4.424086 2.601177 2.369679 12 H 4.281980 2.601278 2.369579 3.664480 4.423993 13 C 3.482662 3.132050 3.386174 2.774989 2.654622 14 H 4.304607 3.297307 3.438837 2.775749 2.278003 15 H 3.843327 4.219827 4.438691 3.835085 3.634393 16 C 3.995039 2.774886 2.654590 3.131758 3.385685 17 H 4.927551 2.775254 2.277690 3.296465 3.437714 18 H 4.517181 3.834959 3.634149 4.219642 4.438273 19 O 3.935960 1.407529 2.065154 2.273357 3.307867 20 O 3.115083 2.273357 3.307853 1.407535 2.065164 21 C 3.402925 2.293883 3.250459 2.293882 3.250472 22 H 4.395593 3.039133 3.866815 3.039150 3.866867 23 H 2.784772 2.957707 3.915125 2.957690 3.915103 11 12 13 14 15 11 H 0.000000 12 H 4.872608 0.000000 13 C 2.208498 3.520270 0.000000 14 H 2.491687 4.182588 1.105102 0.000000 15 H 2.598193 4.218134 1.113046 1.763009 0.000000 16 C 3.520243 2.208480 1.542251 2.189225 2.175873 17 H 4.182213 2.491796 2.189226 2.315741 2.890973 18 H 4.218457 2.597996 2.175875 2.890683 2.266532 19 O 4.463354 2.926714 4.304916 4.620810 5.334034 20 O 2.926355 4.463682 3.864787 3.993946 4.813378 21 C 4.068989 4.069467 4.641486 4.953791 5.610638 22 H 4.947719 4.948161 5.615119 5.803508 6.615948 23 H 4.117826 4.118452 4.816237 5.334611 5.655384 16 17 18 19 20 16 C 0.000000 17 H 1.105106 0.000000 18 H 1.113042 1.763000 0.000000 19 O 3.864786 3.993676 4.813421 0.000000 20 O 4.304769 4.620116 5.334098 2.331068 0.000000 21 C 4.641466 4.953367 5.610808 1.454737 1.454734 22 H 5.615063 5.803011 6.616045 2.076854 2.076848 23 H 4.816326 5.334370 5.655764 2.083222 2.083229 21 22 23 21 C 0.000000 22 H 1.097012 0.000000 23 H 1.097749 1.865797 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365107 1.0705002 0.9853258 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4383961285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124596378857E-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=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000803555 -0.003333447 -0.000938084 2 6 0.015278213 -0.005901656 0.012420826 3 6 0.015277644 0.005903059 0.012424963 4 6 0.000801075 0.003333011 -0.000937918 5 1 -0.000915793 0.000234934 -0.000388643 6 1 -0.000916335 -0.000235237 -0.000389039 7 6 -0.014689865 0.003234572 -0.014503216 8 1 0.000758918 -0.000307555 0.001161898 9 6 -0.014688431 -0.003235803 -0.014503697 10 1 0.000759170 0.000307487 0.001162163 11 1 0.000776905 0.000312061 0.000450023 12 1 0.000776807 -0.000311973 0.000449733 13 6 0.000157109 0.000043298 0.000696872 14 1 -0.000623653 0.000012242 0.000129169 15 1 0.000375755 -0.000156325 -0.000650534 16 6 0.000158389 -0.000043277 0.000701526 17 1 -0.000622855 -0.000012914 0.000130040 18 1 0.000375388 0.000157015 -0.000649292 19 8 -0.001160555 -0.000630102 0.001177591 20 8 -0.001157953 0.000630582 0.001179431 21 6 -0.001361093 -0.000000012 0.000753605 22 1 -0.000114045 0.000000113 0.000078272 23 1 -0.000048349 -0.000000073 0.000044310 ------------------------------------------------------------------- Cartesian Forces: Max 0.015278213 RMS 0.005055157 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 = 0.000010545 at pt 45 Maximum DWI gradient std dev = 0.010359215 at pt 47 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.77331 # 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 0.642316 -0.720828 1.441147 2 6 0 1.081845 -1.375923 0.334500 3 6 0 1.081599 1.375889 0.334775 4 6 0 0.642142 0.720506 1.441280 5 1 0 0.135410 -1.239962 2.249704 6 1 0 0.135061 1.239374 2.249897 7 6 0 -0.637448 -0.680703 -1.009934 8 1 0 -0.212275 -1.436642 -1.637571 9 6 0 -0.637421 0.680653 -1.009963 10 1 0 -0.212178 1.436541 -1.637611 11 1 0 0.896638 2.439993 0.196888 12 1 0 0.897118 -2.440052 0.196473 13 6 0 2.118090 0.771341 -0.576678 14 1 0 2.034181 1.158321 -1.608369 15 1 0 3.105105 1.131638 -0.208156 16 6 0 2.118036 -0.771017 -0.577062 17 1 0 2.033673 -1.157477 -1.608914 18 1 0 3.105177 -1.131571 -0.209141 19 8 0 -1.713457 -1.165957 -0.244912 20 8 0 -1.713478 1.165975 -0.245043 21 6 0 -2.370510 0.000036 0.326352 22 1 0 -3.416098 0.000012 -0.005554 23 1 0 -2.201376 0.000091 1.410930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359045 0.000000 3 C 2.411068 2.751812 0.000000 4 C 1.441334 2.411082 1.359045 0.000000 5 H 1.086379 2.140615 3.377115 2.180312 0.000000 6 H 2.180315 3.377117 2.140622 1.086377 2.479335 7 C 2.765357 2.290590 2.998823 3.099869 3.396369 8 H 3.274327 2.359554 3.670775 3.855209 3.907745 9 C 3.099970 2.998827 2.290568 2.765404 3.861536 10 H 3.855275 3.670650 2.359628 3.274468 4.732410 11 H 3.406413 3.822886 1.088826 2.137737 4.282008 12 H 2.137725 1.088828 3.822900 3.406418 2.497233 13 C 2.911373 2.552409 1.506830 2.500633 3.995597 14 H 3.842920 3.332278 2.174984 3.380801 4.923598 15 H 3.495305 3.267402 2.109267 2.992634 4.525997 16 C 2.500686 1.506833 2.552421 2.911461 3.484440 17 H 3.380740 2.174983 3.332014 3.842768 4.301063 18 H 2.992965 2.109294 3.267731 3.495801 3.857095 19 O 2.930973 2.862432 3.822219 3.456998 3.105945 20 O 3.457315 3.822427 2.862291 2.931053 3.928191 21 C 3.292345 3.716462 3.716194 3.292144 3.393599 22 H 4.368441 4.715965 4.715733 4.368266 4.385993 23 H 2.933806 3.719094 3.718717 2.933515 2.775219 6 7 8 9 10 6 H 0.000000 7 C 3.861342 0.000000 8 H 4.732241 1.070580 0.000000 9 C 3.396407 1.361356 2.248906 0.000000 10 H 3.907962 2.248901 2.873183 1.070579 0.000000 11 H 2.497265 3.680840 4.429811 2.627756 2.366807 12 H 4.281992 2.627855 2.366707 3.680910 4.429715 13 C 3.484391 3.144699 3.381018 2.790842 2.645414 14 H 4.301098 3.298141 3.432382 2.779157 2.263711 15 H 3.856785 4.234871 4.432189 3.853931 3.625007 16 C 3.995692 2.790739 2.645389 3.144406 3.380528 17 H 4.923418 2.778664 2.263412 3.297303 3.431268 18 H 4.526570 3.853802 3.624771 4.234679 4.431768 19 O 3.927685 1.406601 2.065506 2.270050 3.311563 20 O 3.105995 2.270049 3.311549 1.406606 2.065516 21 C 3.393209 2.291849 3.252540 2.291850 3.252552 22 H 4.385636 3.032004 3.871941 3.032021 3.871993 23 H 2.774639 2.961408 3.913321 2.961392 3.913298 11 12 13 14 15 11 H 0.000000 12 H 4.880046 0.000000 13 C 2.207884 3.521588 0.000000 14 H 2.489105 4.183140 1.105071 0.000000 15 H 2.598689 4.218519 1.113473 1.763005 0.000000 16 C 3.521562 2.207867 1.542358 2.189285 2.174969 17 H 4.182770 2.489212 2.189287 2.315798 2.889661 18 H 4.218836 2.598493 2.174971 2.889373 2.263209 19 O 4.473328 2.938238 4.306268 4.615850 5.338430 20 O 2.937878 4.473654 3.866087 3.987940 4.818847 21 C 4.079756 4.080232 4.643049 4.948341 5.616813 22 H 4.959251 4.959693 5.616793 5.797951 6.621760 23 H 4.126101 4.126726 4.816970 5.328941 5.662206 16 17 18 19 20 16 C 0.000000 17 H 1.105074 0.000000 18 H 1.113469 1.762997 0.000000 19 O 3.866088 3.987675 4.818889 0.000000 20 O 4.306120 4.615161 5.338487 2.331932 0.000000 21 C 4.643030 4.947921 5.616977 1.455199 1.455196 22 H 5.616737 5.797460 6.621854 2.077441 2.077435 23 H 4.817057 5.328702 5.662578 2.083158 2.083165 21 22 23 21 C 0.000000 22 H 1.097003 0.000000 23 H 1.097687 1.866006 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291709 1.0659291 0.9816983 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0991748818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157737131983E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.65D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.84D-09 Max=6.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000713673 -0.002770282 -0.000528691 2 6 0.016170752 -0.006189383 0.012697296 3 6 0.016170138 0.006190771 0.012701456 4 6 0.000711573 0.002769591 -0.000528585 5 1 -0.000907459 0.000226842 -0.000383400 6 1 -0.000907960 -0.000227149 -0.000383786 7 6 -0.015439191 0.002472889 -0.015416905 8 1 0.000543129 -0.000282164 0.000936563 9 6 -0.015438341 -0.002474221 -0.015418000 10 1 0.000543227 0.000282049 0.000936644 11 1 0.001065616 0.000401196 0.000657028 12 1 0.001065680 -0.000401120 0.000656765 13 6 0.000635684 0.000098900 0.000974875 14 1 -0.000739963 -0.000007057 0.000155491 15 1 0.000469246 -0.000171090 -0.000807405 16 6 0.000636734 -0.000098704 0.000979404 17 1 -0.000739312 0.000006415 0.000156421 18 1 0.000468827 0.000171829 -0.000806316 19 8 -0.001639672 -0.000633700 0.001210142 20 8 -0.001636754 0.000634303 0.001212128 21 6 -0.001548651 0.000000018 0.000850744 22 1 -0.000136465 0.000000127 0.000096812 23 1 -0.000060511 -0.000000060 0.000051320 ------------------------------------------------------------------- Cartesian Forces: Max 0.016170752 RMS 0.005287888 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 = 0.000006423 at pt 34 Maximum DWI gradient std dev = 0.007216946 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03110 # 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 0.642932 -0.723090 1.440743 2 6 0 1.095925 -1.381208 0.345529 3 6 0 1.095678 1.381175 0.345808 4 6 0 0.642756 0.722767 1.440877 5 1 0 0.126217 -1.237836 2.246059 6 1 0 0.125863 1.237245 2.246248 7 6 0 -0.650938 -0.678593 -1.023343 8 1 0 -0.207393 -1.440272 -1.629948 9 6 0 -0.650911 0.678542 -1.023373 10 1 0 -0.207295 1.440170 -1.629988 11 1 0 0.908870 2.444386 0.204591 12 1 0 0.909352 -2.444444 0.204174 13 6 0 2.118839 0.771434 -0.575741 14 1 0 2.026143 1.158150 -1.606822 15 1 0 3.110461 1.129973 -0.217013 16 6 0 2.118786 -0.771110 -0.576121 17 1 0 2.025641 -1.157313 -1.607357 18 1 0 3.110528 -1.129899 -0.217987 19 8 0 -1.714665 -1.166362 -0.244143 20 8 0 -1.714684 1.166380 -0.244272 21 6 0 -2.371899 0.000036 0.327109 22 1 0 -3.417607 0.000013 -0.004463 23 1 0 -2.202025 0.000090 1.411501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355660 0.000000 3 C 2.414910 2.762383 0.000000 4 C 1.445857 2.414924 1.355660 0.000000 5 H 1.086505 2.138435 3.377873 2.181536 0.000000 6 H 2.181539 3.377876 2.138441 1.086503 2.475081 7 C 2.783487 2.327877 3.027852 3.116061 3.406716 8 H 3.265968 2.367411 3.682685 3.851163 3.895601 9 C 3.116162 3.027854 2.327858 2.783533 3.868542 10 H 3.851229 3.682556 2.367486 3.266108 4.722996 11 H 3.410528 3.832757 1.088696 2.136163 4.282394 12 H 2.136151 1.088697 3.832772 3.410533 2.497699 13 C 2.911719 2.555183 1.505953 2.499587 3.996281 14 H 3.839269 3.335464 2.174459 3.375172 4.918858 15 H 3.502955 3.268156 2.106946 3.000664 4.536404 16 C 2.499637 1.505956 2.555197 2.911805 3.486095 17 H 3.375106 2.174458 3.335206 3.839114 4.296872 18 H 3.000984 2.106973 3.268482 3.503441 3.871600 19 O 2.931483 2.879806 3.838751 3.459123 3.097590 20 O 3.459440 3.838957 2.879664 2.931560 3.920576 21 C 3.294283 3.732824 3.732557 3.294080 3.384565 22 H 4.370295 4.733100 4.732868 4.370118 4.376736 23 H 2.935579 3.731052 3.730675 2.935286 2.765802 6 7 8 9 10 6 H 0.000000 7 C 3.868344 0.000000 8 H 4.722822 1.069979 0.000000 9 C 3.406750 1.357135 2.248113 0.000000 10 H 3.895816 2.248109 2.880441 1.069978 0.000000 11 H 2.497730 3.700517 4.438710 2.656881 2.370645 12 H 4.282377 2.656978 2.370545 3.700585 4.438612 13 C 3.486051 3.158258 3.378513 2.807226 2.639989 14 H 4.296914 3.298612 3.426516 2.781556 2.251293 15 H 3.871303 4.250789 4.428397 3.873232 3.619424 16 C 3.996372 2.807123 2.639969 3.157965 3.378024 17 H 4.918672 2.781065 2.251004 3.297777 3.425410 18 H 4.536965 3.873100 3.619194 4.250592 4.427974 19 O 3.920065 1.405911 2.065757 2.267695 3.314625 20 O 3.097632 2.267693 3.314613 1.405915 2.065767 21 C 3.384168 2.290407 3.254174 2.290409 3.254186 22 H 4.376371 3.025406 3.875835 3.025424 3.875885 23 H 2.765215 2.965627 3.911982 2.965613 3.911960 11 12 13 14 15 11 H 0.000000 12 H 4.888830 0.000000 13 C 2.207195 3.523209 0.000000 14 H 2.486749 4.183971 1.105111 0.000000 15 H 2.598545 4.218855 1.113801 1.762983 0.000000 16 C 3.523183 2.207179 1.542544 2.189285 2.174050 17 H 4.183607 2.486856 2.189288 2.315462 2.888177 18 H 4.219169 2.598351 2.174052 2.887892 2.259872 19 O 4.485733 2.952955 4.308220 4.610194 5.343756 20 O 2.952594 4.486058 3.868042 3.981256 4.825360 21 C 4.093080 4.093556 4.645096 4.942074 5.623976 22 H 4.973637 4.974081 5.619047 5.791654 6.628550 23 H 4.136288 4.136913 4.818087 5.322478 5.670203 16 17 18 19 20 16 C 0.000000 17 H 1.105114 0.000000 18 H 1.113797 1.762975 0.000000 19 O 3.868045 3.980995 4.825402 0.000000 20 O 4.308071 4.609510 5.343806 2.332742 0.000000 21 C 4.645077 4.941657 5.624135 1.455600 1.455598 22 H 5.618992 5.791168 6.628639 2.077954 2.077948 23 H 4.818173 5.322240 5.670566 2.083095 2.083102 21 22 23 21 C 0.000000 22 H 1.097017 0.000000 23 H 1.097616 1.866171 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214431 1.0609920 0.9778445 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7224450731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191398012767E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.45D-08 Max=2.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.47D-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 0.000621052 -0.002158373 -0.000196668 2 6 0.016117916 -0.005979496 0.012349456 3 6 0.016117257 0.005980740 0.012353318 4 6 0.000619308 0.002157490 -0.000196671 5 1 -0.000835192 0.000205004 -0.000356679 6 1 -0.000835626 -0.000205298 -0.000357049 7 6 -0.015342400 0.001756284 -0.015393510 8 1 0.000282818 -0.000231967 0.000647465 9 6 -0.015341920 -0.001757713 -0.015394899 10 1 0.000282822 0.000231818 0.000647421 11 1 0.001303619 0.000457378 0.000833803 12 1 0.001303774 -0.000457284 0.000833542 13 6 0.001111005 0.000137501 0.001196295 14 1 -0.000813889 -0.000028638 0.000178425 15 1 0.000525619 -0.000164000 -0.000914348 16 6 0.001111825 -0.000137116 0.001200632 17 1 -0.000813348 0.000028042 0.000179383 18 1 0.000525164 0.000164776 -0.000913392 19 8 -0.002035523 -0.000570754 0.001115903 20 8 -0.002032501 0.000571444 0.001118035 21 6 -0.001653340 0.000000085 0.000900032 22 1 -0.000152416 0.000000129 0.000114554 23 1 -0.000066024 -0.000000051 0.000054952 ------------------------------------------------------------------- Cartesian Forces: Max 0.016117916 RMS 0.005232778 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 = 0.000003880 at pt 34 Maximum DWI gradient std dev = 0.005227719 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.28890 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643477 -0.724854 1.440613 2 6 0 1.110050 -1.386309 0.356331 3 6 0 1.109803 1.386277 0.356613 4 6 0 0.643300 0.724530 1.440747 5 1 0 0.117767 -1.235905 2.242647 6 1 0 0.117409 1.235310 2.242832 7 6 0 -0.664432 -0.677075 -1.036804 8 1 0 -0.205255 -1.443169 -1.625041 9 6 0 -0.664404 0.677022 -1.036835 10 1 0 -0.205158 1.443066 -1.625082 11 1 0 0.923622 2.449315 0.214145 12 1 0 0.924105 -2.449372 0.213725 13 6 0 2.120003 0.771553 -0.574608 14 1 0 2.017305 1.157768 -1.605036 15 1 0 3.116412 1.128440 -0.226960 16 6 0 2.119951 -0.771228 -0.574984 17 1 0 2.016808 -1.156937 -1.605561 18 1 0 3.116474 -1.128357 -0.227925 19 8 0 -1.716137 -1.166719 -0.243449 20 8 0 -1.716154 1.166738 -0.243576 21 6 0 -2.373391 0.000036 0.327916 22 1 0 -3.419293 0.000015 -0.003158 23 1 0 -2.202710 0.000090 1.412105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353100 0.000000 3 C 2.418551 2.772586 0.000000 4 C 1.449384 2.418564 1.353100 0.000000 5 H 1.086647 2.136687 3.378919 2.182323 0.000000 6 H 2.182326 3.378921 2.136693 1.086646 2.471215 7 C 2.801875 2.364873 3.057276 3.132557 3.417444 8 H 3.261067 2.378886 3.696227 3.849419 3.886684 9 C 3.132660 3.057275 2.364857 2.801920 3.876349 10 H 3.849486 3.696097 2.378962 3.261208 4.715982 11 H 3.414389 3.842783 1.088582 2.134951 4.283114 12 H 2.134940 1.088584 3.842798 3.414394 2.497840 13 C 2.912126 2.557933 1.505179 2.498904 3.996969 14 H 3.835055 3.338023 2.173441 3.369329 4.913510 15 H 3.511539 3.269508 2.105593 3.010095 4.547632 16 C 2.498951 1.505182 2.557948 2.912209 3.487651 17 H 3.369259 2.173440 3.337772 3.834896 4.292003 18 H 3.010406 2.105619 3.269832 3.512015 3.886841 19 O 2.932420 2.897462 3.855359 3.461254 3.090091 20 O 3.461571 3.855563 2.897319 2.932493 3.913727 21 C 3.296218 3.749282 3.749016 3.296014 3.376331 22 H 4.372186 4.750376 4.750144 4.372007 4.368287 23 H 2.937199 3.743145 3.742768 2.936904 2.757190 6 7 8 9 10 6 H 0.000000 7 C 3.876145 0.000000 8 H 4.715804 1.069471 0.000000 9 C 3.417474 1.354097 2.247669 0.000000 10 H 3.886897 2.247666 2.886235 1.069470 0.000000 11 H 2.497871 3.723050 4.450663 2.688456 2.381058 12 H 4.283096 2.688551 2.380958 3.723117 4.450564 13 C 3.487610 3.172574 3.378644 2.824095 2.638333 14 H 4.292052 3.298674 3.421264 2.783080 2.240789 15 H 3.886556 4.267378 4.427334 3.892846 3.617536 16 C 3.997056 2.823992 2.638316 3.172281 3.378155 17 H 4.913318 2.782589 2.240508 3.297841 3.420165 18 H 4.548182 3.892710 3.617310 4.267174 4.426907 19 O 3.913212 1.405435 2.065910 2.266051 3.317069 20 O 3.090126 2.266048 3.317058 1.405439 2.065920 21 C 3.375927 2.289428 3.255410 2.289430 3.255422 22 H 4.367915 3.019294 3.878573 3.019311 3.878621 23 H 2.756597 2.970186 3.911148 2.970173 3.911125 11 12 13 14 15 11 H 0.000000 12 H 4.898686 0.000000 13 C 2.206433 3.525053 0.000000 14 H 2.484684 4.185025 1.105211 0.000000 15 H 2.597617 4.219141 1.114028 1.762950 0.000000 16 C 3.525028 2.206417 1.542781 2.189194 2.173199 17 H 4.184666 2.484791 2.189197 2.314705 2.886627 18 H 4.219451 2.597425 2.173201 2.886343 2.256798 19 O 4.500380 2.970704 4.310747 4.603884 5.349912 20 O 2.970341 4.500704 3.870641 3.973962 4.832747 21 C 4.108796 4.109272 4.647621 4.935064 5.631973 22 H 4.990711 4.991156 5.621889 5.784722 6.636179 23 H 4.148224 4.148849 4.819547 5.315250 5.679152 16 17 18 19 20 16 C 0.000000 17 H 1.105214 0.000000 18 H 1.114024 1.762941 0.000000 19 O 3.870646 3.973704 4.832788 0.000000 20 O 4.310597 4.603202 5.349953 2.333457 0.000000 21 C 4.647601 4.934650 5.632127 1.455939 1.455938 22 H 5.621835 5.784240 6.636264 2.078401 2.078395 23 H 4.819632 5.315011 5.679508 2.083039 2.083046 21 22 23 21 C 0.000000 22 H 1.097051 0.000000 23 H 1.097541 1.866291 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135447 1.0557432 0.9738121 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3169132606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224255409893E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550849 -0.001628720 0.000029502 2 6 0.015518107 -0.005466130 0.011690911 3 6 0.015517408 0.005467173 0.011694303 4 6 0.000549452 0.001627698 0.000029348 5 1 -0.000731373 0.000176642 -0.000318584 6 1 -0.000731739 -0.000176907 -0.000318922 7 6 -0.014776550 0.001204357 -0.014790756 8 1 0.000035414 -0.000177847 0.000359339 9 6 -0.014776345 -0.001205842 -0.014792215 10 1 0.000035364 0.000177688 0.000359213 11 1 0.001478054 0.000481046 0.000966899 12 1 0.001478249 -0.000480941 0.000966631 13 6 0.001524773 0.000154168 0.001350142 14 1 -0.000849764 -0.000048864 0.000198068 15 1 0.000547548 -0.000141068 -0.000972594 16 6 0.001525393 -0.000153593 0.001354244 17 1 -0.000849303 0.000048322 0.000199025 18 1 0.000547078 0.000141862 -0.000971750 19 8 -0.002336071 -0.000467453 0.000930471 20 8 -0.002333016 0.000468179 0.000932682 21 6 -0.001696505 0.000000146 0.000916438 22 1 -0.000163082 0.000000131 0.000131818 23 1 -0.000063941 -0.000000045 0.000055788 ------------------------------------------------------------------- Cartesian Forces: Max 0.015518107 RMS 0.005015191 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 = 0.000002340 at pt 34 Maximum DWI gradient std dev = 0.003919706 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.54671 # 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 0.643985 -0.726231 1.440673 2 6 0 1.124162 -1.391111 0.366943 3 6 0 1.123914 1.391080 0.367228 4 6 0 0.643807 0.725906 1.440806 5 1 0 0.110147 -1.234188 2.239497 6 1 0 0.109785 1.233591 2.239678 7 6 0 -0.677916 -0.675979 -1.050204 8 1 0 -0.205685 -1.445415 -1.622762 9 6 0 -0.677888 0.675925 -1.050237 10 1 0 -0.205588 1.445310 -1.622804 11 1 0 0.940688 2.454620 0.225390 12 1 0 0.941174 -2.454675 0.224967 13 6 0 2.121571 0.771682 -0.573303 14 1 0 2.007801 1.157179 -1.602996 15 1 0 3.122789 1.127148 -0.237796 16 6 0 2.121519 -0.771356 -0.573675 17 1 0 2.007309 -1.156353 -1.603510 18 1 0 3.122845 -1.127056 -0.238753 19 8 0 -1.717863 -1.167014 -0.242872 20 8 0 -1.717878 1.167033 -0.242998 21 6 0 -2.374977 0.000036 0.328770 22 1 0 -3.421155 0.000016 -0.001597 23 1 0 -2.203366 0.000089 1.412732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351122 0.000000 3 C 2.421904 2.782191 0.000000 4 C 1.452137 2.421918 1.351122 0.000000 5 H 1.086795 2.135254 3.380111 2.182812 0.000000 6 H 2.182816 3.380113 2.135259 1.086794 2.467780 7 C 2.820358 2.401501 3.086817 3.149185 3.428524 8 H 3.259417 2.393818 3.711280 3.849899 3.880903 9 C 3.149289 3.086814 2.401488 2.820403 3.884827 10 H 3.849968 3.711147 2.393897 3.259559 4.711345 11 H 3.418004 3.852706 1.088488 2.133969 4.284125 12 H 2.133959 1.088490 3.852722 3.418010 2.497703 13 C 2.912576 2.560578 1.504517 2.498503 3.997647 14 H 3.830293 3.339949 2.172038 3.363214 4.907594 15 H 3.520900 3.271368 2.105045 3.020605 4.559484 16 C 2.498548 1.504520 2.560595 2.912656 3.489093 17 H 3.363139 2.172037 3.339702 3.830130 4.286488 18 H 3.020907 2.105072 3.271689 3.521366 3.902505 19 O 2.933759 2.915338 3.871920 3.463438 3.083551 20 O 3.463755 3.872121 2.915194 2.933828 3.907726 21 C 3.298170 3.765730 3.765464 3.297964 3.368981 22 H 4.374122 4.767699 4.767467 4.373940 4.360717 23 H 2.938662 3.755204 3.754827 2.938366 2.749423 6 7 8 9 10 6 H 0.000000 7 C 3.884618 0.000000 8 H 4.711162 1.069045 0.000000 9 C 3.428551 1.351903 2.247409 0.000000 10 H 3.881116 2.247405 2.890725 1.069044 0.000000 11 H 2.497732 3.748021 4.465435 2.722272 2.397598 12 H 4.284108 2.722366 2.397497 3.748088 4.465334 13 C 3.489056 3.187520 3.381273 2.841410 2.640246 14 H 4.286543 3.298352 3.416637 2.783896 2.232152 15 H 3.902231 4.284464 4.428877 3.912647 3.619056 16 C 3.997731 2.841306 2.640231 3.187227 3.380785 17 H 4.907395 2.783405 2.231876 3.297520 3.415543 18 H 4.560023 3.912507 3.618832 4.284253 4.428446 19 O 3.907206 1.405130 2.065983 2.264908 3.318950 20 O 3.083580 2.264905 3.318940 1.405134 2.065993 21 C 3.368571 2.288795 3.256322 2.288798 3.256334 22 H 4.360339 3.013620 3.880296 3.013637 3.880343 23 H 2.748824 2.974915 3.910810 2.974904 3.910788 11 12 13 14 15 11 H 0.000000 12 H 4.909295 0.000000 13 C 2.205601 3.527032 0.000000 14 H 2.482958 4.186243 1.105360 0.000000 15 H 2.595822 4.219366 1.114162 1.762915 0.000000 16 C 3.527009 2.205586 1.543038 2.188991 2.172481 17 H 4.185891 2.483066 2.188995 2.313532 2.885107 18 H 4.219673 2.595631 2.172482 2.884824 2.254204 19 O 4.517011 2.991224 4.313813 4.596997 5.356782 20 O 2.990859 4.517335 3.873858 3.966154 4.840834 21 C 4.126657 4.127134 4.650604 4.927418 5.640639 22 H 5.010216 5.010663 5.625311 5.777289 6.644503 23 H 4.161679 4.162305 4.821284 5.307297 5.688799 16 17 18 19 20 16 C 0.000000 17 H 1.105362 0.000000 18 H 1.114158 1.762907 0.000000 19 O 3.873865 3.965899 4.840875 0.000000 20 O 4.313661 4.596318 5.356815 2.334048 0.000000 21 C 4.650584 4.927005 5.640786 1.456221 1.456221 22 H 5.625258 5.776810 6.644582 2.078792 2.078787 23 H 4.821367 5.307058 5.689147 2.082995 2.083002 21 22 23 21 C 0.000000 22 H 1.097101 0.000000 23 H 1.097463 1.866370 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056444 1.0502305 0.9696400 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8901780357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255583750773E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507361 -0.001209698 0.000171287 2 6 0.014626798 -0.004801073 0.010884510 3 6 0.014626077 0.004801888 0.010887372 4 6 0.000506280 0.001208586 0.000171001 5 1 -0.000616993 0.000146329 -0.000275603 6 1 -0.000617287 -0.000146560 -0.000275910 7 6 -0.013963741 0.000813579 -0.013853169 8 1 -0.000172279 -0.000129897 0.000107023 9 6 -0.013963715 -0.000815072 -0.013854599 10 1 -0.000172368 0.000129734 0.000106845 11 1 0.001587546 0.000476303 0.001053181 12 1 0.001587759 -0.000476184 0.001052910 13 6 0.001852402 0.000151269 0.001438324 14 1 -0.000853058 -0.000065346 0.000214234 15 1 0.000542297 -0.000110073 -0.000988583 16 6 0.001852860 -0.000150531 0.001442183 17 1 -0.000852659 0.000064866 0.000215167 18 1 0.000541829 0.000110863 -0.000987838 19 8 -0.002551899 -0.000348424 0.000687541 20 8 -0.002548885 0.000349143 0.000689797 21 6 -0.001694219 0.000000207 0.000911192 22 1 -0.000169522 0.000000129 0.000148666 23 1 -0.000054586 -0.000000040 0.000054469 ------------------------------------------------------------------- Cartesian Forces: Max 0.014626798 RMS 0.004711316 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 = 0.000001393 at pt 34 Maximum DWI gradient std dev = 0.003064607 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80454 # 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 0.644488 -0.727310 1.440867 2 6 0 1.138232 -1.395539 0.377388 3 6 0 1.137983 1.395509 0.377675 4 6 0 0.644309 0.726984 1.441000 5 1 0 0.103399 -1.232699 2.236633 6 1 0 0.103034 1.232100 2.236811 7 6 0 -0.691389 -0.675181 -1.063458 8 1 0 -0.208430 -1.447111 -1.622905 9 6 0 -0.691361 0.675125 -1.063492 10 1 0 -0.208334 1.447003 -1.622950 11 1 0 0.959805 2.460135 0.238123 12 1 0 0.960294 -2.460189 0.237697 13 6 0 2.123521 0.771807 -0.571850 14 1 0 1.997787 1.156401 -1.600690 15 1 0 3.129444 1.126160 -0.249314 16 6 0 2.123470 -0.771481 -0.572219 17 1 0 1.997300 -1.155581 -1.601193 18 1 0 3.129494 -1.126058 -0.250263 19 8 0 -1.719838 -1.167240 -0.242452 20 8 0 -1.719851 1.167260 -0.242576 21 6 0 -2.376648 0.000037 0.329668 22 1 0 -3.423193 0.000018 0.000263 23 1 0 -2.203917 0.000089 1.413373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349556 0.000000 3 C 2.424928 2.791049 0.000000 4 C 1.454294 2.424941 1.349556 0.000000 5 H 1.086940 2.134054 3.381356 2.183111 0.000000 6 H 2.183114 3.381357 2.134059 1.086938 2.464799 7 C 2.838826 2.437717 3.116284 3.165828 3.439930 8 H 3.260718 2.411914 3.727685 3.852450 3.878046 9 C 3.165933 3.116279 2.437707 2.838870 3.893875 10 H 3.852521 3.727551 2.411996 3.260862 4.708966 11 H 3.421377 3.862312 1.088416 2.133135 4.285382 12 H 2.133125 1.088418 3.862328 3.421383 2.497348 13 C 2.913061 2.563053 1.503958 2.498329 3.998314 14 H 3.825030 3.341262 2.170338 3.356812 4.901179 15 H 3.530873 3.273629 2.105132 3.031897 4.571771 16 C 2.498370 1.503960 2.563070 2.913137 3.490423 17 H 3.356731 2.170336 3.341018 3.824863 4.280387 18 H 3.032190 2.105158 3.273947 3.531329 3.918325 19 O 2.935496 2.933408 3.888365 3.465730 3.078041 20 O 3.466046 3.888564 2.933261 2.935561 3.902630 21 C 3.300161 3.782101 3.781836 3.299953 3.362557 22 H 4.376114 4.785018 4.784784 4.375931 4.354055 23 H 2.939945 3.767095 3.766718 2.939648 2.742487 6 7 8 9 10 6 H 0.000000 7 C 3.893662 0.000000 8 H 4.708778 1.068694 0.000000 9 C 3.439954 1.350306 2.247232 0.000000 10 H 3.878259 2.247229 2.894114 1.068693 0.000000 11 H 2.497375 3.775017 4.482718 2.758044 2.419623 12 H 4.285365 2.758136 2.419521 3.775083 4.482616 13 C 3.490390 3.202994 3.386194 2.859129 2.645420 14 H 4.280448 3.297724 3.412647 2.784193 2.225290 15 H 3.918061 4.301909 4.432817 3.932539 3.623614 16 C 3.998393 2.859024 2.645406 3.202701 3.385708 17 H 4.900973 2.783701 2.225018 3.296893 3.411559 18 H 4.572298 3.932394 3.623390 4.301690 4.432382 19 O 3.902107 1.404949 2.065994 2.264107 3.320344 20 O 3.078063 2.264104 3.320336 1.404952 2.066004 21 C 3.362142 2.288409 3.256984 2.288413 3.256995 22 H 4.353670 3.008346 3.881180 3.008363 3.881224 23 H 2.741884 2.979668 3.910925 2.979657 3.910904 11 12 13 14 15 11 H 0.000000 12 H 4.920324 0.000000 13 C 2.204709 3.529060 0.000000 14 H 2.481604 4.187575 1.105546 0.000000 15 H 2.593148 4.219513 1.114215 1.762889 0.000000 16 C 3.529038 2.204694 1.543288 2.188670 2.171932 17 H 4.187227 2.481713 2.188675 2.311982 2.883689 18 H 4.219817 2.592960 2.171933 2.883407 2.252218 19 O 4.535337 3.014194 4.317385 4.589647 5.364257 20 O 3.013827 4.535661 3.877668 3.957957 4.849473 21 C 4.146370 4.146848 4.654019 4.919263 5.649816 22 H 5.031841 5.032290 5.629299 5.769515 6.653385 23 H 4.176383 4.177010 4.823213 5.298675 5.698886 16 17 18 19 20 16 C 0.000000 17 H 1.105549 0.000000 18 H 1.114211 1.762881 0.000000 19 O 3.877678 3.957704 4.849513 0.000000 20 O 4.317232 4.588969 5.364281 2.334500 0.000000 21 C 4.653998 4.918851 5.649957 1.456453 1.456453 22 H 5.629246 5.769039 6.653459 2.079139 2.079134 23 H 4.823295 5.298434 5.699225 2.082965 2.082972 21 22 23 21 C 0.000000 22 H 1.097161 0.000000 23 H 1.097384 1.866416 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978630 1.0444923 0.9653559 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4483007181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285004497691E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489319 -0.000891994 0.000257010 2 6 0.013600707 -0.004089573 0.010020316 3 6 0.013599979 0.004090174 0.010022649 4 6 0.000488517 0.000890834 0.000256612 5 1 -0.000504968 0.000116990 -0.000232165 6 1 -0.000505194 -0.000117185 -0.000232435 7 6 -0.013032691 0.000547317 -0.012745161 8 1 -0.000332170 -0.000091681 -0.000094801 9 6 -0.013032770 -0.000548775 -0.012746476 10 1 -0.000332285 0.000091524 -0.000095012 11 1 0.001637236 0.000449114 0.001095709 12 1 0.001637450 -0.000448988 0.001095440 13 6 0.002090252 0.000134606 0.001469460 14 1 -0.000829793 -0.000076869 0.000226725 15 1 0.000518194 -0.000077915 -0.000970897 16 6 0.002090586 -0.000133734 0.001473067 17 1 -0.000829443 0.000076447 0.000227615 18 1 0.000517742 0.000078685 -0.000970235 19 8 -0.002701857 -0.000233128 0.000415838 20 8 -0.002698917 0.000233805 0.000418088 21 6 -0.001658208 0.000000256 0.000892045 22 1 -0.000172597 0.000000126 0.000165073 23 1 -0.000039091 -0.000000036 0.000051536 ------------------------------------------------------------------- Cartesian Forces: Max 0.013600707 RMS 0.004367888 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 = 0.000000799 at pt 34 Maximum DWI gradient std dev = 0.002547474 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06237 # 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 0.645016 -0.728159 1.441165 2 6 0 1.152250 -1.399552 0.387683 3 6 0 1.152001 1.399522 0.387973 4 6 0 0.644836 0.727832 1.441297 5 1 0 0.097526 -1.231439 2.234068 6 1 0 0.097157 1.230837 2.234243 7 6 0 -0.704854 -0.674593 -1.076503 8 1 0 -0.213215 -1.448361 -1.625198 9 6 0 -0.704826 0.674537 -1.076538 10 1 0 -0.213121 1.448252 -1.625246 11 1 0 0.980678 2.465699 0.252116 12 1 0 0.981170 -2.465752 0.251686 13 6 0 2.125829 0.771918 -0.570275 14 1 0 1.987427 1.155467 -1.598110 15 1 0 3.136259 1.125495 -0.261316 16 6 0 2.125778 -0.771590 -0.570640 17 1 0 1.986943 -1.154651 -1.598602 18 1 0 3.136303 -1.125384 -0.262256 19 8 0 -1.722065 -1.167396 -0.242221 20 8 0 -1.722075 1.167416 -0.242344 21 6 0 -2.378396 0.000037 0.330611 22 1 0 -3.425409 0.000019 0.002473 23 1 0 -2.204282 0.000088 1.414015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348287 0.000000 3 C 2.427606 2.799074 0.000000 4 C 1.455991 2.427619 1.348287 0.000000 5 H 1.087075 2.133036 3.382594 2.183295 0.000000 6 H 2.183298 3.382595 2.133041 1.087074 2.462277 7 C 2.857213 2.473508 3.145561 3.182417 3.451633 8 H 3.264634 2.432811 3.745278 3.856872 3.877828 9 C 3.182523 3.145555 2.473500 2.857258 3.903412 10 H 3.856946 3.745144 2.432896 3.264779 4.708667 11 H 3.424505 3.871431 1.088367 2.132399 4.286831 12 H 2.132390 1.088368 3.871446 3.424510 2.496836 13 C 2.913576 2.565311 1.503485 2.498341 3.998974 14 H 3.819333 3.342008 2.168415 3.350138 4.894348 15 H 3.541293 3.276179 2.105693 3.043717 4.584318 16 C 2.498379 1.503487 2.565328 2.913649 3.491655 17 H 3.350051 2.168413 3.341767 3.819160 4.273775 18 H 3.044001 2.105720 3.276493 3.541739 3.934088 19 O 2.937650 2.951671 3.904672 3.468190 3.073600 20 O 3.468505 3.904869 2.951522 2.937712 3.898470 21 C 3.302215 3.798364 3.798098 3.302006 3.357063 22 H 4.378177 4.802306 4.802072 4.377992 4.348284 23 H 2.941017 3.778711 3.778335 2.940719 2.736323 6 7 8 9 10 6 H 0.000000 7 C 3.903195 0.000000 8 H 4.708473 1.068406 0.000000 9 C 3.451655 1.349130 2.247088 0.000000 10 H 3.878040 2.247085 2.896612 1.068405 0.000000 11 H 2.496862 3.803641 4.502172 2.795444 2.446394 12 H 4.286815 2.795534 2.446290 3.803705 4.502069 13 C 3.491624 3.218917 3.393174 2.877219 2.653503 14 H 4.273843 3.296903 3.409323 2.784162 2.220106 15 H 3.933833 4.319605 4.438906 3.952452 3.630816 16 C 3.999048 2.877113 2.653488 3.218623 3.392689 17 H 4.894134 2.783669 2.219836 3.296073 3.408240 18 H 4.584833 3.952303 3.630592 4.319380 4.438466 19 O 3.897944 1.404848 2.065960 2.263532 3.321337 20 O 3.073615 2.263529 3.321330 1.404851 2.065969 21 C 3.356643 2.288196 3.257461 2.288199 3.257471 22 H 4.347894 3.003450 3.881405 3.003466 3.881447 23 H 2.735716 2.984320 3.911416 2.984310 3.911395 11 12 13 14 15 11 H 0.000000 12 H 4.931451 0.000000 13 C 2.203768 3.531058 0.000000 14 H 2.480642 4.188977 1.105762 0.000000 15 H 2.589650 4.219553 1.114200 1.762876 0.000000 16 C 3.531037 2.203754 1.543508 2.188238 2.171563 17 H 4.188635 2.480752 2.188244 2.310119 2.882417 18 H 4.219855 2.589464 2.171563 2.882136 2.250879 19 O 4.555060 3.039267 4.321440 4.581971 5.372245 20 O 3.038899 4.555382 3.882052 3.949513 4.858552 21 C 4.167617 4.168096 4.657836 4.910743 5.659368 22 H 5.055245 5.055696 5.633836 5.761572 6.662714 23 H 4.192042 4.192670 4.825245 5.289445 5.709172 16 17 18 19 20 16 C 0.000000 17 H 1.105765 0.000000 18 H 1.114196 1.762868 0.000000 19 O 3.882063 3.949262 4.858591 0.000000 20 O 4.321284 4.581294 5.372259 2.334812 0.000000 21 C 4.657815 4.910331 5.659503 1.456643 1.456643 22 H 5.633783 5.761098 6.662783 2.079451 2.079446 23 H 4.825325 5.289202 5.709503 2.082949 2.082955 21 22 23 21 C 0.000000 22 H 1.097228 0.000000 23 H 1.097306 1.866441 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902806 1.0385576 0.9609770 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9958074738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312343089442E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494805 -0.000656182 0.000308928 2 6 0.012532158 -0.003398173 0.009150306 3 6 0.012531437 0.003398588 0.009152149 4 6 0.000494244 0.000655007 0.000308453 5 1 -0.000402513 0.000090441 -0.000191225 6 1 -0.000402679 -0.000090602 -0.000191460 7 6 -0.012057916 0.000368724 -0.011574554 8 1 -0.000446127 -0.000063272 -0.000244212 9 6 -0.012058053 -0.000370112 -0.011575731 10 1 -0.000446260 0.000063124 -0.000244441 11 1 0.001635646 0.000406057 0.001100803 12 1 0.001635852 -0.000405928 0.001100544 13 6 0.002246019 0.000110711 0.001455620 14 1 -0.000786142 -0.000083137 0.000235427 15 1 0.000482676 -0.000049317 -0.000928281 16 6 0.002246261 -0.000109744 0.001458974 17 1 -0.000785830 0.000082770 0.000236260 18 1 0.000482251 0.000050052 -0.000927689 19 8 -0.002804659 -0.000134064 0.000137601 20 8 -0.002801818 0.000134679 0.000139810 21 6 -0.001597338 0.000000289 0.000864305 22 1 -0.000173003 0.000000122 0.000180967 23 1 -0.000019011 -0.000000032 0.000047446 ------------------------------------------------------------------- Cartesian Forces: Max 0.012532158 RMS 0.004013317 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002303358 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32022 # 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 0.645603 -0.728829 1.441548 2 6 0 1.166220 -1.403131 0.397840 3 6 0 1.165970 1.403101 0.398132 4 6 0 0.645422 0.728501 1.441680 5 1 0 0.092500 -1.230401 2.231802 6 1 0 0.092130 1.229797 2.231974 7 6 0 -0.718315 -0.674156 -1.089298 8 1 0 -0.219772 -1.449265 -1.629345 9 6 0 -0.718288 0.674098 -1.089334 10 1 0 -0.219680 1.449154 -1.629396 11 1 0 1.002999 2.471166 0.267140 12 1 0 1.003493 -2.471216 0.266708 13 6 0 2.128471 0.772007 -0.568600 14 1 0 1.976884 1.154416 -1.595252 15 1 0 3.143150 1.125136 -0.273617 16 6 0 2.128421 -0.771678 -0.568960 17 1 0 1.976404 -1.153605 -1.595733 18 1 0 3.143189 -1.125015 -0.274551 19 8 0 -1.724556 -1.167488 -0.242211 20 8 0 -1.724564 1.167509 -0.242332 21 6 0 -2.380212 0.000037 0.331600 22 1 0 -3.427805 0.000021 0.005086 23 1 0 -2.204378 0.000088 1.414651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347238 0.000000 3 C 2.429944 2.806232 0.000000 4 C 1.457331 2.429956 1.347238 0.000000 5 H 1.087197 2.132164 3.383788 2.183418 0.000000 6 H 2.183420 3.383789 2.132169 1.087196 2.460198 7 C 2.875490 2.508876 3.174583 3.198918 3.463601 8 H 3.270823 2.456131 3.763899 3.862955 3.879931 9 C 3.199026 3.174576 2.508870 2.875535 3.913366 10 H 3.863033 3.763765 2.456219 3.270971 4.710235 11 H 3.427380 3.879935 1.088338 2.131733 4.288415 12 H 2.131724 1.088339 3.879950 3.427385 2.496222 13 C 2.914121 2.567325 1.503084 2.498510 3.999633 14 H 3.813277 3.342251 2.166335 3.343225 4.887187 15 H 3.552002 3.278908 2.106598 3.055849 4.596971 16 C 2.498546 1.503086 2.567342 2.914189 3.492802 17 H 3.343133 2.166332 3.342012 3.813097 4.266733 18 H 3.056124 2.106624 3.279218 3.552437 3.949634 19 O 2.940258 2.970148 3.920856 3.470888 3.070243 20 O 3.471202 3.921051 2.969997 2.940316 3.895257 21 C 3.304359 3.814505 3.814239 3.304148 3.352469 22 H 4.380331 4.819560 4.819324 4.380144 4.343357 23 H 2.941842 3.789968 3.789591 2.941543 2.730840 6 7 8 9 10 6 H 0.000000 7 C 3.913146 0.000000 8 H 4.710036 1.068171 0.000000 9 C 3.463621 1.348254 2.246953 0.000000 10 H 3.880144 2.246951 2.898419 1.068170 0.000000 11 H 2.496247 3.833523 4.523450 2.834132 2.477156 12 H 4.288398 2.834220 2.477050 3.833586 4.523346 13 C 3.492775 3.235229 3.401981 2.895650 2.664138 14 H 4.266807 3.296022 3.406701 2.783991 2.216512 15 H 3.949388 4.337476 4.446884 3.972346 3.640295 16 C 3.999702 2.895542 2.664122 3.234935 3.401498 17 H 4.886966 2.783497 2.216243 3.295193 3.405623 18 H 4.597474 3.972191 3.640070 4.337243 4.446441 19 O 3.894729 1.404796 2.065893 2.263102 3.322010 20 O 3.070252 2.263099 3.322004 1.404799 2.065901 21 C 3.352045 2.288097 3.257803 2.288100 3.257812 22 H 4.342962 2.998921 3.881143 2.998936 3.881183 23 H 2.730229 2.988770 3.912186 2.988762 3.912165 11 12 13 14 15 11 H 0.000000 12 H 4.942382 0.000000 13 C 2.202792 3.532960 0.000000 14 H 2.480078 4.190417 1.105998 0.000000 15 H 2.585433 4.219459 1.114131 1.762882 0.000000 16 C 3.532941 2.202779 1.543685 2.187711 2.171360 17 H 4.190080 2.480189 2.187717 2.308021 2.881309 18 H 4.219758 2.585250 2.171361 2.881029 2.250151 19 O 4.575893 3.066098 4.325967 4.574124 5.380675 20 O 3.065727 4.576214 3.886998 3.940974 4.867999 21 C 4.190077 4.190557 4.662029 4.902002 5.669185 22 H 5.080084 5.080538 5.638908 5.753639 6.672406 23 H 4.208357 4.208985 4.827289 5.279672 5.719443 16 17 18 19 20 16 C 0.000000 17 H 1.106001 0.000000 18 H 1.114127 1.762874 0.000000 19 O 3.887011 3.940725 4.868037 0.000000 20 O 4.325809 4.573448 5.380680 2.334997 0.000000 21 C 4.662008 4.901591 5.669313 1.456798 1.456798 22 H 5.638855 5.753168 6.672470 2.079733 2.079729 23 H 4.827368 5.279427 5.719766 2.082944 2.082951 21 22 23 21 C 0.000000 22 H 1.097298 0.000000 23 H 1.097232 1.866453 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829463 1.0324463 0.9565113 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5358574966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337546953959E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000522088 -0.000483045 0.000341725 2 6 0.011472998 -0.002764731 0.008304370 3 6 0.011472295 0.002765003 0.008305784 4 6 0.000521730 0.000481884 0.000341203 5 1 -0.000312891 0.000067679 -0.000154515 6 1 -0.000313007 -0.000067810 -0.000154716 7 6 -0.011082829 0.000249353 -0.010409653 8 1 -0.000520524 -0.000043138 -0.000346365 9 6 -0.011082997 -0.000250649 -0.010410688 10 1 -0.000520664 0.000043003 -0.000346598 11 1 0.001592641 0.000353471 0.001075977 12 1 0.001592835 -0.000353345 0.001075733 13 6 0.002332376 0.000085185 0.001409892 14 1 -0.000728013 -0.000084586 0.000240412 15 1 0.000441535 -0.000026618 -0.000868533 16 6 0.002332558 -0.000084162 0.001412990 17 1 -0.000727731 0.000084268 0.000241181 18 1 0.000441144 0.000027305 -0.000868000 19 8 -0.002875132 -0.000057080 -0.000131415 20 8 -0.002872407 0.000057615 -0.000129286 21 6 -0.001518688 0.000000311 0.000831701 22 1 -0.000171307 0.000000119 0.000196215 23 1 0.000003989 -0.000000031 0.000042586 ------------------------------------------------------------------- Cartesian Forces: Max 0.011472998 RMS 0.003664410 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 = 0.000000172 at pt 34 Maximum DWI gradient std dev = 0.002271015 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57807 # 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 0.646285 -0.729361 1.442012 2 6 0 1.180149 -1.406279 0.407870 3 6 0 1.179898 1.406250 0.408163 4 6 0 0.646104 0.729031 1.442144 5 1 0 0.088279 -1.229569 2.229826 6 1 0 0.087908 1.228963 2.229996 7 6 0 -0.731780 -0.673827 -1.101817 8 1 0 -0.227856 -1.449908 -1.635056 9 6 0 -0.731753 0.673767 -1.101855 10 1 0 -0.227766 1.449795 -1.635110 11 1 0 1.026461 2.476410 0.282977 12 1 0 1.026958 -2.476459 0.282541 13 6 0 2.131429 0.772071 -0.566839 14 1 0 1.966314 1.153290 -1.592115 15 1 0 3.150062 1.125042 -0.286057 16 6 0 2.131378 -0.771741 -0.567196 17 1 0 1.965838 -1.152483 -1.592584 18 1 0 3.150095 -1.124912 -0.286983 19 8 0 -1.727331 -1.167526 -0.242448 20 8 0 -1.727337 1.167547 -0.242566 21 6 0 -2.382086 0.000038 0.332637 22 1 0 -3.430386 0.000023 0.008163 23 1 0 -2.204122 0.000088 1.415270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346358 0.000000 3 C 2.431958 2.812529 0.000000 4 C 1.458392 2.431969 1.346357 0.000000 5 H 1.087304 2.131415 3.384912 2.183512 0.000000 6 H 2.183515 3.384913 2.131419 1.087303 2.458532 7 C 2.893651 2.543838 3.203322 3.215324 3.475801 8 H 3.278972 2.481517 3.783405 3.870496 3.884044 9 C 3.215434 3.203315 2.543834 2.893695 3.923676 10 H 3.870577 3.783272 2.481608 3.279122 4.713449 11 H 3.429994 3.887736 1.088328 2.131120 4.290068 12 H 2.131112 1.088329 3.887750 3.429999 2.495550 13 C 2.914692 2.569085 1.502739 2.498810 4.000295 14 H 3.806938 3.342064 2.164151 3.336117 4.879781 15 H 3.562854 3.281719 2.107740 3.068112 4.609596 16 C 2.498843 1.502741 2.569102 2.914756 3.493879 17 H 3.336019 2.164148 3.341826 3.806752 4.259341 18 H 3.068379 2.107766 3.282025 3.563278 3.964845 19 O 2.943374 2.988872 3.936953 3.473899 3.067969 20 O 3.474212 3.937146 2.988719 2.943428 3.892988 21 C 3.306625 3.830523 3.830257 3.306414 3.348726 22 H 4.382599 4.836784 4.836547 4.382411 4.339204 23 H 2.942386 3.800791 3.800414 2.942086 2.725924 6 7 8 9 10 6 H 0.000000 7 C 3.923452 0.000000 8 H 4.713245 1.067982 0.000000 9 C 3.475818 1.347593 2.246822 0.000000 10 H 3.884258 2.246820 2.899703 1.067981 0.000000 11 H 2.495573 3.864332 4.546222 2.873778 2.511191 12 H 4.290053 2.873863 2.511084 3.864394 4.546118 13 C 3.493854 3.251890 3.412404 2.914398 2.676997 14 H 4.259421 3.295217 3.404830 2.783857 2.214441 15 H 3.964607 4.355467 4.456512 3.992200 3.651730 16 C 4.000359 2.914289 2.676980 3.251595 3.411923 17 H 4.879552 2.783362 2.214172 3.294389 3.403756 18 H 4.610087 3.992041 3.651503 4.355227 4.456064 19 O 3.892458 1.404769 2.065798 2.262767 3.322435 20 O 3.067972 2.262764 3.322430 1.404772 2.065806 21 C 3.348298 2.288069 3.258046 2.288073 3.258055 22 H 4.338805 2.994762 3.880549 2.994777 3.880587 23 H 2.725310 2.992938 3.913132 2.992930 3.913113 11 12 13 14 15 11 H 0.000000 12 H 4.952869 0.000000 13 C 2.201798 3.534720 0.000000 14 H 2.479907 4.191874 1.106247 0.000000 15 H 2.580635 4.219205 1.114020 1.762909 0.000000 16 C 3.534703 2.201786 1.543812 2.187110 2.171300 17 H 4.191542 2.480020 2.187117 2.305773 2.880368 18 H 4.219502 2.580455 2.171300 2.880089 2.249954 19 O 4.597577 3.094355 4.330969 4.566268 5.389503 20 O 3.093982 4.597897 3.892509 3.932498 4.877778 21 C 4.213441 4.213921 4.666574 4.893183 5.679180 22 H 5.106026 5.106482 5.644508 5.745892 6.682404 23 H 4.225036 4.225664 4.829256 5.269419 5.729514 16 17 18 19 20 16 C 0.000000 17 H 1.106250 0.000000 18 H 1.114017 1.762901 0.000000 19 O 3.892525 3.932250 4.877816 0.000000 20 O 4.330809 4.565592 5.389498 2.335073 0.000000 21 C 4.666552 4.892773 5.679302 1.456925 1.456926 22 H 5.644455 5.745423 6.682463 2.079993 2.079988 23 H 4.829333 5.269171 5.729828 2.082949 2.082956 21 22 23 21 C 0.000000 22 H 1.097367 0.000000 23 H 1.097162 1.866460 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758861 1.0261710 0.9519593 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0704798102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360637791580E-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000569163 -0.000356483 0.000364377 2 6 0.010450515 -0.002207569 0.007498499 3 6 0.010449838 0.002207735 0.007499554 4 6 0.000568965 0.000355365 0.000363844 5 1 -0.000236752 0.000049062 -0.000122739 6 1 -0.000236825 -0.000049168 -0.000122909 7 6 -0.010133085 0.000169260 -0.009291713 8 1 -0.000563043 -0.000029299 -0.000409492 9 6 -0.010133253 -0.000170449 -0.009292609 10 1 -0.000563185 0.000029175 -0.000409721 11 1 0.001518175 0.000296897 0.001028674 12 1 0.001518354 -0.000296776 0.001028451 13 6 0.002363253 0.000061945 0.001344674 14 1 -0.000660693 -0.000082130 0.000241892 15 1 0.000398826 -0.000010268 -0.000798065 16 6 0.002363399 -0.000060907 0.001347517 17 1 -0.000660438 0.000081853 0.000242591 18 1 0.000398474 0.000010903 -0.000797583 19 8 -0.002923255 -0.000002858 -0.000381021 20 8 -0.002920661 0.000003308 -0.000378995 21 6 -0.001428175 0.000000320 0.000796913 22 1 -0.000167941 0.000000114 0.000210618 23 1 0.000028344 -0.000000029 0.000037243 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450515 RMS 0.003330659 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 = 0.000000013 at pt 33 Maximum DWI gradient std dev = 0.002387061 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83593 # 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 0.647108 -0.729782 1.442558 2 6 0 1.194044 -1.409011 0.417778 3 6 0 1.193792 1.408982 0.418072 4 6 0 0.646927 0.729451 1.442689 5 1 0 0.084817 -1.228921 2.228127 6 1 0 0.084445 1.228314 2.228294 7 6 0 -0.745254 -0.673576 -1.114047 8 1 0 -0.237257 -1.450358 -1.642070 9 6 0 -0.745227 0.673514 -1.114085 10 1 0 -0.237169 1.450242 -1.642128 11 1 0 1.050771 2.481333 0.299421 12 1 0 1.051271 -2.481381 0.298981 13 6 0 2.134686 0.772110 -0.565003 14 1 0 1.955863 1.152130 -1.588699 15 1 0 3.156964 1.125164 -0.298490 16 6 0 2.134636 -0.771779 -0.565356 17 1 0 1.955391 -1.151327 -1.589157 18 1 0 3.156991 -1.125024 -0.299409 19 8 0 -1.730419 -1.167521 -0.242956 20 8 0 -1.730422 1.167543 -0.243072 21 6 0 -2.384013 0.000038 0.333727 22 1 0 -3.433157 0.000025 0.011768 23 1 0 -2.203435 0.000087 1.415863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345610 0.000000 3 C 2.433670 2.817994 0.000000 4 C 1.459233 2.433680 1.345609 0.000000 5 H 1.087395 2.130769 3.385950 2.183598 0.000000 6 H 2.183600 3.385951 2.130773 1.087394 2.457235 7 C 2.911710 2.578415 3.231770 3.231648 3.488201 8 H 3.288808 2.508645 3.803670 3.879314 3.889882 9 C 3.231758 3.231762 2.578413 2.911754 3.934287 10 H 3.879399 3.803539 2.508739 3.288960 4.718099 11 H 3.432341 3.894781 1.088333 2.130550 4.291732 12 H 2.130543 1.088335 3.894794 3.432346 2.494853 13 C 2.915282 2.570595 1.502440 2.499215 4.000958 14 H 3.800388 3.341521 2.161910 3.328856 4.872204 15 H 3.573717 3.284531 2.109042 3.080354 4.622077 16 C 2.499244 1.502442 2.570611 2.915341 3.494894 17 H 3.328753 2.161906 3.341285 3.800196 4.251672 18 H 3.080613 2.109068 3.284831 3.574129 3.979633 19 O 2.947067 3.007884 3.953016 3.477308 3.066773 20 O 3.477619 3.953208 3.007728 2.947117 3.891652 21 C 3.309054 3.846423 3.846157 3.308841 3.345775 22 H 4.385013 4.853989 4.853751 4.384823 4.335746 23 H 2.942621 3.811115 3.810738 2.942321 2.721458 6 7 8 9 10 6 H 0.000000 7 C 3.934060 0.000000 8 H 4.717890 1.067829 0.000000 9 C 3.488217 1.347090 2.246694 0.000000 10 H 3.890096 2.246692 2.900600 1.067828 0.000000 11 H 2.494874 3.895774 4.570186 2.914073 2.547852 12 H 4.291717 2.914157 2.547743 3.895834 4.570081 13 C 3.494870 3.268870 3.424259 2.933447 2.691795 14 H 4.251758 3.294621 3.403757 2.783921 2.213846 15 H 3.979403 4.373546 4.467578 4.012016 3.664857 16 C 4.001017 2.933338 2.691776 3.268575 3.423781 17 H 4.871966 2.783425 2.213577 3.293793 3.402688 18 H 4.622555 4.011852 3.664628 4.373299 4.467126 19 O 3.891122 1.404753 2.065684 2.262495 3.322674 20 O 3.066771 2.262492 3.322670 1.404755 2.065691 21 C 3.345344 2.288085 3.258217 2.288089 3.258225 22 H 4.335343 2.990989 3.879763 2.991003 3.879798 23 H 2.720841 2.996758 3.914154 2.996751 3.914136 11 12 13 14 15 11 H 0.000000 12 H 4.962714 0.000000 13 C 2.200806 3.536306 0.000000 14 H 2.480115 4.193331 1.106502 0.000000 15 H 2.575411 4.218777 1.113880 1.762956 0.000000 16 C 3.536289 2.200794 1.543889 2.186462 2.171351 17 H 4.193004 2.480230 2.186469 2.303457 2.879585 18 H 4.219072 2.575234 2.171351 2.879307 2.250188 19 O 4.619884 3.123735 4.336464 4.558561 5.398704 20 O 3.123360 4.620203 3.898598 3.924238 4.887884 21 C 4.237422 4.237903 4.671451 4.884420 5.689291 22 H 5.132762 5.133221 5.650633 5.738499 6.692674 23 H 4.241802 4.242431 4.831061 5.258741 5.739223 16 17 18 19 20 16 C 0.000000 17 H 1.106505 0.000000 18 H 1.113876 1.762948 0.000000 19 O 3.898615 3.923992 4.887921 0.000000 20 O 4.336301 4.557885 5.398689 2.335064 0.000000 21 C 4.671428 4.884009 5.689407 1.457032 1.457033 22 H 5.650581 5.738032 6.692728 2.080232 2.080228 23 H 4.831135 5.258491 5.739530 2.082963 2.082969 21 22 23 21 C 0.000000 22 H 1.097434 0.000000 23 H 1.097099 1.866467 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691101 1.0197386 0.9473163 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6008188461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381683370867E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000633284 -0.000264092 0.000382119 2 6 0.009477784 -0.001732407 0.006740112 3 6 0.009477138 0.001732505 0.006740878 4 6 0.000633214 0.000263037 0.000381598 5 1 -0.000173152 0.000034490 -0.000095822 6 1 -0.000173192 -0.000034575 -0.000095960 7 6 -0.009224005 0.000115148 -0.008244141 8 1 -0.000581033 -0.000019921 -0.000442318 9 6 -0.009224165 -0.000116224 -0.008244907 10 1 -0.000581170 0.000019811 -0.000442538 11 1 0.001421462 0.000240738 0.000965544 12 1 0.001421622 -0.000240627 0.000965342 13 6 0.002351704 0.000043079 0.001270425 14 1 -0.000588598 -0.000076917 0.000240186 15 1 0.000357176 0.000000456 -0.000721833 16 6 0.002351836 -0.000042059 0.001273011 17 1 -0.000588365 0.000076675 0.000240814 18 1 0.000356863 0.000000120 -0.000721398 19 8 -0.002954796 0.000031146 -0.000605162 20 8 -0.002952339 -0.000030781 -0.000603265 21 6 -0.001330746 0.000000317 0.000761779 22 1 -0.000163221 0.000000109 0.000223912 23 1 0.000052698 -0.000000028 0.000031625 ------------------------------------------------------------------- Cartesian Forces: Max 0.009477784 RMS 0.003017063 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593014 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.09379 # 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 0.648120 -0.730116 1.443192 2 6 0 1.207907 -1.411352 0.427565 3 6 0 1.207654 1.411324 0.427861 4 6 0 0.647939 0.729783 1.443322 5 1 0 0.082073 -1.228431 2.226690 6 1 0 0.081700 1.227823 2.226855 7 6 0 -0.758742 -0.673384 -1.125981 8 1 0 -0.247797 -1.450665 -1.650162 9 6 0 -0.758715 0.673321 -1.126020 10 1 0 -0.247712 1.450547 -1.650223 11 1 0 1.075655 2.485863 0.316282 12 1 0 1.076158 -2.485909 0.315839 13 6 0 2.138235 0.772127 -0.563093 14 1 0 1.945665 1.150970 -1.585007 15 1 0 3.163841 1.125451 -0.310783 16 6 0 2.138185 -0.771795 -0.563442 17 1 0 1.945197 -1.150170 -1.585454 18 1 0 3.163862 -1.125300 -0.311695 19 8 0 -1.733849 -1.167486 -0.243757 20 8 0 -1.733850 1.167508 -0.243872 21 6 0 -2.385984 0.000039 0.334875 22 1 0 -3.436124 0.000027 0.015970 23 1 0 -2.202240 0.000087 1.416423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344970 0.000000 3 C 2.435106 2.822676 0.000000 4 C 1.459899 2.435115 1.344969 0.000000 5 H 1.087472 2.130214 3.386890 2.183683 0.000000 6 H 2.183685 3.386891 2.130217 1.087471 2.456254 7 C 2.929698 2.612625 3.259929 3.247914 3.500778 8 H 3.300106 2.537237 3.824590 3.889259 3.897202 9 C 3.248026 3.259922 2.612624 2.929741 3.945156 10 H 3.889348 3.824461 2.537334 3.300260 4.723996 11 H 3.434419 3.901047 1.088352 2.130019 4.293350 12 H 2.130012 1.088353 3.901059 3.434423 2.494155 13 C 2.915880 2.571866 1.502179 2.499696 4.001615 14 H 3.793692 3.340693 2.159649 3.321487 4.864521 15 H 3.584468 3.287280 2.110446 3.092443 4.634310 16 C 2.499722 1.502180 2.571881 2.915934 3.495847 17 H 3.321378 2.159643 3.340458 3.793493 4.243795 18 H 3.092695 2.110472 3.287576 3.584870 3.993928 19 O 2.951418 3.027223 3.969102 3.481204 3.066659 20 O 3.481514 3.969292 3.027064 2.951464 3.891244 21 C 3.311688 3.862210 3.861943 3.311475 3.343562 22 H 4.387610 4.871183 4.870943 4.387419 4.332910 23 H 2.942527 3.820877 3.820500 2.942226 2.717329 6 7 8 9 10 6 H 0.000000 7 C 3.944925 0.000000 8 H 4.723782 1.067706 0.000000 9 C 3.500792 1.346704 2.246569 0.000000 10 H 3.897416 2.246567 2.901212 1.067705 0.000000 11 H 2.494174 3.927592 4.595071 2.954736 2.586566 12 H 4.293336 2.954818 2.586454 3.927651 4.594966 13 C 3.495826 3.286155 3.437393 2.952790 2.708293 14 H 4.243886 3.294357 3.403532 2.784330 2.214702 15 H 3.993705 4.391698 4.479909 4.031808 3.679467 16 C 4.001669 2.952679 2.708271 3.285860 3.436917 17 H 4.864275 2.783833 2.214432 3.293530 3.402467 18 H 4.634776 4.031639 3.679236 4.391443 4.479452 19 O 3.890713 1.404738 2.065554 2.262266 3.322777 20 O 3.066651 2.262263 3.322775 1.404740 2.065561 21 C 3.343128 2.288124 3.258336 2.288128 3.258343 22 H 4.332503 2.987626 3.878908 2.987639 3.878940 23 H 2.716711 3.000177 3.915158 3.000171 3.915141 11 12 13 14 15 11 H 0.000000 12 H 4.971772 0.000000 13 C 2.199833 3.537701 0.000000 14 H 2.480677 4.194776 1.106758 0.000000 15 H 2.569912 4.218174 1.113717 1.763023 0.000000 16 C 3.537686 2.199823 1.543922 2.185791 2.171486 17 H 4.194454 2.480794 2.185798 2.301141 2.878946 18 H 4.218467 2.569739 2.171485 2.878669 2.250752 19 O 4.642621 3.153970 4.342478 4.551156 5.408274 20 O 3.153594 4.642938 3.905287 3.916344 4.898328 21 C 4.261762 4.262244 4.676646 4.875836 5.699472 22 H 5.160012 5.160474 5.657290 5.731619 6.703200 23 H 4.258403 4.259032 4.832623 5.247688 5.748435 16 17 18 19 20 16 C 0.000000 17 H 1.106761 0.000000 18 H 1.113713 1.763015 0.000000 19 O 3.905306 3.916099 4.898364 0.000000 20 O 4.342312 4.550480 5.408249 2.334994 0.000000 21 C 4.676623 4.875426 5.699582 1.457123 1.457125 22 H 5.657238 5.731155 6.703249 2.080453 2.080449 23 H 4.832696 5.247436 5.748734 2.082982 2.082988 21 22 23 21 C 0.000000 22 H 1.097495 0.000000 23 H 1.097045 1.866478 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626177 1.0131522 0.9425735 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1273618226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400780361583E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710848 -0.000196644 0.000397978 2 6 0.008560182 -0.001337336 0.006031633 3 6 0.008559577 0.001337391 0.006032176 4 6 0.000710868 0.000195674 0.000397494 5 1 -0.000120381 0.000023515 -0.000073169 6 1 -0.000120394 -0.000023584 -0.000073281 7 6 -0.008364783 0.000078321 -0.007278955 8 1 -0.000580805 -0.000013566 -0.000452675 9 6 -0.008364924 -0.000079285 -0.007279609 10 1 -0.000580934 0.000013465 -0.000452881 11 1 0.001310500 0.000188184 0.000892148 12 1 0.001310643 -0.000188083 0.000891969 13 6 0.002309019 0.000029187 0.001195025 14 1 -0.000515170 -0.000070079 0.000235639 15 1 0.000318102 0.000006780 -0.000643516 16 6 0.002309150 -0.000028216 0.001197355 17 1 -0.000514956 0.000069868 0.000236196 18 1 0.000317830 -0.000006262 -0.000643122 19 8 -0.002972400 0.000049030 -0.000800585 20 8 -0.002970091 -0.000048743 -0.000798827 21 6 -0.001230464 0.000000306 0.000727370 22 1 -0.000157364 0.000000103 0.000235790 23 1 0.000075947 -0.000000026 0.000025848 ------------------------------------------------------------------- Cartesian Forces: Max 0.008560182 RMS 0.002725947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002845863 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.35165 # 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 0.649376 -0.730379 1.443927 2 6 0 1.221735 -1.413332 0.437227 3 6 0 1.221481 1.413304 0.437524 4 6 0 0.649195 0.730045 1.444056 5 1 0 0.080022 -1.228073 2.225509 6 1 0 0.079648 1.227463 2.225671 7 6 0 -0.772248 -0.673235 -1.137618 8 1 0 -0.259330 -1.450867 -1.659141 9 6 0 -0.772221 0.673170 -1.137659 10 1 0 -0.259247 1.450747 -1.659206 11 1 0 1.100858 2.489953 0.333383 12 1 0 1.101364 -2.489996 0.332936 13 6 0 2.142070 0.772126 -0.561104 14 1 0 1.935848 1.149836 -1.581046 15 1 0 3.170691 1.125858 -0.322814 16 6 0 2.142020 -0.771792 -0.561449 17 1 0 1.935384 -1.149040 -1.581481 18 1 0 3.170707 -1.125698 -0.323719 19 8 0 -1.737658 -1.167432 -0.244875 20 8 0 -1.737656 1.167454 -0.244987 21 6 0 -2.387994 0.000039 0.336089 22 1 0 -3.439294 0.000029 0.020838 23 1 0 -2.200464 0.000086 1.416940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344419 0.000000 3 C 2.436294 2.826636 0.000000 4 C 1.460424 2.436303 1.344419 0.000000 5 H 1.087536 2.129737 3.387726 2.183770 0.000000 6 H 2.183772 3.387727 2.129740 1.087535 2.455536 7 C 2.947653 2.646479 3.287806 3.264159 3.513521 8 H 3.312684 2.567045 3.846072 3.900208 3.905803 9 C 3.264273 3.287799 2.646478 2.947696 3.956253 10 H 3.900301 3.845945 2.567145 3.312841 4.730982 11 H 3.436231 3.906537 1.088379 2.129524 4.294877 12 H 2.129518 1.088380 3.906548 3.436235 2.493476 13 C 2.916471 2.572919 1.501948 2.500222 4.002255 14 H 3.786909 3.339643 2.157396 3.314052 4.856789 15 H 3.594999 3.289921 2.111909 3.104262 4.646201 16 C 2.500247 1.501950 2.572933 2.916521 3.496736 17 H 3.313938 2.157390 3.339408 3.786703 4.235775 18 H 3.104506 2.111934 3.290213 3.595390 4.007665 19 O 2.956518 3.046923 3.985269 3.485681 3.067642 20 O 3.485990 3.985457 3.046761 2.956560 3.891767 21 C 3.314579 3.877884 3.877617 3.314365 3.342045 22 H 4.390433 4.888370 4.888128 4.390241 4.330634 23 H 2.942090 3.830017 3.829640 2.941790 2.713443 6 7 8 9 10 6 H 0.000000 7 C 3.956020 0.000000 8 H 4.730763 1.067606 0.000000 9 C 3.513533 1.346405 2.246449 0.000000 10 H 3.906019 2.246447 2.901614 1.067605 0.000000 11 H 2.493493 3.959562 4.620641 2.995512 2.626832 12 H 4.294864 2.995592 2.626718 3.959621 4.620536 13 C 3.496717 3.303738 3.451681 2.972423 2.726294 14 H 4.235871 3.294541 3.404198 2.785219 2.217003 15 H 4.007449 4.409922 4.493364 4.051599 3.695398 16 C 4.002305 2.972312 2.726270 3.303443 3.451208 17 H 4.856535 2.784722 2.216732 3.293715 3.403137 18 H 4.646655 4.051425 3.695164 4.409661 4.492903 19 O 3.891237 1.404720 2.065415 2.262068 3.322785 20 O 3.067629 2.262065 3.322783 1.404722 2.065421 21 C 3.341609 2.288175 3.258417 2.288178 3.258423 22 H 4.330224 2.984701 3.878093 2.984714 3.878123 23 H 2.712823 3.003153 3.916061 3.003147 3.916046 11 12 13 14 15 11 H 0.000000 12 H 4.979950 0.000000 13 C 2.198899 3.538901 0.000000 14 H 2.481564 4.196197 1.107011 0.000000 15 H 2.564285 4.217408 1.113539 1.763110 0.000000 16 C 3.538888 2.198889 1.543919 2.185118 2.171679 17 H 4.195880 2.481682 2.185125 2.298876 2.878435 18 H 4.217699 2.564115 2.171677 2.878159 2.251556 19 O 4.665621 3.184821 4.349043 4.544198 5.418224 20 O 3.184443 4.665938 3.912606 3.908964 4.909140 21 C 4.286230 4.286712 4.682152 4.867551 5.709693 22 H 5.187523 5.187987 5.664487 5.725404 6.713978 23 H 4.274606 4.275236 4.833870 5.236308 5.757031 16 17 18 19 20 16 C 0.000000 17 H 1.107013 0.000000 18 H 1.113536 1.763103 0.000000 19 O 3.912627 3.908721 4.909176 0.000000 20 O 4.348874 4.543521 5.418188 2.334887 0.000000 21 C 4.682128 4.867140 5.709797 1.457204 1.457205 22 H 5.664436 5.724942 6.714022 2.080657 2.080654 23 H 4.833941 5.236053 5.757322 2.083006 2.083012 21 22 23 21 C 0.000000 22 H 1.097550 0.000000 23 H 1.096999 1.866494 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8564015 1.0064123 0.9377201 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6501321167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418043436724E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797455 -0.000147364 0.000413816 2 6 0.007699313 -0.001016100 0.005372921 3 6 0.007698755 0.001016133 0.005373297 4 6 0.000797533 0.000146492 0.000413383 5 1 -0.000076515 0.000015580 -0.000053972 6 1 -0.000076510 -0.000015636 -0.000054059 7 6 -0.007560796 0.000053134 -0.006401075 8 1 -0.000567442 -0.000009209 -0.000446961 9 6 -0.007560912 -0.000053992 -0.006401628 10 1 -0.000567560 0.000009118 -0.000447148 11 1 0.001191884 0.000141296 0.000812933 12 1 0.001192010 -0.000141204 0.000812778 13 6 0.002244396 0.000019847 0.001123546 14 1 -0.000442940 -0.000062566 0.000228597 15 1 0.000282446 0.000009982 -0.000565739 16 6 0.002244536 -0.000018945 0.001125622 17 1 -0.000442744 0.000062380 0.000229085 18 1 0.000282213 -0.000009524 -0.000565384 19 8 -0.002976721 0.000055226 -0.000965779 20 8 -0.002974567 -0.000055011 -0.000964172 21 6 -0.001130549 0.000000290 0.000694065 22 1 -0.000150505 0.000000097 0.000245923 23 1 0.000097220 -0.000000025 0.000019951 ------------------------------------------------------------------- Cartesian Forces: Max 0.007699313 RMS 0.002458086 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114058 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.60952 # 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 0.650936 -0.730586 1.444777 2 6 0 1.235513 -1.414985 0.446752 3 6 0 1.235258 1.414957 0.447048 4 6 0 0.650755 0.730250 1.444905 5 1 0 0.078655 -1.227819 2.224585 6 1 0 0.078282 1.227208 2.224746 7 6 0 -0.785776 -0.673120 -1.148962 8 1 0 -0.271728 -1.450992 -1.668845 9 6 0 -0.785750 0.673054 -1.149004 10 1 0 -0.271648 1.450871 -1.668914 11 1 0 1.126141 2.493579 0.350554 12 1 0 1.126649 -2.493620 0.350104 13 6 0 2.146192 0.772112 -0.559024 14 1 0 1.926533 1.148746 -1.576823 15 1 0 3.177521 1.126349 -0.334462 16 6 0 2.146142 -0.771776 -0.559366 17 1 0 1.926073 -1.147953 -1.577247 18 1 0 3.177531 -1.126178 -0.335359 19 8 0 -1.741881 -1.167369 -0.246327 20 8 0 -1.741876 1.167391 -0.246437 21 6 0 -2.390038 0.000040 0.337374 22 1 0 -3.442673 0.000031 0.026441 23 1 0 -2.198040 0.000086 1.417405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343944 0.000000 3 C 2.437262 2.829942 0.000000 4 C 1.460836 2.437270 1.343944 0.000000 5 H 1.087587 2.129329 3.388455 2.183857 0.000000 6 H 2.183859 3.388456 2.129331 1.087586 2.455027 7 C 2.965624 2.679977 3.315402 3.280430 3.526436 8 H 3.326400 2.597849 3.868032 3.912062 3.915529 9 C 3.280544 3.315395 2.679976 2.965667 3.967570 10 H 3.912159 3.867907 2.597952 3.326559 4.738927 11 H 3.437787 3.911277 1.088413 2.129066 4.296279 12 H 2.129061 1.088414 3.911287 3.437790 2.492834 13 C 2.917037 2.573774 1.501743 2.500763 4.002862 14 H 3.780092 3.338425 2.155176 3.306597 4.849063 15 H 3.605208 3.292426 2.113395 3.115700 4.657660 16 C 2.500785 1.501745 2.573787 2.917082 3.497550 17 H 3.306478 2.155169 3.338189 3.779880 4.227678 18 H 3.115937 2.113420 3.292713 3.605588 4.020781 19 O 2.962463 3.067009 4.001566 3.490836 3.069758 20 O 3.491142 4.001752 3.066844 2.962501 3.893240 21 C 3.317783 3.893441 3.893172 3.317568 3.341205 22 H 4.393531 4.905543 4.905299 4.393338 4.328880 23 H 2.941308 3.838473 3.838096 2.941008 2.709728 6 7 8 9 10 6 H 0.000000 7 C 3.967335 0.000000 8 H 4.738704 1.067524 0.000000 9 C 3.526447 1.346173 2.246335 0.000000 10 H 3.915746 2.246333 2.901863 1.067523 0.000000 11 H 2.492849 3.991485 4.646681 3.036167 2.668203 12 H 4.296268 3.036246 2.668087 3.991543 4.646577 13 C 3.497533 3.321620 3.467020 2.992352 2.745637 14 H 4.227779 3.295281 3.405798 2.786716 2.220757 15 H 4.020572 4.428230 4.507836 4.071421 3.712525 16 C 4.002906 2.992240 2.745610 3.321324 3.466549 17 H 4.848801 2.786219 2.220485 3.294456 3.404742 18 H 4.658102 4.071243 3.712287 4.427962 4.507371 19 O 3.892710 1.404695 2.065272 2.261895 3.322728 20 O 3.069739 2.261893 3.322726 1.404697 2.065277 21 C 3.340766 2.288230 3.258473 2.288233 3.258478 22 H 4.328468 2.982249 3.877416 2.982260 3.877443 23 H 2.709108 3.005650 3.916789 3.005645 3.916775 11 12 13 14 15 11 H 0.000000 12 H 4.987199 0.000000 13 C 2.198018 3.539913 0.000000 14 H 2.482737 4.197581 1.107257 0.000000 15 H 2.558657 4.216501 1.113352 1.763216 0.000000 16 C 3.539901 2.198010 1.543887 2.184456 2.171912 17 H 4.197269 2.482857 2.184463 2.296699 2.878035 18 H 4.216790 2.558490 2.171910 2.877761 2.252528 19 O 4.688748 3.216075 4.356200 4.537826 5.428575 20 O 3.215694 4.689062 3.920590 3.902242 4.920355 21 C 4.310618 4.311101 4.687964 4.859677 5.719934 22 H 5.215064 5.215531 5.672238 5.719998 6.725014 23 H 4.290204 4.290834 4.834733 5.224645 5.764907 16 17 18 19 20 16 C 0.000000 17 H 1.107259 0.000000 18 H 1.113348 1.763210 0.000000 19 O 3.920614 3.902001 4.920391 0.000000 20 O 4.356028 4.537149 5.428530 2.334760 0.000000 21 C 4.687939 4.859267 5.720032 1.457277 1.457278 22 H 5.672187 5.719538 6.725054 2.080845 2.080842 23 H 4.834802 5.224389 5.765190 2.083035 2.083041 21 22 23 21 C 0.000000 22 H 1.097597 0.000000 23 H 1.096964 1.866519 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504499 0.9995180 0.9327445 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1688476922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433598001345E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000888254 -0.000111332 0.000430821 2 6 0.006895223 -0.000760206 0.004762783 3 6 0.006894713 0.000760232 0.004763036 4 6 0.000888365 0.000110566 0.000430450 5 1 -0.000039812 0.000010077 -0.000037411 6 1 -0.000039794 -0.000010122 -0.000037477 7 6 -0.006814908 0.000035874 -0.005610966 8 1 -0.000544885 -0.000006172 -0.000430130 9 6 -0.006814998 -0.000036634 -0.005611431 10 1 -0.000544990 0.000006089 -0.000430296 11 1 0.001070803 0.000101183 0.000731347 12 1 0.001070911 -0.000101103 0.000731215 13 6 0.002165056 0.000014131 0.001058549 14 1 -0.000373678 -0.000055046 0.000219367 15 1 0.000250580 0.000011143 -0.000490349 16 6 0.002165209 -0.000013312 0.001060377 17 1 -0.000373499 0.000054882 0.000219790 18 1 0.000250384 -0.000010741 -0.000490030 19 8 -0.002967288 0.000053795 -0.001100324 20 8 -0.002965292 -0.000053641 -0.001098872 21 6 -0.001033483 0.000000270 0.000661660 22 1 -0.000142723 0.000000090 0.000253976 23 1 0.000115853 -0.000000023 0.000013917 ------------------------------------------------------------------- Cartesian Forces: Max 0.006895223 RMS 0.002213368 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374182 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.86738 # 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 0.652861 -0.730747 1.445763 2 6 0 1.249217 -1.416348 0.456118 3 6 0 1.248961 1.416319 0.456415 4 6 0 0.652680 0.730410 1.445890 5 1 0 0.077986 -1.227644 2.223933 6 1 0 0.077613 1.227032 2.224093 7 6 0 -0.799328 -0.673030 -1.160019 8 1 0 -0.284883 -1.451061 -1.679133 9 6 0 -0.799302 0.672963 -1.160061 10 1 0 -0.284806 1.450938 -1.679207 11 1 0 1.151278 2.496734 0.367633 12 1 0 1.151789 -2.496774 0.367179 13 6 0 2.150605 0.772087 -0.556838 14 1 0 1.917839 1.147709 -1.572352 15 1 0 3.184343 1.126894 -0.345605 16 6 0 2.150556 -0.771750 -0.557176 17 1 0 1.917382 -1.146920 -1.572767 18 1 0 3.184349 -1.126714 -0.346496 19 8 0 -1.746554 -1.167304 -0.248133 20 8 0 -1.746545 1.167327 -0.248241 21 6 0 -2.392115 0.000040 0.338736 22 1 0 -3.446264 0.000033 0.032839 23 1 0 -2.194910 0.000085 1.417805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343535 0.000000 3 C 2.438040 2.832667 0.000000 4 C 1.461157 2.438047 1.343534 0.000000 5 H 1.087629 2.128981 3.389077 2.183941 0.000000 6 H 2.183943 3.389077 2.128983 1.087628 2.454676 7 C 2.983669 2.713108 3.342713 3.296776 3.539549 8 H 3.341136 2.629442 3.890388 3.924744 3.926260 9 C 3.296892 3.342706 2.713108 2.983712 3.979115 10 H 3.924844 3.890265 2.629548 3.341298 4.747728 11 H 3.439102 3.915307 1.088449 2.128648 4.297534 12 H 2.128643 1.088450 3.915316 3.439105 2.492244 13 C 2.917560 2.574456 1.501559 2.501287 4.003419 14 H 3.773299 3.337084 2.153008 3.299174 4.841398 15 H 3.615001 3.294776 2.114877 3.126655 4.668600 16 C 2.501307 1.501560 2.574468 2.917600 3.498279 17 H 3.299051 2.153000 3.336848 3.773079 4.219576 18 H 3.126885 2.114902 3.295058 3.615370 4.033210 19 O 2.969352 3.087496 4.018035 3.496763 3.073060 20 O 3.497067 4.018219 3.087328 2.969387 3.895695 21 C 3.321360 3.908865 3.908596 3.321145 3.341043 22 H 4.396955 4.922686 4.922440 4.396760 4.327634 23 H 2.940186 3.846185 3.845808 2.939886 2.706144 6 7 8 9 10 6 H 0.000000 7 C 3.978878 0.000000 8 H 4.747500 1.067458 0.000000 9 C 3.539558 1.345993 2.246228 0.000000 10 H 3.926478 2.246226 2.901999 1.067457 0.000000 11 H 2.492257 4.023182 4.672997 3.076484 2.710273 12 H 4.297524 3.076562 2.710155 4.023239 4.672893 13 C 3.498263 3.339805 3.483323 3.012583 2.766184 14 H 4.219682 3.296681 3.408371 2.788946 2.225985 15 H 4.033007 4.446643 4.523238 4.091310 3.730750 16 C 4.003458 3.012471 2.766155 3.339509 3.482855 17 H 4.841130 2.788449 2.225711 3.295857 3.407319 18 H 4.669031 4.091128 3.730509 4.446369 4.522769 19 O 3.895167 1.404663 2.065130 2.261743 3.322630 20 O 3.073036 2.261741 3.322629 1.404665 2.065135 21 C 3.340604 2.288287 3.258514 2.288290 3.258519 22 H 4.327219 2.980301 3.876964 2.980311 3.876989 23 H 2.705524 3.007642 3.917277 3.007637 3.917264 11 12 13 14 15 11 H 0.000000 12 H 4.993508 0.000000 13 C 2.197205 3.540747 0.000000 14 H 2.484155 4.198913 1.107493 0.000000 15 H 2.553140 4.215484 1.113158 1.763342 0.000000 16 C 3.540737 2.197197 1.543837 2.183818 2.172171 17 H 4.198604 2.484276 2.183825 2.294628 2.877732 18 H 4.215772 2.552977 2.172168 2.877459 2.253608 19 O 4.711876 3.247536 4.363987 4.532175 5.439355 20 O 3.247153 4.712188 3.929278 3.896327 4.932015 21 C 4.334737 4.335221 4.694083 4.852329 5.730183 22 H 5.242422 5.242892 5.680557 5.715540 6.736318 23 H 4.305008 4.305638 4.835153 5.212752 5.771973 16 17 18 19 20 16 C 0.000000 17 H 1.107495 0.000000 18 H 1.113155 1.763336 0.000000 19 O 3.929304 3.896087 4.932050 0.000000 20 O 4.363812 4.531497 5.439300 2.334631 0.000000 21 C 4.694057 4.851920 5.730276 1.457346 1.457347 22 H 5.680507 5.715083 6.736355 2.081018 2.081015 23 H 4.835220 5.212494 5.772249 2.083068 2.083073 21 22 23 21 C 0.000000 22 H 1.097635 0.000000 23 H 1.096941 1.866552 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447485 0.9924686 0.9276354 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6830534475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447575096403E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000978295 -0.000084857 0.000449728 2 6 0.006147532 -0.000560277 0.004199808 3 6 0.006147075 0.000560306 0.004199978 4 6 0.000978420 0.000084199 0.000449416 5 1 -0.000008896 0.000006422 -0.000022812 6 1 -0.000008871 -0.000006458 -0.000022860 7 6 -0.006128192 0.000024063 -0.004906229 8 1 -0.000516133 -0.000004015 -0.000405925 9 6 -0.006128244 -0.000024734 -0.004906602 10 1 -0.000516222 0.000003941 -0.000406069 11 1 0.000951181 0.000068219 0.000650017 12 1 0.000951275 -0.000068150 0.000649907 13 6 0.002076396 0.000011002 0.001000555 14 1 -0.000308559 -0.000047919 0.000208257 15 1 0.000222617 0.000011066 -0.000418645 16 6 0.002076558 -0.000010272 0.001002146 17 1 -0.000308394 0.000047774 0.000208617 18 1 0.000222457 -0.000010718 -0.000418361 19 8 -0.002943139 0.000048058 -0.001204528 20 8 -0.002941304 -0.000047958 -0.001203236 21 6 -0.000941142 0.000000245 0.000629518 22 1 -0.000134059 0.000000086 0.000259630 23 1 0.000131349 -0.000000023 0.000007689 ------------------------------------------------------------------- Cartesian Forces: Max 0.006147532 RMS 0.001991156 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003606279 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12523 # 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 0.655212 -0.730872 1.446909 2 6 0 1.262816 -1.417455 0.465299 3 6 0 1.262559 1.417427 0.465597 4 6 0 0.655031 0.730532 1.447036 5 1 0 0.078042 -1.227527 2.223579 6 1 0 0.077670 1.226914 2.223738 7 6 0 -0.812905 -0.672961 -1.170795 8 1 0 -0.298694 -1.451089 -1.689880 9 6 0 -0.812879 0.672891 -1.170838 10 1 0 -0.298619 1.450963 -1.689958 11 1 0 1.176054 2.499431 0.384455 12 1 0 1.176568 -2.499469 0.383999 13 6 0 2.155317 0.772057 -0.554529 14 1 0 1.909886 1.146730 -1.567653 15 1 0 3.191175 1.127470 -0.356122 16 6 0 2.155268 -0.771718 -0.554864 17 1 0 1.909434 -1.145944 -1.568058 18 1 0 3.191176 -1.127281 -0.357006 19 8 0 -1.751706 -1.167243 -0.250305 20 8 0 -1.751695 1.167266 -0.250411 21 6 0 -2.394220 0.000041 0.340180 22 1 0 -3.450065 0.000035 0.040085 23 1 0 -2.191029 0.000085 1.418127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.438653 2.834882 0.000000 4 C 1.461404 2.438659 1.343181 0.000000 5 H 1.087661 2.128687 3.389595 2.184017 0.000000 6 H 2.184019 3.389596 2.128688 1.087661 2.454440 7 C 3.001848 2.745850 3.369725 3.313256 3.552901 8 H 3.356798 2.661624 3.913052 3.938186 3.937902 9 C 3.313373 3.369718 2.745850 3.001890 3.990914 10 H 3.938290 3.912932 2.661732 3.356962 4.757305 11 H 3.440195 3.918681 1.088486 2.128273 4.298630 12 H 2.128268 1.088486 3.918689 3.440197 2.491716 13 C 2.918023 2.574989 1.501391 2.501768 4.003909 14 H 3.766587 3.335662 2.150911 3.291843 4.833859 15 H 3.624288 3.296960 2.116331 3.137031 4.678938 16 C 2.501785 1.501393 2.574999 2.918059 3.498910 17 H 3.291715 2.150901 3.335427 3.766362 4.211551 18 H 3.137254 2.116356 3.297238 3.624648 4.044882 19 O 2.977282 3.108382 4.034703 3.503556 3.077616 20 O 3.503858 4.034885 3.108210 2.977313 3.899179 21 C 3.325374 3.924138 3.923868 3.325159 3.341586 22 H 4.400759 4.939771 4.939522 4.400563 4.326904 23 H 2.938743 3.853095 3.852718 2.938443 2.702677 6 7 8 9 10 6 H 0.000000 7 C 3.990676 0.000000 8 H 4.757074 1.067402 0.000000 9 C 3.552909 1.345852 2.246126 0.000000 10 H 3.938122 2.246124 2.902052 1.067401 0.000000 11 H 2.491728 4.054482 4.699400 3.116254 2.752659 12 H 4.298621 3.116331 2.752539 4.054539 4.699296 13 C 3.498896 3.358303 3.500510 3.033126 2.787815 14 H 4.211661 3.298843 3.411954 2.792030 2.232713 15 H 4.044685 4.465188 4.539501 4.111308 3.749991 16 C 4.003944 3.033014 2.787783 3.358008 3.500044 17 H 4.833584 2.791534 2.232439 3.298020 3.410907 18 H 4.679358 4.111123 3.749747 4.464908 4.539028 19 O 3.898653 1.404622 2.064991 2.261609 3.322510 20 O 3.077588 2.261607 3.322509 1.404624 2.064996 21 C 3.341145 2.288347 3.258550 2.288349 3.258555 22 H 4.326487 2.978886 3.876813 2.978896 3.876836 23 H 2.702057 3.009107 3.917466 3.009104 3.917455 11 12 13 14 15 11 H 0.000000 12 H 4.998900 0.000000 13 C 2.196468 3.541421 0.000000 14 H 2.485767 4.200175 1.107718 0.000000 15 H 2.547832 4.214393 1.112963 1.763486 0.000000 16 C 3.541411 2.196461 1.543774 2.183208 2.172445 17 H 4.199871 2.485890 2.183215 2.292675 2.877510 18 H 4.214680 2.547672 2.172442 2.877239 2.254752 19 O 4.734892 3.279017 4.372444 4.527376 5.450595 20 O 3.278632 4.735202 3.938708 3.891365 4.944160 21 C 4.358413 4.358898 4.700510 4.845622 5.740433 22 H 5.269397 5.269870 5.689454 5.712163 6.747901 23 H 4.318848 4.319478 4.835083 5.200690 5.778155 16 17 18 19 20 16 C 0.000000 17 H 1.107720 0.000000 18 H 1.112960 1.763480 0.000000 19 O 3.938736 3.891128 4.944196 0.000000 20 O 4.372266 4.526698 5.450531 2.334510 0.000000 21 C 4.700484 4.845213 5.740520 1.457412 1.457413 22 H 5.689405 5.711709 6.747934 2.081175 2.081172 23 H 4.835149 5.200430 5.778423 2.083104 2.083110 21 22 23 21 C 0.000000 22 H 1.097664 0.000000 23 H 1.096931 1.866594 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392811 0.9852642 0.9223833 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1922359944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460107648915E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001062880 -0.000065195 0.000470805 2 6 0.005455819 -0.000406898 0.003682730 3 6 0.005455406 0.000406933 0.003682839 4 6 0.001063009 0.000064644 0.000470557 5 1 0.000017211 0.000004112 -0.000009712 6 1 0.000017239 -0.000004142 -0.000009746 7 6 -0.005500306 0.000016019 -0.004282555 8 1 -0.000483458 -0.000002456 -0.000377168 9 6 -0.005500334 -0.000016613 -0.004282861 10 1 -0.000483531 0.000002389 -0.000377290 11 1 0.000835932 0.000042268 0.000570942 12 1 0.000836010 -0.000042208 0.000570850 13 6 0.001982355 0.000009469 0.000948757 14 1 -0.000248375 -0.000041358 0.000195534 15 1 0.000198470 0.000010309 -0.000351557 16 6 0.001982529 -0.000008831 0.000950119 17 1 -0.000248228 0.000041233 0.000195840 18 1 0.000198338 -0.000010011 -0.000351308 19 8 -0.002903267 0.000040499 -0.001279227 20 8 -0.002901591 -0.000040442 -0.001278084 21 6 -0.000854897 0.000000223 0.000596743 22 1 -0.000124552 0.000000076 0.000262585 23 1 0.000143342 -0.000000021 0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500334 RMS 0.001790467 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003791856 at pt 71 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.38308 # 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 0.658048 -0.730966 1.448244 2 6 0 1.276267 -1.418343 0.474263 3 6 0 1.276009 1.418315 0.474561 4 6 0 0.657868 0.730626 1.448370 5 1 0 0.078863 -1.227447 2.223559 6 1 0 0.078492 1.226834 2.223717 7 6 0 -0.826506 -0.672906 -1.181298 8 1 0 -0.313064 -1.451087 -1.700970 9 6 0 -0.826480 0.672836 -1.181343 10 1 0 -0.312990 1.450960 -1.701050 11 1 0 1.200259 2.501691 0.400861 12 1 0 1.200775 -2.501727 0.400401 13 6 0 2.160335 0.772023 -0.552080 14 1 0 1.902794 1.145812 -1.562754 15 1 0 3.198038 1.128060 -0.365890 16 6 0 2.160286 -0.771683 -0.552412 17 1 0 1.902346 -1.145029 -1.563150 18 1 0 3.198035 -1.127862 -0.366768 19 8 0 -1.757365 -1.167191 -0.252852 20 8 0 -1.757350 1.167214 -0.252956 21 6 0 -2.396355 0.000041 0.341704 22 1 0 -3.454072 0.000038 0.048210 23 1 0 -2.186367 0.000084 1.418351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342878 0.000000 3 C 2.439127 2.836658 0.000000 4 C 1.461592 2.439133 1.342877 0.000000 5 H 1.087687 2.128440 3.390016 2.184082 0.000000 6 H 2.184084 3.390017 2.128441 1.087686 2.454281 7 C 3.020226 2.778167 3.396416 3.329929 3.566548 8 H 3.373303 2.694194 3.935930 3.952331 3.950386 9 C 3.330046 3.396410 2.778167 3.020267 4.003009 10 H 3.952438 3.935813 2.694303 3.373469 4.767596 11 H 3.441087 3.921458 1.088520 2.127942 4.299562 12 H 2.127938 1.088520 3.921465 3.441089 2.491261 13 C 2.918414 2.575395 1.501238 2.502183 4.004320 14 H 3.760026 3.334196 2.148899 3.284675 4.826515 15 H 3.632989 3.298974 2.117735 3.146738 4.688594 16 C 2.502199 1.501239 2.575404 2.918445 3.499437 17 H 3.284542 2.148889 3.333960 3.759795 4.203694 18 H 3.146955 2.117759 3.299247 3.633339 4.055730 19 O 2.986342 3.129648 4.051583 3.511298 3.083501 20 O 3.511597 4.051763 3.129473 2.986368 3.903743 21 C 3.329891 3.939230 3.938960 3.329675 3.342874 22 H 4.404997 4.956756 4.956506 4.404800 4.326719 23 H 2.937009 3.859154 3.858777 2.936709 2.699344 6 7 8 9 10 6 H 0.000000 7 C 4.002769 0.000000 8 H 4.767362 1.067355 0.000000 9 C 3.566556 1.345742 2.246031 0.000000 10 H 3.950606 2.246029 2.902046 1.067354 0.000000 11 H 2.491271 4.085226 4.725705 3.155273 2.794994 12 H 4.299554 3.155350 2.794873 4.085282 4.725603 13 C 3.499424 3.377122 3.518503 3.053992 2.810413 14 H 4.203808 3.301867 3.416579 2.796089 2.240969 15 H 4.055538 4.483896 4.556563 4.131457 3.770177 16 C 4.004351 3.053880 2.810380 3.376827 3.518040 17 H 4.826234 2.795594 2.240693 3.301045 3.415536 18 H 4.689003 4.131268 3.769931 4.483610 4.556087 19 O 3.903219 1.404574 2.064860 2.261490 3.322380 20 O 3.083468 2.261489 3.322380 1.404575 2.064865 21 C 3.342433 2.288409 3.258587 2.288412 3.258591 22 H 4.326300 2.978027 3.877026 2.978036 3.877046 23 H 2.698724 3.010035 3.917310 3.010032 3.917301 11 12 13 14 15 11 H 0.000000 12 H 5.003419 0.000000 13 C 2.195813 3.541951 0.000000 14 H 2.487518 4.201351 1.107929 0.000000 15 H 2.542812 4.213266 1.112770 1.763648 0.000000 16 C 3.541943 2.195807 1.543706 2.182631 2.172726 17 H 4.201051 2.487642 2.182638 2.290841 2.877356 18 H 4.213552 2.542656 2.172723 2.877086 2.255922 19 O 4.757686 3.310335 4.381604 4.523559 5.462323 20 O 3.309948 4.757994 3.948912 3.887503 4.956829 21 C 4.381482 4.381967 4.707252 4.839672 5.750682 22 H 5.295794 5.296270 5.698936 5.709993 6.759769 23 H 4.331577 4.332206 4.834491 5.188536 5.783395 16 17 18 19 20 16 C 0.000000 17 H 1.107931 0.000000 18 H 1.112767 1.763642 0.000000 19 O 3.948943 3.887268 4.956865 0.000000 20 O 4.381423 4.522881 5.462249 2.334404 0.000000 21 C 4.707226 4.839264 5.750764 1.457476 1.457477 22 H 5.698888 5.709542 6.759800 2.081316 2.081314 23 H 4.834555 5.188275 5.783657 2.083145 2.083150 21 22 23 21 C 0.000000 22 H 1.097682 0.000000 23 H 1.096934 1.866645 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340311 0.9779067 0.9169813 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6959300528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000247 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471327564970E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001137812 -0.000050321 0.000493758 2 6 0.004819769 -0.000291228 0.003210558 3 6 0.004819402 0.000291271 0.003210629 4 6 0.001137930 0.000049870 0.000493567 5 1 0.000039154 0.000002726 0.000002141 6 1 0.000039183 -0.000002749 0.000002118 7 6 -0.004929762 0.000010593 -0.003734384 8 1 -0.000448609 -0.000001313 -0.000346004 9 6 -0.004929762 -0.000011120 -0.003734630 10 1 -0.000448666 0.000001252 -0.000346103 11 1 0.000727145 0.000022820 0.000495630 12 1 0.000727209 -0.000022769 0.000495555 13 6 0.001885630 0.000008751 0.000901603 14 1 -0.000193665 -0.000035406 0.000181491 15 1 0.000177917 0.000009233 -0.000289791 16 6 0.001885801 -0.000008199 0.000902754 17 1 -0.000193534 0.000035298 0.000181747 18 1 0.000177813 -0.000008980 -0.000289576 19 8 -0.002846927 0.000032815 -0.001325730 20 8 -0.002845409 -0.000032793 -0.001324734 21 6 -0.000775767 0.000000198 0.000562351 22 1 -0.000114273 0.000000070 0.000262610 23 1 0.000151609 -0.000000019 -0.000005560 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929762 RMS 0.001610074 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003914561 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64093 # 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 0.661422 -0.731038 1.449799 2 6 0 1.289523 -1.419044 0.482971 3 6 0 1.289264 1.419016 0.483269 4 6 0 0.661242 0.730696 1.449925 5 1 0 0.080490 -1.227391 2.223915 6 1 0 0.080120 1.226777 2.224072 7 6 0 -0.840127 -0.672864 -1.191539 8 1 0 -0.327896 -1.451064 -1.712293 9 6 0 -0.840101 0.672792 -1.191584 10 1 0 -0.327824 1.450935 -1.712377 11 1 0 1.223693 2.503548 0.416690 12 1 0 1.224212 -2.503582 0.416228 13 6 0 2.165665 0.771990 -0.549478 14 1 0 1.896677 1.144954 -1.557687 15 1 0 3.204953 1.128647 -0.374795 16 6 0 2.165617 -0.771648 -0.549806 17 1 0 1.896233 -1.144174 -1.558074 18 1 0 3.204946 -1.128441 -0.375666 19 8 0 -1.763545 -1.167148 -0.255775 20 8 0 -1.763528 1.167171 -0.255877 21 6 0 -2.398520 0.000042 0.343302 22 1 0 -3.458274 0.000040 0.057221 23 1 0 -2.180919 0.000083 1.418454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342617 0.000000 3 C 2.439487 2.838060 0.000000 4 C 1.461734 2.439492 1.342616 0.000000 5 H 1.087707 2.128234 3.390347 2.184134 0.000000 6 H 2.184136 3.390348 2.128234 1.087706 2.454168 7 C 3.038864 2.810014 3.422755 3.346852 3.580553 8 H 3.390577 2.726950 3.958922 3.967126 3.963653 9 C 3.346970 3.422749 2.810014 3.038906 4.015447 10 H 3.967237 3.958806 2.727060 3.390745 4.778551 11 H 3.441803 3.923704 1.088550 2.127658 4.300335 12 H 2.127655 1.088550 3.923710 3.441804 2.490883 13 C 2.918723 2.575695 1.501096 2.502520 4.004646 14 H 3.753688 3.332718 2.146990 3.277749 4.819448 15 H 3.641032 3.300813 2.119069 3.155698 4.697497 16 C 2.502534 1.501098 2.575704 2.918751 3.499856 17 H 3.277612 2.146979 3.332483 3.753452 4.196105 18 H 3.155909 2.119092 3.301082 3.641373 4.065690 19 O 2.996605 3.151258 4.068670 3.520059 3.090786 20 O 3.520355 4.068848 3.151079 2.996627 3.909437 21 C 3.334974 3.954108 3.953837 3.334758 3.344964 22 H 4.409721 4.973594 4.973342 4.409523 4.327124 23 H 2.935034 3.864327 3.863950 2.934734 2.696188 6 7 8 9 10 6 H 0.000000 7 C 4.015207 0.000000 8 H 4.778314 1.067315 0.000000 9 C 3.580560 1.345656 2.245942 0.000000 10 H 3.963874 2.245941 2.901999 1.067314 0.000000 11 H 2.490891 4.115257 4.751732 3.193346 2.836922 12 H 4.300328 3.193421 2.836800 4.115312 4.751629 13 C 3.499845 3.396267 3.537224 3.075186 2.833865 14 H 4.196222 3.305847 3.422271 2.801236 2.250769 15 H 4.065504 4.502797 4.574367 4.151795 3.791241 16 C 4.004673 3.075074 2.833830 3.395972 3.536763 17 H 4.819161 2.800741 2.250492 3.305027 3.421233 18 H 4.697896 4.151604 3.790993 4.502506 4.573887 19 O 3.908915 1.404518 2.064738 2.261386 3.322250 20 O 3.090750 2.261385 3.322250 1.404520 2.064742 21 C 3.344522 2.288477 3.258629 2.288479 3.258633 22 H 4.326703 2.977733 3.877648 2.977741 3.877666 23 H 2.695569 3.010423 3.916772 3.010420 3.916764 11 12 13 14 15 11 H 0.000000 12 H 5.007130 0.000000 13 C 2.195242 3.542357 0.000000 14 H 2.489347 4.202424 1.108126 0.000000 15 H 2.538147 4.212142 1.112581 1.763827 0.000000 16 C 3.542350 2.195236 1.543637 2.182090 2.173009 17 H 4.202128 2.489472 2.182096 2.289128 2.877258 18 H 4.212426 2.537994 2.173005 2.876989 2.257088 19 O 4.780148 3.341308 4.391493 4.520843 5.474561 20 O 3.340918 4.780454 3.959915 3.884882 4.970052 21 C 4.403789 4.404275 4.714313 4.834594 5.760930 22 H 5.321427 5.321906 5.709000 5.709138 6.771926 23 H 4.343069 4.343699 4.833363 5.176383 5.787661 16 17 18 19 20 16 C 0.000000 17 H 1.108128 0.000000 18 H 1.112578 1.763821 0.000000 19 O 3.959949 3.884648 4.970088 0.000000 20 O 4.391309 4.520164 5.474478 2.334319 0.000000 21 C 4.714286 4.834187 5.761008 1.457538 1.457539 22 H 5.708953 5.708691 6.771954 2.081442 2.081440 23 H 4.833425 5.176120 5.787916 2.083188 2.083193 21 22 23 21 C 0.000000 22 H 1.097689 0.000000 23 H 1.096951 1.866706 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289814 0.9704017 0.9114266 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1938158077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481363334367E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.79D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001199634 -0.000038776 0.000517684 2 6 0.004239079 -0.000205390 0.002782481 3 6 0.004238763 0.000205439 0.002782527 4 6 0.001199730 0.000038416 0.000517543 5 1 0.000057324 0.000001941 0.000012826 6 1 0.000057354 -0.000001959 0.000012812 7 6 -0.004414152 0.000006970 -0.003255343 8 1 -0.000412938 -0.000000462 -0.000314073 9 6 -0.004414124 -0.000007442 -0.003255541 10 1 -0.000412980 0.000000404 -0.000314152 11 1 0.000626317 0.000009134 0.000425242 12 1 0.000626370 -0.000009090 0.000425180 13 6 0.001787876 0.000008276 0.000857282 14 1 -0.000144798 -0.000030035 0.000166487 15 1 0.000160634 0.000008066 -0.000233854 16 6 0.001788041 -0.000007801 0.000858239 17 1 -0.000144687 0.000029945 0.000166699 18 1 0.000160551 -0.000007856 -0.000233674 19 8 -0.002773807 0.000026038 -0.001345831 20 8 -0.002772445 -0.000026041 -0.001344965 21 6 -0.000704436 0.000000178 0.000525491 22 1 -0.000103342 0.000000062 0.000259534 23 1 0.000156035 -0.000000017 -0.000012592 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414152 RMS 0.001448550 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964317 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.89877 # 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 0.665376 -0.731090 1.451606 2 6 0 1.302533 -1.419589 0.491386 3 6 0 1.302272 1.419561 0.491684 4 6 0 0.665197 0.730748 1.451731 5 1 0 0.082961 -1.227347 2.224690 6 1 0 0.082592 1.226732 2.224847 7 6 0 -0.853761 -0.672831 -1.201524 8 1 0 -0.343095 -1.451027 -1.723751 9 6 0 -0.853734 0.672757 -1.201569 10 1 0 -0.343025 1.450896 -1.723837 11 1 0 1.246172 2.505040 0.431793 12 1 0 1.246693 -2.505072 0.431329 13 6 0 2.171313 0.771957 -0.546714 14 1 0 1.891639 1.144157 -1.552495 15 1 0 3.211941 1.129220 -0.382730 16 6 0 2.171265 -0.771614 -0.547040 17 1 0 1.891199 -1.143380 -1.552874 18 1 0 3.211931 -1.129006 -0.383595 19 8 0 -1.770252 -1.167116 -0.259066 20 8 0 -1.770231 1.167139 -0.259166 21 6 0 -2.400719 0.000042 0.344963 22 1 0 -3.462653 0.000042 0.067094 23 1 0 -2.174711 0.000083 1.418410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342393 0.000000 3 C 2.439751 2.839151 0.000000 4 C 1.461838 2.439756 1.342393 0.000000 5 H 1.087722 2.128063 3.390598 2.184170 0.000000 6 H 2.184172 3.390598 2.128064 1.087721 2.454079 7 C 3.057821 2.841337 3.448701 3.364079 3.594979 8 H 3.408550 2.759694 3.981917 3.982522 3.977655 9 C 3.364197 3.448695 2.841336 3.057862 4.028281 10 H 3.982634 3.981804 2.759805 3.408718 4.790127 11 H 3.442365 3.925486 1.088576 2.127420 4.300959 12 H 2.127417 1.088576 3.925491 3.442367 2.490582 13 C 2.918951 2.575909 1.500964 2.502772 4.004886 14 H 3.747652 3.331260 2.145197 3.271153 4.812741 15 H 3.648360 3.302476 2.120314 3.163848 4.705588 16 C 2.502784 1.500965 2.575916 2.918975 3.500171 17 H 3.271012 2.145185 3.331024 3.747411 4.188886 18 H 3.164054 2.120338 3.302742 3.648693 4.074712 19 O 3.008123 3.173157 4.085943 3.529890 3.099528 20 O 3.530184 4.086119 3.172975 3.008141 3.916302 21 C 3.340682 3.968736 3.968464 3.340465 3.347913 22 H 4.414981 4.990227 4.989972 4.414781 4.328173 23 H 2.932884 3.868599 3.868223 2.932585 2.693279 6 7 8 9 10 6 H 0.000000 7 C 4.028040 0.000000 8 H 4.789887 1.067281 0.000000 9 C 3.594985 1.345588 2.245860 0.000000 10 H 3.977877 2.245858 2.901923 1.067281 0.000000 11 H 2.490588 4.144430 4.777301 3.230284 2.878108 12 H 4.300953 3.230360 2.877986 4.144485 4.777199 13 C 3.500160 3.415737 3.556589 3.096706 2.858054 14 H 4.189007 3.310869 3.429045 2.807569 2.262117 15 H 4.074529 4.521918 4.592853 4.172358 3.813113 16 C 4.004909 3.096594 2.858017 3.415442 3.556130 17 H 4.812449 2.807075 2.261839 3.310050 3.428010 18 H 4.705978 4.172164 3.812863 4.521622 4.592369 19 O 3.915783 1.404457 2.064627 2.261294 3.322126 20 O 3.099487 2.261293 3.322126 1.404458 2.064630 21 C 3.347471 2.288550 3.258680 2.288552 3.258683 22 H 4.327751 2.977997 3.878707 2.978004 3.878723 23 H 2.692661 3.010278 3.915828 3.010276 3.915821 11 12 13 14 15 11 H 0.000000 12 H 5.010112 0.000000 13 C 2.194752 3.542656 0.000000 14 H 2.491190 4.203378 1.108307 0.000000 15 H 2.533886 4.211053 1.112401 1.764021 0.000000 16 C 3.542650 2.194748 1.543571 2.181584 2.173286 17 H 4.203086 2.491316 2.181591 2.287537 2.877205 18 H 4.211337 2.533736 2.173282 2.876937 2.258226 19 O 4.802169 3.371755 4.402122 4.519335 5.487322 20 O 3.371363 4.802473 3.971728 3.883622 4.983849 21 C 4.425196 4.425683 4.721696 4.830495 5.771181 22 H 5.346124 5.346607 5.719631 5.709686 6.784363 23 H 4.353235 4.353864 4.831710 5.164338 5.790947 16 17 18 19 20 16 C 0.000000 17 H 1.108309 0.000000 18 H 1.112397 1.764016 0.000000 19 O 3.971764 3.883391 4.983885 0.000000 20 O 4.401935 4.518656 5.487231 2.334254 0.000000 21 C 4.721670 4.830089 5.771255 1.457600 1.457601 22 H 5.719585 5.709242 6.784389 2.081552 2.081550 23 H 4.831772 5.164074 5.791198 2.083235 2.083239 21 22 23 21 C 0.000000 22 H 1.097686 0.000000 23 H 1.096982 1.866776 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241157 0.9627585 0.9057211 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6858024949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490337935897E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001245725 -0.000029545 0.000541079 2 6 0.003713313 -0.000142688 0.002397795 3 6 0.003713042 0.000142746 0.002397825 4 6 0.001245804 0.000029264 0.000540969 5 1 0.000071993 0.000001516 0.000022302 6 1 0.000072015 -0.000001530 0.000022294 7 6 -0.003950307 0.000004601 -0.002838675 8 1 -0.000377507 0.000000173 -0.000282615 9 6 -0.003950252 -0.000005023 -0.002838810 10 1 -0.000377532 -0.000000224 -0.000282674 11 1 0.000534455 0.000000306 0.000360648 12 1 0.000534500 -0.000000271 0.000360600 13 6 0.001690025 0.000007698 0.000814181 14 1 -0.000102018 -0.000025204 0.000150894 15 1 0.000146186 0.000006941 -0.000184136 16 6 0.001690166 -0.000007290 0.000814956 17 1 -0.000101925 0.000025129 0.000151064 18 1 0.000146120 -0.000006768 -0.000183986 19 8 -0.002684182 0.000020691 -0.001341750 20 8 -0.002682958 -0.000020714 -0.001341021 21 6 -0.000641358 0.000000150 0.000485536 22 1 -0.000091966 0.000000058 0.000253310 23 1 0.000156660 -0.000000018 -0.000019787 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950307 RMS 0.001304316 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003942225 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15661 # 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 0.669941 -0.731128 1.453694 2 6 0 1.315245 -1.420005 0.499471 3 6 0 1.314984 1.419978 0.499770 4 6 0 0.669762 0.730785 1.453819 5 1 0 0.086304 -1.227306 2.225923 6 1 0 0.085936 1.226691 2.226079 7 6 0 -0.867397 -0.672805 -1.211262 8 1 0 -0.358568 -1.450980 -1.735250 9 6 0 -0.867370 0.672730 -1.211307 10 1 0 -0.358498 1.450847 -1.735339 11 1 0 1.267533 2.506212 0.446039 12 1 0 1.268056 -2.506243 0.445573 13 6 0 2.177275 0.771927 -0.543786 14 1 0 1.887760 1.143422 -1.547223 15 1 0 3.219022 1.129768 -0.389613 16 6 0 2.177228 -0.771583 -0.544110 17 1 0 1.887323 -1.142647 -1.547595 18 1 0 3.219008 -1.129547 -0.390473 19 8 0 -1.777476 -1.167093 -0.262708 20 8 0 -1.777452 1.167116 -0.262806 21 6 0 -2.402961 0.000043 0.346665 22 1 0 -3.467186 0.000045 0.077765 23 1 0 -2.167798 0.000082 1.418190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342203 0.000000 3 C 2.439940 2.839983 0.000000 4 C 1.461913 2.439944 1.342203 0.000000 5 H 1.087733 2.127925 3.390777 2.184190 0.000000 6 H 2.184192 3.390778 2.127925 1.087732 2.453997 7 C 3.077141 2.872080 3.474213 3.381653 3.609883 8 H 3.427153 2.792237 4.004808 3.998465 3.992346 9 C 3.381771 3.474208 2.872079 3.077181 4.041557 10 H 3.998579 4.004696 2.792348 3.427322 4.802286 11 H 3.442798 3.926871 1.088597 2.127227 4.301447 12 H 2.127224 1.088597 3.926875 3.442799 2.490354 13 C 2.919102 2.576053 1.500841 2.502941 4.005045 14 H 3.741994 3.329849 2.143533 3.264972 4.806478 15 H 3.654932 3.303964 2.121458 3.171144 4.712828 16 C 2.502952 1.500842 2.576060 2.919123 3.500389 17 H 3.264828 2.143521 3.329613 3.741749 4.182138 18 H 3.171346 2.121481 3.304227 3.655257 4.082759 19 O 3.020919 3.195279 4.103367 3.540816 3.109756 20 O 3.541106 4.103540 3.195094 3.020933 3.924361 21 C 3.347066 3.983082 3.982810 3.346849 3.351781 22 H 4.420816 5.006599 5.006341 4.420616 4.329926 23 H 2.930647 3.871987 3.871611 2.930348 2.690705 6 7 8 9 10 6 H 0.000000 7 C 4.041316 0.000000 8 H 4.802045 1.067252 0.000000 9 C 3.609888 1.345536 2.245784 0.000000 10 H 3.992568 2.245782 2.901828 1.067252 0.000000 11 H 2.490359 4.172616 4.802249 3.265925 2.918250 12 H 4.301442 3.266000 2.918128 4.172670 4.802147 13 C 3.500380 3.435521 3.576507 3.118539 2.882859 14 H 4.182262 3.316994 3.436898 2.815162 2.274989 15 H 4.082581 4.541277 4.611957 4.193169 3.835716 16 C 4.005065 3.118427 2.882821 3.435225 3.576049 17 H 4.806181 2.814668 2.274711 3.316176 3.435866 18 H 4.713210 4.192972 3.835465 4.540976 4.611470 19 O 3.923846 1.404392 2.064527 2.261213 3.322010 20 O 3.109712 2.261212 3.322010 1.404393 2.064531 21 C 3.351338 2.288627 3.258739 2.288629 3.258742 22 H 4.329502 2.978795 3.880207 2.978801 3.880221 23 H 2.690087 3.009624 3.914471 3.009622 3.914464 11 12 13 14 15 11 H 0.000000 12 H 5.012455 0.000000 13 C 2.194340 3.542868 0.000000 14 H 2.492984 4.204203 1.108473 0.000000 15 H 2.530064 4.210033 1.112231 1.764229 0.000000 16 C 3.542863 2.194336 1.543510 2.181117 2.173554 17 H 4.203914 2.493111 2.181123 2.286069 2.877188 18 H 4.210315 2.529917 2.173550 2.876922 2.259315 19 O 4.823647 3.401507 4.413486 4.519117 5.500606 20 O 3.401113 4.823949 3.984342 3.883822 4.998222 21 C 4.445592 4.446079 4.729404 4.827465 5.781442 22 H 5.369736 5.370222 5.730800 5.711686 6.797065 23 H 4.362025 4.362654 4.829571 5.152519 5.793287 16 17 18 19 20 16 C 0.000000 17 H 1.108475 0.000000 18 H 1.112227 1.764224 0.000000 19 O 3.984382 3.883592 4.998259 0.000000 20 O 4.413295 4.518436 5.500507 2.334209 0.000000 21 C 4.729378 4.827059 5.781512 1.457660 1.457661 22 H 5.730754 5.711245 6.797089 2.081647 2.081645 23 H 4.829631 5.152254 5.793532 2.083283 2.083287 21 22 23 21 C 0.000000 22 H 1.097672 0.000000 23 H 1.097026 1.866855 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194189 0.9549914 0.8998718 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1720824790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498366941446E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274491 -0.000022003 0.000562025 2 6 0.003241630 -0.000097620 0.002055624 3 6 0.003241397 0.000097684 0.002055643 4 6 0.001274543 0.000021790 0.000561943 5 1 0.000083354 0.000001288 0.000030464 6 1 0.000083373 -0.000001300 0.000030460 7 6 -0.003534575 0.000003080 -0.002477524 8 1 -0.000343131 0.000000643 -0.000252536 9 6 -0.003534489 -0.000003465 -0.002477624 10 1 -0.000343143 -0.000000691 -0.000252578 11 1 0.000452213 -0.000004653 0.000302489 12 1 0.000452251 0.000004684 0.000302452 13 6 0.001592432 0.000006884 0.000771021 14 1 -0.000065425 -0.000020881 0.000135163 15 1 0.000134064 0.000005923 -0.000140856 16 6 0.001592547 -0.000006536 0.000771638 17 1 -0.000065354 0.000020824 0.000135300 18 1 0.000134012 -0.000005782 -0.000140740 19 8 -0.002578905 0.000016910 -0.001316160 20 8 -0.002577824 -0.000016947 -0.001315534 21 6 -0.000586681 0.000000136 0.000442284 22 1 -0.000080419 0.000000050 0.000243989 23 1 0.000153639 -0.000000016 -0.000026944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534575 RMS 0.001175679 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003871350 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.41444 # 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 0.675128 -0.731155 1.456086 2 6 0 1.327618 -1.420317 0.507198 3 6 0 1.327356 1.420289 0.507496 4 6 0 0.674949 0.730810 1.456211 5 1 0 0.090529 -1.227264 2.227643 6 1 0 0.090161 1.226648 2.227799 7 6 0 -0.881022 -0.672786 -1.220759 8 1 0 -0.374223 -1.450927 -1.746711 9 6 0 -0.880995 0.672709 -1.220805 10 1 0 -0.374154 1.450792 -1.746802 11 1 0 1.287654 2.507112 0.459323 12 1 0 1.288179 -2.507142 0.458855 13 6 0 2.183541 0.771900 -0.540700 14 1 0 1.885091 1.142749 -1.541920 15 1 0 3.226209 1.130282 -0.395393 16 6 0 2.183495 -0.771554 -0.541021 17 1 0 1.884657 -1.141975 -1.542286 18 1 0 3.226193 -1.130056 -0.396248 19 8 0 -1.785192 -1.167079 -0.266673 20 8 0 -1.785165 1.167101 -0.266769 21 6 0 -2.405256 0.000043 0.348380 22 1 0 -3.471848 0.000047 0.089133 23 1 0 -2.160277 0.000081 1.417761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.440069 2.840606 0.000000 4 C 1.461965 2.440072 1.342042 0.000000 5 H 1.087741 2.127814 3.390898 2.184196 0.000000 6 H 2.184197 3.390898 2.127813 1.087741 2.453913 7 C 3.096855 2.902194 3.499252 3.399602 3.625304 8 H 3.446320 2.824413 4.027494 4.014904 4.007681 9 C 3.399721 3.499246 2.902192 3.096894 4.055311 10 H 4.015019 4.027382 2.824523 3.446489 4.814990 11 H 3.443123 3.927924 1.088615 2.127074 4.301817 12 H 2.127071 1.088615 3.927928 3.443124 2.490193 13 C 2.919185 2.576142 1.500725 2.503037 4.005132 14 H 3.736785 3.328508 2.142009 3.259283 4.800731 15 H 3.660729 3.305280 2.122488 3.177569 4.719199 16 C 2.503046 1.500727 2.576148 2.919203 3.500525 17 H 3.259136 2.141996 3.328271 3.736536 4.175947 18 H 3.177766 2.122511 3.305540 3.661048 4.089822 19 O 3.034980 3.217544 4.120894 3.552831 3.121468 20 O 3.553118 4.121065 3.217355 3.034991 3.933612 21 C 3.354166 3.997123 3.996850 3.353949 3.356614 22 H 4.427260 5.022657 5.022398 4.427058 4.332441 23 H 2.928429 3.874541 3.874165 2.928131 2.688571 6 7 8 9 10 6 H 0.000000 7 C 4.055071 0.000000 8 H 4.814747 1.067228 0.000000 9 C 3.625309 1.345495 2.245713 0.000000 10 H 4.007903 2.245711 2.901718 1.067227 0.000000 11 H 2.490197 4.199712 4.826437 3.300137 2.957095 12 H 4.301813 3.300212 2.956974 4.199765 4.826336 13 C 3.500517 3.455597 3.596885 3.140663 2.908158 14 H 4.176074 3.324258 3.445808 2.824055 2.289335 15 H 4.089648 4.560881 4.631611 4.214239 3.858970 16 C 4.005149 3.140552 2.908120 3.455301 3.596429 17 H 4.800430 2.823561 2.289056 3.323441 3.444778 18 H 4.719573 4.214040 3.858718 4.560575 4.631119 19 O 3.933099 1.404325 2.064441 2.261141 3.321906 20 O 3.121420 2.261140 3.321906 1.404326 2.064444 21 C 3.356171 2.288708 3.258806 2.288710 3.258809 22 H 4.332015 2.980084 3.882130 2.980089 3.882142 23 H 2.687954 3.008493 3.912710 3.008492 3.912705 11 12 13 14 15 11 H 0.000000 12 H 5.014255 0.000000 13 C 2.193997 3.543008 0.000000 14 H 2.494673 4.204891 1.108622 0.000000 15 H 2.526697 4.209104 1.112074 1.764449 0.000000 16 C 3.543004 2.193994 1.543454 2.180688 2.173809 17 H 4.204604 2.494801 2.180694 2.284724 2.877201 18 H 4.209386 2.526552 2.173804 2.876935 2.260338 19 O 4.844495 3.430418 4.425559 4.520236 5.514398 20 O 3.430022 4.844795 3.997731 3.885535 5.013160 21 C 4.464895 4.465383 4.737435 4.825566 5.791722 22 H 5.392150 5.392639 5.742463 5.715147 6.810005 23 H 4.369443 4.370071 4.827011 5.141051 5.794749 16 17 18 19 20 16 C 0.000000 17 H 1.108624 0.000000 18 H 1.112071 1.764444 0.000000 19 O 3.997772 3.885307 5.013196 0.000000 20 O 4.425366 4.519554 5.514291 2.334180 0.000000 21 C 4.737408 4.825161 5.791789 1.457719 1.457720 22 H 5.742419 5.714708 6.810028 2.081728 2.081726 23 H 4.827070 5.140784 5.794989 2.083332 2.083336 21 22 23 21 C 0.000000 22 H 1.097646 0.000000 23 H 1.097083 1.866942 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148772 0.9471190 0.8938905 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6531440466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505556837361E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285285 -0.000015794 0.000578456 2 6 0.002822691 -0.000065802 0.001754833 3 6 0.002822485 0.000065870 0.001754841 4 6 0.001285315 0.000015637 0.000578391 5 1 0.000091611 0.000001162 0.000037195 6 1 0.000091624 -0.000001170 0.000037192 7 6 -0.003162953 0.000002129 -0.002165228 8 1 -0.000310419 0.000000983 -0.000224447 9 6 -0.003162851 -0.000002477 -0.002165289 10 1 -0.000310422 -0.000001026 -0.000224479 11 1 0.000379857 -0.000006763 0.000251133 12 1 0.000379887 0.000006789 0.000251104 13 6 0.001495179 0.000005842 0.000726997 14 1 -0.000034985 -0.000017055 0.000119761 15 1 0.000123728 0.000005034 -0.000104079 16 6 0.001495253 -0.000005543 0.000727465 17 1 -0.000034933 0.000017014 0.000119871 18 1 0.000123685 -0.000004922 -0.000103991 19 8 -0.002459475 0.000014590 -0.001272096 20 8 -0.002458507 -0.000014640 -0.001271573 21 6 -0.000540292 0.000000112 0.000395944 22 1 -0.000069059 0.000000045 0.000231784 23 1 0.000147297 -0.000000014 -0.000033784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162953 RMS 0.001060897 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003796319 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.67228 # 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 0.680932 -0.731172 1.458797 2 6 0 1.339618 -1.420545 0.514547 3 6 0 1.339355 1.420517 0.514845 4 6 0 0.680753 0.730827 1.458922 5 1 0 0.095624 -1.227218 2.229866 6 1 0 0.095257 1.226602 2.230022 7 6 0 -0.894622 -0.672770 -1.230024 8 1 0 -0.389980 -1.450868 -1.758069 9 6 0 -0.894594 0.672692 -1.230070 10 1 0 -0.389911 1.450731 -1.758161 11 1 0 1.306458 2.507789 0.471581 12 1 0 1.306985 -2.507817 0.471112 13 6 0 2.190096 0.771876 -0.537466 14 1 0 1.883641 1.142137 -1.536632 15 1 0 3.233510 1.130758 -0.400055 16 6 0 2.190049 -0.771529 -0.537785 17 1 0 1.883209 -1.141365 -1.536992 18 1 0 3.233491 -1.130526 -0.400907 19 8 0 -1.793362 -1.167070 -0.270924 20 8 0 -1.793331 1.167093 -0.271018 21 6 0 -2.407622 0.000044 0.350074 22 1 0 -3.476612 0.000049 0.101057 23 1 0 -2.152276 0.000081 1.417096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341906 0.000000 3 C 2.440151 2.841062 0.000000 4 C 1.461999 2.440153 1.341906 0.000000 5 H 1.087747 2.127726 3.390969 2.184187 0.000000 6 H 2.184189 3.390969 2.127725 1.087747 2.453820 7 C 3.116976 2.931641 3.523787 3.417941 3.641269 8 H 3.465984 2.856083 4.049888 4.031786 4.023613 9 C 3.418059 3.523781 2.931638 3.117014 4.069564 10 H 4.031901 4.049777 2.856192 3.466152 4.828201 11 H 3.443363 3.928709 1.088629 2.126956 4.302089 12 H 2.126954 1.088629 3.928712 3.443364 2.490090 13 C 2.919212 2.576189 1.500618 2.503071 4.005162 14 H 3.732076 3.327256 2.140631 3.254145 4.795556 15 H 3.665757 3.306429 2.123400 3.183129 4.724708 16 C 2.503079 1.500619 2.576195 2.919227 3.500595 17 H 3.253995 2.140618 3.327019 3.731823 4.170378 18 H 3.183323 2.123422 3.306687 3.666070 4.095916 19 O 3.050258 3.239873 4.138473 3.565898 3.134619 20 O 3.566182 4.138641 3.239680 3.050265 3.944021 21 C 3.362010 4.010851 4.010577 3.361792 3.362444 22 H 4.434334 5.038366 5.038104 4.434132 4.335769 23 H 2.926352 3.876350 3.875975 2.926054 2.686990 6 7 8 9 10 6 H 0.000000 7 C 4.069323 0.000000 8 H 4.827957 1.067207 0.000000 9 C 3.641272 1.345463 2.245646 0.000000 10 H 4.023833 2.245645 2.901599 1.067206 0.000000 11 H 2.490093 4.225656 4.849764 3.332841 2.994460 12 H 4.302085 3.332917 2.994341 4.225709 4.849662 13 C 3.500588 3.475934 3.617631 3.163044 2.933833 14 H 4.170508 3.332663 3.455729 2.834246 2.305069 15 H 4.095745 4.580725 4.651740 4.235563 3.882785 16 C 4.005176 3.162933 2.933794 3.475638 3.617174 17 H 4.795251 2.833753 2.304790 3.331846 3.454700 18 H 4.725077 4.235362 3.882532 4.580415 4.651244 19 O 3.943511 1.404257 2.064369 2.261078 3.321812 20 O 3.134567 2.261077 3.321812 1.404258 2.064373 21 C 3.362001 2.288789 3.258878 2.288791 3.258881 22 H 4.335341 2.981801 3.884431 2.981806 3.884443 23 H 2.686375 3.006936 3.910577 3.006935 3.910572 11 12 13 14 15 11 H 0.000000 12 H 5.015606 0.000000 13 C 2.193715 3.543092 0.000000 14 H 2.496210 4.205441 1.108756 0.000000 15 H 2.523785 4.208285 1.111932 1.764677 0.000000 16 C 3.543089 2.193712 1.543405 2.180297 2.174046 17 H 4.205156 2.496339 2.180303 2.283502 2.877236 18 H 4.208566 2.523643 2.174042 2.876971 2.261284 19 O 4.864647 3.458377 4.438298 4.522699 5.528665 20 O 3.457979 4.864945 4.011843 3.888770 5.028629 21 C 4.483073 4.483562 4.745783 4.824829 5.802032 22 H 5.413300 5.413792 5.754564 5.720027 6.823149 23 H 4.375550 4.376177 4.824124 5.130051 5.795443 16 17 18 19 20 16 C 0.000000 17 H 1.108758 0.000000 18 H 1.111929 1.764673 0.000000 19 O 4.011886 3.888542 5.028666 0.000000 20 O 4.438101 4.522015 5.528551 2.334163 0.000000 21 C 4.745756 4.824423 5.802096 1.457775 1.457776 22 H 5.754521 5.719590 6.823171 2.081795 2.081794 23 H 4.824182 5.129783 5.795679 2.083380 2.083384 21 22 23 21 C 0.000000 22 H 1.097611 0.000000 23 H 1.097150 1.867037 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104788 0.9391636 0.8877934 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1297358289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512003693659E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.76D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001278438 -0.000010752 0.000588516 2 6 0.002454405 -0.000043773 0.001493741 3 6 0.002454224 0.000043844 0.001493741 4 6 0.001278444 0.000010642 0.000588462 5 1 0.000096985 0.000001076 0.000042404 6 1 0.000096990 -0.000001082 0.000042400 7 6 -0.002831311 0.000001546 -0.001895472 8 1 -0.000279795 0.000001215 -0.000198713 9 6 -0.002831188 -0.000001866 -0.001895504 10 1 -0.000279787 -0.000001255 -0.000198732 11 1 0.000317318 -0.000006984 0.000206703 12 1 0.000317345 0.000007005 0.000206682 13 6 0.001398266 0.000004686 0.000681735 14 1 -0.000010495 -0.000013712 0.000105129 15 1 0.000114654 0.000004268 -0.000073661 16 6 0.001398292 -0.000004428 0.000682073 17 1 -0.000010465 0.000013686 0.000105215 18 1 0.000114615 -0.000004182 -0.000073603 19 8 -0.002327932 0.000013453 -0.001212897 20 8 -0.002327073 -0.000013508 -0.001212457 21 6 -0.000501746 0.000000094 0.000347176 22 1 -0.000058270 0.000000040 0.000217042 23 1 0.000138086 -0.000000014 -0.000039981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831311 RMS 0.000958242 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003777085 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.93012 # 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 0.687330 -0.731183 1.461830 2 6 0 1.351231 -1.420708 0.521514 3 6 0 1.350967 1.420681 0.521812 4 6 0 0.687151 0.730837 1.461954 5 1 0 0.101558 -1.227167 2.232593 6 1 0 0.101191 1.226550 2.232748 7 6 0 -0.908182 -0.672759 -1.239065 8 1 0 -0.405771 -1.450806 -1.769272 9 6 0 -0.908154 0.672679 -1.239111 10 1 0 -0.405701 1.450666 -1.769366 11 1 0 1.323930 2.508287 0.482793 12 1 0 1.324459 -2.508314 0.482322 13 6 0 2.196911 0.771855 -0.534103 14 1 0 1.883378 1.141586 -1.531399 15 1 0 3.240926 1.131191 -0.403629 16 6 0 2.196865 -0.771506 -0.534421 17 1 0 1.882946 -1.140815 -1.531754 18 1 0 3.240904 -1.130955 -0.404479 19 8 0 -1.801935 -1.167066 -0.275416 20 8 0 -1.801901 1.167088 -0.275508 21 6 0 -2.410078 0.000044 0.351707 22 1 0 -3.481455 0.000052 0.113366 23 1 0 -2.143952 0.000080 1.416169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341791 0.000000 3 C 2.440198 2.841389 0.000000 4 C 1.462020 2.440200 1.341791 0.000000 5 H 1.087752 2.127658 3.391002 2.184167 0.000000 6 H 2.184168 3.391002 2.127658 1.087751 2.453717 7 C 3.137500 2.960407 3.547806 3.436666 3.657779 8 H 3.486080 2.887154 4.071932 4.049058 4.040089 9 C 3.436783 3.547800 2.960402 3.137536 4.084319 10 H 4.049174 4.071821 2.887261 3.486246 4.841877 11 H 3.443536 3.929281 1.088642 2.126869 4.302280 12 H 2.126867 1.088642 3.929283 3.443536 2.490034 13 C 2.919196 2.576205 1.500518 2.503059 4.005147 14 H 3.727897 3.326106 2.139400 3.249590 4.790982 15 H 3.670044 3.307420 2.124192 3.187860 4.729392 16 C 2.503066 1.500520 2.576210 2.919210 3.500615 17 H 3.249438 2.139386 3.325869 3.727640 4.165466 18 H 3.188051 2.124214 3.307677 3.670354 4.101085 19 O 3.066669 3.262190 4.156055 3.579950 3.149127 20 O 3.580230 4.156221 3.261994 3.066671 3.955526 21 C 3.370609 4.024278 4.024003 3.370391 3.369287 22 H 4.442052 5.053710 5.053446 4.441848 4.339950 23 H 2.924550 3.877544 3.877169 2.924252 2.686075 6 7 8 9 10 6 H 0.000000 7 C 4.084078 0.000000 8 H 4.841633 1.067190 0.000000 9 C 3.657780 1.345438 2.245584 0.000000 10 H 4.040308 2.245583 2.901472 1.067189 0.000000 11 H 2.490037 4.250432 4.872174 3.364016 3.030248 12 H 4.302277 3.364093 3.030131 4.250483 4.872071 13 C 3.500608 3.496496 3.638656 3.185639 2.959771 14 H 4.165598 3.342172 3.466595 2.845690 2.322076 15 H 4.100916 4.600792 4.672268 4.257126 3.907069 16 C 4.005160 3.185528 2.959733 3.496198 3.638198 17 H 4.790673 2.845196 2.321795 3.341353 3.465565 18 H 4.729756 4.256923 3.906815 4.600477 4.671768 19 O 3.955018 1.404191 2.064314 2.261021 3.321728 20 O 3.149071 2.261020 3.321728 1.404192 2.064317 21 C 3.368843 2.288867 3.258952 2.288868 3.258954 22 H 4.339519 2.983869 3.887049 2.983874 3.887059 23 H 2.685461 3.005013 3.908118 3.005013 3.908114 11 12 13 14 15 11 H 0.000000 12 H 5.016602 0.000000 13 C 2.193484 3.543135 0.000000 14 H 2.497563 4.205858 1.108875 0.000000 15 H 2.521311 4.207583 1.111806 1.764911 0.000000 16 C 3.543132 2.193482 1.543361 2.179946 2.174265 17 H 4.205574 2.497692 2.179951 2.282402 2.877289 18 H 4.207865 2.521170 2.174260 2.877025 2.262146 19 O 4.884069 3.485319 4.451640 4.526466 5.543362 20 O 3.484918 4.884364 4.026609 3.893481 5.044582 21 C 4.500142 4.500632 4.754440 4.825243 5.812390 22 H 5.433180 5.433676 5.767039 5.726236 6.836458 23 H 4.380468 4.381094 4.821026 5.119627 5.795515 16 17 18 19 20 16 C 0.000000 17 H 1.108877 0.000000 18 H 1.111803 1.764908 0.000000 19 O 4.026655 3.893254 5.044620 0.000000 20 O 4.451440 4.525779 5.543241 2.334153 0.000000 21 C 4.754412 4.824836 5.812450 1.457829 1.457830 22 H 5.766996 5.725801 6.836479 2.081851 2.081849 23 H 4.821083 5.119356 5.795747 2.083426 2.083429 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.097225 1.867139 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062137 0.9311492 0.8815987 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6027810075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517792368811E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255104 -0.000006780 0.000590883 2 6 0.002133859 -0.000028840 0.001270026 3 6 0.002133698 0.000028912 0.001270020 4 6 0.001255084 0.000006709 0.000590827 5 1 0.000099737 0.000001008 0.000046055 6 1 0.000099736 -0.000001012 0.000046050 7 6 -0.002535535 0.000001188 -0.001662433 8 1 -0.000251505 0.000001360 -0.000175486 9 6 -0.002535394 -0.000001484 -0.001662441 10 1 -0.000251490 -0.000001396 -0.000175496 11 1 0.000264211 -0.000006140 0.000169055 12 1 0.000264236 0.000006159 0.000169040 13 6 0.001301793 0.000003545 0.000635267 14 1 0.000008417 -0.000010875 0.000091627 15 1 0.000106390 0.000003597 -0.000049274 16 6 0.001301767 -0.000003319 0.000635489 17 1 0.000008425 0.000010862 0.000091695 18 1 0.000106354 -0.000003533 -0.000049244 19 8 -0.002186747 0.000013150 -0.001142022 20 8 -0.002185984 -0.000013212 -0.001141650 21 6 -0.000470318 0.000000080 0.000296983 22 1 -0.000048413 0.000000035 0.000200237 23 1 0.000126577 -0.000000014 -0.000045209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535535 RMS 0.000866073 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003864038 at pt 36 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.18796 # 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 0.694285 -0.731188 1.465176 2 6 0 1.362460 -1.420822 0.528111 3 6 0 1.362196 1.420796 0.528409 4 6 0 0.694105 0.730842 1.465300 5 1 0 0.108276 -1.227110 2.235804 6 1 0 0.107909 1.226493 2.235959 7 6 0 -0.921692 -0.672750 -1.247893 8 1 0 -0.421541 -1.450741 -1.780290 9 6 0 -0.921663 0.672669 -1.247940 10 1 0 -0.421470 1.450599 -1.780384 11 1 0 1.340109 2.508648 0.492986 12 1 0 1.340639 -2.508674 0.492515 13 6 0 2.203957 0.771836 -0.530633 14 1 0 1.884225 1.141095 -1.526251 15 1 0 3.248450 1.131581 -0.406185 16 6 0 2.203910 -0.771486 -0.530949 17 1 0 1.883793 -1.140324 -1.526603 18 1 0 3.248426 -1.131340 -0.407034 19 8 0 -1.810852 -1.167062 -0.280100 20 8 0 -1.810816 1.167084 -0.280191 21 6 0 -2.412650 0.000045 0.353238 22 1 0 -3.486357 0.000054 0.125872 23 1 0 -2.135484 0.000079 1.414962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341695 0.000000 3 C 2.440220 2.841618 0.000000 4 C 1.462030 2.440222 1.341695 0.000000 5 H 1.087755 2.127608 3.391005 2.184136 0.000000 6 H 2.184138 3.391006 2.127607 1.087755 2.453604 7 C 3.158408 2.988503 3.571320 3.455762 3.674819 8 H 3.506547 2.917579 4.093596 4.066673 4.057059 9 C 3.455879 3.571313 2.988497 3.158443 4.099561 10 H 4.066788 4.093484 2.917683 3.506711 4.855978 11 H 3.443658 3.929691 1.088653 2.126807 4.302408 12 H 2.126805 1.088653 3.929693 3.443659 2.490016 13 C 2.919151 2.576199 1.500427 2.503014 4.005101 14 H 3.724250 3.325065 2.138312 3.245623 4.787008 15 H 3.673644 3.308266 2.124869 3.191821 4.733309 16 C 2.503020 1.500428 2.576203 2.919163 3.500599 17 H 3.245468 2.138297 3.324827 3.723990 4.161213 18 H 3.192010 2.124891 3.308522 3.673950 4.105399 19 O 3.084102 3.284434 4.173599 3.594896 3.164875 20 O 3.595173 4.173762 3.284236 3.084101 3.968036 21 C 3.379963 4.037437 4.037162 3.379745 3.377134 22 H 4.450417 5.068699 5.068432 4.450211 4.345012 23 H 2.923160 3.878283 3.877909 2.922863 2.685933 6 7 8 9 10 6 H 0.000000 7 C 4.099320 0.000000 8 H 4.855734 1.067177 0.000000 9 C 3.674818 1.345419 2.245526 0.000000 10 H 4.057274 2.245524 2.901339 1.067176 0.000000 11 H 2.490018 4.274073 4.893665 3.393708 3.064448 12 H 4.302406 3.393785 3.064334 4.274124 4.893561 13 C 3.500594 3.517239 3.659881 3.208404 2.985877 14 H 4.161348 3.352714 3.478319 2.858301 2.340215 15 H 4.105231 4.621057 4.693121 4.278901 3.931731 16 C 4.005112 3.208293 2.985839 3.516940 3.659422 17 H 4.786696 2.857805 2.339932 3.351892 3.477287 18 H 4.733670 4.278695 3.931477 4.620737 4.692615 19 O 3.967531 1.404128 2.064275 2.260969 3.321654 20 O 3.164814 2.260969 3.321654 1.404129 2.064278 21 C 3.376690 2.288937 3.259024 2.288938 3.259026 22 H 4.344579 2.986202 3.889904 2.986206 3.889913 23 H 2.685320 3.002797 3.905396 3.002797 3.905393 11 12 13 14 15 11 H 0.000000 12 H 5.017323 0.000000 13 C 2.193296 3.543147 0.000000 14 H 2.498717 4.206152 1.108980 0.000000 15 H 2.519244 4.207001 1.111697 1.765149 0.000000 16 C 3.543146 2.193294 1.543322 2.179631 2.174464 17 H 4.205869 2.498847 2.179637 2.281419 2.877356 18 H 4.207283 2.519104 2.174459 2.877091 2.262921 19 O 4.902761 3.511233 4.465510 4.531455 5.558435 20 O 3.510829 4.903054 4.041948 3.899573 5.060959 21 C 4.516173 4.516664 4.763397 4.826760 5.822813 22 H 5.451842 5.452342 5.779820 5.733641 6.849895 23 H 4.384370 4.384996 4.817852 5.109865 5.795138 16 17 18 19 20 16 C 0.000000 17 H 1.108982 0.000000 18 H 1.111694 1.765145 0.000000 19 O 4.041995 3.899345 5.060996 0.000000 20 O 4.465306 4.530763 5.558306 2.334146 0.000000 21 C 4.763368 4.826352 5.822871 1.457880 1.457881 22 H 5.779778 5.733206 6.849915 2.081896 2.081894 23 H 4.817907 5.109591 5.795366 2.083468 2.083472 21 22 23 21 C 0.000000 22 H 1.097516 0.000000 23 H 1.097306 1.867247 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020735 0.9230997 0.8753255 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0732695766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000395 0.000000 0.000256 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522996406590E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217099 -0.000003800 0.000584930 2 6 0.001857336 -0.000018918 0.001080683 3 6 0.001857188 0.000018993 0.001080669 4 6 0.001217049 0.000003762 0.000584871 5 1 0.000100173 0.000000946 0.000048191 6 1 0.000100165 -0.000000949 0.000048181 7 6 -0.002271629 0.000000959 -0.001460851 8 1 -0.000225655 0.000001437 -0.000154752 9 6 -0.002271481 -0.000001234 -0.001460841 10 1 -0.000225635 -0.000001470 -0.000154756 11 1 0.000219864 -0.000004861 0.000137796 12 1 0.000219887 0.000004877 0.000137788 13 6 0.001206059 0.000002537 0.000587938 14 1 0.000022274 -0.000008516 0.000079495 15 1 0.000098599 0.000003023 -0.000030403 16 6 0.001205975 -0.000002340 0.000588058 17 1 0.000022259 0.000008518 0.000079548 18 1 0.000098562 -0.000002979 -0.000030400 19 8 -0.002038709 0.000013313 -0.001062914 20 8 -0.002038024 -0.000013379 -0.001062598 21 6 -0.000444984 0.000000065 0.000246626 22 1 -0.000039782 0.000000031 0.000181943 23 1 0.000113411 -0.000000013 -0.000049203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271629 RMS 0.000782904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004068112 at pt 36 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.44581 # 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 0.701746 -0.731190 1.468816 2 6 0 1.373330 -1.420900 0.534363 3 6 0 1.373064 1.420874 0.534661 4 6 0 0.701566 0.730844 1.468939 5 1 0 0.115710 -1.227049 2.239467 6 1 0 0.115342 1.226431 2.239621 7 6 0 -0.935146 -0.672744 -1.256524 8 1 0 -0.437258 -1.450673 -1.791106 9 6 0 -0.935116 0.672661 -1.256571 10 1 0 -0.437184 1.450529 -1.791200 11 1 0 1.355090 2.508907 0.502231 12 1 0 1.355622 -2.508932 0.501759 13 6 0 2.211197 0.771819 -0.527078 14 1 0 1.886074 1.140659 -1.521209 15 1 0 3.256071 1.131927 -0.407828 16 6 0 2.211149 -0.771469 -0.527394 17 1 0 1.885639 -1.139887 -1.521557 18 1 0 3.256044 -1.131684 -0.408678 19 8 0 -1.820053 -1.167058 -0.284927 20 8 0 -1.820013 1.167079 -0.285017 21 6 0 -2.415367 0.000045 0.354625 22 1 0 -3.491309 0.000056 0.138379 23 1 0 -2.127057 0.000078 1.413466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341614 0.000000 3 C 2.440224 2.841774 0.000000 4 C 1.462033 2.440226 1.341614 0.000000 5 H 1.087758 2.127572 3.390988 2.184098 0.000000 6 H 2.184099 3.390988 2.127571 1.087757 2.453480 7 C 3.179671 3.015970 3.594359 3.475203 3.692357 8 H 3.527333 2.947358 4.114881 4.084584 4.074469 9 C 3.475319 3.594351 3.015962 3.179704 4.115265 10 H 4.084699 4.114767 2.947458 3.527493 4.870461 11 H 3.443744 3.929981 1.088664 2.126764 4.302489 12 H 2.126763 1.088664 3.929983 3.443744 2.490027 13 C 2.919087 2.576179 1.500343 2.502948 4.005035 14 H 3.721115 3.324134 2.137358 3.242220 4.783608 15 H 3.676625 3.308982 2.125439 3.195093 4.736539 16 C 2.502954 1.500344 2.576182 2.919098 3.500563 17 H 3.242062 2.137343 3.323893 3.720851 4.157589 18 H 3.195280 2.125461 3.309238 3.676930 4.108949 19 O 3.102429 3.306564 4.191076 3.610629 3.181720 20 O 3.610903 4.191236 3.306362 3.102423 3.981443 21 C 3.390061 4.050384 4.050109 3.389843 3.385962 22 H 4.459427 5.083368 5.083099 4.459220 4.350971 23 H 2.922318 3.878751 3.878377 2.922021 2.686656 6 7 8 9 10 6 H 0.000000 7 C 4.115024 0.000000 8 H 4.870217 1.067166 0.000000 9 C 3.692354 1.345405 2.245471 0.000000 10 H 4.074681 2.245469 2.901202 1.067166 0.000000 11 H 2.490028 4.296661 4.914283 3.422020 3.097134 12 H 4.302487 3.422099 3.097024 4.296712 4.914178 13 C 3.500557 3.538124 3.681243 3.231296 3.012071 14 H 4.157726 3.364189 3.490804 2.871962 2.359331 15 H 4.108782 4.641489 4.714229 4.300853 3.956686 16 C 4.005045 3.231184 3.012033 3.537823 3.680781 17 H 4.783291 2.871462 2.359045 3.363363 3.489767 18 H 4.736898 4.300644 3.956430 4.641164 4.713717 19 O 3.980940 1.404068 2.064252 2.260923 3.321588 20 O 3.181653 2.260922 3.321588 1.404069 2.064255 21 C 3.385516 2.288996 3.259089 2.288997 3.259092 22 H 4.350534 2.988710 3.892911 2.988713 3.892920 23 H 2.686043 3.000365 3.902485 3.000365 3.902482 11 12 13 14 15 11 H 0.000000 12 H 5.017839 0.000000 13 C 2.193142 3.543140 0.000000 14 H 2.499671 4.206339 1.109073 0.000000 15 H 2.517540 4.206531 1.111603 1.765386 0.000000 16 C 3.543139 2.193140 1.543288 2.179351 2.174643 17 H 4.206055 2.499802 2.179357 2.280546 2.877432 18 H 4.206814 2.517401 2.174638 2.877167 2.263612 19 O 4.920759 3.536158 4.479828 4.537546 5.573820 20 O 3.535752 4.921050 4.057768 3.906911 5.077692 21 C 4.531282 4.531774 4.772644 4.829301 5.833327 22 H 5.469397 5.469900 5.792842 5.742077 6.863425 23 H 4.387473 4.388098 4.814742 5.100829 5.794503 16 17 18 19 20 16 C 0.000000 17 H 1.109075 0.000000 18 H 1.111600 1.765383 0.000000 19 O 4.057816 3.906680 5.077728 0.000000 20 O 4.479619 4.536848 5.573685 2.334137 0.000000 21 C 4.772614 4.828888 5.833382 1.457928 1.457929 22 H 5.792800 5.741640 6.863445 2.081932 2.081931 23 H 4.814796 5.100551 5.794728 2.083506 2.083510 21 22 23 21 C 0.000000 22 H 1.097458 0.000000 23 H 1.097391 1.867359 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980511 0.9150368 0.8689918 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5421493983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527678657482E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166697 -0.000001693 0.000570813 2 6 0.001620436 -0.000012449 0.000922108 3 6 0.001620296 0.000012524 0.000922084 4 6 0.001166622 0.000001678 0.000570745 5 1 0.000098628 0.000000887 0.000048923 6 1 0.000098615 -0.000000888 0.000048912 7 6 -0.002035864 0.000000795 -0.001286048 8 1 -0.000202226 0.000001459 -0.000136386 9 6 -0.002035712 -0.000001050 -0.001286025 10 1 -0.000202200 -0.000001489 -0.000136384 11 1 0.000183385 -0.000003563 0.000112336 12 1 0.000183410 0.000003577 0.000112333 13 6 0.001111583 0.000001727 0.000540306 14 1 0.000031712 -0.000006607 0.000068836 15 1 0.000091073 0.000002521 -0.000016393 16 6 0.001111438 -0.000001554 0.000540332 17 1 0.000031677 0.000006620 0.000068877 18 1 0.000091032 -0.000002495 -0.000016415 19 8 -0.001886697 0.000013622 -0.000978839 20 8 -0.001886078 -0.000013691 -0.000978569 21 6 -0.000424538 0.000000052 0.000197469 22 1 -0.000032548 0.000000027 0.000162782 23 1 0.000099258 -0.000000013 -0.000051797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035864 RMS 0.000707455 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004357698 at pt 36 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.70367 # 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 0.709658 -0.731188 1.472723 2 6 0 1.383879 -1.420952 0.540308 3 6 0 1.383612 1.420927 0.540606 4 6 0 0.709478 0.730842 1.472846 5 1 0 0.123780 -1.226982 2.243537 6 1 0 0.123410 1.226365 2.243690 7 6 0 -0.948544 -0.672740 -1.264974 8 1 0 -0.452902 -1.450604 -1.801720 9 6 0 -0.948512 0.672655 -1.265021 10 1 0 -0.452827 1.450458 -1.801814 11 1 0 1.369008 2.509091 0.510629 12 1 0 1.369543 -2.509115 0.510157 13 6 0 2.218595 0.771805 -0.523464 14 1 0 1.888787 1.140274 -1.516280 15 1 0 3.263774 1.132234 -0.408688 16 6 0 2.218546 -0.771453 -0.523780 17 1 0 1.888349 -1.139501 -1.516625 18 1 0 3.263744 -1.131989 -0.409541 19 8 0 -1.829475 -1.167052 -0.289849 20 8 0 -1.829433 1.167073 -0.289937 21 6 0 -2.418258 0.000045 0.355833 22 1 0 -3.496310 0.000059 0.150695 23 1 0 -2.118854 0.000078 1.411680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.440216 2.841879 0.000000 4 C 1.462031 2.440218 1.341546 0.000000 5 H 1.087759 2.127549 3.390955 2.184052 0.000000 6 H 2.184054 3.390955 2.127548 1.087759 2.453347 7 C 3.201255 3.042870 3.616976 3.494959 3.710352 8 H 3.548391 2.976531 4.135815 4.102757 4.092270 9 C 3.495074 3.616967 3.042861 3.201285 4.131393 10 H 4.102869 4.135700 2.976627 3.548548 4.885286 11 H 3.443803 3.930184 1.088675 2.126737 4.302535 12 H 2.126736 1.088675 3.930185 3.443803 2.490060 13 C 2.919013 2.576149 1.500267 2.502871 4.004959 14 H 3.718448 3.323306 2.136527 3.239333 4.780730 15 H 3.679070 3.309586 2.125914 3.197767 4.739173 16 C 2.502876 1.500267 2.576153 2.919023 3.500514 17 H 3.239172 2.136511 3.323063 3.718179 4.154537 18 H 3.197955 2.125937 3.309842 3.679375 4.111839 19 O 3.121511 3.328554 4.208470 3.627034 3.199506 20 O 3.627306 4.208628 3.328348 3.121501 3.995627 21 C 3.400883 4.063189 4.062913 3.400663 3.395730 22 H 4.469077 5.097775 5.097503 4.468867 4.357828 23 H 2.922149 3.879143 3.878769 2.921852 2.688320 6 7 8 9 10 6 H 0.000000 7 C 4.131151 0.000000 8 H 4.885042 1.067159 0.000000 9 C 3.710345 1.345395 2.245419 0.000000 10 H 4.092477 2.245417 2.901062 1.067159 0.000000 11 H 2.490061 4.318317 4.934116 3.449106 3.128447 12 H 4.302534 3.449187 3.128342 4.318368 4.934010 13 C 3.500509 3.559117 3.702693 3.254275 3.038296 14 H 4.154677 3.376480 3.503945 2.886532 2.379265 15 H 4.111673 4.662057 4.735533 4.322948 3.981858 16 C 4.004967 3.254162 3.038258 3.558813 3.702228 17 H 4.780408 2.886027 2.378975 3.375648 3.502902 18 H 4.739532 4.322736 3.981600 4.661726 4.735014 19 O 3.995125 1.404014 2.064245 2.260880 3.321529 20 O 3.199434 2.260879 3.321529 1.404015 2.064248 21 C 3.395282 2.289043 3.259147 2.289044 3.259149 22 H 4.357388 2.991303 3.895982 2.991306 3.895990 23 H 2.687707 2.997797 3.899463 2.997797 3.899461 11 12 13 14 15 11 H 0.000000 12 H 5.018206 0.000000 13 C 2.193014 3.543120 0.000000 14 H 2.500438 4.206436 1.109156 0.000000 15 H 2.516152 4.206163 1.111523 1.765620 0.000000 16 C 3.543118 2.193012 1.543258 2.179105 2.174804 17 H 4.206150 2.500570 2.179110 2.279775 2.877516 18 H 4.206448 2.516012 2.174798 2.877248 2.264223 19 O 4.938126 3.560177 4.494509 4.544597 5.589457 20 O 3.559768 4.938417 4.073978 3.915328 5.094710 21 C 4.545620 4.546113 4.782173 4.832760 5.843957 22 H 5.485993 5.486501 5.806050 5.751363 6.877025 23 H 4.390014 4.390639 4.811840 5.092562 5.793807 16 17 18 19 20 16 C 0.000000 17 H 1.109158 0.000000 18 H 1.111520 1.765618 0.000000 19 O 4.074028 3.915094 5.094746 0.000000 20 O 4.494297 4.543891 5.589315 2.334125 0.000000 21 C 4.782142 4.832342 5.844009 1.457973 1.457974 22 H 5.806008 5.750922 6.877044 2.081962 2.081960 23 H 4.811892 5.092277 5.794030 2.083539 2.083542 21 22 23 21 C 0.000000 22 H 1.097396 0.000000 23 H 1.097477 1.867477 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941405 0.9069792 0.8626136 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0102496159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000419 0.000000 0.000267 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531892493021E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001106431 -0.000000322 0.000549344 2 6 0.001418334 -0.000008275 0.000790294 3 6 0.001418190 0.000008352 0.000790256 4 6 0.001106334 0.000000326 0.000549265 5 1 0.000095464 0.000000829 0.000048435 6 1 0.000095442 -0.000000829 0.000048419 7 6 -0.001824776 0.000000671 -0.001133963 8 1 -0.000181112 0.000001447 -0.000120197 9 6 -0.001824622 -0.000000909 -0.001133929 10 1 -0.000181086 -0.000001474 -0.000120194 11 1 0.000153742 -0.000002465 0.000091942 12 1 0.000153771 0.000002478 0.000091945 13 6 0.001019056 0.000001140 0.000493042 14 1 0.000037451 -0.000005100 0.000059632 15 1 0.000083716 0.000002084 -0.000006491 16 6 0.001018844 -0.000000988 0.000492984 17 1 0.000037393 0.000005124 0.000059665 18 1 0.000083671 -0.000002072 -0.000006537 19 8 -0.001733578 0.000013830 -0.000892701 20 8 -0.001733013 -0.000013901 -0.000892467 21 6 -0.000407659 0.000000042 0.000150804 22 1 -0.000026764 0.000000024 0.000143397 23 1 0.000084771 -0.000000012 -0.000052946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824776 RMS 0.000638674 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004679994 at pt 36 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.96153 # 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 0.717963 -0.731185 1.476865 2 6 0 1.394157 -1.420986 0.545991 3 6 0 1.393890 1.420961 0.546289 4 6 0 0.717782 0.730839 1.476988 5 1 0 0.132401 -1.226912 2.247964 6 1 0 0.132029 1.226294 2.248116 7 6 0 -0.961890 -0.672737 -1.273263 8 1 0 -0.468471 -1.450534 -1.812141 9 6 0 -0.961857 0.672651 -1.273309 10 1 0 -0.468393 1.450385 -1.812235 11 1 0 1.382026 2.509223 0.518305 12 1 0 1.382564 -2.509246 0.517833 13 6 0 2.226117 0.771792 -0.519812 14 1 0 1.892220 1.139935 -1.511464 15 1 0 3.271544 1.132504 -0.408906 16 6 0 2.226066 -0.771439 -0.520129 17 1 0 1.891775 -1.139159 -1.511807 18 1 0 3.271510 -1.132259 -0.409764 19 8 0 -1.839062 -1.167043 -0.294823 20 8 0 -1.839017 1.167064 -0.294910 21 6 0 -2.421352 0.000046 0.356828 22 1 0 -3.501367 0.000061 0.162648 23 1 0 -2.111044 0.000077 1.409612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.440201 2.841946 0.000000 4 C 1.462024 2.440202 1.341488 0.000000 5 H 1.087760 2.127535 3.390912 2.184002 0.000000 6 H 2.184003 3.390912 2.127534 1.087760 2.453206 7 C 3.223124 3.069286 3.639236 3.514997 3.728756 8 H 3.569685 3.005170 4.156449 4.121159 4.110415 9 C 3.515111 3.639227 3.069275 3.223151 4.147904 10 H 4.121270 4.156332 3.005262 3.569838 4.900418 11 H 3.443844 3.930325 1.088686 2.126721 4.302556 12 H 2.126720 1.088686 3.930326 3.443844 2.490109 13 C 2.918936 2.576115 1.500198 2.502790 4.004878 14 H 3.716191 3.322574 2.135803 3.236897 4.778308 15 H 3.681066 3.310093 2.126309 3.199942 4.741310 16 C 2.502795 1.500198 2.576118 2.918944 3.500461 17 H 3.236733 2.135787 3.322328 3.715918 4.151985 18 H 3.200131 2.126332 3.310352 3.681372 4.114181 19 O 3.141214 3.350398 4.225780 3.643998 3.218077 20 O 3.644267 4.225935 3.350189 3.141199 4.010463 21 C 3.412401 4.075933 4.075656 3.412181 3.406388 22 H 4.479356 5.111994 5.111719 4.479145 4.365579 23 H 2.922763 3.879651 3.879278 2.922466 2.690981 6 7 8 9 10 6 H 0.000000 7 C 4.147661 0.000000 8 H 4.900173 1.067155 0.000000 9 C 3.728745 1.345388 2.245370 0.000000 10 H 4.110617 2.245368 2.900920 1.067155 0.000000 11 H 2.490109 4.339185 4.953281 3.475149 3.158576 12 H 4.302554 3.475234 3.158477 4.339235 4.953174 13 C 3.500457 3.580187 3.724199 3.277311 3.064512 14 H 4.152128 3.389463 3.517641 2.901867 2.399862 15 H 4.114014 4.682731 4.756981 4.345152 4.007183 16 C 4.004886 3.277197 3.064474 3.579879 3.723729 17 H 4.777980 2.901354 2.399566 3.388621 3.516588 18 H 4.741671 4.344936 4.006922 4.682394 4.756454 19 O 4.009963 1.403964 2.064253 2.260840 3.321476 20 O 3.217998 2.260839 3.321477 1.403965 2.064256 21 C 3.405938 2.289075 3.259196 2.289076 3.259197 22 H 4.365134 2.993901 3.899035 2.993903 3.899042 23 H 2.690367 2.995172 3.896410 2.995171 3.896408 11 12 13 14 15 11 H 0.000000 12 H 5.018468 0.000000 13 C 2.192907 3.543092 0.000000 14 H 2.501041 4.206461 1.109229 0.000000 15 H 2.515025 4.205881 1.111455 1.765849 0.000000 16 C 3.543091 2.192905 1.543231 2.178887 2.174947 17 H 4.206172 2.501175 2.178893 2.279093 2.877604 18 H 4.206169 2.514885 2.174941 2.877333 2.264764 19 O 4.954949 3.583405 4.509477 4.552453 5.605286 20 O 3.582991 4.955238 4.090493 3.924649 5.111949 21 C 4.559356 4.559851 4.791979 4.837021 5.854731 22 H 5.501810 5.502322 5.819398 5.761314 6.890677 23 H 4.392241 4.392865 4.809281 5.085084 5.793242 16 17 18 19 20 16 C 0.000000 17 H 1.109231 0.000000 18 H 1.111451 1.765847 0.000000 19 O 4.090542 3.924408 5.111983 0.000000 20 O 4.509259 4.551737 5.605137 2.334107 0.000000 21 C 4.791946 4.836595 5.854781 1.458015 1.458015 22 H 5.819355 5.760868 6.890694 2.081986 2.081985 23 H 4.809330 5.084792 5.793462 2.083565 2.083568 21 22 23 21 C 0.000000 22 H 1.097332 0.000000 23 H 1.097564 1.867597 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903365 0.8989417 0.8562040 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4782437166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535683359441E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001038918 0.000000491 0.000521810 2 6 0.001246030 -0.000005601 0.000681100 3 6 0.001245884 0.000005677 0.000681051 4 6 0.001038785 -0.000000472 0.000521713 5 1 0.000091040 0.000000770 0.000046946 6 1 0.000091010 -0.000000769 0.000046925 7 6 -0.001635292 0.000000555 -0.001001085 8 1 -0.000162144 0.000001413 -0.000105953 9 6 -0.001635134 -0.000000779 -0.001001046 10 1 -0.000162116 -0.000001438 -0.000105946 11 1 0.000129850 -0.000001641 0.000075814 12 1 0.000129880 0.000001653 0.000075823 13 6 0.000929257 0.000000750 0.000446851 14 1 0.000040226 -0.000003935 0.000051773 15 1 0.000076526 0.000001707 0.000000087 16 6 0.000928980 -0.000000615 0.000446714 17 1 0.000040148 0.000003971 0.000051798 18 1 0.000076475 -0.000001708 0.000000018 19 8 -0.001582009 0.000013791 -0.000807036 20 8 -0.001581496 -0.000013862 -0.000806829 21 6 -0.000393002 0.000000032 0.000107809 22 1 -0.000022351 0.000000021 0.000124384 23 1 0.000070536 -0.000000012 -0.000052721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635292 RMS 0.000575732 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004984921 at pt 36 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.21940 # 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 0.726604 -0.731180 1.481210 2 6 0 1.404220 -1.421006 0.551461 3 6 0 1.403952 1.420982 0.551758 4 6 0 0.726422 0.730835 1.481332 5 1 0 0.141491 -1.226838 2.252695 6 1 0 0.141116 1.226221 2.252844 7 6 0 -0.975192 -0.672736 -1.281410 8 1 0 -0.483973 -1.450465 -1.822389 9 6 0 -0.975159 0.672648 -1.281455 10 1 0 -0.483892 1.450313 -1.822482 11 1 0 1.394312 2.509317 0.525388 12 1 0 1.394853 -2.509339 0.524917 13 6 0 2.233731 0.771781 -0.516142 14 1 0 1.896226 1.139635 -1.506752 15 1 0 3.279364 1.132743 -0.408624 16 6 0 2.233678 -0.771427 -0.516460 17 1 0 1.895771 -1.138855 -1.507095 18 1 0 3.279326 -1.132500 -0.409490 19 8 0 -1.848763 -1.167032 -0.299811 20 8 0 -1.848714 1.167052 -0.299897 21 6 0 -2.424678 0.000046 0.357586 22 1 0 -3.506493 0.000063 0.174087 23 1 0 -2.103774 0.000076 1.407278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.440181 2.841988 0.000000 4 C 1.462015 2.440183 1.341439 0.000000 5 H 1.087760 2.127530 3.390862 2.183948 0.000000 6 H 2.183949 3.390863 2.127529 1.087760 2.453059 7 C 3.245242 3.095307 3.661214 3.535285 3.747520 8 H 3.591188 3.033365 4.176845 4.139770 4.128865 9 C 3.535399 3.661203 3.095293 3.245266 4.164753 10 H 4.139879 4.176727 3.033452 3.591336 4.915822 11 H 3.443872 3.930422 1.088697 2.126713 4.302558 12 H 2.126712 1.088697 3.930423 3.443872 2.490169 13 C 2.918860 2.576078 1.500135 2.502711 4.004798 14 H 3.714281 3.321926 2.135171 3.234843 4.776268 15 H 3.682699 3.310523 2.126638 3.201715 4.743046 16 C 2.502715 1.500136 2.576081 2.918867 3.500409 17 H 3.234674 2.135154 3.321675 3.714002 4.149850 18 H 3.201905 2.126660 3.310785 3.683008 4.116083 19 O 3.161410 3.372101 4.243010 3.661412 3.237279 20 O 3.661679 4.243163 3.371888 3.161389 4.025836 21 C 3.424588 4.088696 4.088419 3.424366 3.417881 22 H 4.490256 5.126105 5.125828 4.490042 4.374207 23 H 2.924250 3.880454 3.880081 2.923953 2.694673 6 7 8 9 10 6 H 0.000000 7 C 4.164509 0.000000 8 H 4.915578 1.067153 0.000000 9 C 3.747503 1.345384 2.245324 0.000000 10 H 4.129060 2.245322 2.900778 1.067153 0.000000 11 H 2.490169 4.359419 4.971909 3.500347 3.187732 12 H 4.302557 3.500435 3.187640 4.359470 4.971802 13 C 3.500405 3.601313 3.745741 3.300380 3.090697 14 H 4.149997 3.403015 3.531797 2.917822 2.420985 15 H 4.115914 4.703484 4.778536 4.367435 4.032611 16 C 4.004805 3.300263 3.090659 3.601000 3.745265 17 H 4.775933 2.917299 2.420680 3.402160 3.530731 18 H 4.743411 4.367213 4.032345 4.703139 4.777999 19 O 4.025335 1.403919 2.064274 2.260803 3.321429 20 O 3.237192 2.260802 3.321429 1.403920 2.064277 21 C 3.417427 2.289094 3.259234 2.289095 3.259236 22 H 4.373757 2.996433 3.901996 2.996435 3.902002 23 H 2.694058 2.992559 3.893401 2.992559 3.893399 11 12 13 14 15 11 H 0.000000 12 H 5.018656 0.000000 13 C 2.192816 3.543059 0.000000 14 H 2.501507 4.206432 1.109295 0.000000 15 H 2.514111 4.205668 1.111397 1.766071 0.000000 16 C 3.543059 2.192814 1.543208 2.178695 2.175075 17 H 4.206139 2.501643 2.178701 2.278491 2.877695 18 H 4.205960 2.513970 2.175069 2.877420 2.265243 19 O 4.971320 3.605968 4.524660 4.560960 5.621254 20 O 3.605550 4.971609 4.107233 3.934695 5.129346 21 C 4.572667 4.573164 4.802057 4.841965 5.865678 22 H 5.517033 5.517551 5.832850 5.771760 6.904374 23 H 4.394386 4.395010 4.807185 5.078402 5.792980 16 17 18 19 20 16 C 0.000000 17 H 1.109298 0.000000 18 H 1.111393 1.766069 0.000000 19 O 4.107282 3.934445 5.129378 0.000000 20 O 4.524436 4.560230 5.621098 2.334083 0.000000 21 C 4.802021 4.841530 5.865725 1.458053 1.458054 22 H 5.832805 5.771305 6.904390 2.082008 2.082007 23 H 4.807232 5.078099 5.793198 2.083584 2.083587 21 22 23 21 C 0.000000 22 H 1.097267 0.000000 23 H 1.097648 1.867721 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866341 0.8909357 0.8497737 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9466550932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539090385585E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966670 0.000000902 0.000489739 2 6 0.001098665 -0.000003880 0.000590507 3 6 0.001098508 0.000003956 0.000590442 4 6 0.000966507 -0.000000870 0.000489622 5 1 0.000085705 0.000000711 0.000044694 6 1 0.000085669 -0.000000709 0.000044668 7 6 -0.001464697 0.000000445 -0.000884457 8 1 -0.000145117 0.000001366 -0.000093407 9 6 -0.001464536 -0.000000655 -0.000884407 10 1 -0.000145087 -0.000001389 -0.000093399 11 1 0.000110638 -0.000001075 0.000063149 12 1 0.000110671 0.000001086 0.000063162 13 6 0.000842983 0.000000525 0.000402396 14 1 0.000040754 -0.000003053 0.000045093 15 1 0.000069544 0.000001384 0.000004105 16 6 0.000842638 -0.000000403 0.000402189 17 1 0.000040655 0.000003098 0.000045113 18 1 0.000069486 -0.000001398 0.000004014 19 8 -0.001434364 0.000013436 -0.000723895 20 8 -0.001433894 -0.000013508 -0.000723713 21 6 -0.000379311 0.000000023 0.000069409 22 1 -0.000019139 0.000000019 0.000106267 23 1 0.000057053 -0.000000012 -0.000051290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464697 RMS 0.000517994 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005238356 at pt 36 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.47728 # 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 0.735529 -0.731175 1.485725 2 6 0 1.414122 -1.421018 0.556762 3 6 0 1.413852 1.420995 0.557058 4 6 0 0.735345 0.730829 1.485845 5 1 0 0.150974 -1.226762 2.257677 6 1 0 0.150594 1.226145 2.257823 7 6 0 -0.988461 -0.672736 -1.289433 8 1 0 -0.499422 -1.450396 -1.832484 9 6 0 -0.988426 0.672646 -1.289478 10 1 0 -0.499337 1.450241 -1.832576 11 1 0 1.406030 2.509386 0.532003 12 1 0 1.406575 -2.509407 0.531535 13 6 0 2.241412 0.771771 -0.512471 14 1 0 1.900669 1.139370 -1.502135 15 1 0 3.287221 1.132956 -0.407972 16 6 0 2.241355 -0.771416 -0.512791 17 1 0 1.900201 -1.138585 -1.502477 18 1 0 3.287177 -1.132715 -0.408851 19 8 0 -1.858532 -1.167018 -0.304783 20 8 0 -1.858480 1.167037 -0.304868 21 6 0 -2.428256 0.000046 0.358090 22 1 0 -3.511704 0.000065 0.184892 23 1 0 -2.097165 0.000075 1.404698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.440159 2.842013 0.000000 4 C 1.462004 2.440160 1.341397 0.000000 5 H 1.087760 2.127532 3.390808 2.183891 0.000000 6 H 2.183892 3.390809 2.127531 1.087759 2.452907 7 C 3.267577 3.121020 3.682981 3.555795 3.766597 8 H 3.612879 3.061210 4.197071 4.158570 4.147583 9 C 3.555909 3.682970 3.121003 3.267597 4.181901 10 H 4.158677 4.196950 3.061290 3.613020 4.931473 11 H 3.443892 3.930490 1.088708 2.126710 4.302548 12 H 2.126709 1.088708 3.930491 3.443892 2.490237 13 C 2.918787 2.576042 1.500079 2.502635 4.004720 14 H 3.712654 3.321351 2.134615 3.233097 4.774537 15 H 3.684047 3.310890 2.126914 3.203174 4.744471 16 C 2.502639 1.500080 2.576044 2.918794 3.500361 17 H 3.232923 2.134597 3.321094 3.712367 4.148051 18 H 3.203367 2.126937 3.311157 3.684361 4.117643 19 O 3.181986 3.393677 4.260173 3.679181 3.256975 20 O 3.679445 4.260324 3.393460 3.181958 4.041636 21 C 3.437409 4.101557 4.101278 3.437186 3.430149 22 H 4.501763 5.140188 5.139908 4.501547 4.383692 23 H 2.926678 3.881706 3.881333 2.926380 2.699413 6 7 8 9 10 6 H 0.000000 7 C 4.181653 0.000000 8 H 4.931227 1.067154 0.000000 9 C 3.766573 1.345382 2.245281 0.000000 10 H 4.147770 2.245280 2.900637 1.067154 0.000000 11 H 2.490237 4.379170 4.990132 3.524888 3.216123 12 H 4.302547 3.524980 3.216040 4.379222 4.990024 13 C 3.500357 3.622479 3.767311 3.323465 3.116842 14 H 4.148202 3.417023 3.546329 2.934267 2.442512 15 H 4.117472 4.724295 4.800167 4.389772 4.058102 16 C 4.004727 3.323346 3.116803 3.622160 3.766827 17 H 4.774194 2.933730 2.442196 3.416152 3.545246 18 H 4.744841 4.389543 4.057830 4.723941 4.799620 19 O 4.041134 1.403878 2.064305 2.260768 3.321386 20 O 3.256878 2.260768 3.321387 1.403879 2.064308 21 C 3.429690 2.289100 3.259264 2.289101 3.259265 22 H 4.383234 2.998842 3.904804 2.998844 3.904810 23 H 2.698795 2.990024 3.890501 2.990024 3.890499 11 12 13 14 15 11 H 0.000000 12 H 5.018793 0.000000 13 C 2.192736 3.543026 0.000000 14 H 2.501865 4.206366 1.109356 0.000000 15 H 2.513363 4.205509 1.111346 1.766284 0.000000 16 C 3.543025 2.192735 1.543187 2.178525 2.175191 17 H 4.206067 2.502004 2.178531 2.277955 2.877787 18 H 4.205807 2.513219 2.175185 2.877506 2.265670 19 O 4.987337 3.627998 4.539998 4.569975 5.637314 20 O 3.627573 4.987625 4.124130 3.945303 5.146847 21 C 4.585716 4.586216 4.812405 4.847483 5.876820 22 H 5.531844 5.532367 5.846383 5.782548 6.918115 23 H 4.396660 4.397285 4.805653 5.072510 5.793169 16 17 18 19 20 16 C 0.000000 17 H 1.109358 0.000000 18 H 1.111343 1.766282 0.000000 19 O 4.124178 3.945042 5.146876 0.000000 20 O 4.539767 4.569228 5.637150 2.334055 0.000000 21 C 4.812365 4.847033 5.876863 1.458089 1.458090 22 H 5.846336 5.782081 6.918129 2.082028 2.082028 23 H 4.805697 5.072194 5.793385 2.083597 2.083600 21 22 23 21 C 0.000000 22 H 1.097204 0.000000 23 H 1.097730 1.867846 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830293 0.8829700 0.8433314 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4158873043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542147817465E-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000891999 0.000001056 0.000454707 2 6 0.000971752 -0.000002764 0.000514827 3 6 0.000971573 0.000002839 0.000514743 4 6 0.000891810 -0.000001015 0.000454571 5 1 0.000079779 0.000000651 0.000041908 6 1 0.000079734 -0.000000648 0.000041877 7 6 -0.001310642 0.000000337 -0.000781584 8 1 -0.000129817 0.000001315 -0.000082332 9 6 -0.001310484 -0.000000535 -0.000781532 10 1 -0.000129787 -0.000001336 -0.000082323 11 1 0.000095121 -0.000000713 0.000053197 12 1 0.000095159 0.000000724 0.000053216 13 6 0.000760942 0.000000416 0.000360242 14 1 0.000039690 -0.000002392 0.000039412 15 1 0.000062837 0.000001111 0.000006260 16 6 0.000760526 -0.000000309 0.000359969 17 1 0.000039569 0.000002448 0.000039430 18 1 0.000062771 -0.000001135 0.000006146 19 8 -0.001292643 0.000012781 -0.000644868 20 8 -0.001292202 -0.000012855 -0.000644700 21 6 -0.000365501 0.000000017 0.000036254 22 1 -0.000016893 0.000000017 0.000089467 23 1 0.000044710 -0.000000011 -0.000048885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310642 RMS 0.000464974 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005423973 at pt 71 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.73516 # 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 0.744691 -0.731169 1.490380 2 6 0 1.423911 -1.421024 0.561935 3 6 0 1.423638 1.421001 0.562231 4 6 0 0.744504 0.730824 1.490498 5 1 0 0.160780 -1.226684 2.262864 6 1 0 0.160394 1.226067 2.263005 7 6 0 -1.001707 -0.672738 -1.297352 8 1 0 -0.514832 -1.450328 -1.842449 9 6 0 -1.001670 0.672645 -1.297397 10 1 0 -0.514745 1.450171 -1.842540 11 1 0 1.417326 2.509437 0.538264 12 1 0 1.417876 -2.509457 0.537798 13 6 0 2.249137 0.771763 -0.508811 14 1 0 1.905434 1.139134 -1.497599 15 1 0 3.295102 1.133146 -0.407064 16 6 0 2.249075 -0.771406 -0.509135 17 1 0 1.904948 -1.138341 -1.497940 18 1 0 3.295051 -1.132909 -0.407958 19 8 0 -1.868336 -1.167002 -0.309715 20 8 0 -1.868280 1.167021 -0.309799 21 6 0 -2.432104 0.000046 0.358330 22 1 0 -3.517019 0.000067 0.194979 23 1 0 -2.091305 0.000073 1.401899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.440136 2.842025 0.000000 4 C 1.461992 2.440137 1.341361 0.000000 5 H 1.087759 2.127540 3.390752 2.183831 0.000000 6 H 2.183833 3.390753 2.127539 1.087758 2.452751 7 C 3.290101 3.146506 3.704604 3.576499 3.785944 8 H 3.634740 3.088794 4.217189 4.177546 4.166541 9 C 3.576613 3.704592 3.146485 3.290116 4.199309 10 H 4.177651 4.217066 3.088867 3.634874 4.947345 11 H 3.443906 3.930537 1.088718 2.126712 4.302529 12 H 2.126711 1.088718 3.930538 3.443906 2.490311 13 C 2.918719 2.576006 1.500029 2.502565 4.004648 14 H 3.711249 3.320836 2.134121 3.231594 4.773048 15 H 3.685181 3.311208 2.127150 3.204396 4.745660 16 C 2.502569 1.500030 2.576008 2.918726 3.500319 17 H 3.231415 2.134102 3.320571 3.710953 4.146513 18 H 3.204593 2.127174 3.311481 3.685502 4.118949 19 O 3.202842 3.415141 4.277282 3.697221 3.277047 20 O 3.697483 4.277431 3.414919 3.202808 4.057770 21 C 3.450831 4.114577 4.114297 3.450606 3.443133 22 H 4.513861 5.154313 5.154030 4.513641 4.394004 23 H 2.930088 3.883529 3.883157 2.929789 2.705195 6 7 8 9 10 6 H 0.000000 7 C 4.199057 0.000000 8 H 4.947098 1.067157 0.000000 9 C 3.785912 1.345383 2.245241 0.000000 10 H 4.166717 2.245240 2.900499 1.067157 0.000000 11 H 2.490311 4.398573 5.008071 3.548943 3.243943 12 H 4.302527 3.549042 3.243870 4.398627 5.007962 13 C 3.500315 3.643674 3.788905 3.346556 3.142946 14 H 4.146669 3.431391 3.561169 2.951092 2.464344 15 H 4.118774 4.745144 4.821853 4.412143 4.083629 16 C 4.004654 3.346432 3.142904 3.643348 3.788413 17 H 4.772694 2.950537 2.464013 3.430498 3.560064 18 H 4.746039 4.411905 4.083348 4.744780 4.821293 19 O 4.057267 1.403841 2.064344 2.260735 3.321348 20 O 3.276938 2.260735 3.321349 1.403841 2.064347 21 C 3.442667 2.289095 3.259286 2.289096 3.259287 22 H 4.393538 3.001086 3.907414 3.001088 3.907421 23 H 2.704573 2.987617 3.887767 2.987617 3.887764 11 12 13 14 15 11 H 0.000000 12 H 5.018894 0.000000 13 C 2.192667 3.542991 0.000000 14 H 2.502143 4.206277 1.109412 0.000000 15 H 2.512740 4.205389 1.111303 1.766488 0.000000 16 C 3.542991 2.192666 1.543169 2.178374 2.175295 17 H 4.205970 2.502285 2.178380 2.277475 2.877880 18 H 4.205695 2.512593 2.175289 2.877591 2.266055 19 O 5.003084 3.649610 4.555439 4.579374 5.653428 20 O 3.649178 5.003372 4.141130 3.956332 5.164409 21 C 4.598644 4.599148 4.823017 4.853476 5.888177 22 H 5.546399 5.546930 5.859982 5.793556 6.931906 23 H 4.399235 4.399860 4.804764 5.067393 5.793927 16 17 18 19 20 16 C 0.000000 17 H 1.109414 0.000000 18 H 1.111299 1.766486 0.000000 19 O 4.141176 3.956055 5.164433 0.000000 20 O 4.555200 4.578606 5.653256 2.334023 0.000000 21 C 4.822973 4.853008 5.888216 1.458122 1.458123 22 H 5.859931 5.793072 6.931916 2.082048 2.082047 23 H 4.804804 5.067060 5.794141 2.083604 2.083607 21 22 23 21 C 0.000000 22 H 1.097144 0.000000 23 H 1.097808 1.867971 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795181 0.8750513 0.8368841 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8862647582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544886153302E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000816909 0.000001051 0.000418159 2 6 0.000861357 -0.000002028 0.000450870 3 6 0.000861164 0.000002103 0.000450768 4 6 0.000816677 -0.000001003 0.000417994 5 1 0.000073537 0.000000590 0.000038796 6 1 0.000073484 -0.000000586 0.000038760 7 6 -0.001171139 0.000000234 -0.000690411 8 1 -0.000116039 0.000001266 -0.000072518 9 6 -0.001170986 -0.000000421 -0.000690360 10 1 -0.000116008 -0.000001285 -0.000072507 11 1 0.000082442 -0.000000493 0.000045304 12 1 0.000082486 0.000000505 0.000045329 13 6 0.000683707 0.000000384 0.000320826 14 1 0.000037592 -0.000001900 0.000034556 15 1 0.000056465 0.000000883 0.000007146 16 6 0.000683218 -0.000000288 0.000320489 17 1 0.000037448 0.000001966 0.000034573 18 1 0.000056389 -0.000000917 0.000007010 19 8 -0.001158406 0.000011890 -0.000571068 20 8 -0.001157991 -0.000011964 -0.000570911 21 6 -0.000350724 0.000000011 0.000008673 22 1 -0.000015354 0.000000015 0.000074290 23 1 0.000033774 -0.000000011 -0.000045767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171139 RMS 0.000416294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005539582 at pt 71 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.99304 # 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 0.754049 -0.731162 1.495147 2 6 0 1.433626 -1.421025 0.567015 3 6 0 1.433351 1.421004 0.567309 4 6 0 0.753860 0.730818 1.495264 5 1 0 0.170850 -1.226604 2.268214 6 1 0 0.170456 1.225988 2.268349 7 6 0 -1.014937 -0.672740 -1.305181 8 1 0 -0.530221 -1.450263 -1.852303 9 6 0 -1.014899 0.672645 -1.305225 10 1 0 -0.530129 1.450103 -1.852392 11 1 0 1.428318 2.509476 0.544262 12 1 0 1.428875 -2.509495 0.543800 13 6 0 2.256890 0.771755 -0.505172 14 1 0 1.910428 1.138922 -1.493130 15 1 0 3.302997 1.133318 -0.405988 16 6 0 2.256822 -0.771397 -0.505500 17 1 0 1.909919 -1.138120 -1.493472 18 1 0 3.302937 -1.133088 -0.406903 19 8 0 -1.878144 -1.166986 -0.314591 20 8 0 -1.878085 1.167004 -0.314673 21 6 0 -2.436229 0.000047 0.358305 22 1 0 -3.522452 0.000070 0.204294 23 1 0 -2.086249 0.000072 1.398908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341329 0.000000 3 C 2.440113 2.842029 0.000000 4 C 1.461980 2.440114 1.341329 0.000000 5 H 1.087757 2.127552 3.390695 2.183771 0.000000 6 H 2.183772 3.390695 2.127551 1.087757 2.452592 7 C 3.312788 3.171831 3.726137 3.597375 3.805523 8 H 3.656758 3.116192 4.237253 4.196687 4.185712 9 C 3.597490 3.726125 3.171806 3.312797 4.216943 10 H 4.196790 4.237127 3.116257 3.656883 4.963419 11 H 3.443916 3.930570 1.088728 2.126716 4.302503 12 H 2.126715 1.088727 3.930571 3.443916 2.490389 13 C 2.918658 2.575972 1.499985 2.502502 4.004581 14 H 3.710017 3.320372 2.133678 3.230278 4.771745 15 H 3.686154 3.311488 2.127356 3.205443 4.746676 16 C 2.502505 1.499986 2.575974 2.918664 3.500283 17 H 3.230092 2.133659 3.320098 3.709709 4.145174 18 H 3.205646 2.127381 3.311770 3.686486 4.120069 19 O 3.223901 3.436508 4.294350 3.715465 3.297395 20 O 3.715725 4.294496 3.436280 3.223858 4.074162 21 C 3.464816 4.127806 4.127524 3.464587 3.456773 22 H 4.526529 5.168539 5.168252 4.526306 4.405108 23 H 2.934494 3.886011 3.885639 2.934193 2.711996 6 7 8 9 10 6 H 0.000000 7 C 4.216686 0.000000 8 H 4.963169 1.067163 0.000000 9 C 3.805480 1.345384 2.245205 0.000000 10 H 4.185876 2.245204 2.900366 1.067162 0.000000 11 H 2.490389 4.417740 5.025826 3.572654 3.271351 12 H 4.302502 3.572761 3.271290 4.417797 5.025718 13 C 3.500279 3.664892 3.810527 3.369645 3.169011 14 H 4.145336 3.446041 3.576262 2.968208 2.486407 15 H 4.119889 4.766020 4.843581 4.434532 4.109172 16 C 4.004586 3.369515 3.168966 3.664556 3.810023 17 H 4.771377 2.967628 2.486056 3.445122 3.575130 18 H 4.747068 4.434283 4.108878 4.765643 4.843006 19 O 4.073655 1.403806 2.064389 2.260705 3.321314 20 O 3.297272 2.260705 3.321314 1.403807 2.064391 21 C 3.456299 2.289082 3.259302 2.289082 3.259304 22 H 4.404630 3.003135 3.909796 3.003137 3.909803 23 H 2.711367 2.985378 3.885238 2.985378 3.885235 11 12 13 14 15 11 H 0.000000 12 H 5.018971 0.000000 13 C 2.192604 3.542958 0.000000 14 H 2.502362 4.206177 1.109464 0.000000 15 H 2.512211 4.205296 1.111263 1.766681 0.000000 16 C 3.542957 2.192603 1.543152 2.178238 2.175391 17 H 4.205859 2.502509 2.178244 2.277042 2.877971 18 H 4.205613 2.512059 2.175384 2.877672 2.266406 19 O 5.018634 3.670905 4.570945 4.589056 5.669566 20 O 3.670463 5.018925 4.158188 3.967667 5.181996 21 C 4.611565 4.612075 4.833889 4.859863 5.899759 22 H 5.560830 5.561369 5.873639 5.804690 6.945751 23 H 4.402239 4.402866 4.804567 5.063032 5.795332 16 17 18 19 20 16 C 0.000000 17 H 1.109467 0.000000 18 H 1.111260 1.766679 0.000000 19 O 4.158230 3.967369 5.182014 0.000000 20 O 4.570697 4.588261 5.669384 2.333989 0.000000 21 C 4.833840 4.859372 5.899793 1.458154 1.458154 22 H 5.873583 5.804183 6.945758 2.082069 2.082068 23 H 4.804602 5.062677 5.795544 2.083606 2.083608 21 22 23 21 C 0.000000 22 H 1.097088 0.000000 23 H 1.097880 1.868096 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760971 0.8671852 0.8304383 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3580687234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547332955992E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743010 0.000000966 0.000381309 2 6 0.000764232 -0.000001531 0.000396025 3 6 0.000764005 0.000001605 0.000395897 4 6 0.000742744 -0.000000913 0.000381118 5 1 0.000067205 0.000000528 0.000035528 6 1 0.000067143 -0.000000522 0.000035486 7 6 -0.001044519 0.000000136 -0.000609258 8 1 -0.000103594 0.000001222 -0.000063785 9 6 -0.001044362 -0.000000315 -0.000609200 10 1 -0.000103563 -0.000001240 -0.000063774 11 1 0.000071898 -0.000000367 0.000038934 12 1 0.000071949 0.000000378 0.000038964 13 6 0.000611671 0.000000401 0.000284430 14 1 0.000034910 -0.000001532 0.000030373 15 1 0.000050478 0.000000690 0.000007243 16 6 0.000611103 -0.000000315 0.000284027 17 1 0.000034742 0.000001608 0.000030390 18 1 0.000050391 -0.000000734 0.000007081 19 8 -0.001032778 0.000010849 -0.000503176 20 8 -0.001032383 -0.000010923 -0.000503026 21 6 -0.000334405 0.000000006 -0.000013296 22 1 -0.000014268 0.000000013 0.000060914 23 1 0.000024392 -0.000000011 -0.000042205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044519 RMS 0.000371641 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005595368 at pt 71 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.25092 # 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 0.763571 -0.731155 1.500006 2 6 0 1.443298 -1.421024 0.572027 3 6 0 1.443020 1.421003 0.572319 4 6 0 0.763378 0.730812 1.500119 5 1 0 0.181136 -1.226524 2.273693 6 1 0 0.180731 1.225908 2.273821 7 6 0 -1.028160 -0.672742 -1.312932 8 1 0 -0.545600 -1.450200 -1.862063 9 6 0 -1.028119 0.672645 -1.312975 10 1 0 -0.545502 1.450037 -1.862150 11 1 0 1.439098 2.509506 0.550067 12 1 0 1.439664 -2.509524 0.549611 13 6 0 2.264660 0.771748 -0.501557 14 1 0 1.915582 1.138731 -1.488720 15 1 0 3.310901 1.133474 -0.404808 16 6 0 2.264583 -0.771389 -0.501892 17 1 0 1.915043 -1.137917 -1.489062 18 1 0 3.310829 -1.133253 -0.405752 19 8 0 -1.887937 -1.166969 -0.319400 20 8 0 -1.887874 1.166986 -0.319481 21 6 0 -2.440630 0.000047 0.358022 22 1 0 -3.528015 0.000072 0.212821 23 1 0 -2.082015 0.000071 1.395753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.440090 2.842028 0.000000 4 C 1.461968 2.440091 1.341302 0.000000 5 H 1.087755 2.127569 3.390638 2.183709 0.000000 6 H 2.183710 3.390638 2.127568 1.087755 2.452432 7 C 3.335615 3.197045 3.747622 3.618401 3.825303 8 H 3.678921 3.143463 4.257304 4.215982 4.205074 9 C 3.618517 3.747610 3.197014 3.335617 4.234775 10 H 4.216084 4.257175 3.143518 3.679036 4.979676 11 H 3.443923 3.930593 1.088737 2.126722 4.302472 12 H 2.126722 1.088737 3.930594 3.443923 2.490470 13 C 2.918603 2.575941 1.499945 2.502445 4.004519 14 H 3.708919 3.319951 2.133277 3.229107 4.770585 15 H 3.687011 3.311738 2.127541 3.206362 4.747566 16 C 2.502449 1.499946 2.575943 2.918608 3.500253 17 H 3.228912 2.133256 3.319664 3.708596 4.143985 18 H 3.206574 2.127566 3.312032 3.687356 4.121056 19 O 3.245099 3.457790 4.311385 3.733858 3.317942 20 O 3.734118 4.311530 3.457555 3.245047 4.090751 21 C 3.479323 4.141272 4.140988 3.479091 3.471012 22 H 4.539741 5.182904 5.182612 4.539512 4.416959 23 H 2.939885 3.889199 3.888826 2.939581 2.719773 6 7 8 9 10 6 H 0.000000 7 C 4.234511 0.000000 8 H 4.979422 1.067169 0.000000 9 C 3.825247 1.345387 2.245172 0.000000 10 H 4.205223 2.245170 2.900237 1.067169 0.000000 11 H 2.490469 4.436759 5.043478 3.596129 3.298470 12 H 4.302472 3.596246 3.298425 4.436820 5.043372 13 C 3.500249 3.686128 3.832178 3.392729 3.195043 14 H 4.144155 3.460918 3.591569 2.985548 2.508645 15 H 4.120869 4.786914 4.865343 4.456929 4.134719 16 C 4.004524 3.392591 3.194993 3.685781 3.831660 17 H 4.770198 2.984938 2.508269 3.459963 3.590402 18 H 4.747975 4.456666 4.134409 4.786522 4.864748 19 O 4.090237 1.403774 2.064436 2.260676 3.321284 20 O 3.317802 2.260676 3.321284 1.403774 2.064439 21 C 3.470526 2.289062 3.259315 2.289063 3.259317 22 H 4.416468 3.004975 3.911935 3.004977 3.911941 23 H 2.719136 2.983331 3.882940 2.983331 3.882938 11 12 13 14 15 11 H 0.000000 12 H 5.019030 0.000000 13 C 2.192548 3.542926 0.000000 14 H 2.502541 4.206073 1.109513 0.000000 15 H 2.511752 4.205220 1.111227 1.766863 0.000000 16 C 3.542925 2.192547 1.543138 2.178116 2.175479 17 H 4.205742 2.502695 2.178123 2.276647 2.878062 18 H 4.205551 2.511593 2.175472 2.877749 2.266727 19 O 5.034044 3.691959 4.586487 4.598947 5.685705 20 O 3.691506 5.034338 4.175273 3.979221 5.199583 21 C 4.624560 4.625076 4.845013 4.866584 5.911571 22 H 5.575231 5.575780 5.887351 5.815886 6.959657 23 H 4.405756 4.406387 4.805087 5.059399 5.797428 16 17 18 19 20 16 C 0.000000 17 H 1.109516 0.000000 18 H 1.111224 1.766862 0.000000 19 O 4.175310 3.978896 5.199592 0.000000 20 O 4.586227 4.598117 5.685513 2.333955 0.000000 21 C 4.844956 4.866063 5.911599 1.458183 1.458183 22 H 5.887288 5.815351 6.959658 2.082090 2.082089 23 H 4.805115 5.059017 5.797638 2.083603 2.083605 21 22 23 21 C 0.000000 22 H 1.097036 0.000000 23 H 1.097948 1.868220 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727633 0.8593766 0.8239994 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8315614329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549513394161E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671539 0.000000846 0.000345103 2 6 0.000677800 -0.000001186 0.000348259 3 6 0.000677536 0.000001260 0.000348106 4 6 0.000671229 -0.000000789 0.000344880 5 1 0.000060958 0.000000468 0.000032237 6 1 0.000060885 -0.000000462 0.000032187 7 6 -0.000929394 0.000000045 -0.000536752 8 1 -0.000092323 0.000001185 -0.000055983 9 6 -0.000929240 -0.000000215 -0.000536690 10 1 -0.000092292 -0.000001201 -0.000055972 11 1 0.000062941 -0.000000295 0.000033670 12 1 0.000063000 0.000000307 0.000033707 13 6 0.000545037 0.000000441 0.000251185 14 1 0.000031981 -0.000001251 0.000026734 15 1 0.000044909 0.000000527 0.000006903 16 6 0.000544379 -0.000000366 0.000250711 17 1 0.000031787 0.000001339 0.000026753 18 1 0.000044807 -0.000000582 0.000006716 19 8 -0.000916416 0.000009754 -0.000441484 20 8 -0.000916034 -0.000009828 -0.000441341 21 6 -0.000316278 0.000000001 -0.000029889 22 1 -0.000013413 0.000000012 0.000049399 23 1 0.000016600 -0.000000010 -0.000038441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929394 RMS 0.000330743 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005609600 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.50881 # 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 0.773229 -0.731149 1.504937 2 6 0 1.452945 -1.421021 0.576988 3 6 0 1.452663 1.421002 0.577277 4 6 0 0.773030 0.730806 1.505047 5 1 0 0.191598 -1.226443 2.279273 6 1 0 0.191179 1.225828 2.279391 7 6 0 -1.041379 -0.672746 -1.320615 8 1 0 -0.560978 -1.450141 -1.871742 9 6 0 -1.041336 0.672646 -1.320657 10 1 0 -0.560875 1.449974 -1.871826 11 1 0 1.449729 2.509530 0.555730 12 1 0 1.450306 -2.509547 0.555282 13 6 0 2.272440 0.771743 -0.497970 14 1 0 1.920854 1.138558 -1.484357 15 1 0 3.318809 1.133616 -0.403566 16 6 0 2.272353 -0.771382 -0.498312 17 1 0 1.920275 -1.137728 -1.484701 18 1 0 3.318722 -1.133408 -0.404546 19 8 0 -1.897700 -1.166953 -0.324138 20 8 0 -1.897633 1.166970 -0.324216 21 6 0 -2.445300 0.000047 0.357495 22 1 0 -3.533712 0.000074 0.220571 23 1 0 -2.078594 0.000069 1.392460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.440069 2.842023 0.000000 4 C 1.461955 2.440070 1.341278 0.000000 5 H 1.087753 2.127588 3.390581 2.183647 0.000000 6 H 2.183648 3.390581 2.127587 1.087753 2.452270 7 C 3.358565 3.222184 3.769087 3.639561 3.845258 8 H 3.701218 3.170649 4.277371 4.235423 4.224611 9 C 3.639679 3.769077 3.222146 3.358558 4.252783 10 H 4.235524 4.277239 3.170691 3.701321 4.996104 11 H 3.443929 3.930610 1.088745 2.126730 4.302439 12 H 2.126729 1.088745 3.930610 3.443929 2.490552 13 C 2.918553 2.575912 1.499909 2.502395 4.004464 14 H 3.707927 3.319567 2.132912 3.228048 4.769535 15 H 3.687778 3.311964 2.127708 3.207187 4.748363 16 C 2.502398 1.499910 2.575913 2.918559 3.500229 17 H 3.227841 2.132889 3.319264 3.707585 4.142910 18 H 3.207410 2.127735 3.312274 3.688142 4.121947 19 O 3.266390 3.478995 4.328394 3.752361 3.338631 20 O 3.752620 4.328538 3.478751 3.266326 4.107489 21 C 3.494309 4.154988 4.154701 3.494072 3.485791 22 H 4.553462 5.197432 5.197135 4.553227 4.429507 23 H 2.946222 3.893105 3.892731 2.945915 2.728469 6 7 8 9 10 6 H 0.000000 7 C 4.252508 0.000000 8 H 4.995844 1.067178 0.000000 9 C 3.845186 1.345392 2.245142 0.000000 10 H 4.224741 2.245140 2.900115 1.067178 0.000000 11 H 2.490551 4.455689 5.061082 3.619444 3.325390 12 H 4.302438 3.619574 3.325364 4.455757 5.060979 13 C 3.500225 3.707383 3.853864 3.415808 3.221048 14 H 4.143090 3.475982 3.607065 3.003071 2.531026 15 H 4.121751 4.807822 4.887134 4.479331 4.160266 16 C 4.004468 3.415659 3.220991 3.707020 3.853329 17 H 4.769126 3.002421 2.530616 3.474983 3.605853 18 H 4.748793 4.479048 4.159935 4.807410 4.886517 19 O 4.106968 1.403743 2.064485 2.260650 3.321257 20 O 3.338469 2.260649 3.321257 1.403744 2.064488 21 C 3.485291 2.289039 3.259327 2.289039 3.259328 22 H 4.428999 3.006604 3.913827 3.006605 3.913834 23 H 2.727820 2.981489 3.880887 2.981488 3.880884 11 12 13 14 15 11 H 0.000000 12 H 5.019076 0.000000 13 C 2.192496 3.542895 0.000000 14 H 2.502694 4.205973 1.109561 0.000000 15 H 2.511343 4.205155 1.111194 1.767034 0.000000 16 C 3.542894 2.192495 1.543125 2.178005 2.175561 17 H 4.205623 2.502856 2.178012 2.276287 2.878151 18 H 4.205503 2.511177 2.175554 2.877821 2.267024 19 O 5.049354 3.712827 4.602046 4.608996 5.701832 20 O 3.712359 5.049652 4.192363 3.990937 5.217152 21 C 4.637678 4.638203 4.856378 4.873595 5.923609 22 H 5.589667 5.590229 5.901116 5.827110 6.973629 23 H 4.409827 4.410462 4.806319 5.056463 5.800224 16 17 18 19 20 16 C 0.000000 17 H 1.109564 0.000000 18 H 1.111190 1.767033 0.000000 19 O 4.192393 3.990576 5.217150 0.000000 20 O 4.601771 4.608122 5.701627 2.333923 0.000000 21 C 4.856311 4.873035 5.923629 1.458210 1.458211 22 H 5.901044 5.826536 6.973622 2.082113 2.082112 23 H 4.806339 5.056046 5.800433 2.083596 2.083599 21 22 23 21 C 0.000000 22 H 1.096990 0.000000 23 H 1.098010 1.868340 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695140 0.8516297 0.8175728 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3069964633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551450590464E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603340 0.000000711 0.000310207 2 6 0.000600149 -0.000000937 0.000306081 3 6 0.000599846 0.000001011 0.000305900 4 6 0.000602976 -0.000000650 0.000309944 5 1 0.000054915 0.000000406 0.000029014 6 1 0.000054831 -0.000000398 0.000028958 7 6 -0.000824626 -0.000000030 -0.000471797 8 1 -0.000082093 0.000001153 -0.000048993 9 6 -0.000824469 -0.000000134 -0.000471733 10 1 -0.000082060 -0.000001168 -0.000048981 11 1 0.000055174 -0.000000255 0.000029209 12 1 0.000055243 0.000000267 0.000029254 13 6 0.000483825 0.000000485 0.000221088 14 1 0.000029031 -0.000001033 0.000023538 15 1 0.000039772 0.000000388 0.000006372 16 6 0.000483072 -0.000000421 0.000220538 17 1 0.000028809 0.000001135 0.000023561 18 1 0.000039654 -0.000000453 0.000006155 19 8 -0.000809575 0.000008686 -0.000385957 20 8 -0.000809204 -0.000008761 -0.000385815 21 6 -0.000296333 -0.000000002 -0.000041565 22 1 -0.000012615 0.000000012 0.000039697 23 1 0.000010339 -0.000000011 -0.000034674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824626 RMS 0.000293346 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005606184 at pt 71 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.76669 # 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 0.782999 -0.731142 1.509926 2 6 0 1.462580 -1.421017 0.581909 3 6 0 1.462292 1.420999 0.582194 4 6 0 0.782794 0.730801 1.510031 5 1 0 0.202205 -1.226362 2.284934 6 1 0 0.201768 1.225748 2.285039 7 6 0 -1.054599 -0.672750 -1.328239 8 1 0 -0.576363 -1.450084 -1.881349 9 6 0 -1.054553 0.672647 -1.328280 10 1 0 -0.576253 1.449914 -1.881431 11 1 0 1.460251 2.509549 0.561282 12 1 0 1.460842 -2.509565 0.560844 13 6 0 2.280228 0.771738 -0.494409 14 1 0 1.926219 1.138402 -1.480035 15 1 0 3.326720 1.133746 -0.402282 16 6 0 2.280127 -0.771376 -0.494761 17 1 0 1.925589 -1.137553 -1.480382 18 1 0 3.326615 -1.133554 -0.403310 19 8 0 -1.907427 -1.166938 -0.328803 20 8 0 -1.907355 1.166954 -0.328880 21 6 0 -2.450223 0.000047 0.356741 22 1 0 -3.539543 0.000077 0.227583 23 1 0 -2.075948 0.000067 1.389055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341257 0.000000 3 C 2.440048 2.842015 0.000000 4 C 1.461943 2.440049 1.341257 0.000000 5 H 1.087750 2.127611 3.390525 2.183585 0.000000 6 H 2.183586 3.390525 2.127610 1.087750 2.452109 7 C 3.381621 3.247270 3.790551 3.660840 3.865367 8 H 3.723640 3.197776 4.297474 4.255001 4.244306 9 C 3.660961 3.790542 3.247222 3.381603 4.270947 10 H 4.255100 4.297340 3.197805 3.723728 5.012688 11 H 3.443933 3.930621 1.088753 2.126739 4.302404 12 H 2.126738 1.088753 3.930621 3.443933 2.490635 13 C 2.918510 2.575885 1.499877 2.502351 4.004413 14 H 3.707023 3.319217 2.132576 3.227082 4.768577 15 H 3.688477 3.312169 2.127862 3.207938 4.749087 16 C 2.502354 1.499878 2.575886 2.918515 3.500210 17 H 3.226860 2.132551 3.318893 3.706656 4.141925 18 H 3.208175 2.127891 3.312500 3.688864 4.122766 19 O 3.287740 3.500128 4.345381 3.770943 3.359419 20 O 3.771204 4.345525 3.499874 3.287663 4.124345 21 C 3.509730 4.168951 4.168659 3.509485 3.501054 22 H 4.567654 5.212129 5.211826 4.567410 4.442693 23 H 2.953449 3.897710 3.897335 2.953137 2.738012 6 7 8 9 10 6 H 0.000000 7 C 4.270659 0.000000 8 H 5.012420 1.067188 0.000000 9 C 3.865273 1.345397 2.245115 0.000000 10 H 4.244412 2.245114 2.899998 1.067188 0.000000 11 H 2.490635 4.474570 5.078675 3.642649 3.352167 12 H 4.302403 3.642797 3.352165 4.474648 5.078576 13 C 3.500206 3.728657 3.875591 3.438884 3.247035 14 H 4.142118 3.491215 3.622738 3.020754 2.553532 15 H 4.122557 4.828745 4.908958 4.501737 4.185815 16 C 4.004417 3.438722 3.246969 3.728276 3.875034 17 H 4.768138 3.020051 2.553079 3.490158 3.621469 18 H 4.749546 4.501430 4.185454 4.828309 4.908312 19 O 4.123811 1.403713 2.064534 2.260624 3.321233 20 O 3.359230 2.260624 3.321233 1.403714 2.064537 21 C 3.500533 2.289014 3.259338 2.289014 3.259340 22 H 4.442162 3.008027 3.915482 3.008029 3.915489 23 H 2.737348 2.979853 3.879077 2.979853 3.879074 11 12 13 14 15 11 H 0.000000 12 H 5.019114 0.000000 13 C 2.192449 3.542865 0.000000 14 H 2.502828 4.205880 1.109606 0.000000 15 H 2.510976 4.205094 1.111163 1.767195 0.000000 16 C 3.542865 2.192448 1.543114 2.177905 2.175637 17 H 4.205506 2.503000 2.177912 2.275955 2.878239 18 H 4.205467 2.510798 2.175629 2.877887 2.267300 19 O 5.064589 3.733544 4.617612 4.619174 5.717940 20 O 3.733057 5.064894 4.209447 4.002782 5.234695 21 C 4.650940 4.651477 4.867970 4.880866 5.935863 22 H 5.604172 5.604750 5.914936 5.838347 6.987668 23 H 4.414455 4.415096 4.808241 5.054189 5.803700 16 17 18 19 20 16 C 0.000000 17 H 1.109609 0.000000 18 H 1.111159 1.767194 0.000000 19 O 4.209467 4.002375 5.234678 0.000000 20 O 4.617320 4.618243 5.717720 2.333892 0.000000 21 C 4.867891 4.880255 5.935873 1.458236 1.458237 22 H 5.914852 5.837724 6.987651 2.082137 2.082136 23 H 4.808251 5.053726 5.803909 2.083587 2.083590 21 22 23 21 C 0.000000 22 H 1.096950 0.000000 23 H 1.098068 1.868455 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663470 0.8439482 0.8111632 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7846202760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553165855774E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538936 0.000000579 0.000277039 2 6 0.000529908 -0.000000750 0.000268454 3 6 0.000529546 0.000000824 0.000268232 4 6 0.000538518 -0.000000515 0.000276735 5 1 0.000049157 0.000000347 0.000025920 6 1 0.000049058 -0.000000339 0.000025855 7 6 -0.000729281 -0.000000096 -0.000413512 8 1 -0.000072798 0.000001128 -0.000042719 9 6 -0.000729125 -0.000000064 -0.000413445 10 1 -0.000072764 -0.000001142 -0.000042707 11 1 0.000048322 -0.000000230 0.000025346 12 1 0.000048403 0.000000244 0.000025400 13 6 0.000427920 0.000000527 0.000194030 14 1 0.000026200 -0.000000859 0.000020704 15 1 0.000035072 0.000000269 0.000005797 16 6 0.000427055 -0.000000474 0.000193393 17 1 0.000025943 0.000000976 0.000020734 18 1 0.000034933 -0.000000347 0.000005545 19 8 -0.000712142 0.000007708 -0.000336319 20 8 -0.000711772 -0.000007784 -0.000336173 21 6 -0.000274806 -0.000000005 -0.000048938 22 1 -0.000011760 0.000000011 0.000031682 23 1 0.000005477 -0.000000011 -0.000031054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729281 RMS 0.000259211 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005611409 at pt 71 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.02458 # 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 0.792865 -0.731136 1.514961 2 6 0 1.472206 -1.421012 0.586796 3 6 0 1.471912 1.420995 0.587076 4 6 0 0.792651 0.730796 1.515059 5 1 0 0.212932 -1.226281 2.290656 6 1 0 0.212471 1.225669 2.290743 7 6 0 -1.067822 -0.672754 -1.335811 8 1 0 -0.591760 -1.450032 -1.890894 9 6 0 -1.067773 0.672649 -1.335851 10 1 0 -0.591643 1.449857 -1.890972 11 1 0 1.470684 2.509565 0.566740 12 1 0 1.471296 -2.509579 0.566316 13 6 0 2.288025 0.771734 -0.490869 14 1 0 1.931671 1.138262 -1.475750 15 1 0 3.334637 1.133862 -0.400960 16 6 0 2.287906 -0.771370 -0.491234 17 1 0 1.930974 -1.137387 -1.476100 18 1 0 3.334508 -1.133694 -0.402051 19 8 0 -1.917112 -1.166925 -0.333398 20 8 0 -1.917035 1.166939 -0.333473 21 6 0 -2.455378 0.000047 0.355784 22 1 0 -3.545502 0.000080 0.233916 23 1 0 -2.074020 0.000065 1.385557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.440029 2.842007 0.000000 4 C 1.461932 2.440030 1.341239 0.000000 5 H 1.087748 2.127635 3.390470 2.183523 0.000000 6 H 2.183525 3.390470 2.127634 1.087747 2.451950 7 C 3.404771 3.272316 3.812024 3.682224 3.885612 8 H 3.746177 3.224864 4.317623 4.274707 4.264147 9 C 3.682351 3.812018 3.272257 3.404739 4.289252 10 H 4.274806 4.317487 3.224874 3.746247 5.029420 11 H 3.443937 3.930628 1.088760 2.126748 4.302368 12 H 2.126747 1.088760 3.930629 3.443937 2.490719 13 C 2.918471 2.575860 1.499849 2.502312 4.004367 14 H 3.706194 3.318898 2.132268 3.226195 4.767697 15 H 3.689116 3.312355 2.128005 3.208627 4.749749 16 C 2.502315 1.499849 2.575861 2.918476 3.500196 17 H 3.225953 2.132241 3.318546 3.705795 4.141017 18 H 3.208883 2.128036 3.312713 3.689535 4.123527 19 O 3.309127 3.521193 4.362349 3.789585 3.380277 20 O 3.789849 4.362493 3.520925 3.309032 4.141294 21 C 3.525536 4.183144 4.182846 3.525281 3.516743 22 H 4.582268 5.226990 5.226678 4.582014 4.456452 23 H 2.961491 3.902973 3.902595 2.961172 2.748322 6 7 8 9 10 6 H 0.000000 7 C 4.288945 0.000000 8 H 5.029140 1.067199 0.000000 9 C 3.885491 1.345403 2.245091 0.000000 10 H 4.264223 2.245090 2.899889 1.067199 0.000000 11 H 2.490718 4.493425 5.096278 3.665771 3.378835 12 H 4.302367 3.665943 3.378864 4.493516 5.096186 13 C 3.500192 3.749957 3.897367 3.461963 3.273015 14 H 4.141226 3.506611 3.638587 3.038590 2.576162 15 H 4.123302 4.849686 4.930822 4.524152 4.211373 16 C 4.004371 3.461783 3.272935 3.749553 3.896783 17 H 4.767220 3.037819 2.575653 3.505479 3.637244 18 H 4.750247 4.523813 4.210974 4.849220 4.930140 19 O 4.140742 1.403684 2.064582 2.260601 3.321212 20 O 3.380052 2.260601 3.321212 1.403684 2.064585 21 C 3.516196 2.288988 3.259350 2.288989 3.259352 22 H 4.455891 3.009260 3.916916 3.009262 3.916923 23 H 2.747636 2.978416 3.877500 2.978416 3.877497 11 12 13 14 15 11 H 0.000000 12 H 5.019144 0.000000 13 C 2.192405 3.542838 0.000000 14 H 2.502947 4.205796 1.109649 0.000000 15 H 2.510642 4.205036 1.111134 1.767344 0.000000 16 C 3.542837 2.192404 1.543104 2.177813 2.175708 17 H 4.205391 2.503134 2.177821 2.275649 2.878327 18 H 4.205440 2.510449 2.175700 2.877944 2.267556 19 O 5.079763 3.754133 4.633181 4.629469 5.734026 20 O 3.753621 5.080078 4.226522 4.014742 5.252210 21 C 4.664349 4.664902 4.879774 4.888379 5.948317 22 H 5.618755 5.619354 5.928811 5.849602 7.001774 23 H 4.419613 4.420264 4.810809 5.052537 5.807815 16 17 18 19 20 16 C 0.000000 17 H 1.109653 0.000000 18 H 1.111129 1.767343 0.000000 19 O 4.226529 4.014275 5.252174 0.000000 20 O 4.632867 4.628465 5.733787 2.333864 0.000000 21 C 4.879679 4.887703 5.948316 1.458261 1.458262 22 H 5.928712 5.848912 7.001745 2.082162 2.082161 23 H 4.810806 5.052015 5.808022 2.083577 2.083580 21 22 23 21 C 0.000000 22 H 1.096915 0.000000 23 H 1.098120 1.868566 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632602 0.8363354 0.8047752 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2646677548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554678864742E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478599 0.000000456 0.000245838 2 6 0.000466131 -0.000000604 0.000234668 3 6 0.000465702 0.000000679 0.000234405 4 6 0.000478105 -0.000000389 0.000245478 5 1 0.000043726 0.000000293 0.000022987 6 1 0.000043610 -0.000000282 0.000022913 7 6 -0.000642589 -0.000000146 -0.000361188 8 1 -0.000064354 0.000001109 -0.000037086 9 6 -0.000642427 -0.000000011 -0.000361114 10 1 -0.000064320 -0.000001121 -0.000037074 11 1 0.000042206 -0.000000211 0.000021948 12 1 0.000042301 0.000000227 0.000022013 13 6 0.000377091 0.000000556 0.000169825 14 1 0.000023558 -0.000000713 0.000018175 15 1 0.000030800 0.000000168 0.000005259 16 6 0.000376089 -0.000000514 0.000169083 17 1 0.000023261 0.000000850 0.000018214 18 1 0.000030634 -0.000000259 0.000004966 19 8 -0.000623735 0.000006848 -0.000292122 20 8 -0.000623359 -0.000006925 -0.000291972 21 6 -0.000252082 -0.000000008 -0.000052705 22 1 -0.000010783 0.000000010 0.000025167 23 1 0.000001837 -0.000000011 -0.000027678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642589 RMS 0.000228110 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005650791 at pt 71 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.28247 # 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 0.802809 -0.731129 1.520029 2 6 0 1.481826 -1.421006 0.591651 3 6 0 1.481521 1.420991 0.591924 4 6 0 0.802583 0.730791 1.520119 5 1 0 0.223754 -1.226202 2.296423 6 1 0 0.223261 1.225591 2.296487 7 6 0 -1.081053 -0.672759 -1.343336 8 1 0 -0.607176 -1.449983 -1.900384 9 6 0 -1.081000 0.672650 -1.343374 10 1 0 -0.607049 1.449804 -1.900457 11 1 0 1.481040 2.509578 0.572115 12 1 0 1.481679 -2.509590 0.571710 13 6 0 2.295836 0.771730 -0.487345 14 1 0 1.937216 1.138138 -1.471494 15 1 0 3.342564 1.133966 -0.399593 16 6 0 2.295692 -0.771365 -0.487728 17 1 0 1.936429 -1.137228 -1.471850 18 1 0 3.342403 -1.133828 -0.400766 19 8 0 -1.926756 -1.166913 -0.337928 20 8 0 -1.926673 1.166926 -0.338000 21 6 0 -2.460739 0.000047 0.354648 22 1 0 -3.551578 0.000083 0.239639 23 1 0 -2.072738 0.000062 1.381987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341224 0.000000 3 C 2.440011 2.841997 0.000000 4 C 1.461921 2.440012 1.341224 0.000000 5 H 1.087744 2.127661 3.390417 2.183463 0.000000 6 H 2.183464 3.390417 2.127660 1.087744 2.451793 7 C 3.428003 3.297332 3.833511 3.703703 3.905979 8 H 3.768824 3.251923 4.337827 4.294536 4.284123 9 C 3.703838 3.833510 3.297258 3.427953 4.307684 10 H 4.294636 4.337690 3.251910 3.768871 5.046290 11 H 3.443940 3.930632 1.088767 2.126758 4.302331 12 H 2.126757 1.088767 3.930633 3.443940 2.490802 13 C 2.918436 2.575837 1.499823 2.502278 4.004325 14 H 3.705436 3.318609 2.131984 3.225380 4.766891 15 H 3.689701 3.312521 2.128137 3.209260 4.750355 16 C 2.502281 1.499824 2.575839 2.918441 3.500186 17 H 3.225113 2.131954 3.318220 3.704994 4.140175 18 H 3.209543 2.128171 3.312917 3.690162 4.124238 19 O 3.330531 3.542191 4.379296 3.808269 3.401178 20 O 3.808537 4.379442 3.541906 3.330414 4.158315 21 C 3.541677 4.197545 4.197237 3.541409 3.532800 22 H 4.597255 5.242000 5.241677 4.596986 4.470712 23 H 2.970264 3.908835 3.908452 2.969935 2.759310 6 7 8 9 10 6 H 0.000000 7 C 4.307352 0.000000 8 H 5.045993 1.067211 0.000000 9 C 3.905820 1.345409 2.245070 0.000000 10 H 4.284160 2.245069 2.899787 1.067211 0.000000 11 H 2.490801 4.512266 5.113904 3.688828 3.405415 12 H 4.302330 3.689031 3.405485 4.512375 5.113824 13 C 3.500182 3.771292 3.919204 3.485057 3.299001 14 H 4.140407 3.522175 3.654620 3.056587 2.598928 15 H 4.123990 4.870657 4.952738 4.546588 4.236956 16 C 4.004330 3.484853 3.298903 3.770857 3.918584 17 H 4.766363 3.055724 2.598343 3.520944 3.653180 18 H 4.750903 4.546206 4.236506 4.870151 4.952010 19 O 4.157739 1.403655 2.064628 2.260579 3.321194 20 O 3.400909 2.260579 3.321194 1.403656 2.064631 21 C 3.532217 2.288963 3.259364 2.288964 3.259365 22 H 4.470112 3.010319 3.918149 3.010321 3.918156 23 H 2.758594 2.977166 3.876140 2.977165 3.876137 11 12 13 14 15 11 H 0.000000 12 H 5.019168 0.000000 13 C 2.192364 3.542812 0.000000 14 H 2.503054 4.205725 1.109690 0.000000 15 H 2.510337 4.204977 1.111106 1.767483 0.000000 16 C 3.542811 2.192363 1.543095 2.177729 2.175775 17 H 4.205278 2.503261 2.177738 2.275367 2.878415 18 H 4.205422 2.510125 2.175765 2.877993 2.267795 19 O 5.094884 3.774606 4.648757 4.639883 5.750095 20 O 3.774061 5.095214 4.243591 4.026819 5.269700 21 C 4.677891 4.678467 4.891774 4.896127 5.960955 22 H 5.633414 5.634040 5.942743 5.860887 7.015947 23 H 4.425257 4.425922 4.813971 5.051465 5.812509 16 17 18 19 20 16 C 0.000000 17 H 1.109694 0.000000 18 H 1.111101 1.767482 0.000000 19 O 4.243580 4.026272 5.269638 0.000000 20 O 4.648415 4.638782 5.749833 2.333839 0.000000 21 C 4.891658 4.895363 5.960938 1.458285 1.458285 22 H 5.942623 5.860110 7.015900 2.082188 2.082188 23 H 4.813951 5.050865 5.812717 2.083567 2.083569 21 22 23 21 C 0.000000 22 H 1.096885 0.000000 23 H 1.098167 1.868670 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602520 0.8287941 0.7984128 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7473583239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556007803597E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422427 0.000000348 0.000216721 2 6 0.000408166 -0.000000486 0.000204249 3 6 0.000407654 0.000000563 0.000203935 4 6 0.000421841 -0.000000277 0.000216291 5 1 0.000038635 0.000000245 0.000020226 6 1 0.000038498 -0.000000233 0.000020139 7 6 -0.000563880 -0.000000170 -0.000314269 8 1 -0.000056698 0.000001097 -0.000032031 9 6 -0.000563698 0.000000014 -0.000314176 10 1 -0.000056662 -0.000001107 -0.000032019 11 1 0.000036700 -0.000000192 0.000018927 12 1 0.000036813 0.000000210 0.000019004 13 6 0.000331047 0.000000569 0.000148254 14 1 0.000021131 -0.000000584 0.000015906 15 1 0.000026942 0.000000080 0.000004788 16 6 0.000329875 -0.000000543 0.000147383 17 1 0.000020784 0.000000747 0.000015957 18 1 0.000026743 -0.000000186 0.000004443 19 8 -0.000543812 0.000006117 -0.000252824 20 8 -0.000543425 -0.000006199 -0.000252668 21 6 -0.000228633 -0.000000011 -0.000053586 22 1 -0.000009673 0.000000010 0.000019943 23 1 -0.000000775 -0.000000012 -0.000024594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563880 RMS 0.000199826 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005748627 at pt 95 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.54035 # 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 0.812815 -0.731123 1.525122 2 6 0 1.491437 -1.421000 0.596475 3 6 0 1.491119 1.420987 0.596738 4 6 0 0.812573 0.730787 1.525200 5 1 0 0.234651 -1.226124 2.302220 6 1 0 0.234115 1.225515 2.302253 7 6 0 -1.094296 -0.672764 -1.350823 8 1 0 -0.622619 -1.449938 -1.909828 9 6 0 -1.094239 0.672651 -1.350859 10 1 0 -0.622481 1.449753 -1.909896 11 1 0 1.491320 2.509588 0.577408 12 1 0 1.491995 -2.509599 0.577030 13 6 0 2.303668 0.771727 -0.483830 14 1 0 1.942869 1.138031 -1.467265 15 1 0 3.350510 1.134056 -0.398162 16 6 0 2.303492 -0.771360 -0.484237 17 1 0 1.941962 -1.137075 -1.467628 18 1 0 3.350306 -1.133960 -0.399449 19 8 0 -1.936360 -1.166903 -0.342396 20 8 0 -1.936269 1.166914 -0.342465 21 6 0 -2.466278 0.000046 0.353360 22 1 0 -3.557755 0.000087 0.244830 23 1 0 -2.072025 0.000059 1.378361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.439994 2.841987 0.000000 4 C 1.461910 2.439995 1.341210 0.000000 5 H 1.087741 2.127688 3.390365 2.183404 0.000000 6 H 2.183405 3.390365 2.127687 1.087741 2.451639 7 C 3.451310 3.322325 3.855017 3.725267 3.926453 8 H 3.791576 3.278967 4.358092 4.314482 4.304225 9 C 3.725413 3.855023 3.322230 3.451235 4.326232 10 H 4.314585 4.357955 3.278924 3.791593 5.063291 11 H 3.443943 3.930635 1.088773 2.126768 4.302295 12 H 2.126767 1.088773 3.930635 3.443943 2.490884 13 C 2.918406 2.575817 1.499800 2.502248 4.004287 14 H 3.704746 3.318352 2.131725 3.224635 4.766158 15 H 3.690232 3.312667 2.128259 3.209840 4.750904 16 C 2.502251 1.499801 2.575818 2.918411 3.500179 17 H 3.224332 2.131691 3.317912 3.704247 4.139395 18 H 3.210157 2.128297 3.313113 3.690751 4.124902 19 O 3.351938 3.563122 4.396221 3.826980 3.422104 20 O 3.827256 4.396371 3.562814 3.351793 4.175390 21 C 3.558102 4.212124 4.211804 3.557816 3.549165 22 H 4.612559 5.257136 5.256798 4.612270 4.485398 23 H 2.979675 3.915228 3.914839 2.979333 2.770883 6 7 8 9 10 6 H 0.000000 7 C 4.325864 0.000000 8 H 5.062970 1.067224 0.000000 9 C 3.926246 1.345415 2.245052 0.000000 10 H 4.304212 2.245051 2.899692 1.067224 0.000000 11 H 2.490883 4.531098 5.131562 3.711827 3.431921 12 H 4.302294 3.712072 3.432045 4.531233 5.131499 13 C 3.500176 3.792676 3.941119 3.508179 3.325015 14 H 4.139657 3.537925 3.670855 3.074761 2.621853 15 H 4.124624 4.891673 4.974727 4.569060 4.262588 16 C 4.004292 3.507942 3.324891 3.792199 3.940452 17 H 4.765561 3.073775 2.621164 3.536560 3.669285 18 H 4.751522 4.568621 4.262067 4.891115 4.973938 19 O 4.174781 1.403627 2.064671 2.260558 3.321178 20 O 3.421774 2.260558 3.321178 1.403627 2.064674 21 C 3.548532 2.288940 3.259380 2.288941 3.259381 22 H 4.484746 3.011223 3.919202 3.011225 3.919210 23 H 2.770126 2.976086 3.874978 2.976085 3.874974 11 12 13 14 15 11 H 0.000000 12 H 5.019187 0.000000 13 C 2.192327 3.542787 0.000000 14 H 2.503149 4.205668 1.109729 0.000000 15 H 2.510062 4.204914 1.111080 1.767611 0.000000 16 C 3.542786 2.192325 1.543087 2.177652 2.175836 17 H 4.205164 2.503381 2.177663 2.275107 2.878506 18 H 4.205416 2.509823 2.175825 2.878030 2.268017 19 O 5.109953 3.794969 4.664346 4.650427 5.766152 20 O 3.794378 5.110305 4.260660 4.039026 5.287174 21 C 4.691543 4.692150 4.903954 4.904107 5.973758 22 H 5.648129 5.648792 5.956731 5.872227 7.030181 23 H 4.431330 4.432014 4.817666 5.050935 5.817719 16 17 18 19 20 16 C 0.000000 17 H 1.109734 0.000000 18 H 1.111075 1.767611 0.000000 19 O 4.260624 4.038368 5.287076 0.000000 20 O 4.663966 4.649197 5.765860 2.333817 0.000000 21 C 4.903809 4.903226 5.973721 1.458307 1.458308 22 H 5.956583 5.871331 7.030111 2.082215 2.082214 23 H 4.817624 5.050229 5.817927 2.083557 2.083560 21 22 23 21 C 0.000000 22 H 1.096859 0.000000 23 H 1.098209 1.868766 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573207 0.8213267 0.7920797 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2328916734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557169502441E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370368 0.000000254 0.000189674 2 6 0.000355525 -0.000000390 0.000176866 3 6 0.000354899 0.000000472 0.000176483 4 6 0.000369667 -0.000000178 0.000189161 5 1 0.000033905 0.000000199 0.000017661 6 1 0.000033739 -0.000000184 0.000017560 7 6 -0.000492597 -0.000000201 -0.000272187 8 1 -0.000049774 0.000001091 -0.000027507 9 6 -0.000492429 0.000000042 -0.000272105 10 1 -0.000049732 -0.000001099 -0.000027491 11 1 0.000031756 -0.000000174 0.000016244 12 1 0.000031893 0.000000196 0.000016337 13 6 0.000289474 0.000000565 0.000129075 14 1 0.000018924 -0.000000471 0.000013861 15 1 0.000023474 0.000000007 0.000004398 16 6 0.000288080 -0.000000557 0.000128037 17 1 0.000018513 0.000000666 0.000013931 18 1 0.000023227 -0.000000133 0.000003987 19 8 -0.000471694 0.000005527 -0.000217945 20 8 -0.000471278 -0.000005614 -0.000217768 21 6 -0.000204954 -0.000000015 -0.000052246 22 1 -0.000008433 0.000000010 0.000015799 23 1 -0.000002553 -0.000000013 -0.000021825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492597 RMS 0.000174154 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005932051 at pt 95 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.79824 # 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 0.822868 -0.731117 1.530228 2 6 0 1.501038 -1.420994 0.601267 3 6 0 1.500701 1.420983 0.601516 4 6 0 0.822604 0.730783 1.530290 5 1 0 0.245601 -1.226047 2.308032 6 1 0 0.245005 1.225441 2.308021 7 6 0 -1.107558 -0.672770 -1.358279 8 1 0 -0.638101 -1.449898 -1.919239 9 6 0 -1.107495 0.672652 -1.358311 10 1 0 -0.637949 1.449707 -1.919299 11 1 0 1.501521 2.509597 0.582619 12 1 0 1.502247 -2.509606 0.582279 13 6 0 2.311531 0.771725 -0.480314 14 1 0 1.948656 1.137943 -1.463058 15 1 0 3.358483 1.134129 -0.396644 16 6 0 2.311310 -0.771355 -0.480753 17 1 0 1.947581 -1.136923 -1.463430 18 1 0 3.358220 -1.134092 -0.398088 19 8 0 -1.945924 -1.166894 -0.346806 20 8 0 -1.945824 1.166904 -0.346871 21 6 0 -2.471965 0.000046 0.351946 22 1 0 -3.564014 0.000091 0.249567 23 1 0 -2.071797 0.000055 1.374693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.439979 2.841977 0.000000 4 C 1.461901 2.439980 1.341198 0.000000 5 H 1.087738 2.127716 3.390316 2.183347 0.000000 6 H 2.183348 3.390316 2.127714 1.087737 2.451488 7 C 3.474683 3.347302 3.876546 3.746907 3.947023 8 H 3.814433 3.306010 4.378428 4.334545 4.324449 9 C 3.747070 3.876564 3.347179 3.474576 4.344883 10 H 4.334653 4.378292 3.305927 3.814410 5.080418 11 H 3.443946 3.930635 1.088778 2.126779 4.302258 12 H 2.126778 1.088778 3.930636 3.443946 2.490965 13 C 2.918378 2.575798 1.499779 2.502221 4.004253 14 H 3.704126 3.318126 2.131488 3.223958 4.765498 15 H 3.690708 3.312791 2.128371 3.210365 4.751394 16 C 2.502224 1.499780 2.575799 2.918383 3.500175 17 H 3.223607 2.131448 3.317618 3.703547 4.138672 18 H 3.210732 2.128415 3.313306 3.691308 4.125523 19 O 3.373332 3.583986 4.413122 3.845701 3.443029 20 O 3.845990 4.413279 3.583647 3.373147 4.192501 21 C 3.574755 4.226850 4.226513 3.574444 3.565774 22 H 4.628120 5.272374 5.272014 4.627805 4.500429 23 H 2.989630 3.922080 3.921680 2.989269 2.782945 6 7 8 9 10 6 H 0.000000 7 C 4.344466 0.000000 8 H 5.080063 1.067237 0.000000 9 C 3.946749 1.345422 2.245037 0.000000 10 H 4.324366 2.245035 2.899604 1.067237 0.000000 11 H 2.490964 4.549927 5.149260 3.734775 3.458366 12 H 4.302257 3.735079 3.458564 4.550100 5.149222 13 C 3.500171 3.814126 3.963136 3.531351 3.351085 14 H 4.138976 3.553887 3.687321 3.093143 2.644972 15 H 4.125203 4.912754 4.996817 4.591593 4.288302 16 C 4.004257 3.531067 3.350924 3.813594 3.962406 17 H 4.764806 3.091985 2.644138 3.552338 3.685571 18 H 4.752108 4.591075 4.287682 4.912125 4.995945 19 O 4.191843 1.403599 2.064712 2.260539 3.321165 20 O 3.442616 2.260539 3.321164 1.403600 2.064715 21 C 3.565073 2.288919 3.259397 2.288920 3.259399 22 H 4.499704 3.011990 3.920096 3.011992 3.920106 23 H 2.782129 2.975161 3.873995 2.975160 3.873990 11 12 13 14 15 11 H 0.000000 12 H 5.019203 0.000000 13 C 2.192291 3.542764 0.000000 14 H 2.503230 4.205627 1.109766 0.000000 15 H 2.509816 4.204843 1.111056 1.767729 0.000000 16 C 3.542763 2.192290 1.543080 2.177582 2.175894 17 H 4.205044 2.503498 2.177594 2.274867 2.878603 18 H 4.205424 2.509540 2.175881 2.878051 2.268222 19 O 5.124968 3.815227 4.679956 4.661121 5.782208 20 O 3.814573 5.125352 4.277738 4.051381 5.304642 21 C 4.705279 4.705929 4.916297 4.912325 5.986706 22 H 5.662878 5.663592 5.970777 5.883649 7.044473 23 H 4.437768 4.438480 4.821835 5.050907 5.823375 16 17 18 19 20 16 C 0.000000 17 H 1.109771 0.000000 18 H 1.111050 1.767729 0.000000 19 O 4.277667 4.050571 5.304493 0.000000 20 O 4.679526 4.659713 5.781876 2.333798 0.000000 21 C 4.916113 4.911280 5.986641 1.458329 1.458330 22 H 5.970589 5.882588 7.044371 2.082242 2.082242 23 H 4.821761 5.050055 5.823584 2.083549 2.083551 21 22 23 21 C 0.000000 22 H 1.096838 0.000000 23 H 1.098247 1.868855 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544650 0.8139352 0.7857790 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7214518504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558179553353E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322354 0.000000171 0.000164699 2 6 0.000307834 -0.000000311 0.000152262 3 6 0.000307055 0.000000399 0.000151791 4 6 0.000321498 -0.000000088 0.000164070 5 1 0.000029524 0.000000158 0.000015287 6 1 0.000029320 -0.000000138 0.000015164 7 6 -0.000428251 -0.000000226 -0.000234568 8 1 -0.000043530 0.000001094 -0.000023460 9 6 -0.000428037 0.000000062 -0.000234449 10 1 -0.000043487 -0.000001100 -0.000023447 11 1 0.000027310 -0.000000155 0.000013856 12 1 0.000027479 0.000000182 0.000013972 13 6 0.000252053 0.000000541 0.000112066 14 1 0.000016926 -0.000000366 0.000012014 15 1 0.000020372 -0.000000054 0.000004083 16 6 0.000250362 -0.000000556 0.000110807 17 1 0.000016429 0.000000603 0.000012111 18 1 0.000020062 -0.000000098 0.000003583 19 8 -0.000406735 0.000005061 -0.000186961 20 8 -0.000406290 -0.000005156 -0.000186767 21 6 -0.000181483 -0.000000020 -0.000049284 22 1 -0.000007093 0.000000010 0.000012538 23 1 -0.000003673 -0.000000014 -0.000019366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428251 RMS 0.000150904 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006224880 at pt 95 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.05613 # 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 0.832952 -0.731111 1.535335 2 6 0 1.510627 -1.420987 0.606028 3 6 0 1.510262 1.420979 0.606256 4 6 0 0.832655 0.730781 1.535373 5 1 0 0.256580 -1.225973 2.313842 6 1 0 0.255898 1.225370 2.313767 7 6 0 -1.120850 -0.672776 -1.365713 8 1 0 -0.653641 -1.449862 -1.928633 9 6 0 -1.120780 0.672653 -1.365742 10 1 0 -0.653469 1.449663 -1.928682 11 1 0 1.511641 2.509605 0.587746 12 1 0 1.512441 -2.509611 0.587461 13 6 0 2.319441 0.771724 -0.476785 14 1 0 1.954610 1.137879 -1.458868 15 1 0 3.366500 1.134181 -0.395006 16 6 0 2.319156 -0.771351 -0.477271 17 1 0 1.953295 -1.136768 -1.459253 18 1 0 3.366153 -1.134230 -0.396673 19 8 0 -1.955447 -1.166888 -0.351161 20 8 0 -1.955335 1.166895 -0.351219 21 6 0 -2.477766 0.000045 0.350433 22 1 0 -3.570333 0.000097 0.253934 23 1 0 -2.071970 0.000050 1.370997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.439965 2.841967 0.000000 4 C 1.461892 2.439966 1.341187 0.000000 5 H 1.087734 2.127744 3.390269 2.183291 0.000000 6 H 2.183293 3.390269 2.127742 1.087734 2.451343 7 C 3.498118 3.372277 3.898105 3.768614 3.967678 8 H 3.837399 3.333076 4.398848 4.354723 4.344792 9 C 3.768802 3.898142 3.372113 3.497964 4.363627 10 H 4.354841 4.398716 3.332937 3.837322 5.097669 11 H 3.443949 3.930634 1.088783 2.126789 4.302223 12 H 2.126789 1.088783 3.930636 3.443949 2.491045 13 C 2.918354 2.575780 1.499760 2.502197 4.004221 14 H 3.703578 3.317938 2.131273 3.223350 4.764917 15 H 3.691124 3.312887 2.128473 3.210835 4.751819 16 C 2.502200 1.499762 2.575782 2.918359 3.500174 17 H 3.222931 2.131225 3.317330 3.702885 4.138000 18 H 3.211272 2.128524 3.313501 3.691839 4.126106 19 O 3.394692 3.604781 4.429993 3.864410 3.463927 20 O 3.864720 4.430164 3.604398 3.394454 4.209624 21 C 3.591579 4.241691 4.241328 3.591232 3.582561 22 H 4.643875 5.287684 5.287294 4.643521 4.515720 23 H 3.000029 3.929316 3.928900 2.999639 2.795395 6 7 8 9 10 6 H 0.000000 7 C 4.363138 0.000000 8 H 5.097262 1.067251 0.000000 9 C 3.967307 1.345429 2.245024 0.000000 10 H 4.344610 2.245022 2.899525 1.067251 0.000000 11 H 2.491043 4.568759 5.167009 3.757678 3.484766 12 H 4.302222 3.758068 3.485069 4.568988 5.167010 13 C 3.500169 3.835671 3.985288 3.554599 3.377248 14 H 4.138363 3.570098 3.704059 3.111773 2.668335 15 H 4.125725 4.933931 5.019046 4.614219 4.314145 16 C 4.004226 3.554249 3.377032 3.835060 3.984469 17 H 4.764088 3.110371 2.667295 3.568289 3.702055 18 H 4.752671 4.613586 4.313382 4.933202 5.018059 19 O 4.208894 1.403572 2.064749 2.260521 3.321153 20 O 3.463398 2.260520 3.321153 1.403572 2.064753 21 C 3.581762 2.288901 3.259418 2.288901 3.259420 22 H 4.514892 3.012636 3.920850 3.012639 3.920861 23 H 2.794494 2.974375 3.873171 2.974374 3.873165 11 12 13 14 15 11 H 0.000000 12 H 5.019215 0.000000 13 C 2.192259 3.542742 0.000000 14 H 2.503294 4.205610 1.109800 0.000000 15 H 2.509600 4.204759 1.111034 1.767837 0.000000 16 C 3.542740 2.192257 1.543074 2.177517 2.175948 17 H 4.204914 2.503615 2.177532 2.274647 2.878712 18 H 4.205452 2.509271 2.175932 2.878053 2.268412 19 O 5.139926 3.835383 4.695600 4.671992 5.798272 20 O 3.834638 5.140358 4.294839 4.063915 5.322116 21 C 4.719065 4.719778 4.928790 4.920792 5.999782 22 H 5.677633 5.678420 5.984880 5.895187 7.058818 23 H 4.444504 4.445259 4.826413 5.051350 5.829406 16 17 18 19 20 16 C 0.000000 17 H 1.109807 0.000000 18 H 1.111027 1.767838 0.000000 19 O 4.294716 4.062885 5.321895 0.000000 20 O 4.695100 4.670331 5.797886 2.333782 0.000000 21 C 4.928550 4.919513 5.999678 1.458350 1.458350 22 H 5.984636 5.893889 7.058670 2.082270 2.082269 23 H 4.826297 5.050290 5.829616 2.083542 2.083545 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.098281 1.868936 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516840 0.8066214 0.7795140 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2132115913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559052416135E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278275 0.000000111 0.000141764 2 6 0.000264768 -0.000000247 0.000130221 3 6 0.000263779 0.000000347 0.000129627 4 6 0.000277196 -0.000000016 0.000140969 5 1 0.000025488 0.000000122 0.000013101 6 1 0.000025231 -0.000000096 0.000012952 7 6 -0.000370314 -0.000000251 -0.000200981 8 1 -0.000037930 0.000001107 -0.000019850 9 6 -0.000370087 0.000000074 -0.000200855 10 1 -0.000037878 -0.000001111 -0.000019833 11 1 0.000023316 -0.000000135 0.000011733 12 1 0.000023529 0.000000168 0.000011877 13 6 0.000218484 0.000000499 0.000097027 14 1 0.000015130 -0.000000261 0.000010344 15 1 0.000017618 -0.000000108 0.000003839 16 6 0.000216373 -0.000000548 0.000095457 17 1 0.000014512 0.000000561 0.000010479 18 1 0.000017216 -0.000000080 0.000003214 19 8 -0.000348322 0.000004710 -0.000159449 20 8 -0.000347821 -0.000004815 -0.000159215 21 6 -0.000158594 -0.000000025 -0.000045204 22 1 -0.000005683 0.000000011 0.000009991 23 1 -0.000004287 -0.000000018 -0.000017206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370314 RMS 0.000129901 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006661554 at pt 143 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.31402 # 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 0.843048 -0.731105 1.540431 2 6 0 1.520204 -1.420980 0.610758 3 6 0 1.519797 1.420976 0.610955 4 6 0 0.842703 0.730779 1.540434 5 1 0 0.267563 -1.225900 2.319632 6 1 0 0.266754 1.225303 2.319463 7 6 0 -1.134185 -0.672783 -1.373139 8 1 0 -0.669264 -1.449830 -1.938030 9 6 0 -1.134105 0.672653 -1.373163 10 1 0 -0.669066 1.449622 -1.938065 11 1 0 1.521671 2.509611 0.592785 12 1 0 1.522581 -2.509614 0.592582 13 6 0 2.327415 0.771723 -0.473228 14 1 0 1.960779 1.137844 -1.454687 15 1 0 3.374579 1.134205 -0.393201 16 6 0 2.327035 -0.771346 -0.473784 17 1 0 1.959108 -1.136601 -1.455092 18 1 0 3.374108 -1.134381 -0.395200 19 8 0 -1.964928 -1.166882 -0.355459 20 8 0 -1.964801 1.166886 -0.355510 21 6 0 -2.483647 0.000045 0.348851 22 1 0 -3.576684 0.000104 0.258011 23 1 0 -2.072456 0.000042 1.367286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341178 0.000000 3 C 2.439953 2.841956 0.000000 4 C 1.461884 2.439953 1.341179 0.000000 5 H 1.087731 2.127772 3.390224 2.183238 0.000000 6 H 2.183240 3.390224 2.127770 1.087730 2.451203 7 C 3.521611 3.397267 3.919704 3.790380 3.988407 8 H 3.860485 3.360196 4.419371 4.375021 4.365257 9 C 3.790607 3.919769 3.397043 3.521390 4.382454 10 H 4.375157 4.419249 3.359977 3.860328 5.115044 11 H 3.443952 3.930633 1.088788 2.126800 4.302189 12 H 2.126800 1.088788 3.930634 3.443951 2.491122 13 C 2.918332 2.575764 1.499743 2.502175 4.004192 14 H 3.703110 3.317793 2.131080 3.222816 4.764425 15 H 3.691472 3.312946 2.128563 3.211244 4.752168 16 C 2.502179 1.499745 2.575766 2.918338 3.500174 17 H 3.222294 2.131020 3.317038 3.702248 4.137371 18 H 3.211785 2.128627 3.313709 3.692358 4.126658 19 O 3.415996 3.625504 4.446828 3.883081 3.484768 20 O 3.883424 4.447019 3.625057 3.415680 4.226731 21 C 3.608509 4.256609 4.256208 3.608108 3.599454 22 H 4.659753 5.303034 5.302600 4.659343 4.531181 23 H 3.010768 3.936857 3.936417 3.010334 2.808129 6 7 8 9 10 6 H 0.000000 7 C 4.381857 0.000000 8 H 5.114559 1.067265 0.000000 9 C 3.987895 1.345436 2.245014 0.000000 10 H 4.364931 2.245012 2.899452 1.067266 0.000000 11 H 2.491120 4.587598 5.184823 3.780543 3.511141 12 H 4.302188 3.781060 3.511598 4.587914 5.184886 13 C 3.500169 3.857345 4.007621 3.577962 3.403556 14 H 4.137822 3.586617 3.721129 3.130711 2.692015 15 H 4.126187 4.955243 5.041468 4.636980 4.340180 16 C 4.004197 3.577513 3.403258 3.856618 4.006675 17 H 4.763393 3.128946 2.690665 3.584421 3.718751 18 H 4.753225 4.636178 4.339204 4.954368 5.040314 19 O 4.225892 1.403545 2.064784 2.260504 3.321143 20 O 3.484068 2.260503 3.321143 1.403545 2.064788 21 C 3.598510 2.288885 3.259440 2.288886 3.259442 22 H 4.530200 3.013176 3.921479 3.013179 3.921492 23 H 2.807100 2.973714 3.872492 2.973713 3.872484 11 12 13 14 15 11 H 0.000000 12 H 5.019225 0.000000 13 C 2.192228 3.542722 0.000000 14 H 2.503338 4.205624 1.109833 0.000000 15 H 2.509418 4.204650 1.111013 1.767936 0.000000 16 C 3.542720 2.192227 1.543069 2.177458 2.175998 17 H 4.204761 2.503736 2.177477 2.274445 2.878842 18 H 4.205510 2.509010 2.175979 2.878023 2.268587 19 O 5.154817 3.855441 4.711291 4.683080 5.814358 20 O 3.854564 5.155324 4.311975 4.076666 5.339613 21 C 4.732864 4.733672 4.941418 4.929529 6.012967 22 H 5.692357 5.693253 5.999041 5.906884 7.073212 23 H 4.451465 4.452284 4.831341 5.052238 5.835738 16 17 18 19 20 16 C 0.000000 17 H 1.109841 0.000000 18 H 1.111004 1.767937 0.000000 19 O 4.311774 4.075312 5.339283 0.000000 20 O 4.710689 4.681046 5.813893 2.333768 0.000000 21 C 4.941097 4.927905 6.012805 1.458370 1.458371 22 H 5.998713 5.905236 7.072995 2.082297 2.082296 23 H 4.831160 5.050870 5.835952 2.083537 2.083540 21 22 23 21 C 0.000000 22 H 1.096806 0.000000 23 H 1.098311 1.869008 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489766 0.7993871 0.7732875 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7083432467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559801511851E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238005 0.000000071 0.000120820 2 6 0.000226037 -0.000000200 0.000110555 3 6 0.000224735 0.000000316 0.000109785 4 6 0.000236606 0.000000042 0.000119790 5 1 0.000021792 0.000000092 0.000011108 6 1 0.000021457 -0.000000057 0.000010917 7 6 -0.000318369 -0.000000274 -0.000171092 8 1 -0.000032929 0.000001136 -0.000016628 9 6 -0.000318096 0.000000079 -0.000170923 10 1 -0.000032870 -0.000001134 -0.000016612 11 1 0.000019735 -0.000000112 0.000009847 12 1 0.000020012 0.000000156 0.000010035 13 6 0.000188497 0.000000433 0.000083789 14 1 0.000013530 -0.000000150 0.000008825 15 1 0.000015195 -0.000000159 0.000003668 16 6 0.000185771 -0.000000534 0.000081761 17 1 0.000012735 0.000000542 0.000009022 18 1 0.000014655 -0.000000079 0.000002858 19 8 -0.000295885 0.000004460 -0.000135041 20 8 -0.000295295 -0.000004585 -0.000134763 21 6 -0.000136572 -0.000000035 -0.000040407 22 1 -0.000004226 0.000000012 0.000008018 23 1 -0.000004519 -0.000000021 -0.000015331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318369 RMS 0.000110983 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007289131 at pt 143 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.57191 # 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 0.853137 -0.731098 1.545503 2 6 0 1.529768 -1.420972 0.615459 3 6 0 1.529297 1.420974 0.615606 4 6 0 0.852717 0.730779 1.545450 5 1 0 0.278526 -1.225829 2.325384 6 1 0 0.277519 1.225240 2.325068 7 6 0 -1.147582 -0.672791 -1.380572 8 1 0 -0.685004 -1.449804 -1.947459 9 6 0 -1.147488 0.672652 -1.380588 10 1 0 -0.684770 1.449583 -1.947472 11 1 0 1.531597 2.509617 0.597726 12 1 0 1.532681 -2.509615 0.597652 13 6 0 2.335481 0.771722 -0.469622 14 1 0 1.967235 1.137854 -1.450508 15 1 0 3.382751 1.134186 -0.391160 16 6 0 2.334954 -0.771341 -0.470286 17 1 0 1.965011 -1.136405 -1.450944 18 1 0 3.382087 -1.134560 -0.393676 19 8 0 -1.974362 -1.166879 -0.359701 20 8 0 -1.974213 1.166878 -0.359740 21 6 0 -2.489566 0.000043 0.347232 22 1 0 -3.583035 0.000113 0.261889 23 1 0 -2.073160 0.000031 1.363574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.439941 2.841947 0.000000 4 C 1.461876 2.439941 1.341171 0.000000 5 H 1.087727 2.127799 3.390182 2.183187 0.000000 6 H 2.183189 3.390182 2.127797 1.087727 2.451069 7 C 3.545165 3.422298 3.941353 3.812192 4.009208 8 H 3.883710 3.387418 4.440022 4.395445 4.385857 9 C 3.812482 3.941468 3.421981 3.544840 4.401360 10 H 4.395612 4.439920 3.387076 3.883433 5.132550 11 H 3.443955 3.930630 1.088792 2.126811 4.302156 12 H 2.126811 1.088792 3.930632 3.443955 2.491198 13 C 2.918312 2.575750 1.499727 2.502155 4.004165 14 H 3.702739 3.317709 2.130909 3.222363 4.764042 15 H 3.691733 3.312953 2.128642 3.211583 4.752419 16 C 2.502161 1.499729 2.575751 2.918319 3.500175 17 H 3.221682 2.130830 3.316725 3.701614 4.136772 18 H 3.212287 2.128725 3.313946 3.692887 4.127191 19 O 3.437216 3.646152 4.463612 3.901676 3.505518 20 O 3.902073 4.463840 3.645607 3.436781 4.243792 21 C 3.625477 4.271567 4.271104 3.624990 3.616377 22 H 4.675677 5.318388 5.317885 4.675179 4.546713 23 H 3.021732 3.944619 3.944139 3.021229 2.821035 6 7 8 9 10 6 H 0.000000 7 C 4.400592 0.000000 8 H 5.131939 1.067280 0.000000 9 C 4.008477 1.345443 2.245006 0.000000 10 H 4.385309 2.245004 2.899387 1.067281 0.000000 11 H 2.491195 4.606451 5.202721 3.803375 3.537512 12 H 4.302155 3.804090 3.538208 4.606903 5.202883 13 C 3.500169 3.879198 4.030200 3.601492 3.430081 14 H 4.137361 3.603528 3.738624 3.150047 2.716114 15 H 4.126579 4.976748 5.064158 4.659940 4.366498 16 C 4.004171 3.600888 3.429650 3.878295 4.029059 17 H 4.762695 3.147717 2.714282 3.600734 3.735667 18 H 4.753796 4.658873 4.365186 4.975646 5.062747 19 O 4.242780 1.403519 2.064815 2.260488 3.321135 20 O 3.504554 2.260487 3.321134 1.403519 2.064820 21 C 3.615204 2.288872 3.259464 2.288873 3.259467 22 H 4.545495 3.013621 3.921997 3.013624 3.922012 23 H 2.819805 2.973167 3.871942 2.973165 3.871932 11 12 13 14 15 11 H 0.000000 12 H 5.019233 0.000000 13 C 2.192200 3.542703 0.000000 14 H 2.503353 4.205690 1.109862 0.000000 15 H 2.509277 4.204497 1.110995 1.768026 0.000000 16 C 3.542700 2.192198 1.543064 2.177402 2.176045 17 H 4.204565 2.503870 2.177427 2.274260 2.879012 18 H 4.205618 2.508747 2.176021 2.877945 2.268748 19 O 5.169627 3.875411 4.727050 4.694448 5.830484 20 O 3.874326 5.170252 4.329167 4.089698 5.357156 21 C 4.746627 4.747585 4.954172 4.938579 6.026243 22 H 5.707001 5.708066 6.013262 5.918805 7.087649 23 H 4.458568 4.459490 4.836552 5.053562 5.842291 16 17 18 19 20 16 C 0.000000 17 H 1.109874 0.000000 18 H 1.110983 1.768028 0.000000 19 O 4.328843 4.087835 5.356654 0.000000 20 O 4.726292 4.691836 5.829899 2.333757 0.000000 21 C 4.953723 4.936417 6.025992 1.458389 1.458390 22 H 6.012805 5.916611 7.087325 2.082324 2.082323 23 H 4.836273 5.051715 5.842512 2.083535 2.083538 21 22 23 21 C 0.000000 22 H 1.096794 0.000000 23 H 1.098337 1.869072 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463421 0.7922344 0.7671028 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2070374471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560439307139E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201446 0.000000049 0.000101851 2 6 0.000191370 -0.000000164 0.000093095 3 6 0.000189590 0.000000308 0.000092060 4 6 0.000199542 0.000000088 0.000100444 5 1 0.000018436 0.000000069 0.000009307 6 1 0.000017976 -0.000000018 0.000009053 7 6 -0.000271977 -0.000000304 -0.000144544 8 1 -0.000028494 0.000001185 -0.000013754 9 6 -0.000271651 0.000000080 -0.000144334 10 1 -0.000028421 -0.000001174 -0.000013736 11 1 0.000016523 -0.000000086 0.000008172 12 1 0.000016901 0.000000147 0.000008426 13 6 0.000161882 0.000000343 0.000072228 14 1 0.000012132 -0.000000022 0.000007440 15 1 0.000013091 -0.000000216 0.000003580 16 6 0.000158191 -0.000000520 0.000069489 17 1 0.000011065 0.000000557 0.000007733 18 1 0.000012333 -0.000000102 0.000002486 19 8 -0.000248919 0.000004313 -0.000113453 20 8 -0.000248196 -0.000004469 -0.000113096 21 6 -0.000115615 -0.000000050 -0.000035216 22 1 -0.000002734 0.000000015 0.000006502 23 1 -0.000004472 -0.000000028 -0.000013734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271977 RMS 0.000094003 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008186479 at pt 191 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.82980 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863199 -0.731089 1.550538 2 6 0 1.539326 -1.420964 0.620136 3 6 0 1.538746 1.420973 0.620201 4 6 0 0.862654 0.730780 1.550392 5 1 0 0.289449 -1.225760 2.331086 6 1 0 0.288113 1.225182 2.330527 7 6 0 -1.161067 -0.672801 -1.388034 8 1 0 -0.700911 -1.449783 -1.956958 9 6 0 -1.160951 0.672649 -1.388037 10 1 0 -0.700620 1.449545 -1.956937 11 1 0 1.541392 2.509623 0.602549 12 1 0 1.542762 -2.509615 0.602690 13 6 0 2.343681 0.771723 -0.465936 14 1 0 1.974101 1.137939 -1.446318 15 1 0 3.391061 1.134095 -0.388769 16 6 0 2.342910 -0.771336 -0.466778 17 1 0 1.970961 -1.136150 -1.446806 18 1 0 3.390079 -1.134799 -0.392140 19 8 0 -1.983741 -1.166878 -0.363882 20 8 0 -1.983561 1.166869 -0.363902 21 6 0 -2.495475 0.000040 0.345612 22 1 0 -3.589343 0.000127 0.265667 23 1 0 -2.073971 0.000014 1.359875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.439931 2.841937 0.000000 4 C 1.461870 2.439931 1.341164 0.000000 5 H 1.087724 2.127826 3.390142 2.183139 0.000000 6 H 2.183141 3.390142 2.127824 1.087723 2.450942 7 C 3.568789 3.447407 3.963066 3.834036 4.030088 8 H 3.907107 3.414806 4.460835 4.416004 4.406622 9 C 3.834434 3.963265 3.446937 3.568294 4.420349 10 H 4.416229 4.460772 3.414267 3.906636 5.150207 11 H 3.443958 3.930627 1.088796 2.126822 4.302126 12 H 2.126822 1.088796 3.930629 3.443958 2.491270 13 C 2.918293 2.575736 1.499713 2.502138 4.004140 14 H 3.702501 3.317717 2.130761 3.222012 4.763812 15 H 3.691870 3.312874 2.128706 3.211829 4.752527 16 C 2.502144 1.499715 2.575737 2.918302 3.500177 17 H 3.221067 2.130651 3.316354 3.700941 4.136179 18 H 3.212802 2.128821 3.314248 3.693466 4.127728 19 O 3.458321 3.666722 4.480325 3.920143 3.526147 20 O 3.920634 4.480619 3.666017 3.457693 4.260776 21 C 3.642401 4.286518 4.285953 3.641772 3.633248 22 H 4.691556 5.333703 5.333085 4.690912 4.562212 23 H 3.032793 3.952506 3.951958 3.032175 2.833994 6 7 8 9 10 6 H 0.000000 7 C 4.419294 0.000000 8 H 5.149382 1.067295 0.000000 9 C 4.028995 1.345450 2.245000 0.000000 10 H 4.405711 2.244998 2.899328 1.067296 0.000000 11 H 2.491266 4.625314 5.220718 3.826169 3.563896 12 H 4.302124 3.827213 3.564984 4.625999 5.221054 13 C 3.500170 3.901304 4.053119 3.625263 3.456920 14 H 4.136995 3.620974 3.756693 3.169928 2.740796 15 H 4.126882 4.998527 5.087227 4.683192 4.393235 16 C 4.004147 3.624400 3.456266 3.900110 4.051662 17 H 4.761944 3.166661 2.738160 3.617192 3.752785 18 H 4.754432 4.681685 4.391362 4.997055 5.085395 19 O 4.259474 1.403493 2.064844 2.260472 3.321129 20 O 3.524749 2.260471 3.321127 1.403493 2.064849 21 C 3.631697 2.288862 3.259490 2.288863 3.259494 22 H 4.560600 3.013981 3.922415 3.013985 3.922436 23 H 2.832427 2.972722 3.871510 2.972720 3.871496 11 12 13 14 15 11 H 0.000000 12 H 5.019238 0.000000 13 C 2.192173 3.542685 0.000000 14 H 2.503320 4.205846 1.109889 0.000000 15 H 2.509196 4.204262 1.110978 1.768107 0.000000 16 C 3.542681 2.192171 1.543060 2.177350 2.176091 17 H 4.204288 2.504036 2.177385 2.274091 2.879260 18 H 4.205813 2.508463 2.176057 2.877781 2.268897 19 O 5.184324 3.895309 4.742908 4.706205 5.846674 20 O 3.893881 5.185151 4.346444 4.103114 5.374780 21 C 4.760285 4.761493 4.967045 4.948023 6.039594 22 H 5.721495 5.722839 6.027551 5.931055 7.102127 23 H 4.465706 4.466802 4.841980 5.055342 5.848972 16 17 18 19 20 16 C 0.000000 17 H 1.109905 0.000000 18 H 1.110963 1.768111 0.000000 19 O 4.345912 4.100407 5.373990 0.000000 20 O 4.741896 4.702639 5.845894 2.333747 0.000000 21 C 4.966384 4.944971 6.039195 1.458407 1.458409 22 H 6.026878 5.927956 7.101626 2.082352 2.082350 23 H 4.841537 5.052702 5.849205 2.083535 2.083539 21 22 23 21 C 0.000000 22 H 1.096786 0.000000 23 H 1.098360 1.869129 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437797 0.7851660 0.7609638 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7095352219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 -0.000001 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560977394901E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168508 0.000000060 0.000084844 2 6 0.000160568 -0.000000135 0.000077721 3 6 0.000157993 0.000000328 0.000076239 4 6 0.000165784 0.000000123 0.000082822 5 1 0.000015427 0.000000054 0.000007704 6 1 0.000014761 0.000000021 0.000007348 7 6 -0.000230765 -0.000000346 -0.000121044 8 1 -0.000024593 0.000001262 -0.000011180 9 6 -0.000230349 0.000000075 -0.000120753 10 1 -0.000024499 -0.000001235 -0.000011163 11 1 0.000013634 -0.000000058 0.000006677 12 1 0.000014179 0.000000143 0.000007040 13 6 0.000138512 0.000000212 0.000062289 14 1 0.000010969 0.000000143 0.000006166 15 1 0.000011309 -0.000000296 0.000003613 16 6 0.000133220 -0.000000520 0.000058372 17 1 0.000009448 0.000000629 0.000006621 18 1 0.000010188 -0.000000154 0.000002045 19 8 -0.000206978 0.000004266 -0.000094444 20 8 -0.000206030 -0.000004475 -0.000093965 21 6 -0.000095851 -0.000000080 -0.000029888 22 1 -0.000001202 0.000000015 0.000005355 23 1 -0.000004232 -0.000000035 -0.000012422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230765 RMS 0.000078824 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009486889 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.08770 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873219 -0.731077 1.555527 2 6 0 1.548889 -1.420953 0.624802 3 6 0 1.548115 1.420975 0.624719 4 6 0 0.872451 0.730786 1.555216 5 1 0 0.300334 -1.225689 2.336742 6 1 0 0.298410 1.225133 2.335749 7 6 0 -1.174673 -0.672814 -1.395553 8 1 0 -0.717050 -1.449769 -1.966581 9 6 0 -1.174524 0.672643 -1.395534 10 1 0 -0.716668 1.449507 -1.966502 11 1 0 1.550993 2.509630 0.607211 12 1 0 1.552876 -2.509612 0.607739 13 6 0 2.352085 0.771726 -0.462114 14 1 0 1.981604 1.138163 -1.442100 15 1 0 3.399594 1.133865 -0.385811 16 6 0 2.350878 -0.771330 -0.463274 17 1 0 1.976827 -1.135769 -1.442677 18 1 0 3.398042 -1.135163 -0.390711 19 8 0 -1.993055 -1.166880 -0.367997 20 8 0 -1.992824 1.166859 -0.367986 21 6 0 -2.501308 0.000035 0.344035 22 1 0 -3.595550 0.000147 0.269465 23 1 0 -2.074752 -0.000016 1.356207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.439922 2.841928 0.000000 4 C 1.461864 2.439921 1.341159 0.000000 5 H 1.087720 2.127853 3.390105 2.183094 0.000000 6 H 2.183097 3.390104 2.127849 1.087720 2.450823 7 C 3.592511 3.472655 3.984850 3.855885 4.051092 8 H 3.930740 3.442466 4.481850 4.436709 4.427626 9 C 3.856482 3.985208 3.471915 3.591715 4.439455 10 H 4.437047 4.481868 3.441582 3.929931 5.168063 11 H 3.443961 3.930623 1.088800 2.126833 4.302097 12 H 2.126833 1.088800 3.930626 3.443961 2.491340 13 C 2.918276 2.575723 1.499699 2.502121 4.004116 14 H 3.702478 3.317891 2.130642 3.221813 4.763834 15 H 3.691799 3.312634 2.128750 3.211933 4.752390 16 C 2.502130 1.499702 2.575724 2.918287 3.500181 17 H 3.220396 2.130476 3.315849 3.700139 4.135544 18 H 3.213387 2.128922 3.314690 3.694185 4.128316 19 O 3.479281 3.687217 4.496929 3.938402 3.546647 20 O 3.939070 4.497346 3.686230 3.478314 4.277665 21 C 3.659190 4.301410 4.300661 3.658307 3.649997 22 H 4.707286 5.348928 5.348107 4.706381 4.577577 23 H 3.043800 3.960402 3.959730 3.042973 2.846886 6 7 8 9 10 6 H 0.000000 7 C 4.437882 0.000000 8 H 5.166847 1.067310 0.000000 9 C 4.049353 1.345457 2.244997 0.000000 10 H 4.426070 2.244994 2.899276 1.067311 0.000000 11 H 2.491334 4.644165 5.238823 3.848890 3.590285 12 H 4.302095 3.850523 3.592068 4.645273 5.239482 13 C 3.500171 3.923777 4.076524 3.649392 3.484224 14 H 4.136768 3.639215 3.775606 3.190614 2.766334 15 H 4.127053 5.020716 5.110847 4.706892 4.420615 16 C 4.004125 3.648063 3.483159 3.922069 4.074512 17 H 4.761033 3.185671 2.762253 3.633674 3.770008 18 H 4.755239 4.704593 4.417728 5.018585 5.108275 19 O 4.275837 1.403468 2.064869 2.260458 3.321124 20 O 3.544479 2.260456 3.321121 1.403467 2.064877 21 C 3.647768 2.288854 3.259518 2.288856 3.259523 22 H 4.575264 3.014267 3.922744 3.014272 3.922773 23 H 2.844713 2.972370 3.871183 2.972366 3.871163 11 12 13 14 15 11 H 0.000000 12 H 5.019242 0.000000 13 C 2.192148 3.542668 0.000000 14 H 2.503202 4.206175 1.109913 0.000000 15 H 2.509212 4.203859 1.110965 1.768181 0.000000 16 C 3.542662 2.192145 1.543056 2.177298 2.176138 17 H 4.203844 2.504273 2.177351 2.273937 2.879665 18 H 4.206180 2.508116 2.176086 2.877452 2.269034 19 O 5.198850 3.915178 4.758917 4.718562 5.862970 20 O 3.913142 5.200045 4.363854 4.117113 5.392549 21 C 4.773728 4.775383 4.980041 4.958035 6.053007 22 H 5.735720 5.737561 6.041928 5.943835 7.116653 23 H 4.472734 4.474144 4.847552 5.057667 5.855663 16 17 18 19 20 16 C 0.000000 17 H 1.109937 0.000000 18 H 1.110942 1.768187 0.000000 19 O 4.362945 4.112890 5.391238 0.000000 20 O 4.757458 4.713298 5.861847 2.333740 0.000000 21 C 4.979002 4.953391 6.052343 1.458425 1.458427 22 H 6.040868 5.939117 7.115833 2.082379 2.082376 23 H 4.846817 5.053610 5.855916 2.083536 2.083543 21 22 23 21 C 0.000000 22 H 1.096779 0.000000 23 H 1.098381 1.869179 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412881 0.7781865 0.7548760 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2161958613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 -0.000001 -0.000027 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561426585918E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139232 0.000000110 0.000069871 2 6 0.000133518 -0.000000114 0.000064350 3 6 0.000129524 0.000000378 0.000062067 4 6 0.000135009 0.000000155 0.000066748 5 1 0.000012794 0.000000058 0.000006320 6 1 0.000011766 0.000000061 0.000005771 7 6 -0.000194400 -0.000000410 -0.000100304 8 1 -0.000021206 0.000001381 -0.000008859 9 6 -0.000193825 0.000000054 -0.000099882 10 1 -0.000021081 -0.000001323 -0.000008847 11 1 0.000011005 -0.000000018 0.000005319 12 1 0.000011849 0.000000162 0.000005882 13 6 0.000118467 0.000000012 0.000054057 14 1 0.000010136 0.000000378 0.000005001 15 1 0.000009855 -0.000000441 0.000003851 16 6 0.000110292 -0.000000558 0.000048016 17 1 0.000007791 0.000000822 0.000005739 18 1 0.000008089 -0.000000245 0.000001431 19 8 -0.000169663 0.000004333 -0.000077851 20 8 -0.000168339 -0.000004635 -0.000077143 21 6 -0.000077341 -0.000000126 -0.000024624 22 1 0.000000397 0.000000017 0.000004502 23 1 -0.000003870 -0.000000052 -0.000011414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194400 RMS 0.000065326 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011431920 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.34558 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883201 -0.731058 1.560483 2 6 0 1.558492 -1.420936 0.629492 3 6 0 1.557336 1.420982 0.629115 4 6 0 0.881993 0.730800 1.559843 5 1 0 0.311252 -1.225612 2.342415 6 1 0 0.308168 1.225098 2.340561 7 6 0 -1.188447 -0.672833 -1.403170 8 1 0 -0.733519 -1.449765 -1.976406 9 6 0 -1.188238 0.672631 -1.403111 10 1 0 -0.732974 1.449464 -1.976220 11 1 0 1.560251 2.509640 0.611603 12 1 0 1.563148 -2.509604 0.612898 13 6 0 2.360834 0.771730 -0.458047 14 1 0 1.990242 1.138685 -1.437818 15 1 0 3.408525 1.133337 -0.381817 16 6 0 2.358766 -0.771321 -0.459836 17 1 0 1.982228 -1.135099 -1.438569 18 1 0 3.405844 -1.135812 -0.389735 19 8 0 -2.002284 -1.166888 -0.372039 20 8 0 -2.001963 1.166845 -0.371970 21 6 0 -2.506977 0.000024 0.342560 22 1 0 -3.601571 0.000182 0.273437 23 1 0 -2.075325 -0.000071 1.352589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439914 2.841918 0.000000 4 C 1.461859 2.439913 1.341154 0.000000 5 H 1.087717 2.127878 3.390071 2.183051 0.000000 6 H 2.183056 3.390069 2.127872 1.087716 2.450713 7 C 3.616401 3.498149 4.006690 3.877674 4.072354 8 H 3.954733 3.470569 4.503104 4.457556 4.449046 9 C 3.878672 4.007372 3.496877 3.615016 4.458785 10 H 4.458135 4.503304 3.469020 3.953269 5.186236 11 H 3.443965 3.930618 1.088803 2.126844 4.302071 12 H 2.126845 1.088804 3.930623 3.443965 2.491407 13 C 2.918259 2.575710 1.499686 2.502105 4.004092 14 H 3.702875 3.318409 2.130565 3.221887 4.764354 15 H 3.691308 3.312051 2.128760 3.211766 4.751756 16 C 2.502119 1.499691 2.575712 2.918274 3.500186 17 H 3.219538 2.130289 3.315026 3.698996 4.134755 18 H 3.214172 2.129044 3.315453 3.695256 4.129069 19 O 3.500088 3.707658 4.513344 3.956317 3.567094 20 O 3.957346 4.514020 3.706126 3.498462 4.294497 21 C 3.675748 4.316190 4.315075 3.674360 3.666608 22 H 4.722752 5.364010 5.362789 4.721334 4.592758 23 H 3.054577 3.968167 3.967245 3.053335 2.859625 6 7 8 9 10 6 H 0.000000 7 C 4.456178 0.000000 8 H 5.184228 1.067325 0.000000 9 C 4.069341 1.345464 2.244995 0.000000 10 H 4.446225 2.244991 2.899230 1.067327 0.000000 11 H 2.491396 4.662916 5.257002 3.871417 3.616584 12 H 4.302069 3.874214 3.619729 4.664873 5.258320 13 C 3.500170 3.946823 4.100668 3.674083 3.512239 14 H 4.136785 3.658805 3.795922 3.212654 2.793271 15 H 4.126981 5.043566 5.135335 4.731334 4.449053 16 C 4.004105 3.671824 3.510342 3.944110 4.097580 17 H 4.759710 3.204391 2.786317 3.649795 3.786999 18 H 4.756470 4.727463 4.444144 5.040138 5.131315 19 O 4.291618 1.403444 2.064892 2.260445 3.321121 20 O 3.563415 2.260442 3.321117 1.403442 2.064903 21 C 3.663039 2.288850 3.259547 2.288851 3.259555 22 H 4.589062 3.014487 3.922992 3.014495 3.923037 23 H 2.856251 2.972099 3.870952 2.972093 3.870920 11 12 13 14 15 11 H 0.000000 12 H 5.019245 0.000000 13 C 2.192126 3.542651 0.000000 14 H 2.502906 4.206882 1.109931 0.000000 15 H 2.509424 4.203081 1.110957 1.768246 0.000000 16 C 3.542641 2.192121 1.543053 2.177242 2.176190 17 H 4.203022 2.504677 2.177330 2.273799 2.880426 18 H 4.206924 2.507610 2.176104 2.876759 2.269165 19 O 5.213067 3.935135 4.775190 4.731999 5.879454 20 O 3.931906 5.215003 4.381498 4.132133 5.410600 21 C 4.786742 4.789283 4.993204 4.969031 6.066488 22 H 5.749448 5.752268 6.056454 5.957597 7.131258 23 H 4.479411 4.481449 4.853204 5.060827 5.862200 16 17 18 19 20 16 C 0.000000 17 H 1.109971 0.000000 18 H 1.110919 1.768258 0.000000 19 O 4.379833 4.124904 5.408246 0.000000 20 O 4.772857 4.723384 5.877663 2.333734 0.000000 21 C 4.991419 4.961238 6.065297 1.458442 1.458445 22 H 6.054628 5.949676 7.129807 2.082406 2.082402 23 H 4.851893 5.053968 5.862492 2.083540 2.083550 21 22 23 21 C 0.000000 22 H 1.096775 0.000000 23 H 1.098399 1.869224 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388656 0.7713048 0.7488495 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7276957640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000360 0.000000 0.000166 Rot= 1.000000 -0.000002 -0.000025 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561797064378E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113868 0.000000243 0.000057203 2 6 0.000110412 -0.000000057 0.000053020 3 6 0.000103616 0.000000472 0.000049117 4 6 0.000106681 0.000000181 0.000051862 5 1 0.000010640 0.000000102 0.000005186 6 1 0.000008892 0.000000097 0.000004248 7 6 -0.000162648 -0.000000515 -0.000082103 8 1 -0.000018329 0.000001573 -0.000006729 9 6 -0.000161767 0.000000012 -0.000081394 10 1 -0.000018144 -0.000001440 -0.000006740 11 1 0.000008535 0.000000013 0.000004024 12 1 0.000009969 0.000000230 0.000004985 13 6 0.000102368 -0.000000314 0.000047917 14 1 0.000009918 0.000000718 0.000004049 15 1 0.000008681 -0.000000799 0.000004513 16 6 0.000088429 -0.000000673 0.000037634 17 1 0.000005917 0.000001319 0.000005314 18 1 0.000005668 -0.000000370 0.000000392 19 8 -0.000136665 0.000004523 -0.000063565 20 8 -0.000134638 -0.000005019 -0.000062465 21 6 -0.000060067 -0.000000233 -0.000019592 22 1 0.000002122 0.000000023 0.000003879 23 1 -0.000003458 -0.000000088 -0.000010753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162648 RMS 0.000053421 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014496844 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 11.60345 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001297 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 0.636880 -0.698508 1.451456 2 6 0 1.016188 -1.352796 0.274055 3 6 0 1.015951 1.352756 0.274317 4 6 0 0.636722 0.698187 1.451587 5 1 0 0.187222 -1.252232 2.270410 6 1 0 0.186906 1.251659 2.270621 7 6 0 -0.571942 -0.706732 -0.948434 8 1 0 -0.271950 -1.407673 -1.706274 9 6 0 -0.571926 0.706689 -0.948462 10 1 0 -0.271905 1.407574 -1.706347 11 1 0 0.872361 2.428992 0.185012 12 1 0 0.872884 -2.429066 0.184630 13 6 0 2.119639 0.771551 -0.578158 14 1 0 2.060388 1.157006 -1.613106 15 1 0 3.090852 1.137780 -0.182974 16 6 0 2.119584 -0.771226 -0.578560 17 1 0 2.059816 -1.156130 -1.613697 18 1 0 3.090950 -1.137746 -0.184041 19 8 0 -1.711319 -1.163837 -0.248593 20 8 0 -1.711345 1.163852 -0.248730 21 6 0 -2.365324 0.000035 0.323543 22 1 0 -3.410887 0.000008 -0.009134 23 1 0 -2.199704 0.000096 1.408860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399371 0.000000 3 C 2.395211 2.705551 0.000000 4 C 1.396695 2.395226 1.399371 0.000000 5 H 1.086042 2.163962 3.384839 2.162558 0.000000 6 H 2.162559 3.384844 2.163970 1.086040 2.503891 7 C 2.687154 2.105715 2.873676 3.032287 3.351844 8 H 3.361570 2.363052 3.633373 3.902873 4.006122 9 C 3.032392 2.873697 2.105694 2.687218 3.843802 10 H 3.902972 3.633292 2.363177 3.361752 4.806241 11 H 3.382395 3.785569 1.089440 2.157643 4.285990 12 H 2.157632 1.089445 3.785589 3.382405 2.491094 13 C 2.911870 2.541008 1.510841 2.514814 3.993028 14 H 3.854977 3.309204 2.165995 3.410232 4.939117 15 H 3.473513 3.273541 2.135543 2.981239 4.490246 16 C 2.514888 1.510846 2.541004 2.911967 3.475920 17 H 3.410181 2.165975 3.308891 3.854822 4.313019 18 H 2.981651 2.135588 3.273884 3.474071 3.803824 19 O 2.936110 2.783552 3.747623 3.445438 3.155574 20 O 3.445749 3.747834 2.783416 2.936212 3.973423 21 C 3.282283 3.642420 3.642155 3.282099 3.445860 22 H 4.359549 4.637809 4.637582 4.359392 4.439686 23 H 2.921656 3.668796 3.668421 2.921381 2.829842 6 7 8 9 10 6 H 0.000000 7 C 3.843626 0.000000 8 H 4.806068 1.075005 0.000000 9 C 3.351913 1.413421 2.266008 0.000000 10 H 4.006381 2.265997 2.815247 1.075007 0.000000 11 H 2.491130 3.633659 4.427913 2.517352 2.435134 12 H 4.285984 2.517497 2.435037 3.633777 4.427882 13 C 3.475846 3.093062 3.426568 2.717693 2.719708 14 H 4.313030 3.293094 3.467861 2.752020 2.347566 15 H 3.803419 4.171835 4.484218 3.766663 3.701565 16 C 3.993137 2.717587 2.719603 3.092780 3.426118 17 H 4.938944 2.751488 2.347121 3.292218 3.466710 18 H 4.490891 3.766544 3.701237 4.171684 4.483844 19 O 3.972948 1.413118 2.063025 2.299326 3.287721 20 O 3.155662 2.299328 3.287710 1.413117 2.063016 21 C 3.445512 2.309473 3.237903 2.309466 3.237904 22 H 4.439373 3.072682 3.835984 3.072692 3.836012 23 H 2.829302 2.950602 3.924552 2.950577 3.924528 11 12 13 14 15 11 H 0.000000 12 H 4.858059 0.000000 13 C 2.210259 3.518550 0.000000 14 H 2.502516 4.183531 1.105985 0.000000 15 H 2.593134 4.216266 1.110652 1.762811 0.000000 16 C 3.518523 2.210238 1.542778 2.189034 2.178108 17 H 4.183121 2.502630 2.189035 2.313135 2.893445 18 H 4.216630 2.592922 2.178117 2.893125 2.275526 19 O 4.446554 2.909741 4.304717 4.634003 5.325654 20 O 2.909338 4.446921 3.865083 4.010928 4.802718 21 C 4.049892 4.050410 4.639310 4.967506 5.596506 22 H 4.927867 4.928350 5.613002 5.817751 6.602829 23 H 4.103039 4.103701 4.816650 5.349683 5.640766 16 17 18 19 20 16 C 0.000000 17 H 1.105998 0.000000 18 H 1.110646 1.762808 0.000000 19 O 3.865080 4.010615 4.802774 0.000000 20 O 4.304571 4.633261 5.325747 2.327689 0.000000 21 C 4.639292 4.967040 5.596706 1.452467 1.452465 22 H 5.612946 5.817205 6.602952 2.073742 2.073737 23 H 4.816744 5.349413 5.641192 2.083365 2.083370 21 22 23 21 C 0.000000 22 H 1.097213 0.000000 23 H 1.097881 1.864852 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574853 1.0844020 0.9967719 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2992406833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= -0.012765 -0.000003 -0.007454 Rot= 0.999999 0.000013 0.001650 -0.000005 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736418709448E-02 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362715 0.005079443 0.003332268 2 6 -0.010127649 0.002754996 -0.011283822 3 6 -0.010130403 -0.002752722 -0.011292502 4 6 -0.001366333 -0.005082218 0.003333946 5 1 0.000798159 -0.000160474 0.000279975 6 1 0.000798073 0.000160856 0.000279981 7 6 0.010689572 -0.007279986 0.009107571 8 1 -0.001156736 0.000729927 -0.000910673 9 6 0.010694322 0.007277358 0.009111965 10 1 -0.001152746 -0.000730464 -0.000907557 11 1 -0.000011716 -0.000075000 0.000065117 12 1 -0.000015325 0.000078081 0.000062986 13 6 0.000689315 0.000111191 0.000138794 14 1 0.000224512 -0.000028361 -0.000024543 15 1 -0.000087989 0.000050741 0.000176636 16 6 0.000686930 -0.000112826 0.000137600 17 1 0.000227783 0.000029174 -0.000021167 18 1 -0.000089235 -0.000050048 0.000178968 19 8 -0.000017141 0.000484607 -0.000693363 20 8 -0.000021733 -0.000484763 -0.000689644 21 6 0.000659973 0.000000605 -0.000319888 22 1 0.000063110 -0.000000066 -0.000045248 23 1 0.000007972 -0.000000053 -0.000017401 ------------------------------------------------------------------- Cartesian Forces: Max 0.011292502 RMS 0.003925776 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 = 0.000014176 at pt 47 Maximum DWI gradient std dev = 0.024925684 at pt 34 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.25788 # 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 0.635341 -0.692647 1.455228 2 6 0 1.004237 -1.349485 0.260974 3 6 0 1.003998 1.349448 0.261230 4 6 0 0.635180 0.692324 1.455357 5 1 0 0.198305 -1.254943 2.274952 6 1 0 0.197987 1.254373 2.275164 7 6 0 -0.559494 -0.714890 -0.937597 8 1 0 -0.287441 -1.399905 -1.721883 9 6 0 -0.559473 0.714844 -0.937618 10 1 0 -0.287354 1.399807 -1.721926 11 1 0 0.872525 2.428508 0.186105 12 1 0 0.873009 -2.428566 0.185699 13 6 0 2.120504 0.771682 -0.577975 14 1 0 2.063521 1.156501 -1.613632 15 1 0 3.089824 1.138517 -0.180641 16 6 0 2.120448 -0.771357 -0.578374 17 1 0 2.062983 -1.155630 -1.614213 18 1 0 3.089916 -1.138476 -0.181677 19 8 0 -1.711382 -1.163423 -0.249195 20 8 0 -1.711410 1.163438 -0.249330 21 6 0 -2.364521 0.000036 0.323162 22 1 0 -3.410066 0.000007 -0.009764 23 1 0 -2.199598 0.000094 1.408619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412007 0.000000 3 C 2.394095 2.698933 0.000000 4 C 1.384971 2.394105 1.412012 0.000000 5 H 1.085875 2.171307 3.389258 2.157416 0.000000 6 H 2.157419 3.389259 2.171319 1.085873 2.509316 7 C 2.674647 2.069912 2.853626 3.022205 3.344605 8 H 3.383161 2.367002 3.627602 3.914525 4.028853 9 C 3.022304 2.853641 2.069879 2.674702 3.843812 10 H 3.914593 3.627493 2.367073 3.383301 4.822717 11 H 3.377653 3.781030 1.089633 2.163717 4.287851 12 H 2.163702 1.089634 3.781039 3.377654 2.489497 13 C 2.912710 2.539535 1.511510 2.519310 3.992650 14 H 3.857065 3.303967 2.162157 3.416769 4.941172 15 H 3.471846 3.276408 2.142524 2.983430 4.485473 16 C 2.519380 1.511511 2.539529 2.912807 3.474184 17 H 3.416721 2.162140 3.303657 3.856918 4.314219 18 H 2.983816 2.142551 3.276734 3.472382 3.796051 19 O 2.938333 2.769382 3.734748 3.443203 3.166481 20 O 3.443517 3.734961 2.769245 2.938434 3.983413 21 C 3.280328 3.629546 3.629279 3.280142 3.457243 22 H 4.357899 4.623905 4.623677 4.357740 4.451423 23 H 2.918722 3.661012 3.660640 2.918447 2.841758 6 7 8 9 10 6 H 0.000000 7 C 3.843644 0.000000 8 H 4.822574 1.076273 0.000000 9 C 3.344668 1.429734 2.271836 0.000000 10 H 4.029074 2.271822 2.799712 1.076273 0.000000 11 H 2.489531 3.632400 4.432007 2.500002 2.458480 12 H 4.287838 2.500109 2.458385 3.632475 4.431920 13 C 3.474113 3.085711 3.438389 2.704598 2.738785 14 H 4.314224 3.292314 3.474760 2.744476 2.365911 15 H 3.795671 4.162405 4.497214 3.750983 3.721446 16 C 3.992758 2.704500 2.738726 3.085422 3.437903 17 H 4.941010 2.743984 2.365535 3.291463 3.473607 18 H 4.486094 3.750871 3.721173 4.162245 4.496799 19 O 3.982940 1.414894 2.062121 2.308399 3.281302 20 O 3.166566 2.308406 3.281284 1.414898 2.062122 21 C 3.456894 2.314898 3.233621 2.314890 3.233631 22 H 4.451109 3.081835 3.826472 3.081848 3.826522 23 H 2.841220 2.950571 3.926370 2.950543 3.926345 11 12 13 14 15 11 H 0.000000 12 H 4.857075 0.000000 13 C 2.210507 3.518669 0.000000 14 H 2.505100 4.184211 1.106309 0.000000 15 H 2.591330 4.215751 1.109965 1.762692 0.000000 16 C 3.518647 2.210487 1.543040 2.188981 2.178417 17 H 4.183824 2.505212 2.188980 2.312132 2.893552 18 H 4.216096 2.591134 2.178421 2.893252 2.276993 19 O 4.446125 2.910120 4.305355 4.636122 5.324960 20 O 2.909764 4.446456 3.865882 4.013910 4.801790 21 C 4.049040 4.049519 4.639281 4.969520 5.594625 22 H 4.927125 4.927566 5.612980 5.819795 6.601058 23 H 4.102398 4.103028 4.817176 5.352145 5.639125 16 17 18 19 20 16 C 0.000000 17 H 1.106314 0.000000 18 H 1.109961 1.762682 0.000000 19 O 3.865877 4.013623 4.801838 0.000000 20 O 4.305211 4.635410 5.325047 2.326860 0.000000 21 C 4.639263 4.969082 5.594815 1.451832 1.451828 22 H 5.612923 5.819279 6.601171 2.072781 2.072774 23 H 4.817268 5.351897 5.639534 2.083380 2.083384 21 22 23 21 C 0.000000 22 H 1.097271 0.000000 23 H 1.097914 1.864683 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604853 1.0870249 0.9989659 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4145824654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= -0.000037 0.000000 -0.000188 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111949567988E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.67D-08 Max=9.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002604246 0.008971024 0.006240754 2 6 -0.021191249 0.005907005 -0.022575972 3 6 -0.021189033 -0.005905551 -0.022581458 4 6 -0.002604561 -0.008972303 0.006237567 5 1 0.001689135 -0.000391931 0.000633660 6 1 0.001689310 0.000392297 0.000633846 7 6 0.021886660 -0.014001387 0.018800331 8 1 -0.002285166 0.001353353 -0.001989366 9 6 0.021889596 0.014000367 0.018809393 10 1 -0.002282862 -0.001352542 -0.001988024 11 1 0.000001751 -0.000134920 0.000148858 12 1 -0.000000297 0.000135308 0.000147593 13 6 0.001427528 0.000199153 0.000263832 14 1 0.000490106 -0.000086531 -0.000078812 15 1 -0.000189294 0.000129959 0.000379474 16 6 0.001429694 -0.000198753 0.000266455 17 1 0.000491987 0.000086160 -0.000078525 18 1 -0.000189233 -0.000129484 0.000381220 19 8 -0.000048103 0.000991679 -0.001417043 20 8 -0.000049803 -0.000992637 -0.001415952 21 6 0.001488914 -0.000000095 -0.000688317 22 1 0.000130666 -0.000000087 -0.000097127 23 1 0.000018499 -0.000000084 -0.000032387 ------------------------------------------------------------------- Cartesian Forces: Max 0.022581458 RMS 0.007930951 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 = 0.000013075 at pt 13 Maximum DWI gradient std dev = 0.010873911 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.51571 # 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 0.633861 -0.687621 1.458774 2 6 0 0.991923 -1.346075 0.247955 3 6 0 0.991686 1.346038 0.248208 4 6 0 0.633700 0.687297 1.458901 5 1 0 0.210042 -1.257878 2.279575 6 1 0 0.209725 1.257310 2.279789 7 6 0 -0.546867 -0.722851 -0.926674 8 1 0 -0.302637 -1.391290 -1.736241 9 6 0 -0.546845 0.722806 -0.926690 10 1 0 -0.302537 1.391196 -1.736275 11 1 0 0.872565 2.427810 0.187068 12 1 0 0.873039 -2.427865 0.186655 13 6 0 2.121301 0.771786 -0.577819 14 1 0 2.066948 1.155872 -1.614206 15 1 0 3.088442 1.139488 -0.177930 16 6 0 2.121247 -0.771461 -0.578216 17 1 0 2.066421 -1.155003 -1.614785 18 1 0 3.088536 -1.139444 -0.178956 19 8 0 -1.711389 -1.162983 -0.249805 20 8 0 -1.711418 1.162998 -0.249939 21 6 0 -2.363625 0.000036 0.322763 22 1 0 -3.409145 0.000007 -0.010456 23 1 0 -2.199462 0.000094 1.408392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424027 0.000000 3 C 2.393591 2.692114 0.000000 4 C 1.374918 2.393600 1.424033 0.000000 5 H 1.085602 2.178669 3.393788 2.153300 0.000000 6 H 2.153303 3.393788 2.178682 1.085599 2.515188 7 C 2.661902 2.033724 2.833336 3.012179 3.337543 8 H 3.402984 2.369591 3.620259 3.925072 4.050607 9 C 3.012276 2.833348 2.033686 2.661953 3.843972 10 H 3.925132 3.620145 2.369646 3.403111 4.838117 11 H 3.373444 3.776263 1.090027 2.168871 4.289734 12 H 2.168857 1.090028 3.776270 3.373445 2.487720 13 C 2.913770 2.538254 1.512652 2.523554 3.992136 14 H 3.859457 3.298949 2.158920 3.423120 4.943260 15 H 3.470172 3.279451 2.149568 2.984871 4.480166 16 C 2.523623 1.512651 2.538245 2.913867 3.472215 17 H 3.423075 2.158901 3.298637 3.859315 4.315411 18 H 2.985253 2.149590 3.279767 3.470703 3.787365 19 O 2.940308 2.754847 3.721535 3.441316 3.177839 20 O 3.441631 3.721747 2.754709 2.940409 3.993882 21 C 3.278462 3.616256 3.615991 3.278276 3.469181 22 H 4.356302 4.609567 4.609340 4.356142 4.463746 23 H 2.916027 3.652906 3.652536 2.915752 2.854323 6 7 8 9 10 6 H 0.000000 7 C 3.843809 0.000000 8 H 4.837984 1.077896 0.000000 9 C 3.337603 1.445656 2.276930 0.000000 10 H 4.050815 2.276916 2.782486 1.077896 0.000000 11 H 2.487752 3.630685 4.434607 2.482382 2.480863 12 H 4.289721 2.482480 2.480772 3.630748 4.434509 13 C 3.472143 3.078110 3.449104 2.691303 2.756933 14 H 4.315409 3.291555 3.481072 2.737177 2.384269 15 H 3.786988 4.152638 4.509167 3.734913 3.740393 16 C 3.992245 2.691211 2.756886 3.077821 3.448611 17 H 4.943104 2.736701 2.383908 3.290714 3.479922 18 H 4.480782 3.734808 3.740136 4.152478 4.508743 19 O 3.993412 1.417032 2.060631 2.317442 3.273880 20 O 3.177925 2.317450 3.273858 1.417036 2.060634 21 C 3.468835 2.320402 3.228461 2.320392 3.228474 22 H 4.463435 3.091053 3.816337 3.091065 3.816395 23 H 2.853788 2.950636 3.927164 2.950604 3.927139 11 12 13 14 15 11 H 0.000000 12 H 4.855675 0.000000 13 C 2.210612 3.518572 0.000000 14 H 2.507780 4.184698 1.106605 0.000000 15 H 2.589036 4.215085 1.109269 1.762556 0.000000 16 C 3.518551 2.210594 1.543247 2.188798 2.178858 17 H 4.184318 2.507893 2.188796 2.310876 2.893747 18 H 4.215425 2.588847 2.178862 2.893452 2.278933 19 O 4.445388 2.910273 4.305861 4.638374 5.323995 20 O 2.909930 4.445709 3.866560 4.017129 4.800458 21 C 4.047892 4.048360 4.639095 4.971698 5.592323 22 H 4.926082 4.926511 5.612787 5.821996 6.598871 23 H 4.101560 4.102181 4.817628 5.354828 5.637071 16 17 18 19 20 16 C 0.000000 17 H 1.106610 0.000000 18 H 1.109265 1.762546 0.000000 19 O 3.866554 4.016850 4.800506 0.000000 20 O 4.305719 4.637672 5.324081 2.325982 0.000000 21 C 4.639078 4.971269 5.592513 1.451158 1.451153 22 H 5.612731 5.821490 6.598985 2.071764 2.071757 23 H 4.817721 5.354588 5.637477 2.083406 2.083410 21 22 23 21 C 0.000000 22 H 1.097336 0.000000 23 H 1.097971 1.864527 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635109 1.0897442 1.0011885 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5409425959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= -0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173170658386E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.70D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.68D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003403632 0.010449508 0.007911751 2 6 -0.030319550 0.008574136 -0.030980283 3 6 -0.030315101 -0.008573280 -0.030986806 4 6 -0.003403010 -0.010450935 0.007907713 5 1 0.002460096 -0.000604193 0.000906382 6 1 0.002460425 0.000604730 0.000906657 7 6 0.030716125 -0.018558267 0.026377496 8 1 -0.003037431 0.001939587 -0.002581611 9 6 0.030718161 0.018558349 0.026387943 10 1 -0.003035447 -0.001938808 -0.002580010 11 1 -0.000031575 -0.000206568 0.000163692 12 1 -0.000033365 0.000207058 0.000162578 13 6 0.001774086 0.000215242 0.000292465 14 1 0.000747121 -0.000140654 -0.000124827 15 1 -0.000340096 0.000227314 0.000612338 16 6 0.001777441 -0.000214718 0.000295071 17 1 0.000748886 0.000140384 -0.000124722 18 1 -0.000339725 -0.000226909 0.000613884 19 8 0.000152588 0.001448488 -0.001980634 20 8 0.000151072 -0.001449958 -0.001980169 21 6 0.002323417 -0.000000329 -0.001006582 22 1 0.000198669 -0.000000109 -0.000147332 23 1 0.000030845 -0.000000069 -0.000044993 ------------------------------------------------------------------- Cartesian Forces: Max 0.030986806 RMS 0.010981727 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 = 0.000017666 at pt 28 Maximum DWI gradient std dev = 0.006649045 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77355 # 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 0.632488 -0.683568 1.461916 2 6 0 0.979095 -1.342424 0.235089 3 6 0 0.978860 1.342387 0.235339 4 6 0 0.632327 0.683244 1.462041 5 1 0 0.222491 -1.261063 2.284201 6 1 0 0.222176 1.260498 2.284416 7 6 0 -0.534000 -0.730368 -0.915566 8 1 0 -0.317118 -1.381871 -1.748965 9 6 0 -0.533977 0.730323 -0.915578 10 1 0 -0.317010 1.381781 -1.748991 11 1 0 0.872217 2.426795 0.187666 12 1 0 0.872683 -2.426848 0.187248 13 6 0 2.121971 0.771860 -0.577715 14 1 0 2.070840 1.155153 -1.614837 15 1 0 3.086513 1.140742 -0.174603 16 6 0 2.121918 -0.771534 -0.578111 17 1 0 2.070321 -1.154285 -1.615417 18 1 0 3.086610 -1.140696 -0.175622 19 8 0 -1.711290 -1.162515 -0.250426 20 8 0 -1.711319 1.162529 -0.250560 21 6 0 -2.362598 0.000036 0.322333 22 1 0 -3.408098 0.000006 -0.011220 23 1 0 -2.199291 0.000093 1.408163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435037 0.000000 3 C 2.393524 2.684811 0.000000 4 C 1.366812 2.393531 1.435045 0.000000 5 H 1.085243 2.185848 3.398217 2.150405 0.000000 6 H 2.150408 3.398216 2.185862 1.085240 2.521560 7 C 2.648642 1.997017 2.812409 3.001939 3.330529 8 H 3.420400 2.370273 3.610901 3.934045 4.070897 9 C 3.002034 2.812419 1.996976 2.648690 3.844015 10 H 3.934099 3.610783 2.370316 3.420515 4.852043 11 H 3.369798 3.771032 1.090681 2.172913 4.291608 12 H 2.172900 1.090682 3.771037 3.369798 2.485763 13 C 2.914948 2.537126 1.514351 2.527349 3.991411 14 H 3.862145 3.294241 2.156532 3.429169 4.945402 15 H 3.468218 3.282556 2.156598 2.985119 4.474037 16 C 2.527419 1.514349 2.537113 2.915044 3.469913 17 H 3.429127 2.156511 3.293927 3.862006 4.316584 18 H 2.985499 2.156616 3.282864 3.468746 3.777353 19 O 2.941904 2.739756 3.707750 3.439755 3.189601 20 O 3.440070 3.707961 2.739619 2.942006 4.004801 21 C 3.276661 3.602322 3.602058 3.276475 3.481663 22 H 4.354738 4.594589 4.594364 4.354578 4.476654 23 H 2.913632 3.644255 3.643887 2.913359 2.867574 6 7 8 9 10 6 H 0.000000 7 C 3.843857 0.000000 8 H 4.851919 1.079837 0.000000 9 C 3.330588 1.460691 2.280992 0.000000 10 H 4.071094 2.280977 2.763652 1.079838 0.000000 11 H 2.485793 3.627981 4.435200 2.464254 2.501391 12 H 4.291595 2.464346 2.501305 3.628036 4.435092 13 C 3.469839 3.070018 3.458256 2.677674 2.773539 14 H 4.316577 3.290800 3.486664 2.730297 2.402329 15 H 3.776976 4.142245 4.519613 3.718258 3.757761 16 C 3.991520 2.677587 2.773501 3.069729 3.457758 17 H 4.945252 2.729833 2.401978 3.289968 3.485516 18 H 4.474651 3.718159 3.757517 4.142089 4.519182 19 O 4.004335 1.419568 2.058508 2.326226 3.265449 20 O 3.189687 2.326235 3.265423 1.419572 2.058511 21 C 3.481320 2.325866 3.222411 2.325854 3.222427 22 H 4.476346 3.100278 3.805720 3.100290 3.805782 23 H 2.867043 2.950675 3.926813 2.950640 3.926788 11 12 13 14 15 11 H 0.000000 12 H 4.853643 0.000000 13 C 2.210543 3.518184 0.000000 14 H 2.510536 4.184952 1.106866 0.000000 15 H 2.586171 4.214223 1.108565 1.762406 0.000000 16 C 3.518163 2.210527 1.543393 2.188500 2.179464 17 H 4.184578 2.510648 2.188499 2.309438 2.894087 18 H 4.214559 2.585988 2.179467 2.893795 2.281438 19 O 4.444050 2.909813 4.306136 4.640875 5.322561 20 O 2.909479 4.444364 3.867009 4.020701 4.798483 21 C 4.046149 4.046610 4.638658 4.974163 5.589362 22 H 4.924425 4.924844 5.612338 5.824493 6.596056 23 H 4.100323 4.100938 4.817949 5.357864 5.634354 16 17 18 19 20 16 C 0.000000 17 H 1.106871 0.000000 18 H 1.108561 1.762395 0.000000 19 O 3.867005 4.020430 4.798532 0.000000 20 O 4.305995 4.640179 5.322648 2.325044 0.000000 21 C 4.638642 4.973741 5.589552 1.450440 1.450435 22 H 5.612283 5.823995 6.596170 2.070708 2.070701 23 H 4.818043 5.357631 5.634760 2.083439 2.083443 21 22 23 21 C 0.000000 22 H 1.097419 0.000000 23 H 1.098042 1.864367 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668218 1.0926605 1.0035152 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6905663701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250327700854E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.29D-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 -0.003722729 0.009909867 0.008216051 2 6 -0.037034714 0.010709182 -0.036068890 3 6 -0.037028465 -0.010708662 -0.036076148 4 6 -0.003721786 -0.009911230 0.008211824 5 1 0.003052990 -0.000770088 0.001065035 6 1 0.003053389 0.000770776 0.001065342 7 6 0.036724674 -0.020582066 0.031561544 8 1 -0.003347167 0.002415707 -0.002670826 9 6 0.036725806 0.020582780 0.031572837 10 1 -0.003345289 -0.002414736 -0.002669224 11 1 -0.000139829 -0.000308625 0.000091233 12 1 -0.000141522 0.000309072 0.000090214 13 6 0.001668522 0.000167707 0.000204301 14 1 0.000989306 -0.000179335 -0.000155941 15 1 -0.000537020 0.000331325 0.000874647 16 6 0.001672667 -0.000167223 0.000206812 17 1 0.000991074 0.000179174 -0.000155979 18 1 -0.000536432 -0.000331009 0.000876101 19 8 0.000627972 0.001817789 -0.002362543 20 8 0.000626441 -0.001819694 -0.002362418 21 6 0.003112771 -0.000000529 -0.001268382 22 1 0.000264045 -0.000000123 -0.000190424 23 1 0.000045297 -0.000000058 -0.000055165 ------------------------------------------------------------------- Cartesian Forces: Max 0.037034714 RMS 0.012955933 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 = 0.000015461 at pt 45 Maximum DWI gradient std dev = 0.004613527 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.03138 # 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 0.631226 -0.680389 1.464620 2 6 0 0.965780 -1.338531 0.222406 3 6 0 0.965548 1.338494 0.222654 4 6 0 0.631066 0.680065 1.464745 5 1 0 0.235616 -1.264463 2.288737 6 1 0 0.235302 1.263901 2.288953 7 6 0 -0.520941 -0.737381 -0.904285 8 1 0 -0.330510 -1.371788 -1.759810 9 6 0 -0.520918 0.737336 -0.904293 10 1 0 -0.330394 1.371702 -1.759829 11 1 0 0.871342 2.425427 0.187771 12 1 0 0.871801 -2.425478 0.187349 13 6 0 2.122467 0.771902 -0.577667 14 1 0 2.075242 1.154396 -1.615499 15 1 0 3.083946 1.142267 -0.170552 16 6 0 2.122415 -0.771576 -0.578063 17 1 0 2.074730 -1.153528 -1.616079 18 1 0 3.084045 -1.142221 -0.171565 19 8 0 -1.711052 -1.162016 -0.251054 20 8 0 -1.711081 1.162030 -0.251189 21 6 0 -2.361428 0.000035 0.321870 22 1 0 -3.406913 0.000005 -0.012058 23 1 0 -2.199076 0.000093 1.407924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445051 0.000000 3 C 2.393771 2.677024 0.000000 4 C 1.360454 2.393777 1.445059 0.000000 5 H 1.084813 2.192795 3.402482 2.148612 0.000000 6 H 2.148615 3.402480 2.192810 1.084810 2.528364 7 C 2.634853 1.959886 2.790859 2.991417 3.323490 8 H 3.435101 2.368681 3.599382 3.941126 4.089346 9 C 2.991510 2.790868 1.959842 2.634898 3.843825 10 H 3.941176 3.599261 2.368714 3.435206 4.864219 11 H 3.366615 3.765302 1.091566 2.175933 4.293425 12 H 2.175921 1.091566 3.765305 3.366614 2.483650 13 C 2.916142 2.536132 1.516575 2.530644 3.990396 14 H 3.865069 3.289906 2.155022 3.434900 4.947542 15 H 3.465790 3.285636 2.163499 2.984032 4.466928 16 C 2.530714 1.516573 2.536116 2.916239 3.467202 17 H 3.434862 2.154999 3.289589 3.864933 4.317666 18 H 2.984412 2.163515 3.285937 3.466315 3.765844 19 O 2.943089 2.724106 3.693391 3.438422 3.201648 20 O 3.438737 3.693600 2.723970 2.943191 4.016058 21 C 3.274879 3.587752 3.587490 3.274694 3.494590 22 H 4.353169 4.578984 4.578761 4.353010 4.490051 23 H 2.911508 3.635063 3.634697 2.911235 2.881433 6 7 8 9 10 6 H 0.000000 7 C 3.843671 0.000000 8 H 4.864101 1.081970 0.000000 9 C 3.323547 1.474717 2.283981 0.000000 10 H 4.089532 2.283964 2.743490 1.081971 0.000000 11 H 2.483678 3.624140 4.433550 2.445536 2.519455 12 H 4.293412 2.445622 2.519373 3.624189 4.433436 13 C 3.467126 3.061408 3.465539 2.663712 2.788152 14 H 4.317652 3.290108 3.491428 2.723930 2.419739 15 H 3.765466 4.131180 4.528214 3.700998 3.773084 16 C 3.990507 2.663630 2.788122 3.061120 3.465038 17 H 4.947397 2.723479 2.419395 3.289284 3.490282 18 H 4.467539 3.700905 3.772851 4.131027 4.527779 19 O 4.015596 1.422459 2.055783 2.334669 3.256124 20 O 3.201736 2.334680 3.256094 1.422463 2.055786 21 C 3.494250 2.331229 3.215574 2.331215 3.215593 22 H 4.489746 3.109444 3.794827 3.109455 3.794894 23 H 2.880906 2.950647 3.925319 2.950609 3.925295 11 12 13 14 15 11 H 0.000000 12 H 4.850906 0.000000 13 C 2.210284 3.517479 0.000000 14 H 2.513301 4.184977 1.107081 0.000000 15 H 2.582733 4.213133 1.107861 1.762244 0.000000 16 C 3.517459 2.210268 1.543478 2.188120 2.180230 17 H 4.184608 2.513414 2.188118 2.307924 2.894606 18 H 4.213465 2.582556 2.180234 2.894318 2.284488 19 O 4.441968 2.908550 4.306110 4.643651 5.320546 20 O 2.908224 4.442276 3.867154 4.024630 4.795746 21 C 4.043675 4.044129 4.637915 4.976945 5.585631 22 H 4.921998 4.922411 5.611575 5.827320 6.592506 23 H 4.098595 4.099205 4.818090 5.361277 5.630850 16 17 18 19 20 16 C 0.000000 17 H 1.107086 0.000000 18 H 1.107858 1.762233 0.000000 19 O 3.867150 4.024364 4.795797 0.000000 20 O 4.305970 4.642963 5.320634 2.324047 0.000000 21 C 4.637900 4.976530 5.585822 1.449688 1.449682 22 H 5.611521 5.826828 6.592622 2.069628 2.069621 23 H 4.818185 5.361050 5.631255 2.083477 2.083481 21 22 23 21 C 0.000000 22 H 1.097518 0.000000 23 H 1.098122 1.864194 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705025 1.0958054 1.0059734 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8682197101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337249565991E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.41D-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 -0.003717733 0.008410299 0.007615334 2 6 -0.041697127 0.012341546 -0.038680986 3 6 -0.041689308 -0.012341303 -0.038688485 4 6 -0.003716741 -0.008411399 0.007611253 5 1 0.003490608 -0.000889779 0.001127517 6 1 0.003491022 0.000890586 0.001127807 7 6 0.040432108 -0.020811748 0.034855948 8 1 -0.003309379 0.002755092 -0.002431346 9 6 0.040432423 0.020812991 0.034867577 10 1 -0.003307629 -0.002753959 -0.002429790 11 1 -0.000302747 -0.000422478 -0.000042177 12 1 -0.000304374 0.000422885 -0.000043097 13 6 0.001217070 0.000088416 0.000055591 14 1 0.001208550 -0.000197535 -0.000170862 15 1 -0.000758138 0.000427647 0.001148057 16 6 0.001221810 -0.000088084 0.000058061 17 1 0.001210360 0.000197455 -0.000171043 18 1 -0.000757371 -0.000427435 0.001149488 19 8 0.001317231 0.002104088 -0.002595984 20 8 0.001315690 -0.002106385 -0.002596085 21 6 0.003837198 -0.000000695 -0.001477017 22 1 0.000324697 -0.000000145 -0.000226289 23 1 0.000061780 -0.000000060 -0.000063472 ------------------------------------------------------------------- Cartesian Forces: Max 0.041697127 RMS 0.014120025 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 = 0.000011435 at pt 45 Maximum DWI gradient std dev = 0.003376368 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28921 # 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 0.630073 -0.677941 1.466885 2 6 0 0.952026 -1.334417 0.209921 3 6 0 0.951796 1.334380 0.210167 4 6 0 0.629913 0.677617 1.467008 5 1 0 0.249395 -1.268041 2.293100 6 1 0 0.249084 1.267482 2.293318 7 6 0 -0.507752 -0.743869 -0.892853 8 1 0 -0.342519 -1.361209 -1.768684 9 6 0 -0.507729 0.743825 -0.892858 10 1 0 -0.342397 1.361127 -1.768698 11 1 0 0.869837 2.423703 0.187301 12 1 0 0.870290 -2.423753 0.186877 13 6 0 2.122750 0.771915 -0.577673 14 1 0 2.080166 1.153653 -1.616155 15 1 0 3.080678 1.144040 -0.165706 16 6 0 2.122701 -0.771589 -0.578068 17 1 0 2.079661 -1.152786 -1.616736 18 1 0 3.080780 -1.143993 -0.166713 19 8 0 -1.710645 -1.161488 -0.251688 20 8 0 -1.710675 1.161501 -0.251823 21 6 0 -2.360107 0.000035 0.321375 22 1 0 -3.405577 0.000005 -0.012971 23 1 0 -2.198808 0.000093 1.407672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454156 0.000000 3 C 2.394219 2.668797 0.000000 4 C 1.355558 2.394223 1.454165 0.000000 5 H 1.084327 2.199484 3.406549 2.147745 0.000000 6 H 2.147747 3.406545 2.199499 1.084325 2.535523 7 C 2.620564 1.922449 2.768764 2.980578 3.316373 8 H 3.446984 2.364624 3.585709 3.946155 4.105745 9 C 2.980671 2.768772 1.922403 2.620606 3.843328 10 H 3.946200 3.585586 2.364648 3.447081 4.874520 11 H 3.363780 3.759087 1.092641 2.178079 4.295150 12 H 2.178068 1.092641 3.759089 3.363779 2.481402 13 C 2.917256 2.535258 1.519273 2.533412 3.989012 14 H 3.868157 3.285993 2.154375 3.440310 4.949606 15 H 3.462721 3.288618 2.170172 2.981536 4.458702 16 C 2.533483 1.519270 2.535240 2.917353 3.464007 17 H 3.440276 2.154351 3.285673 3.868025 4.318562 18 H 2.981914 2.170187 3.288913 3.463244 3.752707 19 O 2.943853 2.707915 3.678486 3.437213 3.213885 20 O 3.437529 3.678694 2.707780 2.943955 4.027553 21 C 3.273075 3.572591 3.572330 3.272890 3.507880 22 H 4.351558 4.562792 4.562571 4.351399 4.503857 23 H 2.909605 3.625366 3.625003 2.909333 2.895833 6 7 8 9 10 6 H 0.000000 7 C 3.843178 0.000000 8 H 4.874410 1.084200 0.000000 9 C 3.316428 1.487695 2.285943 0.000000 10 H 4.105921 2.285926 2.722336 1.084201 0.000000 11 H 2.481428 3.619116 4.429588 2.426195 2.534662 12 H 4.295137 2.426278 2.534586 3.619159 4.429469 13 C 3.463928 3.052291 3.470775 2.649443 2.800475 14 H 4.318541 3.289540 3.495311 2.718146 2.436212 15 H 3.752327 4.119439 4.534765 3.683149 3.786047 16 C 3.989124 2.649366 2.800452 3.052005 3.470272 17 H 4.949467 2.717706 2.435875 3.288726 3.494169 18 H 4.459313 3.683061 3.785825 4.119289 4.534328 19 O 4.027094 1.425640 2.052543 2.342717 3.246076 20 O 3.213973 2.342729 3.246041 1.425643 2.052546 21 C 3.507543 2.336442 3.208113 2.336426 3.208135 22 H 4.503555 3.118482 3.783881 3.118492 3.783953 23 H 2.895309 2.950519 3.922778 2.950478 3.922754 11 12 13 14 15 11 H 0.000000 12 H 4.847456 0.000000 13 C 2.209837 3.516459 0.000000 14 H 2.516024 4.184800 1.107241 0.000000 15 H 2.578753 4.211802 1.107167 1.762078 0.000000 16 C 3.516440 2.209822 1.543505 2.187691 2.181147 17 H 4.184435 2.516138 2.187689 2.306439 2.895329 18 H 4.212131 2.578581 2.181150 2.895045 2.288034 19 O 4.439053 2.906351 4.305721 4.646708 5.317859 20 O 2.906033 4.439356 3.866924 4.028888 4.792158 21 C 4.040381 4.040829 4.636819 4.980048 5.581051 22 H 4.918698 4.919103 5.610449 5.830479 6.588145 23 H 4.096312 4.096917 4.818004 5.365058 5.626464 16 17 18 19 20 16 C 0.000000 17 H 1.107246 0.000000 18 H 1.107165 1.762067 0.000000 19 O 3.866922 4.028629 4.792211 0.000000 20 O 4.305582 4.646026 5.317950 2.322989 0.000000 21 C 4.636805 4.979639 5.581244 1.448909 1.448903 22 H 5.610396 5.829993 6.588262 2.068537 2.068530 23 H 4.818100 5.364836 5.626870 2.083518 2.083522 21 22 23 21 C 0.000000 22 H 1.097632 0.000000 23 H 1.098207 1.864006 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745969 1.0991964 1.0085810 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0767743972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000063 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429545141172E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003529587 0.006710353 0.006546946 2 6 -0.044689889 0.013482697 -0.039612844 3 6 -0.044680664 -0.013482595 -0.039620178 4 6 -0.003528623 -0.006711102 0.006543129 5 1 0.003806166 -0.000968757 0.001118155 6 1 0.003806557 0.000969665 0.001118419 7 6 0.042366679 -0.019977881 0.036725304 8 1 -0.003035657 0.002961469 -0.002020666 9 6 0.042366201 0.019979529 0.036736847 10 1 -0.003034038 -0.002960191 -0.002019183 11 1 -0.000494670 -0.000529648 -0.000206212 12 1 -0.000496253 0.000530004 -0.000207038 13 6 0.000531690 0.000000778 -0.000100744 14 1 0.001397231 -0.000194740 -0.000169206 15 1 -0.000984617 0.000506907 0.001414972 16 6 0.000536881 -0.000000669 -0.000098281 17 1 0.001399109 0.000194708 -0.000169515 18 1 -0.000983710 -0.000506812 0.001416423 19 8 0.002150602 0.002319700 -0.002716866 20 8 0.002149015 -0.002322346 -0.002717101 21 6 0.004487038 -0.000000850 -0.001636078 22 1 0.000380255 -0.000000159 -0.000256084 23 1 0.000080282 -0.000000062 -0.000070200 ------------------------------------------------------------------- Cartesian Forces: Max 0.044689889 RMS 0.014710090 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 = 0.000008365 at pt 45 Maximum DWI gradient std dev = 0.002544304 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54705 # 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 0.629023 -0.676074 1.468724 2 6 0 0.937890 -1.330119 0.197641 3 6 0 0.937664 1.330083 0.197884 4 6 0 0.628863 0.675749 1.468846 5 1 0 0.263828 -1.271761 2.297225 6 1 0 0.263518 1.271206 2.297443 7 6 0 -0.494499 -0.749844 -0.881297 8 1 0 -0.352955 -1.350299 -1.775633 9 6 0 -0.494476 0.749800 -0.881298 10 1 0 -0.352828 1.350222 -1.775641 11 1 0 0.867639 2.421646 0.186222 12 1 0 0.868086 -2.421694 0.185794 13 6 0 2.122789 0.771902 -0.577724 14 1 0 2.085608 1.152974 -1.616764 15 1 0 3.076666 1.146026 -0.160019 16 6 0 2.122742 -0.771576 -0.578118 17 1 0 2.085110 -1.152106 -1.617346 18 1 0 3.076772 -1.145979 -0.161021 19 8 0 -1.710043 -1.160930 -0.252324 20 8 0 -1.710073 1.160942 -0.252459 21 6 0 -2.358627 0.000035 0.320849 22 1 0 -3.404078 0.000004 -0.013963 23 1 0 -2.198474 0.000093 1.407404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462473 0.000000 3 C 2.394777 2.660202 0.000000 4 C 1.351823 2.394779 1.462482 0.000000 5 H 1.083801 2.205906 3.410407 2.147617 0.000000 6 H 2.147619 3.410402 2.205921 1.083799 2.542967 7 C 2.605829 1.884825 2.746237 2.969416 3.309148 8 H 3.456112 2.358071 3.570002 3.949111 4.120044 9 C 2.969507 2.746242 1.884778 2.605869 3.842492 10 H 3.949153 3.569877 2.358087 3.456201 4.882960 11 H 3.361193 3.752440 1.093869 2.179517 4.296764 12 H 2.179507 1.093868 3.752441 3.361191 2.479035 13 C 2.918205 2.534496 1.522385 2.535647 3.987183 14 H 3.871342 3.282540 2.154552 3.445408 4.951518 15 H 3.458874 3.291440 2.176535 2.977600 4.449247 16 C 2.535720 1.522381 2.534474 2.918301 3.460252 17 H 3.445377 2.154525 3.282218 3.871213 4.319173 18 H 2.977978 2.176548 3.291729 3.459395 3.737840 19 O 2.944201 2.691216 3.663083 3.436029 3.226244 20 O 3.436345 3.663289 2.691083 2.944304 4.039210 21 C 3.271207 3.556897 3.556639 3.271022 3.521477 22 H 4.349868 4.546063 4.545845 4.349709 4.518021 23 H 2.907869 3.615214 3.614854 2.907597 2.910726 6 7 8 9 10 6 H 0.000000 7 C 3.842346 0.000000 8 H 4.882855 1.086470 0.000000 9 C 3.309202 1.499644 2.286980 0.000000 10 H 4.120211 2.286963 2.700521 1.086472 0.000000 11 H 2.479059 3.612944 4.423380 2.406247 2.546839 12 H 4.296752 2.406326 2.546767 3.612981 4.423257 13 C 3.460171 3.042707 3.473908 2.634905 2.810363 14 H 4.319145 3.289161 3.498315 2.712986 2.451554 15 H 3.737458 4.107041 4.539180 3.664737 3.796493 16 C 3.987295 2.634832 2.810345 3.042422 3.473403 17 H 4.951385 2.712558 2.451224 3.288355 3.497177 18 H 4.449857 3.664655 3.796281 4.106896 4.538741 19 O 4.038755 1.429036 2.048906 2.350340 3.235492 20 O 3.226332 2.350353 3.235453 1.429038 2.048908 21 C 3.521142 2.341462 3.200212 2.341445 3.200236 22 H 4.517722 3.127329 3.773082 3.127338 3.773158 23 H 2.910207 2.950268 3.919339 2.950224 3.919315 11 12 13 14 15 11 H 0.000000 12 H 4.843340 0.000000 13 C 2.209224 3.515152 0.000000 14 H 2.518677 4.184474 1.107340 0.000000 15 H 2.574274 4.210230 1.106493 1.761917 0.000000 16 C 3.515133 2.209211 1.543477 2.187248 2.182195 17 H 4.184112 2.518792 2.187245 2.305080 2.896273 18 H 4.210557 2.574106 2.182198 2.895993 2.292005 19 O 4.435269 2.903140 4.304918 4.650033 5.314428 20 O 2.902828 4.435566 3.866262 4.033433 4.787655 21 C 4.036226 4.036668 4.635332 4.983457 5.575567 22 H 4.914467 4.914866 5.608914 5.833949 6.582913 23 H 4.093440 4.094041 4.817648 5.369179 5.621128 16 17 18 19 20 16 C 0.000000 17 H 1.107346 0.000000 18 H 1.106491 1.761906 0.000000 19 O 3.866261 4.033181 4.787709 0.000000 20 O 4.304782 4.649357 5.314520 2.321872 0.000000 21 C 4.635320 4.983054 5.575761 1.448112 1.448106 22 H 5.608862 5.833471 6.583033 2.067447 2.067440 23 H 4.817745 5.368963 5.621535 2.083563 2.083567 21 22 23 21 C 0.000000 22 H 1.097755 0.000000 23 H 1.098294 1.863804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791151 1.1028417 1.0113490 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3175369644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524085881366E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.93D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003242132 0.005166246 0.005285300 2 6 -0.046275293 0.014143468 -0.039358794 3 6 -0.046264788 -0.014143359 -0.039365587 4 6 -0.003241184 -0.005166602 0.005281820 5 1 0.004024888 -0.001012947 0.001056919 6 1 0.004025241 0.001013932 0.001057148 7 6 0.042887339 -0.018546817 0.037464837 8 1 -0.002618537 0.003050846 -0.001547228 9 6 0.042886104 0.018548782 0.037475947 10 1 -0.002617073 -0.003049465 -0.001545838 11 1 -0.000695025 -0.000617638 -0.000376743 12 1 -0.000696571 0.000617956 -0.000377478 13 6 -0.000299452 -0.000081845 -0.000232233 14 1 0.001550330 -0.000173261 -0.000151685 15 1 -0.001203278 0.000564312 0.001662285 16 6 -0.000293929 0.000081668 -0.000229731 17 1 0.001552281 0.000173246 -0.000152110 18 1 -0.001202262 -0.000564336 0.001663795 19 8 0.003067297 0.002472818 -0.002751843 20 8 0.003065633 -0.002475778 -0.002752162 21 6 0.005058953 -0.000000986 -0.001750031 22 1 0.000430747 -0.000000171 -0.000280948 23 1 0.000100711 -0.000000069 -0.000075642 ------------------------------------------------------------------- Cartesian Forces: Max 0.046275293 RMS 0.014866927 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 = 0.000006539 at pt 45 Maximum DWI gradient std dev = 0.002017970 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80489 # 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 0.628071 -0.674650 1.470163 2 6 0 0.923430 -1.325680 0.185565 3 6 0 0.923207 1.325643 0.185807 4 6 0 0.627912 0.674325 1.470284 5 1 0 0.278943 -1.275599 2.301063 6 1 0 0.278634 1.275047 2.301282 7 6 0 -0.481248 -0.755328 -0.869645 8 1 0 -0.361723 -1.339192 -1.780788 9 6 0 -0.481225 0.755285 -0.869643 10 1 0 -0.361590 1.339120 -1.780791 11 1 0 0.864706 2.419298 0.184526 12 1 0 0.865147 -2.419345 0.184096 13 6 0 2.122556 0.771864 -0.577810 14 1 0 2.091557 1.152402 -1.617287 15 1 0 3.071873 1.148186 -0.153455 16 6 0 2.122510 -0.771538 -0.578203 17 1 0 2.091067 -1.151535 -1.617871 18 1 0 3.071983 -1.148139 -0.154452 19 8 0 -1.709221 -1.160342 -0.252962 20 8 0 -1.709251 1.160354 -0.253097 21 6 0 -2.356979 0.000034 0.320294 22 1 0 -3.402399 0.000004 -0.015041 23 1 0 -2.198060 0.000092 1.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470125 0.000000 3 C 2.395381 2.651323 0.000000 4 C 1.348976 2.395382 1.470135 0.000000 5 H 1.083247 2.212058 3.414065 2.148063 0.000000 6 H 2.148065 3.414059 2.212073 1.083244 2.550646 7 C 2.590714 1.847130 2.723401 2.957940 3.301811 8 H 3.462657 2.349116 3.552448 3.950076 4.132312 9 C 2.958031 2.723406 1.847082 2.590752 3.841317 10 H 3.950114 3.552322 2.349126 3.462738 4.889639 11 H 3.358775 3.745438 1.095219 2.180407 4.298267 12 H 2.180397 1.095218 3.745438 3.358773 2.476558 13 C 2.918918 2.533838 1.525850 2.537354 3.984836 14 H 3.874566 3.279587 2.155505 3.450205 4.953203 15 H 3.454133 3.294048 2.182511 2.972208 4.438451 16 C 2.537427 1.525846 2.533813 2.919014 3.455862 17 H 3.450178 2.155478 3.279262 3.874441 4.319401 18 H 2.972586 2.182523 3.294330 3.454653 3.721137 19 O 2.944145 2.674041 3.647234 3.434788 3.238691 20 O 3.435104 3.647437 2.673910 2.944248 4.050989 21 C 3.269239 3.540728 3.540473 3.269055 3.535360 22 H 4.348066 4.528850 4.528634 4.347908 4.532525 23 H 2.906247 3.604659 3.604302 2.905976 2.926102 6 7 8 9 10 6 H 0.000000 7 C 3.841174 0.000000 8 H 4.889540 1.088745 0.000000 9 C 3.301863 1.510614 2.287204 0.000000 10 H 4.132470 2.287186 2.678311 1.088746 0.000000 11 H 2.476579 3.605706 4.415068 2.385737 2.555985 12 H 4.298256 2.385812 2.555917 3.605740 4.414943 13 C 3.455779 3.032702 3.474961 2.620137 2.817787 14 H 4.319365 3.289032 3.500479 2.708484 2.465670 15 H 3.720754 4.094015 4.541458 3.645792 3.804385 16 C 3.984949 2.620068 2.817775 3.032419 3.474456 17 H 4.953077 2.708066 2.465346 3.288236 3.499347 18 H 4.439060 3.645716 3.804182 4.093874 4.541019 19 O 4.050536 1.432568 2.044992 2.357519 3.224544 20 O 3.238779 2.357533 3.224500 1.432570 2.044994 21 C 3.535029 2.346252 3.192041 2.346232 3.192067 22 H 4.532228 3.135921 3.762581 3.135929 3.762662 23 H 2.925586 2.949873 3.915171 2.949826 3.915148 11 12 13 14 15 11 H 0.000000 12 H 4.838642 0.000000 13 C 2.208479 3.513601 0.000000 14 H 2.521254 4.184070 1.107377 0.000000 15 H 2.569347 4.208426 1.105847 1.761772 0.000000 16 C 3.513582 2.208467 1.543402 2.186824 2.183355 17 H 4.183712 2.521370 2.186820 2.303938 2.897449 18 H 4.208750 2.569183 2.183358 2.897173 2.296325 19 O 4.430611 2.898875 4.303657 4.653610 5.310184 20 O 2.898570 4.430903 3.865115 4.038221 4.782178 21 C 4.031193 4.031630 4.633416 4.987148 5.569122 22 H 4.909276 4.909669 5.606925 5.837703 6.576753 23 H 4.089966 4.090562 4.816980 5.373608 5.614775 16 17 18 19 20 16 C 0.000000 17 H 1.107383 0.000000 18 H 1.105844 1.761762 0.000000 19 O 3.865115 4.037975 4.782234 0.000000 20 O 4.303521 4.652940 5.310279 2.320695 0.000000 21 C 4.633405 4.986753 5.569319 1.447303 1.447297 22 H 5.606875 5.837231 6.576875 2.066364 2.066357 23 H 4.817078 5.373399 5.615183 2.083611 2.083615 21 22 23 21 C 0.000000 22 H 1.097885 0.000000 23 H 1.098381 1.863590 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840435 1.1067461 1.0142851 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5908694132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618443326221E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002897414 0.003890111 0.003984183 2 6 -0.046603898 0.014330705 -0.038180109 3 6 -0.046592226 -0.014330428 -0.038186023 4 6 -0.002896437 -0.003890069 0.003981089 5 1 0.004162553 -0.001027408 0.000959086 6 1 0.004162860 0.001028450 0.000959281 7 6 0.042206301 -0.016775903 0.037231956 8 1 -0.002128835 0.003042281 -0.001080038 9 6 0.042204325 0.016778102 0.037242332 10 1 -0.002127539 -0.003040840 -0.001078759 11 1 -0.000888097 -0.000678407 -0.000536316 12 1 -0.000889607 0.000678699 -0.000536969 13 6 -0.001209272 -0.000152460 -0.000321064 14 1 0.001664527 -0.000136516 -0.000119728 15 1 -0.001404629 0.000597756 0.001880341 16 6 -0.001203525 0.000151953 -0.000318492 17 1 0.001666552 0.000136487 -0.000120243 18 1 -0.001403545 -0.000597899 0.001881933 19 8 0.004014521 0.002566713 -0.002718599 20 8 0.004012760 -0.002569955 -0.002718967 21 6 0.005551667 -0.000001112 -0.001823290 22 1 0.000476098 -0.000000183 -0.000301610 23 1 0.000122859 -0.000000077 -0.000079994 ------------------------------------------------------------------- Cartesian Forces: Max 0.046603898 RMS 0.014662209 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= -0.0010661976 Current lowest Hessian eigenvalue = 0.0005782340 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001686181 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06273 # 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 0.627212 -0.673560 1.471227 2 6 0 0.908696 -1.321145 0.173697 3 6 0 0.908477 1.321109 0.173937 4 6 0 0.627053 0.673235 1.471347 5 1 0 0.294812 -1.279540 2.304580 6 1 0 0.294504 1.278992 2.304799 7 6 0 -0.468059 -0.760351 -0.857927 8 1 0 -0.368803 -1.327973 -1.784340 9 6 0 -0.468037 0.760309 -0.857921 10 1 0 -0.368665 1.327906 -1.784338 11 1 0 0.861002 2.416712 0.182226 12 1 0 0.861438 -2.416758 0.181793 13 6 0 2.122021 0.771805 -0.577917 14 1 0 2.098009 1.151981 -1.617682 15 1 0 3.066250 1.150481 -0.145968 16 6 0 2.121977 -0.771480 -0.578310 17 1 0 2.097526 -1.151113 -1.618269 18 1 0 3.066364 -1.150434 -0.146958 19 8 0 -1.708154 -1.159724 -0.253600 20 8 0 -1.708184 1.159735 -0.253735 21 6 0 -2.355147 0.000034 0.319708 22 1 0 -3.400518 0.000003 -0.016217 23 1 0 -2.197549 0.000092 1.406811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477221 0.000000 3 C 2.395991 2.642254 0.000000 4 C 1.346795 2.395990 1.477231 0.000000 5 H 1.082672 2.217937 3.417542 2.148951 0.000000 6 H 2.148952 3.417535 2.217952 1.082670 2.558532 7 C 2.575288 1.809473 2.700382 2.946176 3.294386 8 H 3.466845 2.337939 3.533259 3.949184 4.142704 9 C 2.946266 2.700385 1.809425 2.575324 3.839835 10 H 3.949220 3.533133 2.337943 3.466920 4.894714 11 H 3.356481 3.738172 1.096663 2.180889 4.299678 12 H 2.180881 1.096662 3.738171 3.356478 2.473975 13 C 2.919336 2.533283 1.529611 2.538529 3.981896 14 H 3.877783 3.277172 2.157195 3.454708 4.954589 15 H 3.448383 3.296386 2.188022 2.965325 4.426178 16 C 2.538604 1.529607 2.533256 2.919433 3.450755 17 H 3.454687 2.157167 3.276846 3.877662 4.319144 18 H 2.965703 2.188034 3.296661 3.448901 3.702459 19 O 2.943691 2.656415 3.630988 3.433419 3.251232 20 O 3.433736 3.631188 2.656287 2.943794 4.062885 21 C 3.267138 3.524132 3.523879 3.266954 3.549550 22 H 4.346123 4.511189 4.510977 4.345965 4.547394 23 H 2.904692 3.593744 3.593391 2.904422 2.941991 6 7 8 9 10 6 H 0.000000 7 C 3.839695 0.000000 8 H 4.894619 1.091003 0.000000 9 C 3.294435 1.520660 2.286704 0.000000 10 H 4.142853 2.286686 2.655879 1.091004 0.000000 11 H 2.473994 3.597506 4.404823 2.364725 2.562217 12 H 4.299667 2.364797 2.562153 3.597536 4.404695 13 C 3.450668 3.022321 3.474008 2.605175 2.822804 14 H 4.319100 3.289216 3.501872 2.704669 2.478550 15 H 3.702074 4.080380 4.541650 3.626334 3.809774 16 C 3.982011 2.605109 2.822796 3.022041 3.473503 17 H 4.954469 2.704263 2.478233 3.288431 3.500746 18 H 4.426786 3.626263 3.809581 4.080245 4.541213 19 O 4.062435 1.436157 2.040915 2.364238 3.213362 20 O 3.251320 2.364253 3.213314 1.436158 2.040916 21 C 3.549221 2.350768 3.183737 2.350747 3.183765 22 H 4.547100 3.144190 3.752476 3.144197 3.752560 23 H 2.941479 2.949313 3.910436 2.949263 3.910414 11 12 13 14 15 11 H 0.000000 12 H 4.833471 0.000000 13 C 2.207647 3.511861 0.000000 14 H 2.523768 4.183673 1.107349 0.000000 15 H 2.564015 4.206402 1.105234 1.761657 0.000000 16 C 3.511843 2.207636 1.543285 2.186451 2.184606 17 H 4.183318 2.523885 2.186446 2.303094 2.898867 18 H 4.206723 2.563855 2.184608 2.898595 2.300915 19 O 4.425088 2.893528 4.301887 4.657422 5.305050 20 O 2.893229 4.425376 3.863426 4.043207 4.775659 21 C 4.025276 4.025708 4.631025 4.991098 5.561648 22 H 4.903103 4.903489 5.604429 5.841707 6.569591 23 H 4.085878 4.086470 4.815950 5.378311 5.607325 16 17 18 19 20 16 C 0.000000 17 H 1.107354 0.000000 18 H 1.105232 1.761647 0.000000 19 O 3.863427 4.042968 4.775717 0.000000 20 O 4.301753 4.656760 5.305148 2.319460 0.000000 21 C 4.631016 4.990710 5.561846 1.446486 1.446480 22 H 5.604381 5.841244 6.569715 2.065288 2.065281 23 H 4.816050 5.378109 5.607735 2.083661 2.083665 21 22 23 21 C 0.000000 22 H 1.098019 0.000000 23 H 1.098467 1.863368 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893552 1.1109155 1.0173970 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8968078492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710519164646E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002512761 0.002881550 0.002728927 2 6 -0.045741668 0.014041747 -0.036194027 3 6 -0.045728966 -0.014041144 -0.036198763 4 6 -0.002511699 -0.002881123 0.002726261 5 1 0.004227308 -0.001015770 0.000836404 6 1 0.004227567 0.001016848 0.000836573 7 6 0.040431296 -0.014793987 0.036088540 8 1 -0.001619343 0.002953627 -0.000661303 9 6 0.040428600 0.014796340 0.036097912 10 1 -0.001618221 -0.002952165 -0.000660148 11 1 -0.001061546 -0.000706506 -0.000672517 12 1 -0.001063021 0.000706782 -0.000673101 13 6 -0.002145005 -0.000207203 -0.000356852 14 1 0.001737188 -0.000088109 -0.000075078 15 1 -0.001580704 0.000606293 0.002061191 16 6 -0.002139147 0.000206334 -0.000354184 17 1 0.001739284 0.000088038 -0.000075653 18 1 -0.001579591 -0.000606549 0.002062882 19 8 0.004943692 0.002600723 -0.002627998 20 8 0.004941821 -0.002604214 -0.002628400 21 6 0.005962561 -0.000001233 -0.001859012 22 1 0.000515907 -0.000000195 -0.000318280 23 1 0.000146447 -0.000000085 -0.000083372 ------------------------------------------------------------------- Cartesian Forces: Max 0.045741668 RMS 0.014125212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487544 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32058 # 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 0.626447 -0.672717 1.471936 2 6 0 0.893728 -1.316567 0.162043 3 6 0 0.893513 1.316530 0.162282 4 6 0 0.626288 0.672393 1.472055 5 1 0 0.311565 -1.283584 2.307756 6 1 0 0.311258 1.283040 2.307976 7 6 0 -0.454995 -0.764931 -0.846174 8 1 0 -0.374231 -1.316675 -1.786503 9 6 0 -0.454974 0.764890 -0.846166 10 1 0 -0.374090 1.316614 -1.786497 11 1 0 0.856486 2.413953 0.179335 12 1 0 0.856916 -2.413997 0.178900 13 6 0 2.121149 0.771728 -0.578032 14 1 0 2.104976 1.151750 -1.617903 15 1 0 3.059727 1.152873 -0.137482 16 6 0 2.121107 -0.771403 -0.578424 17 1 0 2.104502 -1.150883 -1.618491 18 1 0 3.059845 -1.152828 -0.138465 19 8 0 -1.706809 -1.159077 -0.254239 20 8 0 -1.706840 1.159087 -0.254374 21 6 0 -2.353103 0.000034 0.319087 22 1 0 -3.398400 0.000002 -0.017507 23 1 0 -2.196917 0.000092 1.406478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483846 0.000000 3 C 2.396586 2.633097 0.000000 4 C 1.345110 2.396583 1.483856 0.000000 5 H 1.082083 2.223529 3.420864 2.150184 0.000000 6 H 2.150185 3.420856 2.223544 1.082081 2.566624 7 C 2.559620 1.771964 2.677301 2.934154 3.286927 8 H 3.468928 2.324769 3.512649 3.946597 4.151429 9 C 2.934243 2.677302 1.771917 2.559654 3.838105 10 H 3.946631 3.512522 2.324770 3.468996 4.898373 11 H 3.354291 3.730745 1.098179 2.181088 4.301033 12 H 2.181081 1.098178 3.730744 3.354287 2.471289 13 C 2.919405 2.532835 1.533612 2.539160 3.978275 14 H 3.880957 3.275350 2.159596 3.458922 4.955599 15 H 3.441490 3.298393 2.192971 2.956872 4.412244 16 C 2.539236 1.533608 2.532805 2.919502 3.444822 17 H 3.458905 2.159567 3.275023 3.880841 4.318292 18 H 2.957249 2.192984 3.298662 3.442005 3.681594 19 O 2.942840 2.638349 3.614387 3.431867 3.263917 20 O 3.432183 3.614584 2.638224 2.942944 4.074937 21 C 3.264869 3.507137 3.506888 3.264685 3.564117 22 H 4.344006 4.493101 4.492893 4.343849 4.562706 23 H 2.903161 3.582498 3.582149 2.902891 2.958481 6 7 8 9 10 6 H 0.000000 7 C 3.837968 0.000000 8 H 4.898283 1.093235 0.000000 9 C 3.286975 1.529821 2.285534 0.000000 10 H 4.151570 2.285516 2.633289 1.093236 0.000000 11 H 2.471305 3.588448 4.392809 2.343286 2.565729 12 H 4.301022 2.343354 2.565668 3.588474 4.392679 13 C 3.444734 3.011602 3.471132 2.590049 2.825510 14 H 4.318239 3.289785 3.502573 2.701589 2.490255 15 H 3.681207 4.066139 4.539824 3.606367 3.812762 16 C 3.978391 2.589987 2.825507 3.011325 3.470629 17 H 4.955487 2.701195 2.489946 3.289010 3.501454 18 H 4.412851 3.606302 3.812578 4.066010 4.539390 19 O 4.074491 1.439713 2.036770 2.370467 3.202030 20 O 3.264005 2.370483 3.201977 1.439714 2.036771 21 C 3.563791 2.354956 3.175400 2.354933 3.175431 22 H 4.562414 3.152054 3.742804 3.152060 3.742893 23 H 2.957972 2.948558 3.905276 2.948505 3.905255 11 12 13 14 15 11 H 0.000000 12 H 4.827950 0.000000 13 C 2.206780 3.509997 0.000000 14 H 2.526252 4.183385 1.107253 0.000000 15 H 2.558313 4.204169 1.104664 1.761589 0.000000 16 C 3.509980 2.206770 1.543132 2.186160 2.185926 17 H 4.183034 2.526370 2.186154 2.302633 2.900540 18 H 4.204487 2.558157 2.185929 2.900274 2.305700 19 O 4.418711 2.887061 4.299548 4.661459 5.298924 20 O 2.886769 4.418994 3.861127 4.048358 4.768004 21 C 4.018457 4.018883 4.628096 4.995283 5.553037 22 H 4.895913 4.896293 5.601355 5.845934 6.561319 23 H 4.081161 4.081749 4.814499 5.383259 5.598662 16 17 18 19 20 16 C 0.000000 17 H 1.107258 0.000000 18 H 1.104661 1.761580 0.000000 19 O 3.861130 4.048128 4.768064 0.000000 20 O 4.299416 4.660805 5.299025 2.318163 0.000000 21 C 4.628088 4.994903 5.553237 1.445661 1.445655 22 H 5.601308 5.845478 6.561446 2.064216 2.064209 23 H 4.814600 5.383065 5.599073 2.083713 2.083716 21 22 23 21 C 0.000000 22 H 1.098154 0.000000 23 H 1.098550 1.863141 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950161 1.1153626 1.0206966 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2355341606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798319209896E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002091055 0.002099273 0.001570091 2 6 -0.043693049 0.013262741 -0.033433816 3 6 -0.043679504 -0.013261677 -0.033437118 4 6 -0.002089858 -0.002098477 0.001567906 5 1 0.004221263 -0.000979739 0.000698221 6 1 0.004221479 0.000980829 0.000698377 7 6 0.037598519 -0.012656634 0.034031503 8 1 -0.001128995 0.002799260 -0.000316094 9 6 0.037595172 0.012659074 0.034039638 10 1 -0.001128047 -0.002797811 -0.000315069 11 1 -0.001204998 -0.000698018 -0.000776251 12 1 -0.001206438 0.000698288 -0.000776780 13 6 -0.003061628 -0.000243179 -0.000331479 14 1 0.001765357 -0.000031527 -0.000019414 15 1 -0.001723630 0.000589083 0.002196957 16 6 -0.003055768 0.000241929 -0.000328693 17 1 0.001767510 0.000031388 -0.000020018 18 1 -0.001722530 -0.000589444 0.002198759 19 8 0.005806445 0.002570706 -0.002485865 20 8 0.005804442 -0.002574413 -0.002486300 21 6 0.006284820 -0.000001352 -0.001858221 22 1 0.000549261 -0.000000207 -0.000330581 23 1 0.000171234 -0.000000092 -0.000085752 ------------------------------------------------------------------- Cartesian Forces: Max 0.043693049 RMS 0.013259637 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401624 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57842 # 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 0.625783 -0.672060 1.472303 2 6 0 0.878557 -1.312005 0.150623 3 6 0 0.878347 1.311969 0.150860 4 6 0 0.625624 0.671736 1.472421 5 1 0 0.329422 -1.287743 2.310582 6 1 0 0.329116 1.287204 2.310803 7 6 0 -0.442130 -0.769074 -0.834426 8 1 0 -0.378074 -1.305274 -1.787508 9 6 0 -0.442111 0.769033 -0.834415 10 1 0 -0.377928 1.305219 -1.787498 11 1 0 0.851090 2.411092 0.175861 12 1 0 0.851514 -2.411135 0.175424 13 6 0 2.119889 0.771637 -0.578134 14 1 0 2.112498 1.151757 -1.617889 15 1 0 3.052189 1.155321 -0.127867 16 6 0 2.119849 -0.771312 -0.578525 17 1 0 2.112033 -1.150891 -1.618480 18 1 0 3.052312 -1.155278 -0.128843 19 8 0 -1.705142 -1.158397 -0.254883 20 8 0 -1.705174 1.158406 -0.255018 21 6 0 -2.350804 0.000033 0.318427 22 1 0 -3.395994 0.000001 -0.018938 23 1 0 -2.196128 0.000091 1.406112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490055 0.000000 3 C 2.397159 2.623974 0.000000 4 C 1.343796 2.397155 1.490064 0.000000 5 H 1.081483 2.228803 3.424064 2.151698 0.000000 6 H 2.151699 3.424055 2.228816 1.081482 2.574947 7 C 2.543787 1.734736 2.654278 2.921914 3.279541 8 H 3.469158 2.309874 3.490820 3.942476 4.158750 9 C 2.922002 2.654277 1.734692 2.543820 3.836222 10 H 3.942508 3.490692 2.309871 3.469221 4.900822 11 H 3.352216 3.723283 1.099745 2.181115 4.302388 12 H 2.181108 1.099743 3.723282 3.352211 2.468499 13 C 2.919059 2.532499 1.537797 2.539210 3.973852 14 H 3.884059 3.274197 2.162700 3.462836 4.956148 15 H 3.433266 3.299989 2.197229 2.946692 4.396369 16 C 2.539287 1.537794 2.532467 2.919156 3.437916 17 H 3.462825 2.162671 3.273870 3.883948 4.316707 18 H 2.947068 2.197243 3.300252 3.433779 3.658206 19 O 2.941582 2.619834 3.597465 3.430079 3.276857 20 O 3.430394 3.597658 2.619714 2.941686 4.087240 21 C 3.262393 3.489752 3.489508 3.262210 3.579198 22 H 4.341676 4.474583 4.474381 4.341520 4.578610 23 H 2.901611 3.570929 3.570584 2.901342 2.975733 6 7 8 9 10 6 H 0.000000 7 C 3.836088 0.000000 8 H 4.900736 1.095435 0.000000 9 C 3.279587 1.538108 2.283689 0.000000 10 H 4.158883 2.283672 2.610493 1.095436 0.000000 11 H 2.468513 3.578625 4.379159 2.321504 2.566753 12 H 4.302378 2.321568 2.566694 3.578647 4.379027 13 C 3.437825 3.000569 3.466404 2.574787 2.826015 14 H 4.316644 3.290825 3.502673 2.699321 2.500908 15 H 3.657819 4.051270 4.536037 3.585883 3.813469 16 C 3.973969 2.574729 2.826017 3.000297 3.465903 17 H 4.956044 2.698939 2.500607 3.290064 3.501564 18 H 4.396975 3.585823 3.813294 4.051148 4.535607 19 O 4.086798 1.443136 2.032640 2.376151 3.190581 20 O 3.276944 2.376168 3.190523 1.443136 2.032641 21 C 3.578874 2.358735 3.167089 2.358710 3.167123 22 H 4.578322 3.159400 3.733554 3.159405 3.733647 23 H 2.975228 2.947564 3.899808 2.947509 3.899788 11 12 13 14 15 11 H 0.000000 12 H 4.822227 0.000000 13 C 2.205940 3.508085 0.000000 14 H 2.528757 4.183331 1.107084 0.000000 15 H 2.552263 4.201734 1.104145 1.761589 0.000000 16 C 3.508068 2.205931 1.542948 2.185984 2.187296 17 H 4.182985 2.528876 2.185977 2.302649 2.902488 18 H 4.202049 2.552110 2.187298 2.902227 2.310599 19 O 4.411475 2.879411 4.296555 4.665723 5.291656 20 O 2.879126 4.411753 3.858122 4.053650 4.759063 21 C 4.010692 4.011112 4.624531 4.999685 5.543122 22 H 4.887640 4.888014 5.597596 5.850356 6.551770 23 H 4.075779 4.076362 4.812537 5.388429 5.588602 16 17 18 19 20 16 C 0.000000 17 H 1.107090 0.000000 18 H 1.104143 1.761580 0.000000 19 O 3.858126 4.053428 4.759125 0.000000 20 O 4.296425 4.665078 5.291760 2.316803 0.000000 21 C 4.624525 4.999314 5.543325 1.444826 1.444820 22 H 5.597551 5.849910 6.551900 2.063137 2.063130 23 H 4.812639 5.388243 5.589014 2.083762 2.083766 21 22 23 21 C 0.000000 22 H 1.098289 0.000000 23 H 1.098628 1.862913 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009886 1.1201115 1.0242040 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6078204299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879820831336E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.79D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001625559 0.001493729 0.000543047 2 6 -0.040420367 0.011971122 -0.029887011 3 6 -0.040406263 -0.011969500 -0.029888693 4 6 -0.001624176 -0.001492586 0.000541415 5 1 0.004140931 -0.000918783 0.000552337 6 1 0.004141111 0.000919859 0.000552495 7 6 0.033699271 -0.010381437 0.031013755 8 1 -0.000686490 0.002588708 -0.000058873 9 6 0.033695414 0.010383922 0.031020476 10 1 -0.000685711 -0.002587307 -0.000057983 11 1 -0.001308830 -0.000649855 -0.000840115 12 1 -0.001310230 0.000650127 -0.000840606 13 6 -0.003916259 -0.000257040 -0.000235515 14 1 0.001744924 0.000029816 0.000045676 15 1 -0.001823861 0.000544768 0.002278274 16 6 -0.003910518 0.000255395 -0.000232589 17 1 0.001747115 -0.000030048 0.000045081 18 1 -0.001822822 -0.000545218 0.002280194 19 8 0.006549289 0.002468424 -0.002293884 20 8 0.006547139 -0.002472305 -0.002294358 21 6 0.006504343 -0.000001474 -0.001818813 22 1 0.000574483 -0.000000219 -0.000337382 23 1 0.000197067 -0.000000099 -0.000086929 ------------------------------------------------------------------- Cartesian Forces: Max 0.040420367 RMS 0.012054536 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 = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440168 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.83627 # 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 0.625241 -0.671544 1.472330 2 6 0 0.863205 -1.307542 0.139472 3 6 0 0.863001 1.307507 0.139709 4 6 0 0.625083 0.671220 1.472448 5 1 0 0.348743 -1.292041 2.313061 6 1 0 0.348437 1.291507 2.313283 7 6 0 -0.429564 -0.772758 -0.822743 8 1 0 -0.380404 -1.293681 -1.787603 9 6 0 -0.429546 0.772718 -0.822730 10 1 0 -0.380255 1.293633 -1.787588 11 1 0 0.844694 2.408222 0.171794 12 1 0 0.845111 -2.408264 0.171355 13 6 0 2.118159 0.771534 -0.578192 14 1 0 2.120657 1.152067 -1.617554 15 1 0 3.043454 1.157775 -0.116907 16 6 0 2.118121 -0.771210 -0.578582 17 1 0 2.120203 -1.151203 -1.618148 18 1 0 3.043582 -1.157734 -0.117873 19 8 0 -1.703087 -1.157683 -0.255535 20 8 0 -1.703119 1.157691 -0.255670 21 6 0 -2.348177 0.000033 0.317715 22 1 0 -3.393216 0.000000 -0.020549 23 1 0 -2.195121 0.000091 1.405702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495872 0.000000 3 C 2.397718 2.615049 0.000000 4 C 1.342764 2.397713 1.495881 0.000000 5 H 1.080878 2.233697 3.427181 2.153460 0.000000 6 H 2.153461 3.427171 2.233709 1.080876 2.583548 7 C 2.527888 1.697970 2.631451 2.909511 3.272413 8 H 3.467786 2.293550 3.467962 3.936975 4.164986 9 C 2.909599 2.631448 1.697929 2.527921 3.834338 10 H 3.937005 3.467833 2.293546 3.467843 4.902293 11 H 3.350300 3.715950 1.101335 2.181079 4.303828 12 H 2.181072 1.101332 3.715948 3.350295 2.465612 13 C 2.918205 2.532292 1.542100 2.538595 3.968441 14 H 3.887057 3.273836 2.166526 3.466420 4.956116 15 H 3.423425 3.301061 2.200601 2.934502 4.378106 16 C 2.538674 1.542098 2.532258 2.918302 3.429805 17 H 3.466416 2.166498 3.273510 3.886951 4.314199 18 H 2.934876 2.200616 3.301317 3.423935 3.631754 19 O 2.939891 2.600835 3.580249 3.428000 3.290250 20 O 3.428315 3.580437 2.600720 2.939995 4.099965 21 C 3.259657 3.471959 3.471720 3.259475 3.595030 22 H 4.339085 4.455603 4.455406 4.338929 4.595364 23 H 2.899995 3.559017 3.558677 2.899728 2.994019 6 7 8 9 10 6 H 0.000000 7 C 3.834206 0.000000 8 H 4.902211 1.097603 0.000000 9 C 3.272458 1.545476 2.281096 0.000000 10 H 4.165111 2.281080 2.587314 1.097604 0.000000 11 H 2.465623 3.568118 4.363964 2.299486 2.565538 12 H 4.303818 2.299545 2.565481 3.568137 4.363831 13 C 3.429711 2.989236 3.459856 2.559414 2.824411 14 H 4.314127 3.292462 3.502272 2.697997 2.510680 15 H 3.631366 4.035717 4.530305 3.564854 3.812010 16 C 3.968560 2.559359 2.824418 2.988968 3.459358 17 H 4.956021 2.697628 2.510388 3.291714 3.501174 18 H 4.378711 3.564799 3.811844 4.035602 4.529880 19 O 4.099526 1.446289 2.028600 2.381190 3.178997 20 O 3.290337 2.381207 3.178934 1.446288 2.028601 21 C 3.594709 2.361975 3.158827 2.361949 3.158864 22 H 4.595078 3.166055 3.724665 3.166059 3.724762 23 H 2.993518 2.946261 3.894129 2.946204 3.894110 11 12 13 14 15 11 H 0.000000 12 H 4.816486 0.000000 13 C 2.205208 3.506221 0.000000 14 H 2.531358 4.183679 1.106836 0.000000 15 H 2.545881 4.199100 1.103693 1.761684 0.000000 16 C 3.506204 2.205200 1.542743 2.185970 2.188691 17 H 4.183338 2.531478 2.185961 2.303270 2.904737 18 H 4.199412 2.545732 2.188693 2.904482 2.315510 19 O 4.403348 2.870453 4.292774 4.670231 5.283012 20 O 2.870175 4.403619 3.854258 4.059067 4.748601 21 C 4.001886 4.002300 4.620176 5.004291 5.531632 22 H 4.878156 4.878522 5.592986 5.854954 6.540677 23 H 4.069656 4.070233 4.809922 5.393799 5.576848 16 17 18 19 20 16 C 0.000000 17 H 1.106842 0.000000 18 H 1.103690 1.761675 0.000000 19 O 3.854264 4.058854 4.748664 0.000000 20 O 4.292646 4.669596 5.283120 2.315374 0.000000 21 C 4.620171 5.003931 5.531837 1.443974 1.443968 22 H 5.592943 5.854518 6.540810 2.062035 2.062028 23 H 4.810025 5.393623 5.577261 2.083806 2.083810 21 22 23 21 C 0.000000 22 H 1.098421 0.000000 23 H 1.098700 1.862693 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072293 1.1252071 1.0279536 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0155027071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952905657280E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001101596 0.001019812 -0.000319689 2 6 -0.035865465 0.010143059 -0.025525712 3 6 -0.035851249 -0.010140845 -0.025525681 4 6 -0.001099988 -0.001018347 -0.000320694 5 1 0.003976432 -0.000829592 0.000405872 6 1 0.003976591 0.000830623 0.000406048 7 6 0.028709018 -0.007974920 0.026962428 8 1 -0.000313593 0.002325587 0.000102480 9 6 0.028704926 0.007977462 0.026967661 10 1 -0.000312971 -0.002324267 0.000103231 11 1 -0.001362868 -0.000559757 -0.000857004 12 1 -0.001364221 0.000560034 -0.000857471 13 6 -0.004661394 -0.000243705 -0.000055140 14 1 0.001669615 0.000092211 0.000118610 15 1 -0.001868385 0.000470934 0.002292164 16 6 -0.004655899 0.000241660 -0.000052046 17 1 0.001671816 -0.000092561 0.000118070 18 1 -0.001867460 -0.000471449 0.002294197 19 8 0.007105644 0.002279805 -0.002049892 20 8 0.007103329 -0.002283814 -0.002050425 21 6 0.006595137 -0.000001596 -0.001734082 22 1 0.000588699 -0.000000231 -0.000336466 23 1 0.000223881 -0.000000104 -0.000086458 ------------------------------------------------------------------- Cartesian Forces: Max 0.035865465 RMS 0.010494234 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 = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.001655241 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 3.09410 # 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 0.624873 -0.671138 1.471998 2 6 0 0.847688 -1.303305 0.128663 3 6 0 0.847490 1.303271 0.128900 4 6 0 0.624716 0.670815 1.472116 5 1 0 0.370135 -1.296511 2.315213 6 1 0 0.369830 1.295982 2.315436 7 6 0 -0.417456 -0.775916 -0.811235 8 1 0 -0.381284 -1.281737 -1.787069 9 6 0 -0.417440 0.775878 -0.811219 10 1 0 -0.381132 1.281696 -1.787051 11 1 0 0.837077 2.405476 0.167093 12 1 0 0.837487 -2.405517 0.166651 13 6 0 2.115820 0.771427 -0.578150 14 1 0 2.129604 1.152778 -1.616758 15 1 0 3.033221 1.160151 -0.104224 16 6 0 2.115785 -0.771104 -0.578538 17 1 0 2.129161 -1.151915 -1.617355 18 1 0 3.033353 -1.160113 -0.105179 19 8 0 -1.700532 -1.156934 -0.256201 20 8 0 -1.700566 1.156940 -0.256337 21 6 0 -2.345101 0.000032 0.316936 22 1 0 -3.389930 -0.000001 -0.022398 23 1 0 -2.193790 0.000090 1.405233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501277 0.000000 3 C 2.398283 2.606575 0.000000 4 C 1.341953 2.398277 1.501285 0.000000 5 H 1.080275 2.238103 3.430261 2.155457 0.000000 6 H 2.155457 3.430250 2.238113 1.080273 2.592493 7 C 2.512087 1.661966 2.609015 2.897040 3.265883 8 H 3.465069 2.276151 3.444283 3.930239 4.170559 9 C 2.897128 2.609008 1.661931 2.512120 3.832707 10 H 3.930268 3.444152 2.276147 3.465122 4.903072 11 H 3.348636 3.708995 1.102916 2.181108 4.305480 12 H 2.181102 1.102914 3.708993 3.348630 2.462647 13 C 2.916680 2.532243 1.546428 2.537145 3.961733 14 H 3.889897 3.274469 2.171126 3.469599 4.955314 15 H 3.411486 3.301425 2.202782 2.919793 4.356706 16 C 2.537225 1.546428 2.532207 2.916778 3.420108 17 H 3.469602 2.171099 3.274146 3.889799 4.310473 18 H 2.920165 2.202799 3.301674 3.411992 3.601337 19 O 2.937717 2.581273 3.562769 3.425569 3.304439 20 O 3.425883 3.562951 2.581164 2.937823 4.113404 21 C 3.256591 3.453698 3.453466 3.256410 3.612013 22 H 4.336161 4.436082 4.435892 4.336006 4.613399 23 H 2.898252 3.546696 3.546362 2.897985 3.013793 6 7 8 9 10 6 H 0.000000 7 C 3.832577 0.000000 8 H 4.902995 1.099735 0.000000 9 C 3.265926 1.551794 2.277580 0.000000 10 H 4.170677 2.277565 2.563433 1.099735 0.000000 11 H 2.462656 3.556998 4.347263 2.277389 2.562341 12 H 4.305470 2.277442 2.562285 3.557013 4.347128 13 C 3.420012 2.977597 3.451448 2.543963 2.820742 14 H 4.310390 3.294881 3.501489 2.697847 2.519804 15 H 3.600952 4.019376 4.522568 3.543242 3.808475 16 C 3.961854 2.543910 2.820752 2.977334 3.450953 17 H 4.955229 2.697492 2.519522 3.294149 3.500405 18 H 4.357308 3.543191 3.808319 4.019269 4.522149 19 O 4.112969 1.448973 2.024734 2.385399 3.167212 20 O 3.304525 2.385417 3.167143 1.448970 2.024736 21 C 3.611695 2.364462 3.150610 2.364434 3.150650 22 H 4.613116 3.171737 3.716028 3.171739 3.716129 23 H 3.013296 2.944533 3.888323 2.944474 3.888305 11 12 13 14 15 11 H 0.000000 12 H 4.810993 0.000000 13 C 2.204697 3.504545 0.000000 14 H 2.534168 4.184683 1.106492 0.000000 15 H 2.539192 4.196261 1.103330 1.761913 0.000000 16 C 3.504528 2.204690 1.542530 2.186187 2.190070 17 H 4.184349 2.534288 2.186177 2.304693 2.907325 18 H 4.196568 2.539045 2.190072 2.907077 2.320264 19 O 4.394247 2.859949 4.287980 4.675021 5.272608 20 O 2.859680 4.394512 3.849284 4.064599 4.736231 21 C 3.991851 3.992257 4.614764 5.009090 5.518115 22 H 4.867219 4.867577 5.587240 5.859705 6.527597 23 H 4.062638 4.063209 4.806402 5.399338 5.562898 16 17 18 19 20 16 C 0.000000 17 H 1.106498 0.000000 18 H 1.103327 1.761905 0.000000 19 O 3.849291 4.064396 4.736295 0.000000 20 O 4.287854 4.674398 5.272720 2.313874 0.000000 21 C 4.614761 5.008741 5.518323 1.443095 1.443088 22 H 5.587198 5.859281 6.527732 2.060879 2.060872 23 H 4.806508 5.399172 5.563312 2.083836 2.083839 21 22 23 21 C 0.000000 22 H 1.098552 0.000000 23 H 1.098766 1.862494 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136785 1.1307285 1.0320046 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4620475969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101536894064 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000496266 0.000640276 -0.000978085 2 6 -0.029986692 0.007771711 -0.020344963 3 6 -0.029973060 -0.007768969 -0.020343310 4 6 -0.000494397 -0.000638526 -0.000978383 5 1 0.003708879 -0.000705050 0.000265818 6 1 0.003709033 0.000705997 0.000266031 7 6 0.022635280 -0.005463821 0.021805264 8 1 -0.000028197 0.002006215 0.000164721 9 6 0.022631413 0.005466505 0.021809092 10 1 -0.000027712 -0.002005000 0.000165339 11 1 -0.001354722 -0.000427178 -0.000818687 12 1 -0.001356010 0.000427453 -0.000819142 13 6 -0.005234246 -0.000195166 0.000230956 14 1 0.001529460 0.000150734 0.000197477 15 1 -0.001838008 0.000363853 0.002218696 16 6 -0.005229146 0.000192721 0.000234249 17 1 0.001531631 -0.000151226 0.000197050 18 1 -0.001837259 -0.000364397 0.002220828 19 8 0.007381472 0.001981940 -0.001747455 20 8 0.007378980 -0.001986003 -0.001748075 21 6 0.006511050 -0.000001722 -0.001590228 22 1 0.000586954 -0.000000240 -0.000323748 23 1 0.000251561 -0.000000108 -0.000083446 ------------------------------------------------------------------- Cartesian Forces: Max 0.029986692 RMS 0.008573475 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 = 0.000006558 at pt 19 Maximum DWI gradient std dev = 0.002174212 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 3.35189 # 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 0.624805 -0.670828 1.471260 2 6 0 0.832025 -1.299526 0.118352 3 6 0 0.831835 1.299494 0.118591 4 6 0 0.624650 0.670506 1.471377 5 1 0 0.394662 -1.301167 2.317096 6 1 0 0.394358 1.300645 2.317321 7 6 0 -0.406105 -0.778403 -0.800148 8 1 0 -0.380745 -1.269201 -1.786293 9 6 0 -0.406091 0.778366 -0.800131 10 1 0 -0.380590 1.269168 -1.786271 11 1 0 0.827830 2.403082 0.161683 12 1 0 0.828231 -2.403121 0.161238 13 6 0 2.112609 0.771333 -0.577886 14 1 0 2.139587 1.154062 -1.615234 15 1 0 3.020988 1.162270 -0.089164 16 6 0 2.112576 -0.771011 -0.578272 17 1 0 2.139159 -1.153204 -1.615833 18 1 0 3.021126 -1.162237 -0.090104 19 8 0 -1.697287 -1.156156 -0.256889 20 8 0 -1.697321 1.156161 -0.257025 21 6 0 -2.341354 0.000031 0.316066 22 1 0 -3.385893 -0.000003 -0.024569 23 1 0 -2.191916 0.000090 1.404679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506174 0.000000 3 C 2.398904 2.599021 0.000000 4 C 1.341333 2.398897 1.506182 0.000000 5 H 1.079691 2.241822 3.433364 2.157691 0.000000 6 H 2.157691 3.433352 2.241830 1.079690 2.601813 7 C 2.496726 1.627322 2.587321 2.884722 3.260632 8 H 3.461334 2.258186 3.420106 3.922461 4.176132 9 C 2.884809 2.587311 1.627294 2.496760 3.831810 10 H 3.922487 3.419972 2.258183 3.461383 4.903596 11 H 3.347407 3.702864 1.104436 2.181376 4.307540 12 H 2.181371 1.104434 3.702863 3.347401 2.459676 13 C 2.914169 2.532410 1.550618 2.534495 3.953165 14 H 3.892458 3.276451 2.176583 3.472179 4.953396 15 H 3.396596 3.300768 2.203267 2.901648 4.330843 16 C 2.534576 1.550620 2.532372 2.914268 3.408144 17 H 3.472189 2.176559 3.276134 3.892368 4.305008 18 H 2.902015 2.203285 3.301010 3.397096 3.565420 19 O 2.934987 2.561011 3.545089 3.422716 3.320041 20 O 3.423029 3.545264 2.560910 2.935095 4.128069 21 C 3.253095 3.434861 3.434637 3.252916 3.630843 22 H 4.332806 4.415883 4.415701 4.332654 4.633467 23 H 2.896287 3.533816 3.533489 2.896022 3.035812 6 7 8 9 10 6 H 0.000000 7 C 3.831683 0.000000 8 H 4.903523 1.101820 0.000000 9 C 3.260675 1.556769 2.272816 0.000000 10 H 4.176242 2.272803 2.538369 1.101820 0.000000 11 H 2.459682 3.545358 4.329080 2.255515 2.557453 12 H 4.307531 2.255562 2.557396 3.545369 4.328943 13 C 3.408046 2.965637 3.441052 2.528496 2.814973 14 H 4.304915 3.298384 3.500506 2.699263 2.528596 15 H 3.565039 4.002084 4.512659 3.521041 3.802937 16 C 3.953288 2.528446 2.814988 2.965380 3.440563 17 H 4.953323 2.698924 2.528326 3.297671 3.499439 18 H 4.331442 3.520995 3.802792 4.001986 4.512248 19 O 4.127639 1.450854 2.021173 2.388446 3.155138 20 O 3.320128 2.388464 3.155062 1.450851 2.021174 21 C 3.630529 2.365815 3.142428 2.365786 3.142471 22 H 4.633188 3.175936 3.707486 3.175937 3.707592 23 H 3.035321 2.942182 3.882492 2.942120 3.882476 11 12 13 14 15 11 H 0.000000 12 H 4.806203 0.000000 13 C 2.204592 3.503296 0.000000 14 H 2.537359 4.186772 1.106029 0.000000 15 H 2.532288 4.193197 1.103102 1.762334 0.000000 16 C 3.503281 2.204586 1.542344 2.186762 2.191351 17 H 4.186445 2.537481 2.186751 2.307266 2.910285 18 H 4.193500 2.532144 2.191352 2.910046 2.324507 19 O 4.384016 2.847454 4.281770 4.680151 5.259786 20 O 2.847195 4.384273 3.842735 4.070209 4.721299 21 C 3.980229 3.980626 4.607802 5.014034 5.501793 22 H 4.854377 4.854724 5.579843 5.864556 6.511773 23 H 4.054415 4.054979 4.801491 5.404946 5.545864 16 17 18 19 20 16 C 0.000000 17 H 1.106034 0.000000 18 H 1.103099 1.762327 0.000000 19 O 3.842743 4.070019 4.721363 0.000000 20 O 4.281648 4.679542 5.259902 2.312317 0.000000 21 C 4.607802 5.013700 5.502002 1.442175 1.442168 22 H 5.579803 5.864146 6.511910 2.059625 2.059618 23 H 4.801598 5.404794 5.546276 2.083836 2.083839 21 22 23 21 C 0.000000 22 H 1.098678 0.000000 23 H 1.098823 1.862346 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202181 1.1368167 1.0364582 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9529620939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106506638405 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=4.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221043 0.000326419 -0.001371275 2 6 -0.022845396 0.004915119 -0.014440954 3 6 -0.022833361 -0.004912079 -0.014438018 4 6 0.000223189 -0.000324432 -0.001370794 5 1 0.003304875 -0.000532685 0.000139001 6 1 0.003305053 0.000533501 0.000139260 7 6 0.015624862 -0.002952159 0.015533935 8 1 0.000152496 0.001617573 0.000130339 9 6 0.015621900 0.002955178 0.015536685 10 1 0.000152868 -0.001616487 0.000130838 11 1 -0.001267376 -0.000256459 -0.000714412 12 1 -0.001268568 0.000256719 -0.000714856 13 6 -0.005534813 -0.000099902 0.000653492 14 1 0.001308476 0.000196985 0.000279018 15 1 -0.001703151 0.000219390 0.002025211 16 6 -0.005530264 0.000097063 0.000657045 17 1 0.001310549 -0.000197641 0.000278777 18 1 -0.001702645 -0.000219904 0.002027400 19 8 0.007226845 0.001539069 -0.001375318 20 8 0.007224170 -0.001543075 -0.001376052 21 6 0.006169456 -0.000001836 -0.001361596 22 1 0.000560369 -0.000000246 -0.000291490 23 1 0.000279422 -0.000000111 -0.000076236 ------------------------------------------------------------------- Cartesian Forces: Max 0.022845396 RMS 0.006331767 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 = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003327617 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.60956 # 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 0.625380 -0.670619 1.470018 2 6 0 0.816303 -1.296710 0.108917 3 6 0 0.816122 1.296680 0.109158 4 6 0 0.625226 0.670299 1.470136 5 1 0 0.424248 -1.305899 2.318894 6 1 0 0.423946 1.305384 2.319121 7 6 0 -0.396169 -0.779925 -0.790166 8 1 0 -0.378809 -1.255843 -1.785962 9 6 0 -0.396158 0.779891 -0.790146 10 1 0 -0.378651 1.255820 -1.785935 11 1 0 0.816163 2.401503 0.155489 12 1 0 0.816553 -2.401540 0.155039 13 6 0 2.107991 0.771301 -0.577080 14 1 0 2.150949 1.156243 -1.612404 15 1 0 3.005957 1.163678 -0.070594 16 6 0 2.107962 -0.770982 -0.577463 17 1 0 2.150541 -1.155392 -1.613005 18 1 0 3.006099 -1.163649 -0.071511 19 8 0 -1.693009 -1.155400 -0.257598 20 8 0 -1.693045 1.155402 -0.257734 21 6 0 -2.336515 0.000029 0.315084 22 1 0 -3.380659 -0.000005 -0.027146 23 1 0 -2.188997 0.000088 1.404006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510310 0.000000 3 C 2.399705 2.593390 0.000000 4 C 1.340917 2.399698 1.510316 0.000000 5 H 1.079178 2.244502 3.436555 2.160125 0.000000 6 H 2.160125 3.436545 2.244507 1.079177 2.611283 7 C 2.482729 1.595464 2.567241 2.873215 3.258218 8 H 3.457208 2.240653 3.396280 3.914113 4.182971 9 C 2.873301 2.567226 1.595444 2.482763 3.832716 10 H 3.914137 3.396142 2.240654 3.457253 4.904759 11 H 3.346987 3.698506 1.105794 2.182161 4.310307 12 H 2.182156 1.105792 3.698504 3.346980 2.456949 13 C 2.909962 2.532927 1.554308 2.529800 3.941626 14 H 3.894369 3.280427 2.182948 3.473618 4.949620 15 H 3.377170 3.298533 2.201222 2.878394 4.298102 16 C 2.529881 1.554313 2.532889 2.910061 3.392626 17 H 3.473636 2.182928 3.280119 3.894289 4.296809 18 H 2.878752 2.201242 3.298766 3.377661 3.521395 19 O 2.931654 2.539871 3.527456 3.419423 3.338223 20 O 3.419733 3.527622 2.539781 2.931765 4.144869 21 C 3.249071 3.415303 3.415088 3.248895 3.652740 22 H 4.328922 4.394820 4.394649 4.328773 4.656884 23 H 2.893946 3.520052 3.519732 2.893684 3.061318 6 7 8 9 10 6 H 0.000000 7 C 3.832593 0.000000 8 H 4.904693 1.103816 0.000000 9 C 3.258260 1.559817 2.266311 0.000000 10 H 4.183073 2.266301 2.511663 1.103815 0.000000 11 H 2.456953 3.533483 4.309683 2.234630 2.551332 12 H 4.310299 2.234668 2.551273 3.533489 4.309544 13 C 3.392527 2.953393 3.428540 2.513212 2.807041 14 H 4.296705 3.303428 3.499708 2.702869 2.537499 15 H 3.521023 3.983697 4.500357 3.498490 3.795583 16 C 3.941752 2.513165 2.807061 2.953144 3.428057 17 H 4.949562 2.702549 2.537245 3.302740 3.498665 18 H 4.298693 3.498448 3.795450 3.983608 4.499956 19 O 4.144446 1.451345 2.018194 2.389725 3.142823 20 O 3.338312 2.389742 3.142738 1.451341 2.018196 21 C 3.652432 2.365343 3.134361 2.365313 3.134409 22 H 4.656611 3.177680 3.698873 3.177681 3.698984 23 H 3.060833 2.938884 3.876859 2.938821 3.876846 11 12 13 14 15 11 H 0.000000 12 H 4.803043 0.000000 13 C 2.205229 3.502960 0.000000 14 H 2.541214 4.190738 1.105405 0.000000 15 H 2.525574 4.189890 1.103100 1.763029 0.000000 16 C 3.502945 2.205224 1.542283 2.187955 2.192309 17 H 4.190422 2.541336 2.187944 2.311635 2.913564 18 H 4.190186 2.525432 2.192311 2.913336 2.327327 19 O 4.372430 2.832143 4.273388 4.685638 5.243412 20 O 2.831898 4.372677 3.833718 4.075711 4.702735 21 C 3.966349 3.966735 4.598310 5.018901 5.481316 22 H 4.838792 4.839126 5.569795 5.869296 6.491911 23 H 4.044326 4.044881 4.794119 5.410226 5.524122 16 17 18 19 20 16 C 0.000000 17 H 1.105410 0.000000 18 H 1.103097 1.763023 0.000000 19 O 3.833728 4.075537 4.702798 0.000000 20 O 4.273271 4.685049 5.243532 2.310803 0.000000 21 C 4.598312 5.018585 5.481525 1.441208 1.441201 22 H 5.569759 5.868904 6.492049 2.058205 2.058197 23 H 4.794228 5.410090 5.524532 2.083767 2.083770 21 22 23 21 C 0.000000 22 H 1.098798 0.000000 23 H 1.098869 1.862325 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265122 1.1437077 1.0414760 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4933126053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000464 0.000000 0.000355 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110039917502 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001071436 0.000062119 -0.001397714 2 6 -0.014852485 0.001838218 -0.008219996 3 6 -0.014843351 -0.001835315 -0.008216456 4 6 0.001073835 -0.000060000 -0.001396444 5 1 0.002708939 -0.000295349 0.000029368 6 1 0.002709183 0.000295974 0.000029668 7 6 0.008252154 -0.000750904 0.008411861 8 1 0.000209499 0.001137181 0.000015815 9 6 0.008250850 0.000754517 0.008414153 10 1 0.000209790 -0.001136236 0.000016223 11 1 -0.001076905 -0.000067044 -0.000531596 12 1 -0.001077946 0.000067259 -0.000532013 13 6 -0.005374417 0.000051879 0.001239538 14 1 0.000983473 0.000213096 0.000354819 15 1 -0.001419914 0.000040549 0.001658935 16 6 -0.005370585 -0.000055093 0.001243463 17 1 0.000985348 -0.000213924 0.000354872 18 1 -0.001419725 -0.000040931 0.001661083 19 8 0.006382367 0.000906937 -0.000922328 20 8 0.006379505 -0.000910679 -0.000923185 21 6 0.005422279 -0.000001898 -0.001003981 22 1 0.000492447 -0.000000241 -0.000224390 23 1 0.000304223 -0.000000117 -0.000061694 ------------------------------------------------------------------- Cartesian Forces: Max 0.014852485 RMS 0.003949826 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 = 0.000005909 at pt 28 Maximum DWI gradient std dev = 0.006049202 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86676 # 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 0.627626 -0.670553 1.468193 2 6 0 0.800997 -1.296008 0.101366 3 6 0 0.800826 1.295982 0.101613 4 6 0 0.627476 0.670235 1.468314 5 1 0 0.461605 -1.309926 2.321169 6 1 0 0.461307 1.309419 2.321403 7 6 0 -0.389205 -0.780058 -0.783445 8 1 0 -0.375821 -1.242340 -1.787581 9 6 0 -0.389194 0.780030 -0.783423 10 1 0 -0.375658 1.242331 -1.787546 11 1 0 0.800849 2.401745 0.148854 12 1 0 0.801223 -2.401778 0.148399 13 6 0 2.100983 0.771476 -0.574792 14 1 0 2.163539 1.159764 -1.606995 15 1 0 2.987496 1.163166 -0.047248 16 6 0 2.100958 -0.771162 -0.575168 17 1 0 2.163159 -1.158929 -1.607594 18 1 0 2.987640 -1.163142 -0.048131 19 8 0 -1.687273 -1.154905 -0.258277 20 8 0 -1.687313 1.154904 -0.258414 21 6 0 -2.329868 0.000027 0.314074 22 1 0 -3.373567 -0.000009 -0.029832 23 1 0 -2.183763 0.000086 1.403220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513099 0.000000 3 C 2.401000 2.591990 0.000000 4 C 1.340788 2.400993 1.513103 0.000000 5 H 1.078855 2.245642 3.439805 2.162386 0.000000 6 H 2.162386 3.439796 2.245645 1.078855 2.619344 7 C 2.473017 1.570248 2.551361 2.864858 3.262402 8 H 3.454549 2.226185 3.375889 3.907096 4.193766 9 C 2.864941 2.551340 1.570237 2.473053 3.838003 10 H 3.907114 3.375748 2.226189 3.454591 4.908826 11 H 3.348085 3.698057 1.106771 2.183840 4.313993 12 H 2.183835 1.106770 3.698056 3.348079 2.455283 13 C 2.902415 2.534096 1.556611 2.521062 3.925097 14 H 3.894338 3.287223 2.189722 3.472269 4.942310 15 H 3.350832 3.293995 2.195752 2.847737 4.255081 16 C 2.521142 1.556619 2.534060 2.902515 3.371427 17 H 3.472296 2.189708 3.286932 3.894274 4.284071 18 H 2.848078 2.195771 3.294218 3.351307 3.466408 19 O 2.928149 2.518083 3.510984 3.416185 3.360841 20 O 3.416491 3.511139 2.518007 2.928266 4.165031 21 C 3.244755 3.395182 3.394979 3.244585 3.679229 22 H 4.324726 4.373078 4.372920 4.324582 4.685256 23 H 2.891001 3.504779 3.504468 2.890744 3.091397 6 7 8 9 10 6 H 0.000000 7 C 3.837886 0.000000 8 H 4.908768 1.105519 0.000000 9 C 3.262445 1.560088 2.257984 0.000000 10 H 4.193861 2.257977 2.484672 1.105518 0.000000 11 H 2.455286 3.522681 4.291117 2.217048 2.545202 12 H 4.313985 2.217077 2.545141 3.522681 4.290975 13 C 3.371329 2.941400 3.414801 2.498916 2.797540 14 H 4.283958 3.310234 3.500152 2.709043 2.546947 15 H 3.466054 3.964873 4.486326 3.477180 3.787573 16 C 3.925225 2.498875 2.797568 2.941160 3.414329 17 H 4.942272 2.708750 2.546718 3.309581 3.499146 18 H 4.255656 3.477144 3.787457 3.964793 4.485939 19 O 4.164617 1.449583 2.016512 2.388464 3.131412 20 O 3.360937 2.388476 3.131316 1.449578 2.016513 21 C 3.678931 2.362044 3.127096 2.362016 3.127150 22 H 4.684993 3.175346 3.690467 3.175349 3.690586 23 H 3.090924 2.934377 3.872142 2.934313 3.872131 11 12 13 14 15 11 H 0.000000 12 H 4.803522 0.000000 13 C 2.207213 3.504557 0.000000 14 H 2.546065 4.197844 1.104593 0.000000 15 H 2.520706 4.186513 1.103462 1.764009 0.000000 16 C 3.504544 2.207209 1.542637 2.190218 2.192321 17 H 4.197546 2.546184 2.190207 2.318693 2.916562 18 H 4.186798 2.520568 2.192323 2.916350 2.326309 19 O 4.359617 2.812951 4.261691 4.691001 5.222208 20 O 2.812726 4.359850 3.820772 4.080166 4.679583 21 C 3.949295 3.949664 4.584501 5.022569 5.455072 22 H 4.819346 4.819661 5.555436 5.872994 6.466560 23 H 4.031042 4.031584 4.781905 5.413435 5.495319 16 17 18 19 20 16 C 0.000000 17 H 1.104597 0.000000 18 H 1.103459 1.764005 0.000000 19 O 3.820782 4.080012 4.679642 0.000000 20 O 4.261579 4.690441 5.222331 2.309809 0.000000 21 C 4.584507 5.022278 5.455277 1.440271 1.440264 22 H 5.555402 5.872628 6.466697 2.056589 2.056581 23 H 4.782016 5.413321 5.495720 2.083526 2.083529 21 22 23 21 C 0.000000 22 H 1.098899 0.000000 23 H 1.098901 1.862597 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313756 1.1515894 1.0471500 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0616888313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000579 0.000000 0.000476 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112165647002 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001927293 -0.000131909 -0.000937178 2 6 -0.007466781 -0.000584436 -0.002950070 3 6 -0.007461459 0.000586602 -0.002946893 4 6 0.001929833 0.000133894 -0.000935357 5 1 0.001870756 -0.000003945 -0.000070033 6 1 0.001871115 0.000004322 -0.000069744 7 6 0.002237834 0.000415976 0.001727966 8 1 0.000134630 0.000567371 -0.000119250 9 6 0.002238225 -0.000411760 0.001730497 10 1 0.000134858 -0.000566554 -0.000118896 11 1 -0.000766691 0.000076460 -0.000277659 12 1 -0.000767502 -0.000076317 -0.000277999 13 6 -0.004400276 0.000225866 0.001885938 14 1 0.000550744 0.000161765 0.000394305 15 1 -0.000955444 -0.000121659 0.001075870 16 6 -0.004397251 -0.000229344 0.001890369 17 1 0.000552280 -0.000162701 0.000394793 18 1 -0.000955618 0.000121573 0.001077756 19 8 0.004490498 0.000128344 -0.000434891 20 8 0.004487434 -0.000131407 -0.000435739 21 6 0.004073471 -0.000001803 -0.000471123 22 1 0.000358594 -0.000000216 -0.000097652 23 1 0.000313456 -0.000000121 -0.000035014 ------------------------------------------------------------------- Cartesian Forces: Max 0.007466781 RMS 0.001989006 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 = 0.000003544 at pt 33 Maximum DWI gradient std dev = 0.012510230 at pt 49 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 = 0.25524 NET REACTION COORDINATE UP TO THIS POINT = 4.12200 # 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 0.633494 -0.670650 1.466298 2 6 0 0.787586 -1.298485 0.097222 3 6 0 0.787425 1.298463 0.097476 4 6 0 0.633351 0.670337 1.466423 5 1 0 0.504305 -1.311112 2.324665 6 1 0 0.504020 1.310612 2.324907 7 6 0 -0.387130 -0.779255 -0.784290 8 1 0 -0.373747 -1.233338 -1.793091 9 6 0 -0.387118 0.779237 -0.784261 10 1 0 -0.373579 1.233353 -1.793044 11 1 0 0.782461 2.404602 0.143897 12 1 0 0.782814 -2.404633 0.143433 13 6 0 2.091558 0.772074 -0.569242 14 1 0 2.174067 1.163713 -1.597868 15 1 0 2.968657 1.159697 -0.022134 16 6 0 2.091541 -0.771769 -0.569606 17 1 0 2.173729 -1.162909 -1.598452 18 1 0 2.968800 -1.159674 -0.022961 19 8 0 -1.680989 -1.155254 -0.258856 20 8 0 -1.681035 1.155248 -0.258995 21 6 0 -2.321408 0.000022 0.313723 22 1 0 -3.365234 -0.000015 -0.029951 23 1 0 -2.174017 0.000083 1.402736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514030 0.000000 3 C 2.403076 2.596948 0.000000 4 C 1.340988 2.403073 1.514033 0.000000 5 H 1.078738 2.245419 3.442442 2.163186 0.000000 6 H 2.163186 3.442437 2.245421 1.078737 2.621724 7 C 2.473584 1.557762 2.544407 2.865032 3.277671 8 H 3.457567 2.219510 3.366390 3.906745 4.211049 9 C 2.865107 2.544380 1.557757 2.473620 3.850923 10 H 3.906755 3.366246 2.219513 3.457603 4.919401 11 H 3.350837 3.703385 1.107124 2.186088 4.317366 12 H 2.186084 1.107123 3.703384 3.350833 2.455835 13 C 2.889780 2.536087 1.556394 2.506123 3.903042 14 H 3.889392 3.295161 2.194340 3.465127 4.929415 15 H 3.319426 3.288462 2.188912 2.812282 4.205401 16 C 2.506198 1.556402 2.536055 2.889879 3.344699 17 H 3.465160 2.194330 3.294900 3.889346 4.266121 18 H 2.812595 2.188929 3.288669 3.319869 3.407054 19 O 2.927086 2.498233 3.498682 3.415486 3.387386 20 O 3.415785 3.498826 2.498175 2.927215 4.187354 21 C 3.241864 3.376217 3.376027 3.241704 3.707777 22 H 4.321844 4.352942 4.352799 4.321711 4.715561 23 H 2.887221 3.487368 3.487067 2.886973 3.121313 6 7 8 9 10 6 H 0.000000 7 C 3.850818 0.000000 8 H 4.919356 1.106368 0.000000 9 C 3.277715 1.558492 2.251306 0.000000 10 H 4.211137 2.251301 2.466691 1.106367 0.000000 11 H 2.455840 3.516592 4.280578 2.207080 2.541652 12 H 4.317360 2.207101 2.541591 3.516587 4.280435 13 C 3.344608 2.932024 3.405468 2.487995 2.790586 14 H 4.266006 3.316137 3.503616 2.714673 2.556060 15 H 3.406731 3.949902 4.476000 3.462198 3.783132 16 C 3.903171 2.487962 2.790628 2.931799 3.405015 17 H 4.929400 2.714416 2.555872 3.315536 3.502672 18 H 4.205941 3.462169 3.783042 3.949828 4.475631 19 O 4.186955 1.446211 2.017140 2.385877 3.125459 20 O 3.387500 2.385880 3.125347 1.446205 2.017139 21 C 3.707500 2.356764 3.123016 2.356740 3.123078 22 H 4.715318 3.169439 3.684934 3.169447 3.685064 23 H 3.120861 2.929747 3.869833 2.929684 3.869825 11 12 13 14 15 11 H 0.000000 12 H 4.809235 0.000000 13 C 2.210759 3.508872 0.000000 14 H 2.551494 4.207233 1.103748 0.000000 15 H 2.521272 4.184468 1.104030 1.764746 0.000000 16 C 3.508862 2.210754 1.543843 2.193222 2.190804 17 H 4.206964 2.551605 2.193213 2.326622 2.917394 18 H 4.184733 2.521140 2.190806 2.917201 2.319372 19 O 4.347801 2.791614 4.247711 4.693828 5.199447 20 O 2.791419 4.348017 3.804673 4.080989 4.655724 21 C 3.929994 3.930338 4.566177 5.021719 5.426089 22 H 4.797476 4.797764 5.537467 5.873371 6.439190 23 H 4.013372 4.013894 4.762332 5.409575 5.460958 16 17 18 19 20 16 C 0.000000 17 H 1.103752 0.000000 18 H 1.104027 1.764743 0.000000 19 O 3.804682 4.080861 4.655771 0.000000 20 O 4.247611 4.693315 5.199572 2.310502 0.000000 21 C 4.566186 5.021462 5.426284 1.439669 1.439663 22 H 5.537438 5.873042 6.439320 2.055153 2.055145 23 H 4.762444 5.409490 5.461339 2.082971 2.082976 21 22 23 21 C 0.000000 22 H 1.098947 0.000000 23 H 1.098942 1.863220 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322304 1.1593628 1.0526105 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5224422134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000621 0.000000 0.000614 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113277486910 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002083497 -0.000168021 -0.000249217 2 6 -0.003207828 -0.000957925 -0.000594570 3 6 -0.003205223 0.000959045 -0.000592461 4 6 0.002085954 0.000169377 -0.000247612 5 1 0.000988753 0.000160020 -0.000141238 6 1 0.000989201 -0.000159900 -0.000141091 7 6 -0.000043819 0.000205107 -0.001412082 8 1 0.000016774 0.000114462 -0.000151528 9 6 -0.000043466 -0.000201126 -0.001409520 10 1 0.000016883 -0.000113780 -0.000151228 11 1 -0.000421964 0.000071687 -0.000071317 12 1 -0.000422518 -0.000071597 -0.000071528 13 6 -0.002527736 0.000247805 0.001958690 14 1 0.000176953 0.000044055 0.000315611 15 1 -0.000452203 -0.000117331 0.000481520 16 6 -0.002525360 -0.000251031 0.001963421 17 1 0.000178090 -0.000044891 0.000316515 18 1 -0.000452622 0.000117584 0.000482900 19 8 0.001964232 -0.000289961 -0.000237863 20 8 0.001961009 0.000288143 -0.000238141 21 6 0.002375803 -0.000001434 0.000122899 22 1 0.000180662 -0.000000175 0.000068371 23 1 0.000284930 -0.000000113 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003207828 RMS 0.001035987 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 = 0.000000572 at pt 24 Maximum DWI gradient std dev = 0.022106027 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37518 # 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 0.642740 -0.670758 1.465335 2 6 0 0.776232 -1.301498 0.095241 3 6 0 0.776082 1.301480 0.095502 4 6 0 0.642610 0.670450 1.465466 5 1 0 0.544316 -1.310144 2.328385 6 1 0 0.544058 1.309649 2.328639 7 6 0 -0.388254 -0.778970 -0.791559 8 1 0 -0.374209 -1.231781 -1.800942 9 6 0 -0.388242 0.778972 -0.791518 10 1 0 -0.374040 1.231833 -1.800876 11 1 0 0.764495 2.407607 0.141595 12 1 0 0.764819 -2.407635 0.141120 13 6 0 2.083031 0.772860 -0.560572 14 1 0 2.180279 1.165369 -1.586960 15 1 0 2.954162 1.156711 -0.000807 16 6 0 2.083025 -0.772568 -0.560910 17 1 0 2.180005 -1.164618 -1.587502 18 1 0 2.954298 -1.156675 -0.001547 19 8 0 -1.677150 -1.156016 -0.260469 20 8 0 -1.677208 1.156005 -0.260606 21 6 0 -2.312389 0.000016 0.315856 22 1 0 -3.358448 -0.000025 -0.020924 23 1 0 -2.156910 0.000075 1.403849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514202 0.000000 3 C 2.404983 2.602978 0.000000 4 C 1.341208 2.404984 1.514204 0.000000 5 H 1.078590 2.245170 3.443844 2.162647 0.000000 6 H 2.162648 3.443843 2.245173 1.078590 2.619793 7 C 2.483592 1.554180 2.543783 2.873614 3.299376 8 H 3.466625 2.218982 3.367058 3.914309 4.230977 9 C 2.873678 2.543756 1.554179 2.483628 3.868832 10 H 3.914310 3.366919 2.218982 3.466657 4.935161 11 H 3.353124 3.709413 1.107147 2.187511 4.318819 12 H 2.187507 1.107147 3.709412 3.353123 2.457079 13 C 2.874504 2.537869 1.554989 2.487998 3.879771 14 H 3.879676 3.299482 2.195671 3.453502 4.912684 15 H 3.291183 3.285634 2.185009 2.780230 4.161473 16 C 2.488062 1.554995 2.537844 2.874595 3.317323 17 H 3.453533 2.195664 3.299264 3.879648 4.246272 18 H 2.780495 2.185020 3.285813 3.291567 3.355614 19 O 2.931853 2.483299 3.490609 3.419958 3.414796 20 O 3.420248 3.490747 2.483266 2.932003 4.209505 21 C 3.240992 3.358896 3.358723 3.240849 3.731964 22 H 4.320689 4.336231 4.336106 4.320573 4.739961 23 H 2.879555 3.465525 3.465237 2.879324 3.141347 6 7 8 9 10 6 H 0.000000 7 C 3.868743 0.000000 8 H 4.935131 1.106385 0.000000 9 C 3.299421 1.557942 2.249947 0.000000 10 H 4.231058 2.249944 2.463614 1.106385 0.000000 11 H 2.457085 3.514809 4.279631 2.202716 2.540059 12 H 4.318816 2.202729 2.540004 3.514801 4.279494 13 C 3.317247 2.927248 3.405162 2.482049 2.790378 14 H 4.246169 3.318204 3.509633 2.716493 2.564122 15 H 3.355341 3.942574 4.474754 3.455369 3.784550 16 C 3.879889 2.482027 2.790439 2.927049 3.404748 17 H 4.912686 2.716285 2.563996 3.317684 3.508796 18 H 4.161944 3.455348 3.784497 3.942506 4.474414 19 O 4.209126 1.444117 2.019023 2.384842 3.126143 20 O 3.414940 2.384836 3.126014 1.444111 2.019017 21 C 3.731718 2.352761 3.123251 2.352741 3.123319 22 H 4.739751 3.165863 3.686648 3.165877 3.686786 23 H 3.140931 2.924872 3.868614 2.924808 3.868606 11 12 13 14 15 11 H 0.000000 12 H 4.815242 0.000000 13 C 2.214492 3.513631 0.000000 14 H 2.556462 4.213804 1.103173 0.000000 15 H 2.525799 4.185442 1.104331 1.764893 0.000000 16 C 3.513623 2.214487 1.545428 2.194957 2.189683 17 H 4.213577 2.556555 2.194951 2.329987 2.916416 18 H 4.185669 2.525682 2.189685 2.916252 2.313385 19 O 4.338513 2.773272 4.236695 4.693417 5.183162 20 O 2.773119 4.338711 3.791594 4.079156 4.638651 21 C 3.910764 3.911077 4.548091 5.016255 5.401368 22 H 4.777213 4.777465 5.522524 5.872658 6.417748 23 H 3.990501 3.990996 4.736375 5.395744 5.425303 16 17 18 19 20 16 C 0.000000 17 H 1.103177 0.000000 18 H 1.104329 1.764893 0.000000 19 O 3.791597 4.079060 4.638679 0.000000 20 O 4.236618 4.692978 5.183285 2.312021 0.000000 21 C 4.548105 5.016049 5.401543 1.439475 1.439470 22 H 5.522502 5.872385 6.417863 2.054376 2.054366 23 H 4.736486 5.395695 5.425647 2.082467 2.082474 21 22 23 21 C 0.000000 22 H 1.098936 0.000000 23 H 1.099046 1.863779 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299669 1.1648977 1.0565584 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7791086117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000579 0.000000 0.000714 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113819925892 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001127465 -0.000106595 0.000067604 2 6 -0.001187937 -0.000246670 -0.000123041 3 6 -0.001186618 0.000247066 -0.000122161 4 6 0.001129454 0.000107106 0.000068311 5 1 0.000396533 0.000115929 -0.000148300 6 1 0.000396936 -0.000115994 -0.000148372 7 6 -0.000225340 0.000019969 -0.000970269 8 1 -0.000011423 -0.000005494 -0.000073039 9 6 -0.000225864 -0.000017075 -0.000968541 10 1 -0.000011490 0.000005953 -0.000072829 11 1 -0.000163575 0.000002628 -0.000011360 12 1 -0.000163924 -0.000002539 -0.000011465 13 6 -0.000761585 0.000107534 0.001072784 14 1 0.000053169 -0.000008706 0.000153508 15 1 -0.000149687 -0.000027499 0.000168924 16 6 -0.000759673 -0.000109824 0.001077046 17 1 0.000053979 0.000008126 0.000154476 18 1 -0.000150128 0.000027879 0.000169855 19 8 0.000224614 -0.000046155 -0.000501572 20 8 0.000221985 0.000045530 -0.000500587 21 6 0.001098861 -0.000000943 0.000535353 22 1 0.000065748 -0.000000127 0.000173597 23 1 0.000228500 -0.000000100 0.000010079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187937 RMS 0.000447512 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 = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032132750 at pt 49 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 = 0.25506 NET REACTION COORDINATE UP TO THIS POINT = 4.63024 # 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 0.650884 -0.670804 1.465492 2 6 0 0.768360 -1.302397 0.094179 3 6 0 0.768227 1.302384 0.094443 4 6 0 0.650778 0.670500 1.465625 5 1 0 0.574098 -1.309776 2.330777 6 1 0 0.573892 1.309288 2.331038 7 6 0 -0.390344 -0.778965 -0.798077 8 1 0 -0.374317 -1.232658 -1.806910 9 6 0 -0.390343 0.779001 -0.798017 10 1 0 -0.374174 1.232772 -1.806813 11 1 0 0.752036 2.408460 0.140273 12 1 0 0.752312 -2.408484 0.139788 13 6 0 2.079109 0.773333 -0.552102 14 1 0 2.186399 1.165662 -1.577196 15 1 0 2.945474 1.155936 0.016118 16 6 0 2.079125 -0.773064 -0.552379 17 1 0 2.186252 -1.165016 -1.577637 18 1 0 2.945595 -1.155854 0.015554 19 8 0 -1.679407 -1.154959 -0.267814 20 8 0 -1.679484 1.154944 -0.267925 21 6 0 -2.300926 0.000003 0.326020 22 1 0 -3.354868 -0.000042 0.014647 23 1 0 -2.118338 0.000053 1.410137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514334 0.000000 3 C 2.405621 2.604781 0.000000 4 C 1.341304 2.405621 1.514335 0.000000 5 H 1.078378 2.245030 3.444162 2.162374 0.000000 6 H 2.162374 3.444161 2.245032 1.078378 2.619064 7 C 2.493912 1.553286 2.543795 2.882574 3.316871 8 H 3.474958 2.219170 3.368529 3.922030 4.245691 9 C 2.882631 2.543781 1.553287 2.493949 3.883618 10 H 3.922031 3.368418 2.219167 3.474986 4.948072 11 H 3.353849 3.711180 1.107144 2.187994 4.319172 12 H 2.187992 1.107144 3.711180 3.353848 2.457509 13 C 2.862873 2.538582 1.554454 2.474252 3.862045 14 H 3.871480 3.300855 2.196425 3.444137 4.898934 15 H 3.271514 3.284710 2.183572 2.757235 4.130472 16 C 2.474294 1.554457 2.538567 2.862934 3.296324 17 H 3.444159 2.196420 3.300714 3.871465 4.230330 18 H 2.757407 2.183578 3.284827 3.271767 3.317823 19 O 2.944318 2.478777 3.487215 3.430287 3.443098 20 O 3.430555 3.487347 2.478778 2.944488 4.231635 21 C 3.234434 3.342232 3.342084 3.234320 3.741703 22 H 4.312879 4.324750 4.324649 4.312791 4.745170 23 H 2.849861 3.429452 3.429194 2.849664 3.132482 6 7 8 9 10 6 H 0.000000 7 C 3.883543 0.000000 8 H 4.948050 1.106272 0.000000 9 C 3.316916 1.557967 2.250532 0.000000 10 H 4.245762 2.250533 2.465430 1.106273 0.000000 11 H 2.457512 3.513576 4.279946 2.200126 2.538058 12 H 4.319171 2.200133 2.538010 3.513574 4.279834 13 C 3.296273 2.927171 3.408495 2.481673 2.793560 14 H 4.230260 3.320874 3.515959 2.719601 2.571723 15 H 3.317645 3.941375 4.477702 3.454355 3.788013 16 C 3.862125 2.481669 2.793645 2.927032 3.408175 17 H 4.898941 2.719484 2.571702 3.320520 3.515350 18 H 4.130782 3.454350 3.788019 3.941325 4.477434 19 O 4.231299 1.443687 2.019434 2.383904 3.126245 20 O 3.443274 2.383894 3.126113 1.443681 2.019423 21 C 3.741511 2.349619 3.127406 2.349600 3.127470 22 H 4.745015 3.171064 3.704200 3.171078 3.704333 23 H 3.132133 2.910162 3.861422 2.910097 3.861408 11 12 13 14 15 11 H 0.000000 12 H 4.816945 0.000000 13 C 2.216788 3.516115 0.000000 14 H 2.559619 4.216534 1.102838 0.000000 15 H 2.528913 4.186925 1.104467 1.764919 0.000000 16 C 3.516110 2.216783 1.546397 2.195545 2.189701 17 H 4.216388 2.559677 2.195541 2.330678 2.916040 18 H 4.187074 2.528836 2.189702 2.915933 2.311789 19 O 4.333174 2.765994 4.233859 4.695126 5.177873 20 O 2.765903 4.333346 3.788589 4.081588 4.633672 21 C 3.893038 3.893297 4.533634 5.011694 5.381164 22 H 4.762702 4.762897 5.517918 5.882046 6.405513 23 H 3.956264 3.956699 4.697542 5.367827 5.377875 16 17 18 19 20 16 C 0.000000 17 H 1.102840 0.000000 18 H 1.104466 1.764920 0.000000 19 O 3.788585 4.081550 4.633674 0.000000 20 O 4.233825 4.694835 5.177983 2.309903 0.000000 21 C 4.533659 5.011581 5.381299 1.439744 1.439739 22 H 5.517913 5.881883 6.405602 2.054456 2.054447 23 H 4.697646 5.367837 5.378141 2.083802 2.083809 21 22 23 21 C 0.000000 22 H 1.098975 0.000000 23 H 1.099385 1.864510 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281893 1.1668906 1.0586512 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8796006489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000819 0.000000 0.001003 Rot= 1.000000 0.000000 -0.000157 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008047502 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.95D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105296 -0.000051734 0.000076886 2 6 -0.000133965 0.000002082 0.000036197 3 6 -0.000133544 -0.000001909 0.000036245 4 6 0.000106291 0.000052245 0.000076882 5 1 0.000052028 0.000052885 -0.000091546 6 1 0.000052240 -0.000053020 -0.000091795 7 6 -0.000049309 -0.000006095 -0.000129787 8 1 0.000007317 -0.000000416 -0.000007851 9 6 -0.000049899 0.000007311 -0.000129057 10 1 0.000007170 0.000000602 -0.000007759 11 1 -0.000016105 -0.000010147 0.000003673 12 1 -0.000016251 0.000010256 0.000003675 13 6 -0.000030216 0.000020298 0.000180139 14 1 0.000009874 -0.000005772 0.000041672 15 1 -0.000026790 -0.000004935 0.000016098 16 6 -0.000029101 -0.000021593 0.000182739 17 1 0.000010260 0.000005546 0.000042550 18 1 -0.000027302 0.000005293 0.000016426 19 8 -0.000303676 0.000196565 -0.000398304 20 8 -0.000304156 -0.000196676 -0.000395844 21 6 0.000459893 -0.000000613 0.000509613 22 1 0.000187751 -0.000000069 0.000187932 23 1 0.000122194 -0.000000106 -0.000158784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509613 RMS 0.000141371 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 = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.087621040 at pt 39 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 = 0.24033 NET REACTION COORDINATE UP TO THIS POINT = 4.87057 # 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 0.649349 -0.670810 1.465549 2 6 0 0.765547 -1.302375 0.094105 3 6 0 0.765445 1.302376 0.094345 4 6 0 0.649280 0.670545 1.465670 5 1 0 0.575940 -1.309782 2.330889 6 1 0 0.575807 1.309352 2.331127 7 6 0 -0.390639 -0.779280 -0.801612 8 1 0 -0.372240 -1.233458 -1.810022 9 6 0 -0.390658 0.779352 -0.801524 10 1 0 -0.372186 1.233646 -1.809880 11 1 0 0.748651 2.408435 0.140198 12 1 0 0.748853 -2.408444 0.139752 13 6 0 2.078401 0.773390 -0.548173 14 1 0 2.189098 1.165635 -1.572843 15 1 0 2.942879 1.155957 0.022910 16 6 0 2.078439 -0.773161 -0.548359 17 1 0 2.189092 -1.165150 -1.573133 18 1 0 2.942971 -1.155822 0.022577 19 8 0 -1.683253 -1.152354 -0.277033 20 8 0 -1.683327 1.152331 -0.277023 21 6 0 -2.285170 -0.000030 0.342830 22 1 0 -3.349329 -0.000059 0.068679 23 1 0 -2.064187 -0.000033 1.420112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 C 2.405648 2.604751 0.000000 4 C 1.341355 2.405644 1.514344 0.000000 5 H 1.078187 2.244818 3.444040 2.162332 0.000000 6 H 2.162331 3.444036 2.244817 1.078187 2.619135 7 C 2.496671 1.553289 2.544123 2.885134 3.320884 8 H 3.477008 2.219236 3.369183 3.924142 4.248766 9 C 2.885170 2.544121 1.553290 2.496694 3.887262 10 H 3.924147 3.369125 2.219234 3.477026 4.951155 11 H 3.353828 3.711135 1.107136 2.187924 4.319038 12 H 2.187924 1.107136 3.711135 3.353826 2.457241 13 C 2.860591 2.538683 1.554513 2.471544 3.858237 14 H 3.869778 3.300952 2.196589 3.442197 4.895824 15 H 3.267807 3.284698 2.183520 2.752777 4.124202 16 C 2.471558 1.554514 2.538675 2.860611 3.291738 17 H 3.442204 2.196587 3.300899 3.869770 4.226649 18 H 2.752836 2.183522 3.284739 3.267897 3.309810 19 O 2.951188 2.481305 3.487083 3.435213 3.453982 20 O 3.435371 3.487163 2.481312 2.951297 4.238808 21 C 3.212763 3.326385 3.326298 3.212700 3.722066 22 H 4.288424 4.316119 4.316059 4.288376 4.716005 23 H 2.795583 3.385526 3.385372 2.795470 3.084676 6 7 8 9 10 6 H 0.000000 7 C 3.887217 0.000000 8 H 4.951140 1.106122 0.000000 9 C 3.320912 1.558632 2.251402 0.000000 10 H 4.248807 2.251403 2.467104 1.106123 0.000000 11 H 2.457239 3.513760 4.280553 2.199722 2.537560 12 H 4.319037 2.199724 2.537530 3.513763 4.280493 13 C 3.291719 2.927657 3.409596 2.482031 2.794480 14 H 4.226623 3.321526 3.517435 2.720163 2.573128 15 H 3.309747 3.941741 4.478723 3.454561 3.788774 16 C 3.858264 2.482040 2.794547 2.927597 3.409438 17 H 4.895824 2.720139 2.573170 3.321382 3.517161 18 H 4.124312 3.454567 3.788809 3.941716 4.478585 19 O 4.238614 1.444029 2.018759 2.382726 3.124343 20 O 3.454097 2.382720 3.124264 1.444025 2.018751 21 C 3.721961 2.346534 3.132956 2.346520 3.132990 22 H 4.715922 3.180949 3.730127 3.180954 3.730201 23 H 3.084478 2.888606 3.849388 2.888564 3.849374 11 12 13 14 15 11 H 0.000000 12 H 4.816879 0.000000 13 C 2.217084 3.516392 0.000000 14 H 2.560068 4.216791 1.102750 0.000000 15 H 2.529248 4.187166 1.104452 1.764853 0.000000 16 C 3.516389 2.217081 1.546551 2.195618 2.189772 17 H 4.216738 2.560087 2.195617 2.330785 2.916005 18 H 4.187219 2.529218 2.189771 2.915965 2.311779 19 O 4.332142 2.768864 4.234626 4.695456 5.178742 20 O 2.768824 4.332242 3.790477 4.083504 4.635920 21 C 3.878896 3.879045 4.520268 5.004763 5.363875 22 H 4.753882 4.753994 5.517154 5.893014 6.397683 23 H 3.918029 3.918285 4.651168 5.329821 5.325335 16 17 18 19 20 16 C 0.000000 17 H 1.102751 0.000000 18 H 1.104452 1.764854 0.000000 19 O 3.790479 4.083516 4.635917 0.000000 20 O 4.234622 4.695343 5.178799 2.304685 0.000000 21 C 4.520291 5.004741 5.363942 1.440272 1.440267 22 H 5.517163 5.892970 6.397730 2.055020 2.055013 23 H 4.651231 5.329859 5.325465 2.086446 2.086447 21 22 23 21 C 0.000000 22 H 1.098906 0.000000 23 H 1.099713 1.864929 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267751 1.1684880 1.0611234 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9868343864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\jr3915\Desktop\TS lab\Exercise 2\IRC PM6 endo_Initial product_frozen_TS.chk" B after Tr= 0.000699 -0.000001 0.000952 Rot= 1.000000 0.000001 -0.000211 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056246300 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016878 -0.000007722 -0.000003195 2 6 -0.000014745 -0.000001296 -0.000009702 3 6 -0.000014438 0.000001480 -0.000009934 4 6 -0.000016558 0.000008390 -0.000003332 5 1 -0.000001867 0.000000810 -0.000002517 6 1 -0.000001808 -0.000000779 -0.000002594 7 6 -0.000032596 -0.000007708 -0.000036658 8 1 0.000004171 0.000003714 -0.000000888 9 6 -0.000032573 0.000007778 -0.000036312 10 1 0.000004056 -0.000003618 -0.000000918 11 1 -0.000000611 -0.000000596 -0.000000596 12 1 -0.000000678 0.000000641 -0.000000548 13 6 0.000000717 0.000001344 0.000022060 14 1 0.000000966 -0.000000876 0.000004976 15 1 -0.000003511 -0.000000691 0.000001684 16 6 0.000000782 -0.000001924 0.000022736 17 1 0.000000994 0.000000823 0.000005283 18 1 -0.000003741 0.000000785 0.000001695 19 8 -0.000127209 0.000216906 0.000143174 20 8 -0.000126674 -0.000215961 0.000144542 21 6 0.000052648 -0.000001142 0.000038426 22 1 0.000385068 -0.000000170 0.000095931 23 1 -0.000055513 -0.000000187 -0.000373313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385068 RMS 0.000083311 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 = 0.000000815 at pt 21 Maximum DWI gradient std dev = 0.424738247 at pt 139 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 = 0.25112 NET REACTION COORDINATE UP TO THIS POINT = 5.12169 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000347 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -5.12169 2 -0.10785 -4.87057 3 -0.10766 -4.63024 4 -0.10712 -4.37518 5 -0.10601 -4.12200 6 -0.10388 -3.86676 7 -0.10035 -3.60956 8 -0.09538 -3.35189 9 -0.08914 -3.09410 10 -0.08183 -2.83627 11 -0.07368 -2.57842 12 -0.06490 -2.32058 13 -0.05569 -2.06273 14 -0.04625 -1.80489 15 -0.03680 -1.54705 16 -0.02757 -1.28921 17 -0.01888 -1.03138 18 -0.01116 -0.77355 19 -0.00504 -0.51571 20 -0.00121 -0.25788 21 0.00000 0.00000 22 -0.00096 0.25778 23 -0.00328 0.51554 24 -0.00631 0.77331 25 -0.00962 1.03110 26 -0.01299 1.28890 27 -0.01627 1.54671 28 -0.01940 1.80454 29 -0.02235 2.06237 30 -0.02508 2.32022 31 -0.02760 2.57807 32 -0.02991 2.83593 33 -0.03201 3.09379 34 -0.03392 3.35165 35 -0.03565 3.60952 36 -0.03721 3.86738 37 -0.03860 4.12523 38 -0.03986 4.38308 39 -0.04098 4.64093 40 -0.04198 4.89877 41 -0.04288 5.15661 42 -0.04368 5.41444 43 -0.04440 5.67228 44 -0.04505 5.93012 45 -0.04563 6.18796 46 -0.04615 6.44581 47 -0.04661 6.70367 48 -0.04704 6.96153 49 -0.04741 7.21940 50 -0.04776 7.47728 51 -0.04806 7.73516 52 -0.04833 7.99304 53 -0.04858 8.25092 54 -0.04880 8.50881 55 -0.04899 8.76669 56 -0.04916 9.02458 57 -0.04931 9.28247 58 -0.04945 9.54035 59 -0.04956 9.79824 60 -0.04966 10.05613 61 -0.04975 10.31402 62 -0.04983 10.57191 63 -0.04989 10.82980 64 -0.04994 11.08770 65 -0.04999 11.34558 66 -0.05003 11.60345 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649349 -0.670810 1.465549 2 6 0 0.765547 -1.302375 0.094105 3 6 0 0.765445 1.302376 0.094345 4 6 0 0.649280 0.670545 1.465670 5 1 0 0.575940 -1.309782 2.330889 6 1 0 0.575807 1.309352 2.331127 7 6 0 -0.390639 -0.779280 -0.801612 8 1 0 -0.372240 -1.233458 -1.810022 9 6 0 -0.390658 0.779352 -0.801524 10 1 0 -0.372186 1.233646 -1.809880 11 1 0 0.748651 2.408435 0.140198 12 1 0 0.748853 -2.408444 0.139752 13 6 0 2.078401 0.773390 -0.548173 14 1 0 2.189098 1.165635 -1.572843 15 1 0 2.942879 1.155957 0.022910 16 6 0 2.078439 -0.773161 -0.548359 17 1 0 2.189092 -1.165150 -1.573133 18 1 0 2.942971 -1.155822 0.022577 19 8 0 -1.683253 -1.152354 -0.277033 20 8 0 -1.683327 1.152331 -0.277023 21 6 0 -2.285170 -0.000030 0.342830 22 1 0 -3.349329 -0.000059 0.068679 23 1 0 -2.064187 -0.000033 1.420112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 C 2.405648 2.604751 0.000000 4 C 1.341355 2.405644 1.514344 0.000000 5 H 1.078187 2.244818 3.444040 2.162332 0.000000 6 H 2.162331 3.444036 2.244817 1.078187 2.619135 7 C 2.496671 1.553289 2.544123 2.885134 3.320884 8 H 3.477008 2.219236 3.369183 3.924142 4.248766 9 C 2.885170 2.544121 1.553290 2.496694 3.887262 10 H 3.924147 3.369125 2.219234 3.477026 4.951155 11 H 3.353828 3.711135 1.107136 2.187924 4.319038 12 H 2.187924 1.107136 3.711135 3.353826 2.457241 13 C 2.860591 2.538683 1.554513 2.471544 3.858237 14 H 3.869778 3.300952 2.196589 3.442197 4.895824 15 H 3.267807 3.284698 2.183520 2.752777 4.124202 16 C 2.471558 1.554514 2.538675 2.860611 3.291738 17 H 3.442204 2.196587 3.300899 3.869770 4.226649 18 H 2.752836 2.183522 3.284739 3.267897 3.309810 19 O 2.951188 2.481305 3.487083 3.435213 3.453982 20 O 3.435371 3.487163 2.481312 2.951297 4.238808 21 C 3.212763 3.326385 3.326298 3.212700 3.722066 22 H 4.288424 4.316119 4.316059 4.288376 4.716005 23 H 2.795583 3.385526 3.385372 2.795470 3.084676 6 7 8 9 10 6 H 0.000000 7 C 3.887217 0.000000 8 H 4.951140 1.106122 0.000000 9 C 3.320912 1.558632 2.251402 0.000000 10 H 4.248807 2.251403 2.467104 1.106123 0.000000 11 H 2.457239 3.513760 4.280553 2.199722 2.537560 12 H 4.319037 2.199724 2.537530 3.513763 4.280493 13 C 3.291719 2.927657 3.409596 2.482031 2.794480 14 H 4.226623 3.321526 3.517435 2.720163 2.573128 15 H 3.309747 3.941741 4.478723 3.454561 3.788774 16 C 3.858264 2.482040 2.794547 2.927597 3.409438 17 H 4.895824 2.720139 2.573170 3.321382 3.517161 18 H 4.124312 3.454567 3.788809 3.941716 4.478585 19 O 4.238614 1.444029 2.018759 2.382726 3.124343 20 O 3.454097 2.382720 3.124264 1.444025 2.018751 21 C 3.721961 2.346534 3.132956 2.346520 3.132990 22 H 4.715922 3.180949 3.730127 3.180954 3.730201 23 H 3.084478 2.888606 3.849388 2.888564 3.849374 11 12 13 14 15 11 H 0.000000 12 H 4.816879 0.000000 13 C 2.217084 3.516392 0.000000 14 H 2.560068 4.216791 1.102750 0.000000 15 H 2.529248 4.187166 1.104452 1.764853 0.000000 16 C 3.516389 2.217081 1.546551 2.195618 2.189772 17 H 4.216738 2.560087 2.195617 2.330785 2.916005 18 H 4.187219 2.529218 2.189771 2.915965 2.311779 19 O 4.332142 2.768864 4.234626 4.695456 5.178742 20 O 2.768824 4.332242 3.790477 4.083504 4.635920 21 C 3.878896 3.879045 4.520268 5.004763 5.363875 22 H 4.753882 4.753994 5.517154 5.893014 6.397683 23 H 3.918029 3.918285 4.651168 5.329821 5.325335 16 17 18 19 20 16 C 0.000000 17 H 1.102751 0.000000 18 H 1.104452 1.764854 0.000000 19 O 3.790479 4.083516 4.635917 0.000000 20 O 4.234622 4.695343 5.178799 2.304685 0.000000 21 C 4.520291 5.004741 5.363942 1.440272 1.440267 22 H 5.517163 5.892970 6.397730 2.055020 2.055013 23 H 4.651231 5.329859 5.325465 2.086446 2.086447 21 22 23 21 C 0.000000 22 H 1.098906 0.000000 23 H 1.099713 1.864929 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267751 1.1684880 1.0611234 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16086 -1.10565 -1.04402 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63754 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38061 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159074 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122499 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122498 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159092 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854599 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854599 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899104 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862712 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899107 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862709 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858973 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858974 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271160 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858613 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271160 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483934 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483927 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773284 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865747 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.883921 Mulliken charges: 1 1 C -0.159074 2 C -0.122499 3 C -0.122498 4 C -0.159092 5 H 0.145401 6 H 0.145401 7 C 0.100896 8 H 0.137288 9 C 0.100893 10 H 0.137291 11 H 0.141027 12 H 0.141026 13 C -0.271160 14 H 0.132150 15 H 0.141387 16 C -0.271160 17 H 0.132150 18 H 0.141386 19 O -0.483934 20 O -0.483927 21 C 0.226716 22 H 0.134253 23 H 0.116079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013674 2 C 0.018527 3 C 0.018529 4 C -0.013691 7 C 0.238183 9 C 0.238184 13 C 0.002377 16 C 0.002376 19 O -0.483934 20 O -0.483927 21 C 0.477048 APT charges: 1 1 C -0.159074 2 C -0.122499 3 C -0.122498 4 C -0.159092 5 H 0.145401 6 H 0.145401 7 C 0.100896 8 H 0.137288 9 C 0.100893 10 H 0.137291 11 H 0.141027 12 H 0.141026 13 C -0.271160 14 H 0.132150 15 H 0.141387 16 C -0.271160 17 H 0.132150 18 H 0.141386 19 O -0.483934 20 O -0.483927 21 C 0.226716 22 H 0.134253 23 H 0.116079 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013674 2 C 0.018527 3 C 0.018529 4 C -0.013691 7 C 0.238183 9 C 0.238184 13 C 0.002377 16 C 0.002376 19 O -0.483934 20 O -0.483927 21 C 0.477048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2725 Y= 0.0001 Z= -0.0533 Tot= 2.2731 N-N= 3.879868343864D+02 E-N=-6.995759225381D+02 KE=-3.767437895551D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 -0.001 61.820 -5.063 0.001 43.105 This type of calculation cannot be archived. WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 3 minutes 4.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 09:42:29 2018.