Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6864. 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 28-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc. 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 -2.40396 -0.00015 0.32814 C -0.62248 -0.69953 -0.95594 C -0.62251 0.69982 -0.95571 H -2.23758 -0.0003 1.41332 H -0.29529 1.4146 -1.68638 H -3.44954 -0.00018 -0.00429 O -1.74931 1.16422 -0.24374 O -1.74914 -1.16429 -0.24406 H -0.29496 -1.41417 -1.68658 C 0.99079 -1.35674 0.29088 H 0.83654 -2.43013 0.18865 C 0.99039 1.35666 0.29113 H 0.83598 2.43007 0.18924 C 2.08106 -0.77108 -0.57439 H 2.01837 -1.15662 -1.60879 C 2.08092 0.77148 -0.57415 H 2.01835 1.15734 -1.60844 C 0.60044 -0.70419 1.45246 H 0.13872 -1.24974 2.27015 C 0.60026 0.70376 1.45263 H 0.13843 1.24903 2.27044 H 3.05444 1.13713 -0.18232 H 3.05472 -1.13668 -0.18287 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 -2.403962 -0.000150 0.328144 2 6 0 -0.622481 -0.699532 -0.955944 3 6 0 -0.622505 0.699819 -0.955708 4 1 0 -2.237575 -0.000302 1.413320 5 1 0 -0.295294 1.414599 -1.686376 6 1 0 -3.449537 -0.000180 -0.004293 7 8 0 -1.749312 1.164217 -0.243739 8 8 0 -1.749144 -1.164285 -0.244060 9 1 0 -0.294961 -1.414174 -1.686582 10 6 0 0.990792 -1.356743 0.290877 11 1 0 0.836537 -2.430126 0.188653 12 6 0 0.990386 1.356663 0.291134 13 1 0 0.835981 2.430066 0.189241 14 6 0 2.081064 -0.771079 -0.574394 15 1 0 2.018370 -1.156623 -1.608794 16 6 0 2.080922 0.771479 -0.574150 17 1 0 2.018350 1.157340 -1.608436 18 6 0 0.600437 -0.704186 1.452460 19 1 0 0.138716 -1.249744 2.270149 20 6 0 0.600259 0.703763 1.452625 21 1 0 0.138432 1.249028 2.270442 22 1 0 3.054436 1.137132 -0.182319 23 1 0 3.054722 -1.136678 -0.182872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304711 0.000000 3 C 2.304739 1.399351 0.000000 4 H 1.097858 2.951417 2.951426 0.000000 5 H 3.241340 2.260560 1.073244 3.922055 0.000000 6 H 1.097152 3.063818 3.063870 1.865068 3.844509 7 O 1.453054 2.291407 1.411474 2.083351 2.063507 8 O 1.453071 1.411433 2.291428 2.083346 3.293114 9 H 3.241369 1.073226 2.260626 3.922012 2.828773 10 C 3.655966 2.142228 2.895885 3.677250 3.639215 11 H 4.052786 2.536492 3.637983 4.105365 4.424781 12 C 3.655668 2.895597 2.141839 3.677008 2.359423 13 H 4.052465 3.637711 2.536108 4.105095 2.414311 14 C 4.639436 2.731274 3.101327 4.816196 3.414787 15 H 4.964492 2.758485 3.293496 5.346337 3.459804 16 C 4.639367 3.101295 2.731161 4.816129 2.701306 17 H 4.964571 3.293586 2.758531 5.346405 2.329207 18 C 3.284230 2.701103 3.044025 2.924260 3.891513 19 H 3.434833 3.360034 3.845310 2.818159 4.789695 20 C 3.284097 3.043934 2.700969 2.924133 3.340753 21 H 3.434637 3.845184 3.359866 2.817959 3.983960 22 H 5.598937 4.182290 3.782759 5.643155 3.682372 23 H 5.599113 3.782930 4.182343 5.643367 4.471258 6 7 8 9 10 6 H 0.000000 7 O 2.074589 0.000000 8 O 2.074600 2.328502 0.000000 9 H 3.844584 3.293180 2.063483 0.000000 10 C 4.652302 3.761545 2.798294 2.359407 0.000000 11 H 4.930750 4.448919 2.911244 2.414322 1.089218 12 C 4.652012 2.798047 3.761201 3.638821 2.713406 13 H 4.930438 2.910942 4.448593 4.424469 3.791335 14 C 5.613096 4.304240 3.864482 2.701116 1.510096 15 H 5.814619 4.630886 4.007084 2.328923 2.169035 16 C 5.613036 3.864467 4.304131 3.414587 2.542830 17 H 5.814715 4.007209 4.630926 3.459798 3.314194 18 C 4.361197 3.448092 2.934349 3.340570 1.388338 19 H 4.428324 3.963772 3.145245 3.983821 2.157545 20 C 4.361077 2.934306 3.447903 3.891233 2.397469 21 H 4.428144 3.145135 3.963552 4.789417 3.381603 22 H 6.605061 4.804217 5.326792 4.471066 3.271384 23 H 6.605218 5.326966 4.804335 3.682190 2.129008 11 12 13 14 15 11 H 0.000000 12 C 3.791298 0.000000 13 H 4.860192 1.089228 0.000000 14 C 2.209870 2.542834 3.518622 0.000000 15 H 2.499871 3.314074 4.182740 1.105693 0.000000 16 C 3.518613 1.510108 2.209877 1.542558 2.189059 17 H 4.182837 2.169056 2.499894 2.189058 2.313963 18 C 2.152166 2.397465 3.387438 2.510950 3.403896 19 H 2.492565 3.381597 4.284549 3.477537 4.311377 20 C 3.387435 1.388358 2.152168 2.911486 3.852838 21 H 4.284550 2.157561 2.492554 3.993463 4.936577 22 H 4.216874 2.129003 2.594471 2.177716 2.893022 23 H 2.594491 3.271531 4.216983 1.111288 1.762860 16 17 18 19 20 16 C 0.000000 17 H 1.105691 0.000000 18 C 2.911455 3.852900 0.000000 19 H 3.993438 4.936649 1.086018 0.000000 20 C 2.510929 3.403940 1.407949 2.167385 0.000000 21 H 3.477503 4.311403 2.167392 2.498772 1.086012 22 H 1.111289 1.762865 3.476358 4.495909 2.980576 23 H 2.177716 2.892891 2.980751 3.812242 3.476559 21 22 23 21 H 0.000000 22 H 3.812038 0.000000 23 H 4.496119 2.273810 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533250 1.0814403 0.9942980 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1418927453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615377424572E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.37D-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=8.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.13D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.94D-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 -0.96428 -0.95367 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -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 -- 0.01633 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 3.786554 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993867 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993860 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873673 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825332 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871902 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 O 6.425894 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425849 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.825321 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.096719 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867938 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096603 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867944 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264540 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870739 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264570 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870735 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174415 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.856693 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.174523 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856684 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857820 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857824 Mulliken charges: 1 1 C 0.213446 2 C 0.006133 3 C 0.006140 4 H 0.126327 5 H 0.174668 6 H 0.128098 7 O -0.425894 8 O -0.425849 9 H 0.174679 10 C -0.096719 11 H 0.132062 12 C -0.096603 13 H 0.132056 14 C -0.264540 15 H 0.129261 16 C -0.264570 17 H 0.129265 18 C -0.174415 19 H 0.143307 20 C -0.174523 21 H 0.143316 22 H 0.142180 23 H 0.142176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467872 2 C 0.180811 3 C 0.180808 7 O -0.425894 8 O -0.425849 10 C 0.035343 12 C 0.035453 14 C 0.006896 16 C 0.006875 18 C -0.031108 20 C -0.031207 APT charges: 1 1 C 0.213446 2 C 0.006133 3 C 0.006140 4 H 0.126327 5 H 0.174668 6 H 0.128098 7 O -0.425894 8 O -0.425849 9 H 0.174679 10 C -0.096719 11 H 0.132062 12 C -0.096603 13 H 0.132056 14 C -0.264540 15 H 0.129261 16 C -0.264570 17 H 0.129265 18 C -0.174415 19 H 0.143307 20 C -0.174523 21 H 0.143316 22 H 0.142180 23 H 0.142176 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.467872 2 C 0.180811 3 C 0.180808 7 O -0.425894 8 O -0.425849 10 C 0.035343 12 C 0.035453 14 C 0.006896 16 C 0.006875 18 C -0.031108 20 C -0.031207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1534 Y= 0.0000 Z= -0.8204 Tot= 1.4154 N-N= 3.821418927453D+02 E-N=-6.880763116125D+02 KE=-3.752892557842D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.128 -0.002 83.075 0.860 0.006 68.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001763 -0.000000406 0.000001489 2 6 -0.000001121 -0.000004828 -0.000001780 3 6 -0.000005960 -0.000003351 -0.000004025 4 1 0.000000290 0.000000141 0.000000071 5 1 0.000000256 0.000000641 0.000002459 6 1 -0.000000424 0.000000077 -0.000000887 7 8 0.000002804 0.000003463 0.000000323 8 8 -0.000001072 0.000000196 0.000002212 9 1 -0.000002173 0.000000909 -0.000004887 10 6 0.000003873 0.000007664 0.000004184 11 1 -0.000001032 -0.000000027 0.000000901 12 6 0.000004652 -0.000001487 0.000004501 13 1 -0.000001594 -0.000000651 0.000000027 14 6 0.000001997 -0.000002147 0.000000791 15 1 0.000000984 -0.000000494 -0.000000210 16 6 0.000000593 0.000001407 0.000000655 17 1 0.000000083 0.000000548 -0.000000081 18 6 -0.000000482 -0.000003189 -0.000003022 19 1 0.000000632 -0.000000081 0.000000032 20 6 -0.000000664 0.000001429 -0.000003571 21 1 0.000000236 0.000000212 0.000000360 22 1 0.000000002 -0.000000112 -0.000000151 23 1 -0.000000116 0.000000087 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007664 RMS 0.000002248 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 -2.366984 -0.000148 0.324482 2 6 0 -0.597377 -0.692497 -0.971530 3 6 0 -0.597407 0.692789 -0.971301 4 1 0 -2.199907 -0.000299 1.409528 5 1 0 -0.242805 1.421390 -1.674728 6 1 0 -3.412546 -0.000178 -0.007799 7 8 0 -1.711549 1.164629 -0.247188 8 8 0 -1.711381 -1.164693 -0.247509 9 1 0 -0.242473 -1.420955 -1.674930 10 6 0 1.041026 -1.360666 0.299467 11 1 0 0.875908 -2.431193 0.184569 12 6 0 1.040626 1.360590 0.299731 13 1 0 0.875344 2.431135 0.185152 14 6 0 2.118176 -0.770966 -0.578522 15 1 0 2.052369 -1.157026 -1.612229 16 6 0 2.118034 0.771370 -0.578278 17 1 0 2.052348 1.157746 -1.611871 18 6 0 0.639653 -0.709808 1.445235 19 1 0 0.165885 -1.247185 2.261676 20 6 0 0.639474 0.709391 1.445401 21 1 0 0.165600 1.246471 2.261969 22 1 0 3.093840 1.136277 -0.189613 23 1 0 3.094123 -1.135818 -0.190163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300110 0.000000 3 C 2.300134 1.385285 0.000000 4 H 1.097834 2.952403 2.952410 0.000000 5 H 3.244957 2.255820 1.073039 3.919704 0.000000 6 H 1.097092 3.055038 3.055085 1.865291 3.853150 7 O 1.453654 2.283630 1.410065 2.083329 2.064220 8 O 1.453669 1.410029 2.283649 2.083325 3.298711 9 H 3.244979 1.073024 2.255878 3.919655 2.842345 10 C 3.669628 2.178589 2.918217 3.685985 3.644928 11 H 4.055355 2.555426 3.642246 4.107360 4.421640 12 C 3.669336 2.917931 2.178218 3.685746 2.355712 13 H 4.055027 3.641964 2.555040 4.107084 2.393532 14 C 4.639637 2.744966 3.109862 4.815818 3.403281 15 H 4.961844 2.765400 3.294528 5.343303 3.452529 16 C 4.639569 3.109825 2.744861 4.815751 2.682962 17 H 4.961923 3.294614 2.765451 5.343370 2.311101 18 C 3.286270 2.715013 3.055690 2.927077 3.880064 19 H 3.423922 3.368066 3.846849 2.806751 4.773216 20 C 3.286137 3.055592 2.714884 2.926949 3.319723 21 H 3.423725 3.846719 3.367904 2.806548 3.961688 22 H 5.601460 4.192957 3.799082 5.645601 3.663339 23 H 5.601634 3.799242 4.193015 5.645810 4.458512 6 7 8 9 10 6 H 0.000000 7 O 2.075445 0.000000 8 O 2.075456 2.329322 0.000000 9 H 3.853218 3.298769 2.064193 0.000000 10 C 4.666867 3.775264 2.813065 2.355685 0.000000 11 H 4.933323 4.450987 2.912864 2.393553 1.089264 12 C 4.666584 2.812825 3.774926 3.644533 2.721256 13 H 4.933002 2.912554 4.450654 4.421315 3.797140 14 C 5.613262 4.303847 3.863948 2.682771 1.509589 15 H 5.811866 4.628228 4.003541 2.310821 2.172295 16 C 5.613202 3.863933 4.303739 3.403077 2.544790 17 H 5.811962 4.003664 4.628268 3.452518 3.319395 18 C 4.362935 3.450502 2.932518 3.319534 1.377497 19 H 4.417093 3.954239 3.134795 3.961543 2.151514 20 C 4.362814 2.932475 3.450312 3.879777 2.399904 21 H 4.416911 3.134686 3.954016 4.772930 3.378601 22 H 6.607393 4.805817 5.328036 4.458317 3.269246 23 H 6.607547 5.328207 4.805933 3.663156 2.122617 11 12 13 14 15 11 H 0.000000 12 C 3.797106 0.000000 13 H 4.862329 1.089272 0.000000 14 C 2.209500 2.544793 3.518705 0.000000 15 H 2.497208 3.319278 4.182208 1.105406 0.000000 16 C 3.518697 1.509598 2.209508 1.542336 2.189081 17 H 4.182308 2.172315 2.497229 2.189081 2.314772 18 C 2.146686 2.399897 3.392475 2.507061 3.397624 19 H 2.494069 3.378593 4.283144 3.479216 4.309767 20 C 3.392472 1.377513 2.146687 2.911061 3.850829 21 H 4.283146 2.151528 2.494060 3.993869 4.934177 22 H 4.217355 2.122607 2.595926 2.177326 2.892704 23 H 2.595939 3.269389 4.217464 1.111941 1.762944 16 17 18 19 20 16 C 0.000000 17 H 1.105403 0.000000 18 C 2.911031 3.850891 0.000000 19 H 3.993844 4.934248 1.086189 0.000000 20 C 2.507041 3.397668 1.419199 2.172275 0.000000 21 H 3.479184 4.309795 2.172282 2.493656 1.086184 22 H 1.111942 1.762948 3.479050 4.501403 2.979834 23 H 2.177327 2.892574 2.980006 3.820798 3.479248 21 22 23 21 H 0.000000 22 H 3.820601 0.000000 23 H 4.501612 2.272095 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9490879 1.0783933 0.9917553 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9771322938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.071569 0.000004 -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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710814199135E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-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=2.31D-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=9.17D-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=6.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.30D-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 -0.000647033 -0.000000923 0.000359207 2 6 -0.007919568 0.002531712 -0.007691800 3 6 -0.007929061 -0.002539425 -0.007698082 4 1 -0.000015437 0.000000198 0.000020042 5 1 0.000600243 0.000105151 0.000969712 6 1 -0.000045267 0.000000053 0.000031452 7 8 -0.000226394 0.000327115 0.000612771 8 8 -0.000230754 -0.000323579 0.000615452 9 1 0.000597554 -0.000103350 0.000962373 10 6 0.008159470 -0.003122584 0.007030608 11 1 0.000199834 -0.000070708 0.000084996 12 6 0.008163898 0.003129207 0.007035704 13 1 0.000198882 0.000069823 0.000083880 14 6 -0.000328935 0.000034879 0.000158003 15 1 -0.000262820 -0.000026651 0.000064207 16 6 -0.000330073 -0.000035993 0.000157760 17 1 -0.000263778 0.000026617 0.000064302 18 6 0.000546009 -0.002548108 -0.000941870 19 1 -0.000526896 0.000159248 -0.000255835 20 6 0.000545455 0.002546561 -0.000941818 21 1 -0.000527365 -0.000159252 -0.000255535 22 1 0.000121164 -0.000067624 -0.000233211 23 1 0.000120871 0.000067633 -0.000232316 ------------------------------------------------------------------- Cartesian Forces: Max 0.008163898 RMS 0.002770318 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 = 0.000019542 at pt 24 Maximum DWI gradient std dev = 0.030185552 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 -2.368018 -0.000149 0.325052 2 6 0 -0.610574 -0.687417 -0.983969 3 6 0 -0.610619 0.687695 -0.983747 4 1 0 -2.200234 -0.000295 1.409954 5 1 0 -0.230355 1.427251 -1.660367 6 1 0 -3.413559 -0.000176 -0.007135 7 8 0 -1.711948 1.165063 -0.246428 8 8 0 -1.711786 -1.165125 -0.246745 9 1 0 -0.230086 -1.426777 -1.660660 10 6 0 1.054286 -1.365484 0.311514 11 1 0 0.880570 -2.433389 0.186785 12 6 0 1.053897 1.365417 0.311791 13 1 0 0.879993 2.433330 0.187357 14 6 0 2.117809 -0.770921 -0.578228 15 1 0 2.047171 -1.157321 -1.611289 16 6 0 2.117666 0.771324 -0.577986 17 1 0 2.047130 1.158038 -1.610933 18 6 0 0.640712 -0.714322 1.443280 19 1 0 0.155453 -1.244734 2.257555 20 6 0 0.640531 0.713904 1.443446 21 1 0 0.155160 1.244015 2.257848 22 1 0 3.096673 1.135007 -0.194580 23 1 0 3.096950 -1.134545 -0.195111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296625 0.000000 3 C 2.296636 1.375112 0.000000 4 H 1.097799 2.954661 2.954659 0.000000 5 H 3.247917 2.252532 1.072082 3.917293 0.000000 6 H 1.097043 3.046840 3.046869 1.865556 3.860507 7 O 1.454213 2.277866 1.408703 2.083287 2.064724 8 O 1.454223 1.408678 2.277868 2.083281 3.303541 9 H 3.247934 1.072070 2.252556 3.917270 2.854028 10 C 3.684629 2.215810 2.943664 3.696243 3.652121 11 H 4.061170 2.577323 3.651706 4.111866 4.421613 12 C 3.684352 2.943397 2.215477 3.696011 2.354258 13 H 4.060832 3.651418 2.576946 4.111578 2.378897 14 C 4.640329 2.759651 3.120309 4.815831 3.393650 15 H 4.958060 2.770911 3.295716 5.339201 3.445221 16 C 4.640259 3.120262 2.759560 4.815761 2.667394 17 H 4.958122 3.295782 2.770960 5.339251 2.293874 18 C 3.288303 2.730930 3.069518 2.929491 3.870105 19 H 3.413425 3.377111 3.850609 2.795768 4.757990 20 C 3.288168 3.069415 2.730811 2.929360 3.301661 21 H 3.413220 3.850474 3.376958 2.795552 3.941396 22 H 5.605483 4.205715 3.816659 5.649837 3.647335 23 H 5.605649 3.816799 4.205779 5.650036 4.447553 6 7 8 9 10 6 H 0.000000 7 O 2.076181 0.000000 8 O 2.076187 2.330189 0.000000 9 H 3.860549 3.303574 2.064716 0.000000 10 C 4.682654 3.790385 2.828949 2.354324 0.000000 11 H 4.939401 4.456196 2.918347 2.379050 1.089107 12 C 4.682384 2.828718 3.790067 3.651784 2.730901 13 H 4.939066 2.918017 4.455855 4.421297 3.804837 14 C 5.613932 4.304087 3.864075 2.667287 1.508718 15 H 5.807914 4.624639 3.998975 2.293675 2.174011 16 C 5.613870 3.864052 4.303982 3.393490 2.547143 17 H 5.807991 3.999074 4.624667 3.445207 3.324110 18 C 4.364725 3.452855 2.931494 3.301565 1.369654 19 H 4.406313 3.945154 3.124810 3.941344 2.146988 20 C 4.364602 2.931446 3.452665 3.869879 2.403397 21 H 4.406123 3.124695 3.944924 4.757757 3.377296 22 H 6.611119 4.808994 5.330535 4.447410 3.268016 23 H 6.611267 5.330696 4.809110 3.647246 2.117186 11 12 13 14 15 11 H 0.000000 12 C 3.804812 0.000000 13 H 4.866719 1.089112 0.000000 14 C 2.209028 2.547152 3.519309 0.000000 15 H 2.494469 3.324009 4.182130 1.105219 0.000000 16 C 3.519299 1.508725 2.209038 1.542245 2.189146 17 H 4.182224 2.174026 2.494480 2.189145 2.315359 18 C 2.142779 2.403394 3.397398 2.504300 3.391868 19 H 2.495353 3.377290 4.282387 3.480950 4.307458 20 C 3.397391 1.369666 2.142785 2.911052 3.848574 21 H 4.282384 2.146998 2.495353 3.994406 4.931159 22 H 4.217819 2.117176 2.597150 2.176676 2.891934 23 H 2.597148 3.268153 4.217928 1.112527 1.762984 16 17 18 19 20 16 C 0.000000 17 H 1.105216 0.000000 18 C 2.911022 3.848631 0.000000 19 H 3.994379 4.931223 1.086213 0.000000 20 C 2.504278 3.391904 1.428226 2.175853 0.000000 21 H 3.480921 4.307483 2.175859 2.488749 1.086210 22 H 1.112529 1.762988 3.483439 4.508537 2.982128 23 H 2.176678 2.891817 2.982284 3.831464 3.483622 21 22 23 21 H 0.000000 22 H 3.831289 0.000000 23 H 4.508733 2.269552 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9431790 1.0746724 0.9887005 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7322386882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000082 0.000000 0.000199 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.943183361574E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001065805 -0.000000431 0.000590614 2 6 -0.012473916 0.003634148 -0.012130086 3 6 -0.012481272 -0.003635369 -0.012137217 4 1 -0.000032102 0.000000125 0.000033581 5 1 0.000830649 0.000272581 0.001218561 6 1 -0.000083992 0.000000047 0.000057706 7 8 -0.000648951 0.000535127 0.000984897 8 8 -0.000651894 -0.000536099 0.000986551 9 1 0.000829860 -0.000273350 0.001216199 10 6 0.012841870 -0.004899840 0.010910470 11 1 0.000468025 -0.000197677 0.000240815 12 6 0.012849950 0.004902846 0.010919866 13 1 0.000467616 0.000197560 0.000240716 14 6 -0.000215558 0.000012761 0.000398470 15 1 -0.000461677 -0.000024865 0.000099438 16 6 -0.000215616 -0.000012627 0.000397802 17 1 -0.000462268 0.000024619 0.000099329 18 6 0.000813543 -0.003501066 -0.001258404 19 1 -0.000811707 0.000217569 -0.000355360 20 6 0.000812606 0.003501602 -0.001257198 21 1 -0.000811980 -0.000217865 -0.000355478 22 1 0.000251482 -0.000119060 -0.000451016 23 1 0.000251135 0.000119262 -0.000450257 ------------------------------------------------------------------- Cartesian Forces: Max 0.012849950 RMS 0.004325005 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 = 0.000015872 at pt 45 Maximum DWI gradient std dev = 0.018973678 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 -2.369174 -0.000149 0.325688 2 6 0 -0.623934 -0.683457 -0.996848 3 6 0 -0.623987 0.683734 -0.996632 4 1 0 -2.200679 -0.000294 1.410429 5 1 0 -0.220030 1.432422 -1.647735 6 1 0 -3.414726 -0.000176 -0.006360 7 8 0 -1.712598 1.165502 -0.245633 8 8 0 -1.712438 -1.165565 -0.245950 9 1 0 -0.219773 -1.431946 -1.648041 10 6 0 1.067941 -1.370625 0.323179 11 1 0 0.887531 -2.436332 0.190633 12 6 0 1.067560 1.370561 0.323465 13 1 0 0.886949 2.436273 0.191204 14 6 0 2.117757 -0.770924 -0.577727 15 1 0 2.041026 -1.157514 -1.610160 16 6 0 2.117613 0.771328 -0.577485 17 1 0 2.040979 1.158228 -1.609807 18 6 0 0.641597 -0.717982 1.441944 19 1 0 0.145219 -1.242321 2.253536 20 6 0 0.641416 0.717565 1.442112 21 1 0 0.144923 1.241598 2.253828 22 1 0 3.100374 1.133498 -0.200815 23 1 0 3.100646 -1.133033 -0.201338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293878 0.000000 3 C 2.293885 1.367192 0.000000 4 H 1.097749 2.957672 2.957668 0.000000 5 H 3.250458 2.250275 1.071284 3.915101 0.000000 6 H 1.097011 3.039155 3.039177 1.865797 3.866850 7 O 1.454731 2.273359 1.407541 2.083229 2.065162 8 O 1.454739 1.407522 2.273358 2.083225 3.307842 9 H 3.250473 1.071277 2.250295 3.915081 2.864368 10 C 3.700267 2.253245 2.970676 3.707263 3.660662 11 H 4.069319 2.601386 3.664574 4.118159 4.424200 12 C 3.699999 2.970415 2.252935 3.707036 2.355280 13 H 4.068978 3.664280 2.601014 4.117866 2.369560 14 C 4.641423 2.774920 3.131880 4.816174 3.385985 15 H 4.953470 2.775408 3.296802 5.334340 3.438249 16 C 4.641354 3.131828 2.774838 4.816104 2.654629 17 H 4.953527 3.296859 2.775458 5.334385 2.277889 18 C 3.290298 2.747811 3.084342 2.931656 3.861704 19 H 3.403199 3.386579 3.855510 2.785085 4.744214 20 C 3.290163 3.084233 2.747701 2.931524 3.286375 21 H 3.402991 3.855369 3.386432 2.784864 3.923238 22 H 5.610555 4.219652 3.834903 5.655330 3.634284 23 H 5.610715 3.835030 4.219719 5.655523 4.438526 6 7 8 9 10 6 H 0.000000 7 O 2.076847 0.000000 8 O 2.076853 2.331066 0.000000 9 H 3.866886 3.307871 2.065156 0.000000 10 C 4.699046 3.806164 2.845429 2.355351 0.000000 11 H 4.948038 4.463654 2.926652 2.369734 1.088966 12 C 4.698786 2.845206 3.805858 3.660343 2.741186 13 H 4.947698 2.926317 4.463311 4.423887 3.813482 14 C 5.615058 4.304840 3.864739 2.654537 1.507776 15 H 5.803174 4.620392 3.993698 2.277709 2.174882 16 C 5.614996 3.864714 4.304737 3.385835 2.549700 17 H 5.803245 3.993790 4.620417 3.438236 3.328413 18 C 4.366530 3.455092 2.931006 3.286292 1.363579 19 H 4.395823 3.936361 3.115158 3.923198 2.143398 20 C 4.366406 2.930957 3.454903 3.861488 2.407171 21 H 4.395629 3.115041 3.936129 4.743988 3.376844 22 H 6.615857 4.813287 5.333937 4.438394 3.267413 23 H 6.616000 5.334092 4.813401 3.634211 2.112690 11 12 13 14 15 11 H 0.000000 12 C 3.813461 0.000000 13 H 4.872605 1.088970 0.000000 14 C 2.208487 2.549710 3.520264 0.000000 15 H 2.491742 3.328319 4.182357 1.105105 0.000000 16 C 3.520254 1.507781 2.208497 1.542252 2.189227 17 H 4.182450 2.174895 2.491751 2.189226 2.315743 18 C 2.139858 2.407166 3.402040 2.502184 3.386285 19 H 2.496449 3.376838 4.281989 3.482696 4.304581 20 C 3.402034 1.363588 2.139863 2.911174 3.845932 21 H 4.281986 2.143405 2.496451 3.994999 4.927610 22 H 4.218245 2.112677 2.598106 2.175873 2.890884 23 H 2.598097 3.267543 4.218351 1.113043 1.763002 16 17 18 19 20 16 C 0.000000 17 H 1.105103 0.000000 18 C 2.911144 3.845987 0.000000 19 H 3.994972 4.927672 1.086279 0.000000 20 C 2.502163 3.386320 1.435547 2.178479 0.000000 21 H 3.482670 4.304607 2.178484 2.483919 1.086277 22 H 1.113044 1.763005 3.488871 4.516779 2.986417 23 H 2.175874 2.890771 2.986564 3.843552 3.489047 21 22 23 21 H 0.000000 22 H 3.843390 0.000000 23 H 4.516969 2.266530 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9364863 1.0705232 0.9853522 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4395100824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124566850473E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=7.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.82D-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 -0.001362104 -0.000000702 0.000752971 2 6 -0.014683977 0.003234742 -0.014497655 3 6 -0.014692136 -0.003236104 -0.014505234 4 1 -0.000048567 0.000000126 0.000044274 5 1 0.000759490 0.000307593 0.001162634 6 1 -0.000114088 0.000000018 0.000078094 7 8 -0.001158257 0.000629849 0.001178210 8 8 -0.001160921 -0.000631146 0.001179926 9 1 0.000758512 -0.000307502 0.001161483 10 6 0.015272554 -0.005899281 0.012416138 11 1 0.000777043 -0.000311950 0.000449800 12 6 0.015281528 0.005902472 0.012426467 13 1 0.000776677 0.000311874 0.000449761 14 6 0.000158935 -0.000043076 0.000699319 15 1 -0.000622711 -0.000012691 0.000129661 16 6 0.000159428 0.000043215 0.000698684 17 1 -0.000623284 0.000012437 0.000129510 18 6 0.000801704 -0.003333106 -0.000939255 19 1 -0.000915826 0.000234860 -0.000388752 20 6 0.000800982 0.003333302 -0.000937692 21 1 -0.000916139 -0.000235180 -0.000388836 22 1 0.000375826 -0.000156457 -0.000650152 23 1 0.000375330 0.000156706 -0.000649354 ------------------------------------------------------------------- Cartesian Forces: Max 0.015281528 RMS 0.005054665 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 = 0.000010549 at pt 45 Maximum DWI gradient std dev = 0.010363664 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 = 0.77332 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370452 -0.000150 0.326388 2 6 0 -0.637387 -0.680542 -1.010066 3 6 0 -0.637447 0.680818 -1.009858 4 1 0 -2.201243 -0.000293 1.410955 5 1 0 -0.212355 1.436827 -1.637469 6 1 0 -3.416062 -0.000176 -0.005446 7 8 0 -1.713528 1.165933 -0.244831 8 8 0 -1.713370 -1.165997 -0.245146 9 1 0 -0.212107 -1.436349 -1.637785 10 6 0 1.081876 -1.375935 0.334489 11 1 0 0.897130 -2.440050 0.196400 12 6 0 1.081502 1.375873 0.334785 13 1 0 0.896545 2.439990 0.196971 14 6 0 2.118094 -0.770977 -0.577002 15 1 0 2.033903 -1.157544 -1.608828 16 6 0 2.117951 0.771381 -0.576760 17 1 0 2.033850 1.158255 -1.608476 18 6 0 0.642325 -0.720874 1.441147 19 1 0 0.135418 -1.240031 2.249689 20 6 0 0.642143 0.720457 1.441316 21 1 0 0.135118 1.239305 2.249980 22 1 0 3.104971 1.131838 -0.208413 23 1 0 3.105237 -1.131370 -0.208927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291847 0.000000 3 C 2.291850 1.361360 0.000000 4 H 1.097687 2.961374 2.961369 0.000000 5 H 3.252541 2.248897 1.070583 3.913295 0.000000 6 H 1.097002 3.032028 3.032045 1.866006 3.871978 7 O 1.455194 2.270052 1.406611 2.083165 2.065513 8 O 1.455200 1.406595 2.270049 2.083161 3.311541 9 H 3.252552 1.070578 2.248912 3.913277 2.873176 10 C 3.716372 2.290691 2.998929 3.718877 3.670869 11 H 4.080087 2.627960 3.681006 4.126437 4.429922 12 C 3.716114 2.998675 2.290404 3.718655 2.359569 13 H 4.079743 3.680708 2.627594 4.126140 2.366677 14 C 4.642988 2.790770 3.144532 4.816908 3.380825 15 H 4.948027 2.778819 3.297643 5.328676 3.431800 16 C 4.642919 3.144475 2.790697 4.816838 2.645419 17 H 4.948079 3.297693 2.778870 5.328716 2.263598 18 C 3.292257 2.765454 3.099997 2.933603 3.855389 19 H 3.393490 3.396507 3.861557 2.774961 4.732495 20 C 3.292122 3.099882 2.765352 2.933470 3.274487 21 H 3.393278 3.861409 3.396367 2.774734 3.907942 22 H 5.616731 4.234692 3.853755 5.662154 3.624895 23 H 5.616885 3.853869 4.234761 5.662340 4.432018 6 7 8 9 10 6 H 0.000000 7 O 2.077435 0.000000 8 O 2.077440 2.331930 0.000000 9 H 3.872008 3.311564 2.065508 0.000000 10 C 4.715900 3.822432 2.862420 2.359641 0.000000 11 H 4.959572 4.473627 2.938177 2.366867 1.088825 12 C 4.715650 2.862206 3.822138 3.670566 2.751808 13 H 4.959230 2.937838 4.473284 4.429610 3.822898 14 C 5.616733 4.306192 3.866042 2.645339 1.506830 15 H 5.797625 4.615439 3.987700 2.263434 2.174979 16 C 5.616671 3.866016 4.306091 3.380683 2.552409 17 H 5.797690 3.987785 4.615461 3.431786 3.332190 18 C 4.368356 3.457254 2.931044 3.274413 1.359045 19 H 4.385873 3.928090 3.106074 3.907911 2.140617 20 C 4.368232 2.930994 3.457066 3.855180 2.411076 21 H 4.385674 3.105955 3.927855 4.732273 3.377119 22 H 6.621671 4.818758 5.338334 4.431896 3.267504 23 H 6.621808 5.338482 4.818868 3.624834 2.109290 11 12 13 14 15 11 H 0.000000 12 C 3.822881 0.000000 13 H 4.880041 1.088828 0.000000 14 C 2.207874 2.552419 3.521581 0.000000 15 H 2.489160 3.332102 4.182911 1.105073 0.000000 16 C 3.521572 1.506835 2.207884 1.542358 2.189288 17 H 4.183003 2.174991 2.489166 2.189286 2.315800 18 C 2.137730 2.411071 3.406415 2.500666 3.380757 19 H 2.497248 3.377113 4.282000 3.484422 4.301070 20 C 3.406411 1.359051 2.137735 2.911428 3.842820 21 H 4.281998 2.140623 2.497251 3.995654 4.923481 22 H 4.218628 2.109275 2.598605 2.174969 2.889571 23 H 2.598590 3.267629 4.218731 1.113470 1.762999 16 17 18 19 20 16 C 0.000000 17 H 1.105071 0.000000 18 C 2.911400 3.842873 0.000000 19 H 3.995627 4.923542 1.086379 0.000000 20 C 2.500647 3.380791 1.441330 2.180309 0.000000 21 H 3.484399 4.301097 2.180314 2.479336 1.086377 22 H 1.113471 1.763002 3.495457 4.526177 2.992719 23 H 2.174971 2.889463 2.992857 3.856997 3.495626 21 22 23 21 H 0.000000 22 H 3.856848 0.000000 23 H 4.526360 2.263209 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291475 1.0659516 0.9817243 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1002790857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157705833151E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.84D-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 -0.001549589 -0.000000785 0.000850119 2 6 -0.015434808 0.002473738 -0.015412558 3 6 -0.015442478 -0.002474387 -0.015420330 4 1 -0.000060723 0.000000118 0.000051285 5 1 0.000543604 0.000282144 0.000937160 6 1 -0.000136502 -0.000000012 0.000096635 7 8 -0.001637190 0.000633346 0.001210887 8 8 -0.001639468 -0.000634936 0.001212624 9 1 0.000542871 -0.000282154 0.000936293 10 6 0.016166016 -0.006187636 0.012693538 11 1 0.001065732 -0.000401087 0.000656708 12 6 0.016174960 0.006190827 0.012703738 13 1 0.001065477 0.000401052 0.000656782 14 6 0.000636771 -0.000098561 0.000977297 15 1 -0.000739151 0.000006599 0.000156029 16 6 0.000637758 0.000098780 0.000976739 17 1 -0.000739697 -0.000006865 0.000155873 18 6 0.000712129 -0.002770295 -0.000529964 19 1 -0.000907597 0.000226791 -0.000383554 20 6 0.000711709 0.002770171 -0.000528233 21 1 -0.000907906 -0.000227126 -0.000383637 22 1 0.000469325 -0.000171266 -0.000807125 23 1 0.000468757 0.000171542 -0.000806305 ------------------------------------------------------------------- Cartesian Forces: Max 0.016174960 RMS 0.005287736 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 = 0.000006425 at pt 34 Maximum DWI gradient std dev = 0.007218823 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 -2.371842 -0.000151 0.327145 2 6 0 -0.650874 -0.678431 -1.023472 3 6 0 -0.650941 0.678707 -1.023270 4 1 0 -2.201894 -0.000291 1.411525 5 1 0 -0.207468 1.440457 -1.629841 6 1 0 -3.417572 -0.000176 -0.004357 7 8 0 -1.714734 1.166337 -0.244061 8 8 0 -1.714578 -1.166402 -0.244375 9 1 0 -0.207228 -1.439978 -1.630164 10 6 0 1.095951 -1.381219 0.345516 11 1 0 0.909364 -2.444442 0.204100 12 6 0 1.095586 1.381160 0.345820 13 1 0 0.908776 2.444382 0.204672 14 6 0 2.118843 -0.771070 -0.576063 15 1 0 2.025873 -1.157378 -1.607275 16 6 0 2.118701 0.771474 -0.575821 17 1 0 2.025815 1.158086 -1.606925 18 6 0 0.642940 -0.723136 1.440742 19 1 0 0.126223 -1.237906 2.246042 20 6 0 0.642757 0.722719 1.440913 21 1 0 0.125920 1.237176 2.246333 22 1 0 3.110328 1.130171 -0.217268 23 1 0 3.110588 -1.129701 -0.217773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290406 0.000000 3 C 2.290408 1.357138 0.000000 4 H 1.097617 2.965594 2.965590 0.000000 5 H 3.254176 2.248106 1.069981 3.911956 0.000000 6 H 1.097016 3.025433 3.025445 1.866171 3.875873 7 O 1.455596 2.267698 1.405919 2.083102 2.065764 8 O 1.455601 1.405907 2.267693 2.083098 3.314606 9 H 3.254185 1.069977 2.248117 3.911939 2.880436 10 C 3.732730 2.327969 3.027953 3.730834 3.682769 11 H 4.093411 2.657079 3.700682 4.136627 4.438817 12 C 3.732482 3.027705 2.327703 3.730618 2.367425 13 H 4.093067 3.700380 2.656721 4.136326 2.370506 14 C 4.645036 2.807150 3.158093 4.818027 3.378317 15 H 4.941766 2.781221 3.298121 5.322219 3.425940 16 C 4.644968 3.158032 2.807086 4.817958 2.639992 17 H 4.941814 3.298163 2.781273 5.322256 2.251179 18 C 3.294194 2.783578 3.116191 2.935377 3.851338 19 H 3.384455 3.406849 3.868564 2.765545 4.723076 20 C 3.294060 3.116071 2.783485 2.935243 3.266123 21 H 3.384239 3.868409 3.406714 2.765312 3.895792 22 H 5.623896 4.250606 3.873062 5.670152 3.619311 23 H 5.624043 3.873163 4.250678 5.670331 4.428221 6 7 8 9 10 6 H 0.000000 7 O 2.077948 0.000000 8 O 2.077952 2.332740 0.000000 9 H 3.875899 3.314625 2.065759 0.000000 10 C 4.733031 3.838958 2.879790 2.367497 0.000000 11 H 4.973959 4.486030 2.952894 2.370706 1.088695 12 C 4.732790 2.879584 3.838674 3.682480 2.762378 13 H 4.973615 2.952553 4.485688 4.438507 3.832766 14 C 5.618988 4.308142 3.868000 2.639919 1.505954 15 H 5.791335 4.609788 3.981023 2.251027 2.174454 16 C 5.618927 3.867972 4.308045 3.378181 2.555184 17 H 5.791395 3.981102 4.609807 3.425924 3.335377 18 C 4.370210 3.459378 2.931551 3.266055 1.355660 19 H 4.376615 3.920475 3.097715 3.895767 2.138437 20 C 4.370087 2.931501 3.459191 3.851136 2.414918 21 H 4.376412 3.097594 3.920236 4.722857 3.377878 22 H 6.628461 4.825273 5.343660 4.428106 3.268259 23 H 6.628593 5.343802 4.825379 3.619257 2.106969 11 12 13 14 15 11 H 0.000000 12 C 3.832752 0.000000 13 H 4.888824 1.088698 0.000000 14 C 2.207185 2.555194 3.523200 0.000000 15 H 2.486806 3.335294 4.183746 1.105113 0.000000 16 C 3.523193 1.505957 2.207195 1.542544 2.189288 17 H 4.183836 2.174466 2.486808 2.189287 2.315464 18 C 2.136156 2.414912 3.410529 2.499618 3.375126 19 H 2.497713 3.377871 4.282386 3.486079 4.296883 20 C 3.410527 1.355664 2.136161 2.911773 3.839169 21 H 4.282384 2.138441 2.497717 3.996337 4.918740 22 H 4.218964 2.106953 2.598464 2.174051 2.888087 23 H 2.598444 3.268377 4.219064 1.113797 1.762977 16 17 18 19 20 16 C 0.000000 17 H 1.105111 0.000000 18 C 2.911745 3.839221 0.000000 19 H 3.996310 4.918799 1.086505 0.000000 20 C 2.499601 3.375160 1.445854 2.181534 0.000000 21 H 3.486059 4.296912 2.181538 2.475082 1.086503 22 H 1.113799 1.762979 3.503106 4.536581 3.000748 23 H 2.174052 2.887983 3.000876 3.871503 3.503268 21 22 23 21 H 0.000000 22 H 3.871365 0.000000 23 H 4.536758 2.259872 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214206 1.0610141 0.9778700 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7235441859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191366579394E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001654217 -0.000000780 0.000899413 2 6 -0.015339231 0.001757380 -0.015390203 3 6 -0.015346010 -0.001757547 -0.015397553 4 1 -0.000066231 0.000000107 0.000054916 5 1 0.000283197 0.000231919 0.000647928 6 1 -0.000152448 -0.000000035 0.000114377 7 8 -0.002033101 0.000570386 0.001116781 8 8 -0.002034936 -0.000572123 0.001118517 9 1 0.000282639 -0.000231962 0.000647282 10 6 0.016113995 -0.005978241 0.012346345 11 1 0.001303717 -0.000457258 0.000833426 12 6 0.016122395 0.005981242 0.012355857 13 1 0.001303580 0.000457274 0.000833604 14 6 0.001111573 -0.000137047 0.001198657 15 1 -0.000813191 0.000028194 0.000178987 16 6 0.001112922 0.000137358 0.001198192 17 1 -0.000813701 -0.000028462 0.000178830 18 6 0.000619682 -0.002158467 -0.000197884 19 1 -0.000835377 0.000204971 -0.000356857 20 6 0.000619583 0.002158094 -0.000196176 21 1 -0.000835656 -0.000205297 -0.000356935 22 1 0.000525704 -0.000164216 -0.000914155 23 1 0.000525110 0.000164510 -0.000913348 ------------------------------------------------------------------- Cartesian Forces: Max 0.016122395 RMS 0.005232830 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 = 0.000003881 at pt 34 Maximum DWI gradient std dev = 0.005228912 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 -2.373335 -0.000151 0.327952 2 6 0 -0.664365 -0.676912 -1.036930 3 6 0 -0.664437 0.677187 -1.036734 4 1 0 -2.202582 -0.000290 1.412129 5 1 0 -0.205326 1.443355 -1.624930 6 1 0 -3.419258 -0.000176 -0.003053 7 8 0 -1.716205 1.166694 -0.243366 8 8 0 -1.716049 -1.166761 -0.243679 9 1 0 -0.205092 -1.442876 -1.625259 10 6 0 1.110073 -1.386319 0.356315 11 1 0 0.924117 -2.449369 0.213649 12 6 0 1.109714 1.386262 0.356627 13 1 0 0.923528 2.449310 0.214224 14 6 0 2.120008 -0.771188 -0.574928 15 1 0 2.017042 -1.157000 -1.605482 16 6 0 2.119868 0.771593 -0.574687 17 1 0 2.016978 1.157706 -1.605135 18 6 0 0.643483 -0.724900 1.440611 19 1 0 0.117771 -1.235975 2.242628 20 6 0 0.643301 0.724482 1.440783 21 1 0 0.117465 1.235242 2.242918 22 1 0 3.116280 1.128636 -0.227212 23 1 0 3.116533 -1.128162 -0.227710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289428 0.000000 3 C 2.289429 1.354099 0.000000 4 H 1.097541 2.970155 2.970151 0.000000 5 H 3.255414 2.247664 1.069472 3.911121 0.000000 6 H 1.097051 3.019322 3.019330 1.866291 3.878611 7 O 1.455937 2.266053 1.405441 2.083046 2.065917 8 O 1.455940 1.405432 2.266047 2.083043 3.317054 9 H 3.255420 1.069469 2.247672 3.911106 2.886231 10 C 3.749186 2.364957 3.057373 3.742927 3.696304 11 H 4.109126 2.688648 3.723213 4.148564 4.450766 12 C 3.748946 3.057131 2.364711 3.742716 2.378899 13 H 4.108783 3.722909 2.688298 4.148262 2.380912 14 C 4.647561 2.824017 3.172412 4.819488 3.378445 15 H 4.934761 2.782747 3.298189 5.314996 3.420694 16 C 4.647495 3.172347 2.823961 4.819420 2.638333 17 H 4.934805 3.298224 2.782798 5.315028 2.240675 18 C 3.296128 2.801961 3.132690 2.936998 3.849591 19 H 3.376218 3.417571 3.876371 2.756933 4.716058 20 C 3.295994 3.132565 2.801876 2.936864 3.261218 21 H 3.376000 3.876209 3.417443 2.756695 3.886869 22 H 5.631895 4.267192 3.892680 5.679103 3.617421 23 H 5.632035 3.892770 4.267264 5.679274 4.427152 6 7 8 9 10 6 H 0.000000 7 O 2.078395 0.000000 8 O 2.078398 2.333455 0.000000 9 H 3.878634 3.317069 2.065913 0.000000 10 C 4.750303 3.855560 2.897441 2.378969 0.000000 11 H 4.991033 4.500675 2.970641 2.381118 1.088582 12 C 4.750071 2.897244 3.855287 3.696026 2.772581 13 H 4.990689 2.970300 4.500334 4.450459 3.842790 14 C 5.621830 4.310668 3.870600 2.638267 1.505180 15 H 5.784408 4.603482 3.973735 2.240534 2.173437 16 C 5.621771 3.870573 4.310573 3.378315 2.557935 17 H 5.784464 3.973808 4.603499 3.420676 3.337937 18 C 4.372100 3.461508 2.932485 3.261155 1.353100 19 H 4.368164 3.913624 3.090212 3.886849 2.136690 20 C 4.371977 2.932436 3.461321 3.849393 2.418559 21 H 4.367958 3.090089 3.913381 4.715840 3.378923 22 H 6.636092 4.832662 5.349815 4.427044 3.269613 23 H 6.636218 5.349950 4.832763 3.617372 2.105615 11 12 13 14 15 11 H 0.000000 12 C 3.842780 0.000000 13 H 4.898679 1.088584 0.000000 14 C 2.206423 2.557945 3.525044 0.000000 15 H 2.484742 3.337859 4.184803 1.105213 0.000000 16 C 3.525038 1.505183 2.206432 1.542781 2.189197 17 H 4.184891 2.173448 2.484741 2.189195 2.314706 18 C 2.134944 2.418553 3.414389 2.498933 3.369282 19 H 2.497854 3.378916 4.283105 3.487635 4.292018 20 C 3.414388 1.353103 2.134949 2.912179 3.834954 21 H 4.283104 2.136693 2.497859 3.997023 4.913390 22 H 4.219249 2.105599 2.597539 2.173200 2.886535 23 H 2.597514 3.269725 4.219346 1.114025 1.762944 16 17 18 19 20 16 C 0.000000 17 H 1.105211 0.000000 18 C 2.912152 3.835005 0.000000 19 H 3.996997 4.913448 1.086647 0.000000 20 C 2.498918 3.369316 1.449382 2.182321 0.000000 21 H 3.487619 4.292047 2.182326 2.471217 1.086646 22 H 1.114027 1.762946 3.511688 4.547807 3.010179 23 H 2.173201 2.886436 3.010298 3.886743 3.511843 21 22 23 21 H 0.000000 22 H 3.886618 0.000000 23 H 4.547976 2.256798 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135229 1.0557650 0.9738373 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3180070555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224224795064E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-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 -0.001697327 -0.000000727 0.000915819 2 6 -0.014774400 0.001205551 -0.014788325 3 6 -0.014780099 -0.001205379 -0.014794883 4 1 -0.000064143 0.000000095 0.000055752 5 1 0.000035698 0.000177786 0.000359677 6 1 -0.000163108 -0.000000053 0.000131642 7 8 -0.002333793 0.000467101 0.000931427 8 8 -0.002335193 -0.000468882 0.000933168 9 1 0.000035279 -0.000177839 0.000359206 10 6 0.015514875 -0.005465242 0.011688312 11 1 0.001478139 -0.000480927 0.000966497 12 6 0.015522472 0.005467921 0.011696846 13 1 0.001478116 0.000480987 0.000966762 14 6 0.001524999 -0.000153600 0.001352417 15 1 -0.000849164 0.000048449 0.000198632 16 6 0.001526574 0.000154006 0.001352040 17 1 -0.000849628 -0.000048709 0.000198481 18 6 0.000549599 -0.001628792 0.000028365 19 1 -0.000731577 0.000176620 -0.000318769 20 6 0.000549806 0.001628252 0.000029934 21 1 -0.000731810 -0.000176919 -0.000318836 22 1 0.000547634 -0.000141309 -0.000972464 23 1 0.000547049 0.000141611 -0.000971701 ------------------------------------------------------------------- Cartesian Forces: Max 0.015522472 RMS 0.005015363 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 = 0.000002341 at pt 34 Maximum DWI gradient std dev = 0.003920496 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 = 1.54672 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374921 -0.000152 0.328804 2 6 0 -0.677848 -0.675815 -1.050328 3 6 0 -0.677924 0.676090 -1.050138 4 1 0 -2.203241 -0.000289 1.412756 5 1 0 -0.205753 1.445601 -1.622648 6 1 0 -3.421120 -0.000177 -0.001495 7 8 0 -1.717929 1.166989 -0.242789 8 8 0 -1.717775 -1.167057 -0.243100 9 1 0 -0.205522 -1.445121 -1.622981 10 6 0 1.124182 -1.391120 0.366924 11 1 0 0.941183 -2.454673 0.224890 12 6 0 1.123830 1.391066 0.367244 13 1 0 0.940594 2.454614 0.225467 14 6 0 2.121576 -0.771317 -0.573620 15 1 0 2.007544 -1.156415 -1.603436 16 6 0 2.121437 0.771722 -0.573380 17 1 0 2.007476 1.157119 -1.603090 18 6 0 0.643990 -0.726277 1.440670 19 1 0 0.110149 -1.234259 2.239476 20 6 0 0.643808 0.725859 1.440843 21 1 0 0.109841 1.233523 2.239765 22 1 0 3.122658 1.127341 -0.238047 23 1 0 3.122904 -1.126863 -0.238537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288796 0.000000 3 C 2.288795 1.351905 0.000000 4 H 1.097463 2.974885 2.974882 0.000000 5 H 3.256326 2.247405 1.069046 3.910784 0.000000 6 H 1.097100 3.013649 3.013654 1.866370 3.880335 7 O 1.456220 2.264910 1.405135 2.083001 2.065990 8 O 1.456222 1.405128 2.264904 2.082999 3.318937 9 H 3.256331 1.069044 2.247410 3.910769 2.890722 10 C 3.765630 2.401578 3.086910 3.754985 3.711349 11 H 4.126986 2.722458 3.748184 4.162021 4.465533 12 C 3.765398 3.086673 2.401350 3.754779 2.393832 13 H 4.126645 3.747878 2.722116 4.161718 2.397446 14 C 4.650544 2.841328 3.187360 4.821226 3.381071 15 H 4.927119 2.783565 3.297872 5.307047 3.416071 16 C 4.650480 3.187293 2.841279 4.821159 2.640244 17 H 4.927159 3.297901 2.783616 5.307076 2.232036 18 C 3.298080 2.820439 3.149320 2.938462 3.850069 19 H 3.368866 3.428645 3.884849 2.749167 4.711416 20 C 3.297947 3.149190 2.820362 2.938327 3.259564 21 H 3.368645 3.884680 3.428523 2.748924 3.881084 22 H 5.640562 4.284275 3.912485 5.688751 3.618939 23 H 5.640695 3.912565 4.284348 5.688915 4.428689 6 7 8 9 10 6 H 0.000000 7 O 2.078788 0.000000 8 O 2.078790 2.334046 0.000000 9 H 3.880354 3.318950 2.065986 0.000000 10 C 4.767622 3.872115 2.915313 2.393899 0.000000 11 H 5.010537 4.517304 2.991158 2.397656 1.088488 12 C 4.767399 2.915124 3.871851 3.711082 2.782186 13 H 5.010196 2.990817 4.516966 4.465230 3.852711 14 C 5.625253 4.313732 3.873819 2.640182 1.504519 15 H 5.776980 4.596599 3.965934 2.231905 2.172035 16 C 5.625195 3.873792 4.313641 3.380946 2.560581 17 H 5.777032 3.966001 4.596614 3.416052 3.339863 18 C 4.374035 3.463691 2.933821 3.259504 1.351122 19 H 4.360592 3.907621 3.083668 3.881067 2.135256 20 C 4.373912 2.933772 3.463506 3.849875 2.421912 21 H 4.360384 3.083544 3.907376 4.711199 3.380114 22 H 6.644417 4.840752 5.356685 4.428587 3.271474 23 H 6.644536 5.356813 4.840848 3.618894 2.105067 11 12 13 14 15 11 H 0.000000 12 C 3.852704 0.000000 13 H 4.909286 1.088490 0.000000 14 C 2.205592 2.560590 3.527022 0.000000 15 H 2.483017 3.339789 4.186024 1.105362 0.000000 16 C 3.527018 1.504520 2.205600 1.543038 2.188995 17 H 4.186111 2.172045 2.483013 2.188993 2.313534 18 C 2.133963 2.421906 3.418004 2.498531 3.363165 19 H 2.497716 3.380108 4.284116 3.489078 4.286507 20 C 3.418004 1.351124 2.133967 2.912627 3.830192 21 H 4.284115 2.135259 2.497721 3.997699 4.907472 22 H 4.219474 2.105051 2.595746 2.172481 2.885014 23 H 2.595718 3.271580 4.219568 1.114159 1.762909 16 17 18 19 20 16 C 0.000000 17 H 1.105360 0.000000 18 C 2.912601 3.830241 0.000000 19 H 3.997674 4.907530 1.086795 0.000000 20 C 2.498517 3.363199 1.452135 2.182811 0.000000 21 H 3.489064 4.286537 2.182815 2.467781 1.086794 22 H 1.114161 1.762912 3.521048 4.559658 3.020688 23 H 2.172482 2.884919 3.020798 3.902407 3.521195 21 22 23 21 H 0.000000 22 H 3.902294 0.000000 23 H 4.559820 2.254204 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056232 1.0502519 0.9696648 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8912651821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255554499043E-01 A.U. after 12 cycles NFock= 11 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=1.19D-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 -0.001694989 -0.000000642 0.000910583 2 6 -0.013962423 0.000814775 -0.013851476 3 6 -0.013966998 -0.000814396 -0.013857068 4 1 -0.000054786 0.000000083 0.000054433 5 1 -0.000172093 0.000129825 0.000107244 6 1 -0.000169543 -0.000000065 0.000148488 7 8 -0.002549828 0.000348093 0.000688543 8 8 -0.002550799 -0.000349825 0.000690269 9 1 -0.000172399 -0.000129882 0.000106914 10 6 0.014624151 -0.004800465 0.010882345 11 1 0.001587618 -0.000476176 0.001052772 12 6 0.014630858 0.004802744 0.010889800 13 1 0.001587684 0.000476280 0.001053096 14 6 0.001852423 -0.000150605 0.001440510 15 1 -0.000852552 0.000064971 0.000214782 16 6 0.001854094 0.000151090 0.001440197 17 1 -0.000852959 -0.000065215 0.000214645 18 6 0.000506216 -0.001209714 0.000170228 19 1 -0.000617200 0.000146316 -0.000275784 20 6 0.000506689 0.001209081 0.000171627 21 1 -0.000617373 -0.000146579 -0.000275844 22 1 0.000542377 -0.000110323 -0.000988500 23 1 0.000541833 0.000110627 -0.000987802 ------------------------------------------------------------------- Cartesian Forces: Max 0.014630858 RMS 0.004711556 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 = 0.000001394 at pt 34 Maximum DWI gradient std dev = 0.003065055 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80455 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376593 -0.000153 0.329702 2 6 0 -0.691319 -0.675016 -1.063580 3 6 0 -0.691400 0.675292 -1.063395 4 1 0 -2.203794 -0.000288 1.413396 5 1 0 -0.208496 1.447295 -1.622789 6 1 0 -3.423158 -0.000178 0.000363 7 8 0 -1.719903 1.167215 -0.242368 8 8 0 -1.719749 -1.167284 -0.242678 9 1 0 -0.208269 -1.446816 -1.623125 10 6 0 1.138249 -1.395548 0.377367 11 1 0 0.960300 -2.460186 0.237617 12 6 0 1.137903 1.395496 0.377694 13 1 0 0.959713 2.460128 0.238199 14 6 0 2.123526 -0.771441 -0.572166 15 1 0 1.997536 -1.155642 -1.601123 16 6 0 2.123389 0.771847 -0.571926 17 1 0 1.997464 1.156343 -1.600779 18 6 0 0.644492 -0.727356 1.440864 19 1 0 0.103399 -1.232770 2.236610 20 6 0 0.644311 0.726937 1.441038 21 1 0 0.103089 1.232031 2.236899 22 1 0 3.129313 1.126350 -0.249564 23 1 0 3.129553 -1.125868 -0.250047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288411 0.000000 3 C 2.288410 1.350307 0.000000 4 H 1.097384 2.979639 2.979637 0.000000 5 H 3.256988 2.247229 1.068694 3.910899 0.000000 6 H 1.097161 3.008376 3.008379 1.866416 3.881218 7 O 1.456452 2.264109 1.404953 2.082971 2.066001 8 O 1.456454 1.404947 2.264103 2.082969 3.320334 9 H 3.256992 1.068693 2.247233 3.910885 2.894112 10 C 3.781999 2.437788 3.116374 3.766876 3.727748 11 H 4.146698 2.758223 3.775178 4.176727 4.482812 12 C 3.781775 3.116142 2.437576 3.766674 2.411929 13 H 4.146359 3.774872 2.757891 4.176424 2.419466 14 C 4.653958 2.859045 3.202835 4.823156 3.385990 15 H 4.918969 2.783864 3.297248 5.298429 3.412086 16 C 4.653897 3.202766 2.859003 4.823091 2.645417 17 H 4.919005 3.297273 2.783914 5.298454 2.225173 18 C 3.300070 2.838903 3.165965 2.939747 3.852618 19 H 3.362440 3.440047 3.893897 2.742231 4.709033 20 C 3.299938 3.165832 2.838833 2.939612 3.260864 21 H 3.362217 3.893722 3.439929 2.741984 3.878223 22 H 5.649740 4.301716 3.932381 5.698840 3.623495 23 H 5.649866 3.932450 4.301789 5.698996 4.432625 6 7 8 9 10 6 H 0.000000 7 O 2.079135 0.000000 8 O 2.079137 2.334499 0.000000 9 H 3.881235 3.320344 2.065997 0.000000 10 C 4.784937 3.888554 2.933378 2.411992 0.000000 11 H 5.032160 4.535627 3.014124 2.419676 1.088417 12 C 4.784722 2.933197 3.888299 3.727491 2.791043 13 H 5.031822 3.013787 4.535292 4.482513 3.862315 14 C 5.629240 4.317303 3.877630 2.645357 1.503959 15 H 5.769210 4.589252 3.957741 2.225049 2.170335 16 C 5.629184 3.877604 4.317214 3.385869 2.563056 17 H 5.769258 3.957804 4.589264 3.412065 3.341176 18 C 4.376026 3.465982 2.935555 3.260805 1.349556 19 H 4.353928 3.902523 3.078153 3.878210 2.134056 20 C 4.375905 2.935508 3.465797 3.852427 2.424935 21 H 4.353717 3.078029 3.902275 4.708816 3.381358 22 H 6.653300 4.849393 5.364159 4.432528 3.273736 23 H 6.653413 5.364281 4.849484 3.623452 2.105152 11 12 13 14 15 11 H 0.000000 12 C 3.862311 0.000000 13 H 4.920314 1.088418 0.000000 14 C 2.204700 2.563065 3.529050 0.000000 15 H 2.481665 3.341106 4.187359 1.105548 0.000000 16 C 3.529046 1.503960 2.204708 1.543288 2.188675 17 H 4.187444 2.170344 2.481657 2.188673 2.311984 18 C 2.133129 2.424929 3.421377 2.498354 3.356761 19 H 2.497360 3.381353 4.285373 3.490410 4.280409 20 C 3.421378 1.349558 2.133133 2.913109 3.824927 21 H 4.285371 2.134059 2.497365 3.998364 4.901054 22 H 4.219621 2.105138 2.593075 2.171932 2.883594 23 H 2.593044 3.273836 4.219711 1.114212 1.762883 16 17 18 19 20 16 C 0.000000 17 H 1.105547 0.000000 18 C 2.913085 3.824976 0.000000 19 H 3.998340 4.901112 1.086940 0.000000 20 C 2.498342 3.356794 1.454293 2.183110 0.000000 21 H 3.490398 4.280439 2.183114 2.464801 1.086939 22 H 1.114214 1.762885 3.531020 4.571943 3.031980 23 H 2.171933 2.883503 3.032081 3.918226 3.531159 21 22 23 21 H 0.000000 22 H 3.918125 0.000000 23 H 4.572097 2.252218 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978422 1.0445135 0.9653803 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4493798250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284976905480E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 -0.001658936 -0.000000557 0.000891446 2 6 -0.013032026 0.000548467 -0.012744082 3 6 -0.013035572 -0.000547983 -0.012748640 4 1 -0.000039288 0.000000073 0.000051500 5 1 -0.000332066 0.000091610 -0.000094680 6 1 -0.000172615 -0.000000070 0.000164896 7 8 -0.002699989 0.000232824 0.000416839 8 8 -0.002700595 -0.000234441 0.000418556 9 1 -0.000332288 -0.000091655 -0.000094904 10 6 0.013598551 -0.004089165 0.010018523 11 1 0.001637298 -0.000448991 0.001095311 12 6 0.013604373 0.004091046 0.010024898 13 1 0.001637437 0.000449119 0.001095671 14 6 0.002090166 -0.000133864 0.001471541 15 1 -0.000829371 0.000076537 0.000227246 16 6 0.002091831 0.000134410 0.001471279 17 1 -0.000829718 -0.000076759 0.000227126 18 6 0.000488263 -0.000891952 0.000256027 19 1 -0.000505166 0.000116984 -0.000232338 20 6 0.000488952 0.000891277 0.000257232 21 1 -0.000505277 -0.000117205 -0.000232382 22 1 0.000518263 -0.000078164 -0.000970841 23 1 0.000517773 0.000078461 -0.000970224 ------------------------------------------------------------------- Cartesian Forces: Max 0.013604373 RMS 0.004368161 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 = 0.002547681 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 = 2.06238 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378342 -0.000153 0.330644 2 6 0 -0.704782 -0.674427 -1.076624 3 6 0 -0.704866 0.674704 -1.076443 4 1 0 -2.204161 -0.000287 1.414038 5 1 0 -0.213280 1.448545 -1.625081 6 1 0 -3.425374 -0.000179 0.002570 7 8 0 -1.722128 1.167371 -0.242137 8 8 0 -1.721974 -1.167441 -0.242445 9 1 0 -0.213056 -1.448066 -1.625420 10 6 0 1.152264 -1.399559 0.387660 11 1 0 0.981173 -2.465749 0.251604 12 6 0 1.151925 1.399509 0.387993 13 1 0 0.980588 2.465692 0.252191 14 6 0 2.125834 -0.771551 -0.570589 15 1 0 1.987181 -1.154712 -1.598537 16 6 0 2.125698 0.771957 -0.570349 17 1 0 1.987104 1.155410 -1.598195 18 6 0 0.645019 -0.728205 1.441160 19 1 0 0.097523 -1.231510 2.234043 20 6 0 0.644838 0.727785 1.441336 21 1 0 0.097212 1.230768 2.234332 22 1 0 3.136128 1.125682 -0.261564 23 1 0 3.136362 -1.125197 -0.262039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288198 0.000000 3 C 2.288197 1.349131 0.000000 4 H 1.097307 2.984292 2.984291 0.000000 5 H 3.257465 2.247085 1.068406 3.911390 0.000000 6 H 1.097228 3.003480 3.003481 1.866441 3.881443 7 O 1.456642 2.263533 1.404852 2.082954 2.065966 8 O 1.456644 1.404847 2.263527 2.082952 3.321328 9 H 3.257468 1.068405 2.247088 3.911377 2.896611 10 C 3.798259 2.473573 3.145648 3.778493 3.745335 11 H 4.167943 2.795616 3.803798 4.192387 4.502262 12 C 3.798042 3.145421 2.473376 3.778295 2.432828 13 H 4.167608 3.803494 2.795293 4.192085 2.446233 14 C 4.657776 2.877132 3.218758 4.825189 3.392968 15 H 4.910452 2.783834 3.296432 5.289202 3.408765 16 C 4.657716 3.218689 2.877096 4.825125 2.653498 17 H 4.910485 3.296452 2.783884 5.289224 2.219987 18 C 3.302123 2.857287 3.182557 2.940821 3.857039 19 H 3.356944 3.451746 3.903434 2.736068 4.708729 20 C 3.301992 3.182420 2.857224 2.940686 3.264778 21 H 3.356719 3.903254 3.451632 2.735818 3.878002 22 H 5.659293 4.319410 3.952296 5.709128 3.630696 23 H 5.659413 3.952357 4.319483 5.709277 4.438708 6 7 8 9 10 6 H 0.000000 7 O 2.079447 0.000000 8 O 2.079448 2.334812 0.000000 9 H 3.881458 3.321337 2.065963 0.000000 10 C 4.802222 3.904857 2.951637 2.432887 0.000000 11 H 5.055562 4.555346 3.039193 2.446442 1.088367 12 C 4.802014 2.951462 3.904610 3.745088 2.799068 13 H 5.055228 3.038860 4.555015 4.501967 3.871433 14 C 5.633776 4.321355 3.882014 2.653440 1.503486 15 H 5.761271 4.581579 3.949301 2.219870 2.168413 16 C 5.633722 3.881989 4.321269 3.392852 2.565314 17 H 5.761315 3.949360 4.581589 3.408743 3.341922 18 C 4.378089 3.468440 2.937705 3.264721 1.348287 19 H 4.348155 3.898362 3.073706 3.877990 2.133038 20 C 4.377968 2.937660 3.468256 3.856851 2.427614 21 H 4.347942 3.073583 3.898111 4.708513 3.382596 22 H 6.662630 4.858474 5.372144 4.438616 3.276286 23 H 6.662737 5.372261 4.858559 3.630654 2.105713 11 12 13 14 15 11 H 0.000000 12 C 3.871431 0.000000 13 H 4.931441 1.088368 0.000000 14 C 2.203759 2.565323 3.531048 0.000000 15 H 2.480704 3.341855 4.188764 1.105764 0.000000 16 C 3.531045 1.503487 2.203766 1.543508 2.188243 17 H 4.188847 2.168421 2.480694 2.188241 2.310121 18 C 2.132394 2.427608 3.424505 2.498364 3.350084 19 H 2.496847 3.382592 4.286822 3.491642 4.273801 20 C 3.424506 1.348288 2.132397 2.913623 3.819228 21 H 4.286821 2.133040 2.496853 3.999021 4.894219 22 H 4.219662 2.105699 2.589580 2.171563 2.882320 23 H 2.589546 3.276381 4.219748 1.114197 1.762871 16 17 18 19 20 16 C 0.000000 17 H 1.105763 0.000000 18 C 2.913600 3.819276 0.000000 19 H 3.998998 4.894277 1.087075 0.000000 20 C 2.498354 3.350117 1.455990 2.183295 0.000000 21 H 3.491632 4.273831 2.183298 2.462278 1.087074 22 H 1.114199 1.762873 3.541439 4.584488 3.043799 23 H 2.171564 2.882233 3.043892 3.933989 3.541570 21 22 23 21 H 0.000000 22 H 3.933898 0.000000 23 H 4.584634 2.250879 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902602 1.0385785 0.9610010 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9968772830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312317301004E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001598030 -0.000000473 0.000863717 2 6 -0.012057749 0.000369797 -0.011573966 3 6 -0.012060413 -0.000369286 -0.011577558 4 1 -0.000019204 0.000000065 0.000047411 5 1 -0.000446088 0.000063204 -0.000244168 6 1 -0.000173017 -0.000000075 0.000180793 7 8 -0.002802987 0.000133794 0.000138583 8 8 -0.002803281 -0.000135251 0.000140263 9 1 -0.000446251 -0.000063236 -0.000244319 10 6 0.012530412 -0.003397906 0.009148825 11 1 0.001635706 -0.000405942 0.001100432 12 6 0.012535405 0.003399416 0.009154193 13 1 0.001635896 0.000406084 0.001100808 14 6 0.002245892 -0.000109919 0.001457588 15 1 -0.000785792 0.000082848 0.000235913 16 6 0.002247479 0.000110498 0.001457362 17 1 -0.000786079 -0.000083048 0.000235809 18 6 0.000493829 -0.000656083 0.000308017 19 1 -0.000402698 0.000090440 -0.000191388 20 6 0.000494687 0.000655409 0.000309044 21 1 -0.000402750 -0.000090620 -0.000191415 22 1 0.000482731 -0.000049555 -0.000928237 23 1 0.000482304 0.000049840 -0.000927706 ------------------------------------------------------------------- Cartesian Forces: Max 0.012535405 RMS 0.004013602 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 = 0.002303395 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 = 2.32023 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380158 -0.000154 0.331632 2 6 0 -0.718243 -0.673989 -1.089417 3 6 0 -0.718330 0.674266 -1.089240 4 1 0 -2.204260 -0.000287 1.414673 5 1 0 -0.219836 1.449449 -1.629227 6 1 0 -3.427770 -0.000180 0.005181 7 8 0 -1.724618 1.167463 -0.242126 8 8 0 -1.724464 -1.167534 -0.242433 9 1 0 -0.219614 -1.448969 -1.629567 10 6 0 1.166232 -1.403138 0.397815 11 1 0 1.003494 -2.471213 0.266623 12 6 0 1.165897 1.403089 0.398153 13 1 0 1.002911 2.471159 0.267215 14 6 0 2.128476 -0.771639 -0.568911 15 1 0 1.976643 -1.153664 -1.595672 16 6 0 2.128342 0.772046 -0.568671 17 1 0 1.976563 1.154360 -1.595332 18 6 0 0.645604 -0.728875 1.441543 19 1 0 0.092495 -1.230472 2.231775 20 6 0 0.645425 0.728455 1.441720 21 1 0 0.092184 1.229728 2.232064 22 1 0 3.143020 1.125320 -0.273865 23 1 0 3.143248 -1.124831 -0.274333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288099 0.000000 3 C 2.288098 1.348255 0.000000 4 H 1.097232 2.988744 2.988744 0.000000 5 H 3.257807 2.246951 1.068172 3.912160 0.000000 6 H 1.097297 2.998950 2.998950 1.866453 3.881180 7 O 1.456797 2.263103 1.404799 2.082949 2.065898 8 O 1.456798 1.404795 2.263098 2.082948 3.322002 9 H 3.257809 1.068171 2.246953 3.912148 2.898418 10 C 3.814397 2.508936 3.174667 3.789750 3.763952 11 H 4.190401 2.834297 3.833677 4.208703 4.523536 12 C 3.814187 3.174445 2.508752 3.789556 2.456151 13 H 4.190071 3.833376 2.833984 4.208402 2.476993 14 C 4.661968 2.895561 3.235072 4.827234 3.401775 15 H 4.901714 2.783665 3.295555 5.279432 3.406147 16 C 4.661910 3.235002 2.895530 4.827172 2.664131 17 H 4.901745 3.295570 2.783714 5.279452 2.216392 18 C 3.304266 2.875561 3.199059 2.941647 3.863121 19 H 3.352348 3.463710 3.913388 2.730585 4.710293 20 C 3.304136 3.198920 2.875503 2.941513 3.270966 21 H 3.352122 3.913204 3.463600 2.730332 3.880103 22 H 5.669110 4.337279 3.972192 5.719401 3.640174 23 H 5.669224 3.972245 4.337350 5.719543 4.446682 6 7 8 9 10 6 H 0.000000 7 O 2.079730 0.000000 8 O 2.079731 2.334996 0.000000 9 H 3.881193 3.322010 2.065895 0.000000 10 C 4.819471 3.921036 2.970109 2.456206 0.000000 11 H 5.080399 4.576175 3.066019 2.477199 1.088338 12 C 4.819271 2.969942 3.920796 3.763712 2.806227 13 H 5.080070 3.065692 4.575850 4.523246 3.879936 14 C 5.638848 4.325880 3.886961 2.664075 1.503085 15 H 5.753341 4.573735 3.940767 2.216280 2.166332 16 C 5.638796 3.886938 4.325796 3.401662 2.567328 17 H 5.753383 3.940821 4.573743 3.406125 3.342165 18 C 4.380241 3.471136 2.940309 3.270910 1.347238 19 H 4.343225 3.895147 3.070343 3.880093 2.132166 20 C 4.380122 2.940266 3.470953 3.862935 2.429951 21 H 4.343012 3.070221 3.894895 4.710078 3.383789 22 H 6.672323 4.867923 5.380573 4.446594 3.279016 23 H 6.672424 5.380684 4.868003 3.640132 2.106616 11 12 13 14 15 11 H 0.000000 12 C 3.879935 0.000000 13 H 4.942372 1.088339 0.000000 14 C 2.202783 2.567336 3.532951 0.000000 15 H 2.480141 3.342101 4.190208 1.106000 0.000000 16 C 3.532949 1.503085 2.202790 1.543685 2.187716 17 H 4.190289 2.166340 2.480128 2.187713 2.308024 18 C 2.131728 2.429946 3.427379 2.498531 3.343170 19 H 2.496233 3.383785 4.288406 3.492791 4.266763 20 C 3.427381 1.347239 2.131731 2.914165 3.813170 21 H 4.288404 2.132168 2.496238 3.999677 4.887055 22 H 4.219568 2.106604 2.585365 2.171360 2.881211 23 H 2.585329 3.279105 4.219651 1.114128 1.762877 16 17 18 19 20 16 C 0.000000 17 H 1.105999 0.000000 18 C 2.914144 3.813218 0.000000 19 H 3.999656 4.887113 1.087197 0.000000 20 C 2.498522 3.343203 1.457330 2.183417 0.000000 21 H 3.492782 4.266793 2.183420 2.460200 1.087196 22 H 1.114130 1.762879 3.552146 4.597139 3.055931 23 H 2.171361 2.881128 3.056016 3.949535 3.552270 21 22 23 21 H 0.000000 22 H 3.949453 0.000000 23 H 4.597278 2.250150 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829263 1.0324669 0.9565349 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5369171085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337523018783E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 -0.001519351 -0.000000403 0.000831126 2 6 -0.011083030 0.000250330 -0.010409455 3 6 -0.011084971 -0.000249842 -0.010412178 4 1 0.000003802 0.000000059 0.000042551 5 1 -0.000520531 0.000043076 -0.000346375 6 1 -0.000171320 -0.000000076 0.000196045 7 8 -0.002873634 0.000056840 -0.000130475 8 8 -0.002873679 -0.000058112 -0.000128846 9 1 -0.000520655 -0.000043094 -0.000346480 10 6 0.011471592 -0.002764564 0.008303154 11 1 0.001592704 -0.000353369 0.001075641 12 6 0.011475844 0.002765757 0.008307623 13 1 0.001592925 0.000353510 0.001076014 14 6 0.002332253 -0.000084370 0.001411735 15 1 -0.000727725 0.000084336 0.000240859 16 6 0.002333714 0.000084955 0.001411537 17 1 -0.000727955 -0.000084513 0.000240770 18 6 0.000521191 -0.000482902 0.000340880 19 1 -0.000313062 0.000067683 -0.000154666 20 6 0.000522160 0.000482255 0.000341750 21 1 -0.000313061 -0.000067824 -0.000154675 22 1 0.000441577 -0.000026838 -0.000868490 23 1 0.000441212 0.000027106 -0.000868045 ------------------------------------------------------------------- Cartesian Forces: Max 0.011475844 RMS 0.003664694 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002270916 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 = 2.57809 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382034 -0.000154 0.332668 2 6 0 -0.731707 -0.673658 -1.101935 3 6 0 -0.731796 0.673936 -1.101761 4 1 0 -2.204007 -0.000286 1.415292 5 1 0 -0.227920 1.450091 -1.634938 6 1 0 -3.430351 -0.000181 0.008255 7 8 0 -1.727392 1.167500 -0.242361 8 8 0 -1.727238 -1.167572 -0.242667 9 1 0 -0.227699 -1.449612 -1.635280 10 6 0 1.180158 -1.406286 0.407842 11 1 0 1.026955 -2.476456 0.282454 12 6 0 1.179828 1.406239 0.408186 13 1 0 1.026376 2.476403 0.283051 14 6 0 2.131433 -0.771702 -0.567148 15 1 0 1.966077 -1.152541 -1.592529 16 6 0 2.131301 0.772109 -0.566909 17 1 0 1.965994 1.153235 -1.592189 18 6 0 0.646286 -0.729406 1.442005 19 1 0 0.088272 -1.229640 2.229797 20 6 0 0.646108 0.728985 1.442183 21 1 0 0.087961 1.228894 2.230086 22 1 0 3.149932 1.125223 -0.286303 23 1 0 3.150154 -1.124730 -0.286766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288072 0.000000 3 C 2.288071 1.347594 0.000000 4 H 1.097163 2.992913 2.992914 0.000000 5 H 3.258050 2.246821 1.067982 3.913108 0.000000 6 H 1.097367 2.994791 2.994790 1.866460 3.880585 7 O 1.456925 2.262768 1.404772 2.082954 2.065803 8 O 1.456926 1.404769 2.262764 2.082953 3.322429 9 H 3.258052 1.067981 2.246822 3.913096 2.899702 10 C 3.830413 2.543895 3.203403 3.800573 3.783453 11 H 4.213763 2.873936 3.864483 4.225382 4.546303 12 C 3.830209 3.203187 2.543721 3.800383 2.481539 13 H 4.213437 3.864186 2.873633 4.225083 2.511027 14 C 4.666512 2.914307 3.251732 4.829202 3.412197 15 H 4.892898 2.783533 3.294753 5.269182 3.404279 16 C 4.666456 3.251663 2.914280 4.829141 2.676988 17 H 4.892926 3.294766 2.783581 5.269199 2.214319 18 C 3.306532 2.893719 3.215467 2.942193 3.870662 19 H 3.348603 3.475906 3.923697 2.725669 4.713503 20 C 3.306404 3.215326 2.893666 2.942059 3.279115 21 H 3.348377 3.923510 3.475800 2.725416 3.884214 22 H 5.679106 4.355268 3.992048 5.729473 3.651608 23 H 5.679214 3.992095 4.355337 5.729609 4.456305 6 7 8 9 10 6 H 0.000000 7 O 2.079990 0.000000 8 O 2.079990 2.335073 0.000000 9 H 3.880597 3.322435 2.065801 0.000000 10 C 4.836692 3.937129 2.988829 2.481589 0.000000 11 H 5.106339 4.597856 3.094270 2.511229 1.088328 12 C 4.836498 2.988668 3.936896 3.783222 2.812524 13 H 5.106016 3.093950 4.597535 4.546019 3.887737 14 C 5.644446 4.330880 3.892473 2.676933 1.502740 15 H 5.745597 4.565880 3.932293 2.214212 2.164149 16 C 5.644397 3.892451 4.330799 3.412088 2.569089 17 H 5.745636 3.932345 4.565887 3.404256 3.341977 18 C 4.382508 3.474146 2.943421 3.279059 1.346358 19 H 4.339070 3.892876 3.068063 3.884205 2.131417 20 C 4.382391 2.943380 3.473963 3.870478 2.431964 21 H 4.338857 3.067943 3.892622 4.713288 3.384913 22 H 6.682322 4.877705 5.389398 4.456221 3.281827 23 H 6.682417 5.389504 4.877780 3.651566 2.107757 11 12 13 14 15 11 H 0.000000 12 C 3.887737 0.000000 13 H 4.952860 1.088329 0.000000 14 C 2.201790 2.569096 3.534711 0.000000 15 H 2.479972 3.341916 4.191668 1.106249 0.000000 16 C 3.534710 1.502741 2.201797 1.543812 2.187116 17 H 4.191747 2.164156 2.479957 2.187113 2.305777 18 C 2.131115 2.431960 3.429994 2.498829 3.336059 19 H 2.495560 3.384910 4.290060 3.493868 4.259375 20 C 3.429995 1.346358 2.131118 2.914733 3.806828 21 H 4.290058 2.131418 2.495565 4.000335 4.879645 22 H 4.219314 2.107746 2.580570 2.171299 2.880269 23 H 2.580533 3.281912 4.219394 1.114018 1.762903 16 17 18 19 20 16 C 0.000000 17 H 1.106248 0.000000 18 C 2.914713 3.806876 0.000000 19 H 4.000316 4.879704 1.087303 0.000000 20 C 2.498821 3.336092 1.458391 2.183512 0.000000 21 H 3.493861 4.259404 2.183515 2.458534 1.087303 22 H 1.114019 1.762905 3.562997 4.609762 3.068193 23 H 2.171300 2.880189 3.068271 3.964747 3.563113 21 22 23 21 H 0.000000 22 H 3.964672 0.000000 23 H 4.609893 2.249953 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758665 1.0261913 0.9519826 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0715286541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360615699362E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-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 -0.001428807 -0.000000345 0.000796357 2 6 -0.010133540 0.000170131 -0.009291807 3 6 -0.010134908 -0.000169694 -0.009293797 4 1 0.000028162 0.000000053 0.000037209 5 1 -0.000563083 0.000029244 -0.000409537 6 1 -0.000167951 -0.000000076 0.000210451 7 8 -0.002921916 0.000002645 -0.000380130 8 8 -0.002921770 -0.000003729 -0.000378575 9 1 -0.000563180 -0.000029250 -0.000409615 10 6 0.010449396 -0.002207471 0.007497509 11 1 0.001518239 -0.000296808 0.001028377 12 6 0.010452998 0.002208404 0.007501196 13 1 0.001518478 0.000296939 0.001028735 14 6 0.002363162 -0.000061135 0.001346382 15 1 -0.000660459 0.000081914 0.000242297 16 6 0.002364472 0.000061703 0.001346211 17 1 -0.000660637 -0.000082071 0.000242223 18 6 0.000568336 -0.000356305 0.000363598 19 1 -0.000236909 0.000049069 -0.000122880 20 6 0.000569373 0.000355710 0.000364338 21 1 -0.000236864 -0.000049176 -0.000122870 22 1 0.000398858 -0.000010470 -0.000798018 23 1 0.000398550 0.000010716 -0.000797654 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452998 RMS 0.003330933 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002386839 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 = 2.83595 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383960 -0.000155 0.333758 2 6 0 -0.745181 -0.673406 -1.114164 3 6 0 -0.745272 0.673685 -1.113993 4 1 0 -2.203323 -0.000285 1.415884 5 1 0 -0.237321 1.450539 -1.641952 6 1 0 -3.433122 -0.000182 0.011857 7 8 0 -1.730478 1.167495 -0.242868 8 8 0 -1.730324 -1.167569 -0.243172 9 1 0 -0.237102 -1.450060 -1.642295 10 6 0 1.194050 -1.409018 0.417748 11 1 0 1.051265 -2.481378 0.298892 12 6 0 1.193725 1.408972 0.418097 13 1 0 1.050690 2.481327 0.299495 14 6 0 2.134690 -0.771741 -0.565310 15 1 0 1.955631 -1.151384 -1.589106 16 6 0 2.134560 0.772149 -0.565071 17 1 0 1.955545 1.152076 -1.588768 18 6 0 0.647107 -0.729827 1.442550 19 1 0 0.084808 -1.228992 2.228096 20 6 0 0.646931 0.729405 1.442729 21 1 0 0.084498 1.228245 2.228385 22 1 0 3.156834 1.125342 -0.298734 23 1 0 3.157051 -1.124845 -0.299192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288087 0.000000 3 C 2.288087 1.347091 0.000000 4 H 1.097100 2.996734 2.996736 0.000000 5 H 3.258221 2.246692 1.067829 3.914131 0.000000 6 H 1.097433 2.991017 2.991016 1.866467 3.879797 7 O 1.457032 2.262495 1.404755 2.082967 2.065688 8 O 1.457033 1.404752 2.262492 2.082966 3.322669 9 H 3.258222 1.067829 2.246694 3.914120 2.900599 10 C 3.846311 2.578468 3.231849 3.810898 3.803716 11 H 4.237742 2.914225 3.895922 4.242150 4.570263 12 C 3.846113 3.231637 2.578304 3.810711 2.508670 13 H 4.237422 3.895629 2.913931 4.241853 2.547688 14 C 4.671389 2.933355 3.268713 4.831007 3.424051 15 H 4.884136 2.783598 3.294159 5.258507 3.403210 16 C 4.671335 3.268645 2.933332 4.830948 2.691785 17 H 4.884163 3.294170 2.783645 5.258522 2.213723 18 C 3.308960 2.911776 3.231791 2.942430 3.879480 19 H 3.345650 3.488303 3.934306 2.721204 4.718149 20 C 3.308833 3.231649 2.911727 2.942297 3.288950 21 H 3.345424 3.934117 3.488200 2.720949 3.890050 22 H 5.689217 4.373345 4.011866 5.739184 3.664734 23 H 5.689320 4.011906 4.373412 5.739314 4.467367 6 7 8 9 10 6 H 0.000000 7 O 2.080229 0.000000 8 O 2.080229 2.335064 0.000000 9 H 3.879808 3.322674 2.065686 0.000000 10 C 4.853894 3.953188 3.007836 2.508717 0.000000 11 H 5.133074 4.620159 3.123646 2.547884 1.088334 12 C 4.853706 3.007682 3.952961 3.803491 2.817989 13 H 5.132756 3.123332 4.619844 4.569985 3.894781 14 C 5.650571 4.336373 3.898562 2.691731 1.502441 15 H 5.738206 4.558174 3.924036 2.213620 2.161908 16 C 5.650524 3.898542 4.336294 3.423945 2.570599 17 H 5.738243 3.924085 4.558180 3.403186 3.341434 18 C 4.384921 3.477553 2.947110 3.288895 1.345610 19 H 4.335610 3.891539 3.066862 3.890042 2.130771 20 C 4.384805 2.947071 3.477371 3.879298 2.433676 21 H 4.335398 3.066744 3.891284 4.717935 3.385951 22 H 6.692592 4.887813 5.398596 4.467287 3.284638 23 H 6.692682 5.398697 4.887882 3.664692 2.109059 11 12 13 14 15 11 H 0.000000 12 C 3.894782 0.000000 13 H 4.962705 1.088334 0.000000 14 C 2.200799 2.570605 3.536297 0.000000 15 H 2.480181 3.341375 4.193128 1.106504 0.000000 16 C 3.536296 1.502442 2.200804 1.543889 2.186468 17 H 4.193205 2.161914 2.480164 2.186465 2.303460 18 C 2.130546 2.433671 3.432341 2.499232 3.328796 19 H 2.494862 3.385948 4.291724 3.494883 4.251709 20 C 3.432342 1.345610 2.130548 2.915319 3.800275 21 H 4.291722 2.130772 2.494866 4.000995 4.872064 22 H 4.218887 2.109049 2.575348 2.171351 2.879485 23 H 2.575310 3.284719 4.218964 1.113877 1.762950 16 17 18 19 20 16 C 0.000000 17 H 1.106503 0.000000 18 C 2.915302 3.800324 0.000000 19 H 4.000978 4.872124 1.087395 0.000000 20 C 2.499225 3.328828 1.459232 2.183598 0.000000 21 H 3.494878 4.251738 2.183600 2.457236 1.087394 22 H 1.113879 1.762952 3.573857 4.622240 3.080434 23 H 2.171351 2.879408 3.080507 3.979536 3.573966 21 22 23 21 H 0.000000 22 H 3.979468 0.000000 23 H 4.622365 2.250187 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8690908 1.0197587 0.9473392 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6018567183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381663072606E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001331352 -0.000000299 0.000761242 2 6 -0.009224631 0.000115910 -0.008244440 3 6 -0.009225555 -0.000115539 -0.008245840 4 1 0.000052523 0.000000049 0.000031592 5 1 -0.000581093 0.000019874 -0.000442385 6 1 -0.000163231 -0.000000074 0.000223751 7 8 -0.002953596 -0.000031335 -0.000604327 8 8 -0.002953308 0.000030434 -0.000602870 9 1 -0.000581175 -0.000019871 -0.000442450 10 6 0.009476903 -0.001732357 0.006739314 11 1 0.001421527 -0.000240664 0.000965288 12 6 0.009479945 0.001733081 0.006742341 13 1 0.001421770 0.000240781 0.000965620 14 6 0.002351657 -0.000042299 0.001271987 15 1 -0.000588408 0.000076731 0.000240550 16 6 0.002352810 0.000042829 0.001271843 17 1 -0.000588541 -0.000076868 0.000240488 18 6 0.000632529 -0.000263891 0.000381398 19 1 -0.000173295 0.000034500 -0.000095950 20 6 0.000633591 0.000263364 0.000382042 21 1 -0.000173215 -0.000034579 -0.000095923 22 1 0.000357200 0.000000274 -0.000721782 23 1 0.000356944 -0.000000052 -0.000721489 ------------------------------------------------------------------- Cartesian Forces: Max 0.009479945 RMS 0.003017324 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 = 0.002592731 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 = 3.09381 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385932 -0.000155 0.334905 2 6 0 -0.758669 -0.673213 -1.126098 3 6 0 -0.758761 0.673492 -1.125928 4 1 0 -2.202131 -0.000284 1.416443 5 1 0 -0.247862 1.450845 -1.650045 6 1 0 -3.436089 -0.000184 0.016056 7 8 0 -1.733907 1.167460 -0.243669 8 8 0 -1.733752 -1.167534 -0.243972 9 1 0 -0.247644 -1.450366 -1.650389 10 6 0 1.207912 -1.411358 0.427534 11 1 0 1.076149 -2.485906 0.315747 12 6 0 1.207591 1.411314 0.427887 13 1 0 1.075577 2.485857 0.316356 14 6 0 2.138238 -0.771757 -0.563398 15 1 0 1.945437 -1.150227 -1.585408 16 6 0 2.138109 0.772166 -0.563159 17 1 0 1.945349 1.150917 -1.585072 18 6 0 0.648118 -0.730160 1.443183 19 1 0 0.082062 -1.228502 2.226657 20 6 0 0.647943 0.729738 1.443363 21 1 0 0.081753 1.227754 2.226947 22 1 0 3.163711 1.125626 -0.311026 23 1 0 3.163923 -1.125125 -0.311479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288126 0.000000 3 C 2.288126 1.346704 0.000000 4 H 1.097045 3.000155 3.000157 0.000000 5 H 3.258339 2.246568 1.067705 3.915136 0.000000 6 H 1.097495 2.987652 2.987650 1.866477 3.878940 7 O 1.457124 2.262266 1.404740 2.082986 2.065558 8 O 1.457124 1.404738 2.262263 2.082986 3.322774 9 H 3.258340 1.067705 2.246569 3.915126 2.901211 10 C 3.862096 2.612675 3.260007 3.820662 3.824633 11 H 4.262080 2.954882 3.927736 4.258751 4.595145 12 C 3.861903 3.259800 2.612520 3.820478 2.537263 13 H 4.261766 3.927449 2.954598 4.258457 2.586402 14 C 4.676584 2.952696 3.285999 4.832571 3.437184 15 H 4.875555 2.784008 3.293897 5.247457 3.402987 16 C 4.676532 3.285931 2.952677 4.832513 2.708281 17 H 4.875580 3.293906 2.784054 5.247470 2.214577 18 C 3.311593 2.929761 3.248058 2.942338 3.889425 19 H 3.343434 3.500877 3.945173 2.717075 4.724042 20 C 3.311468 3.247916 2.929716 2.942206 3.300248 21 H 3.343210 3.944983 3.500777 2.716821 3.897368 22 H 5.699399 4.391494 4.031659 5.748398 3.679343 23 H 5.699497 4.031694 4.391559 5.748523 4.479694 6 7 8 9 10 6 H 0.000000 7 O 2.080450 0.000000 8 O 2.080450 2.334994 0.000000 9 H 3.878950 3.322778 2.065556 0.000000 10 C 4.871085 3.969271 3.027170 2.537307 0.000000 11 H 5.160322 4.642891 3.153876 2.586593 1.088352 12 C 4.870903 3.027022 3.969049 3.824415 2.822672 13 H 5.160011 3.153569 4.642582 4.594873 3.901046 14 C 5.657227 4.342384 3.905251 2.708228 1.502180 15 H 5.731328 4.550770 3.916145 2.214478 2.159646 16 C 5.657181 3.905232 4.342307 3.437082 2.571870 17 H 5.731363 3.916192 4.550775 3.402963 3.340606 18 C 4.387517 3.481447 2.951456 3.300193 1.344970 19 H 4.332771 3.891129 3.066741 3.897360 2.130215 20 C 4.387403 2.951421 3.481266 3.889246 2.435111 21 H 4.332561 3.066626 3.890874 4.723829 3.386891 22 H 6.703118 4.898259 5.408163 4.479617 3.287387 23 H 6.703203 5.408260 4.898324 3.679301 2.110462 11 12 13 14 15 11 H 0.000000 12 C 3.901048 0.000000 13 H 4.971763 1.088352 0.000000 14 C 2.199827 2.571876 3.537692 0.000000 15 H 2.480744 3.340548 4.194577 1.106760 0.000000 16 C 3.537692 1.502180 2.199832 1.543922 2.185797 17 H 4.194652 2.159652 2.480725 2.185795 2.301144 18 C 2.130015 2.435107 3.434418 2.499711 3.321424 19 H 2.494163 3.386889 4.293342 3.495838 4.243835 20 C 3.434420 1.344970 2.130017 2.915914 3.793576 21 H 4.293341 2.130216 2.494167 4.001649 4.864377 22 H 4.218285 2.110453 2.569852 2.171485 2.878845 23 H 2.569814 3.287463 4.218359 1.113715 1.763018 16 17 18 19 20 16 C 0.000000 17 H 1.106759 0.000000 18 C 2.915899 3.793625 0.000000 19 H 4.001634 4.864437 1.087472 0.000000 20 C 2.499705 3.321457 1.459898 2.183683 0.000000 21 H 3.495833 4.243864 2.183685 2.456256 1.087471 22 H 1.113716 1.763019 3.584606 4.634470 3.092523 23 H 2.171485 2.878771 3.092590 3.993832 3.584709 21 22 23 21 H 0.000000 22 H 3.993770 0.000000 23 H 4.634589 2.250751 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8625987 1.0131721 0.9425961 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1283887393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400761782738E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 -0.001231043 -0.000000259 0.000726856 2 6 -0.008365509 0.000078981 -0.007279386 3 6 -0.008366102 -0.000078677 -0.007280335 4 1 0.000075780 0.000000045 0.000025816 5 1 -0.000580876 0.000013523 -0.000452752 6 1 -0.000157374 -0.000000072 0.000235636 7 8 -0.002971326 -0.000049199 -0.000799804 8 8 -0.002970943 0.000048462 -0.000798469 9 1 -0.000580948 -0.000013516 -0.000452810 10 6 0.008559502 -0.001337317 0.006030999 11 1 0.001310568 -0.000188122 0.000891933 12 6 0.008562069 0.001337877 0.006033479 13 1 0.001310805 0.000188223 0.000892233 14 6 0.002309021 -0.000028459 0.001196434 15 1 -0.000515016 0.000069919 0.000235962 16 6 0.002310021 0.000028935 0.001196318 17 1 -0.000515112 -0.000070038 0.000235911 18 6 0.000710159 -0.000196428 0.000397314 19 1 -0.000120510 0.000023527 -0.000073287 20 6 0.000711211 0.000195983 0.000397887 21 1 -0.000120406 -0.000023583 -0.000073245 22 1 0.000318121 0.000006617 -0.000643460 23 1 0.000317909 -0.000006420 -0.000643230 ------------------------------------------------------------------- Cartesian Forces: Max 0.008562069 RMS 0.002726191 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 = 0.002845542 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 = 3.35167 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387943 -0.000155 0.336118 2 6 0 -0.772175 -0.673063 -1.137735 3 6 0 -0.772268 0.673343 -1.137567 4 1 0 -2.200358 -0.000283 1.416960 5 1 0 -0.259394 1.451047 -1.659025 6 1 0 -3.439260 -0.000185 0.020921 7 8 0 -1.737714 1.167406 -0.244785 8 8 0 -1.737559 -1.167481 -0.245086 9 1 0 -0.259178 -1.450567 -1.659370 10 6 0 1.221737 -1.413338 0.437194 11 1 0 1.101351 -2.489994 0.332842 12 6 0 1.221420 1.413294 0.437551 13 1 0 1.100784 2.489947 0.333457 14 6 0 2.142073 -0.771755 -0.561406 15 1 0 1.935624 -1.149096 -1.581440 16 6 0 2.141945 0.772164 -0.561168 17 1 0 1.935534 1.149783 -1.581105 18 6 0 0.649373 -0.730424 1.443917 19 1 0 0.080007 -1.228143 2.225473 20 6 0 0.649200 0.730000 1.444097 21 1 0 0.079701 1.227394 2.225764 22 1 0 3.170560 1.126030 -0.323055 23 1 0 3.170768 -1.125525 -0.323504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288177 0.000000 3 C 2.288176 1.346406 0.000000 4 H 1.096999 3.003132 3.003135 0.000000 5 H 3.258420 2.246448 1.067606 3.916041 0.000000 6 H 1.097550 2.984726 2.984724 1.866494 3.878122 7 O 1.457205 2.262068 1.404722 2.083010 2.065419 8 O 1.457205 1.404720 2.262065 2.083010 3.322782 9 H 3.258421 1.067605 2.246449 3.916032 2.901614 10 C 3.877769 2.646526 3.287881 3.829804 3.846113 11 H 4.286546 2.995653 3.959703 4.274956 4.620711 12 C 3.877581 3.287680 2.646378 3.829623 2.567074 13 H 4.286238 3.959422 2.995378 4.274665 2.626668 14 C 4.682089 2.972329 3.303581 4.833819 3.451472 15 H 4.867271 2.784898 3.294083 5.236078 3.403655 16 C 4.682039 3.303515 2.972312 4.833763 2.726281 17 H 4.867295 3.294091 2.784944 5.236091 2.216877 18 C 3.314483 2.947714 3.264304 2.941904 3.900374 19 H 3.341915 3.513617 3.956268 2.713190 4.731023 20 C 3.314360 3.264162 2.947672 2.941773 3.312827 21 H 3.341693 3.956079 3.513519 2.712937 3.905969 22 H 5.709620 4.409717 4.051450 5.756995 3.695273 23 H 5.709714 4.051481 4.409780 5.757116 4.493145 6 7 8 9 10 6 H 0.000000 7 O 2.080655 0.000000 8 O 2.080655 2.334887 0.000000 9 H 3.878131 3.322785 2.065417 0.000000 10 C 4.888269 3.985434 3.046865 2.567115 0.000000 11 H 5.187830 4.665889 3.184721 2.626853 1.088380 12 C 4.888092 3.046723 3.985217 3.845901 2.826633 13 H 5.187527 3.184423 4.665585 4.620445 3.906537 14 C 5.664424 4.348947 3.912570 2.726228 1.501949 15 H 5.725114 4.543813 3.908766 2.216780 2.157393 16 C 5.664380 3.912553 4.348872 3.451374 2.572923 17 H 5.725148 3.908812 4.543817 3.403632 3.339556 18 C 4.390340 3.485922 2.956551 3.312773 1.344419 19 H 4.330493 3.891650 3.067718 3.905961 2.129738 20 C 4.390228 2.956519 3.485741 3.900197 2.436299 21 H 4.330285 3.067607 3.891396 4.730812 3.387727 22 H 6.713896 4.909073 5.418109 4.493073 3.290028 23 H 6.713977 5.418203 4.909133 3.695230 2.111924 11 12 13 14 15 11 H 0.000000 12 C 3.906538 0.000000 13 H 4.979942 1.088380 0.000000 14 C 2.198893 2.572927 3.538893 0.000000 15 H 2.481632 3.339499 4.196001 1.107012 0.000000 16 C 3.538894 1.501950 2.198897 1.543919 2.185124 17 H 4.196074 2.157398 2.481611 2.185121 2.298880 18 C 2.129521 2.436296 3.436231 2.500236 3.313987 19 H 2.493484 3.387725 4.294870 3.496727 4.235818 20 C 3.436232 1.344419 2.129522 2.916502 3.786788 21 H 4.294868 2.129739 2.493487 4.002286 4.856640 22 H 4.217519 2.111916 2.564226 2.171678 2.878333 23 H 2.564188 3.290101 4.217591 1.113537 1.763105 16 17 18 19 20 16 C 0.000000 17 H 1.107011 0.000000 18 C 2.916488 3.786838 0.000000 19 H 4.002272 4.856702 1.087535 0.000000 20 C 2.500231 3.314019 1.460424 2.183770 0.000000 21 H 3.496723 4.235846 2.183772 2.455537 1.087535 22 H 1.113538 1.763106 3.595135 4.646358 3.104340 23 H 2.171678 2.878262 3.104403 4.007570 3.595232 21 22 23 21 H 0.000000 22 H 4.007513 0.000000 23 H 4.646471 2.251555 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563829 1.0064319 0.9377424 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6511483036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418026486166E-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=3.83D-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 -0.001131101 -0.000000230 0.000693576 2 6 -0.007561566 0.000053702 -0.006401579 3 6 -0.007561922 -0.000053460 -0.006402195 4 1 0.000097063 0.000000041 0.000019922 5 1 -0.000567517 0.000009171 -0.000447042 6 1 -0.000150516 -0.000000070 0.000245777 7 8 -0.002975760 -0.000055378 -0.000965054 8 8 -0.002975325 0.000054785 -0.000963853 9 1 -0.000567583 -0.000009161 -0.000447095 10 6 0.007698800 -0.001016101 0.005372427 11 1 0.001191952 -0.000141245 0.000812757 12 6 0.007700969 0.001016536 0.005374458 13 1 0.001192178 0.000141327 0.000813023 14 6 0.002244444 -0.000019184 0.001124797 15 1 -0.000442816 0.000062426 0.000228880 16 6 0.002245305 0.000019599 0.001124713 17 1 -0.000442883 -0.000062530 0.000228839 18 6 0.000796831 -0.000147145 0.000413208 19 1 -0.000076632 0.000015593 -0.000054079 20 6 0.000797843 0.000146784 0.000413728 21 1 -0.000076513 -0.000015631 -0.000054026 22 1 0.000282463 0.000009838 -0.000565681 23 1 0.000282287 -0.000009667 -0.000565501 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700969 RMS 0.002458313 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 = 0.003113720 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 = 3.60954 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389989 -0.000156 0.337402 2 6 0 -0.785704 -0.672947 -1.149080 3 6 0 -0.785797 0.673227 -1.148912 4 1 0 -2.197938 -0.000282 1.417424 5 1 0 -0.271794 1.451171 -1.668730 6 1 0 -3.442638 -0.000187 0.026520 7 8 0 -1.741935 1.167342 -0.246237 8 8 0 -1.741780 -1.167418 -0.246536 9 1 0 -0.271579 -1.450692 -1.669077 10 6 0 1.235513 -1.414991 0.446717 11 1 0 1.126633 -2.493618 0.350009 12 6 0 1.235200 1.414948 0.447077 13 1 0 1.126071 2.493573 0.350629 14 6 0 2.146195 -0.771739 -0.559324 15 1 0 1.926312 -1.148008 -1.577211 16 6 0 2.146069 0.772149 -0.559086 17 1 0 1.926220 1.148694 -1.576877 18 6 0 0.650932 -0.730630 1.444765 19 1 0 0.078639 -1.227889 2.224547 20 6 0 0.650760 0.730206 1.444947 21 1 0 0.078335 1.227139 2.224839 22 1 0 3.177390 1.126518 -0.334700 23 1 0 3.177594 -1.126008 -0.335146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288232 0.000000 3 C 2.288232 1.346174 0.000000 4 H 1.096964 3.005632 3.005634 0.000000 5 H 3.258476 2.246334 1.067524 3.916771 0.000000 6 H 1.097597 2.982271 2.982270 1.866519 3.877443 7 O 1.457278 2.261895 1.404697 2.083039 2.065275 8 O 1.457278 1.404695 2.261893 2.083038 3.322726 9 H 3.258476 1.067524 2.246335 3.916762 2.901863 10 C 3.893324 2.680021 3.315475 3.838262 3.868071 11 H 4.310932 3.036304 3.991623 4.290555 4.646748 12 C 3.893140 3.315279 2.679880 3.838083 2.597880 13 H 4.310630 3.991348 3.036037 4.290268 2.668040 14 C 4.687901 2.992257 3.321462 4.834683 3.466811 15 H 4.859399 2.786397 3.294825 5.224418 3.405257 16 C 4.687853 3.321398 2.992243 4.834628 2.745622 17 H 4.859422 3.294832 2.786442 5.224430 2.220630 18 C 3.317686 2.965684 3.280574 2.941124 3.912229 19 H 3.341073 3.526529 3.967583 2.709477 4.738963 20 C 3.317565 3.280433 2.965645 2.940995 3.326542 21 H 3.340853 3.967394 3.526434 2.709225 3.915694 22 H 5.719862 4.428024 4.071273 5.764873 3.712398 23 H 5.719951 4.071300 4.428084 5.764989 4.507613 6 7 8 9 10 6 H 0.000000 7 O 2.080844 0.000000 8 O 2.080843 2.334760 0.000000 9 H 3.877451 3.322728 2.065274 0.000000 10 C 4.905439 4.001728 3.066947 2.597919 0.000000 11 H 5.215370 4.689011 3.215970 2.668220 1.088413 12 C 4.905267 3.066811 4.001515 3.867865 2.829939 13 H 5.215073 3.215680 4.688713 4.646489 3.911277 14 C 5.672174 4.356101 3.920554 2.745570 1.501744 15 H 5.719709 4.537442 3.902047 2.220536 2.155172 16 C 5.672132 3.920539 4.356027 3.466716 2.573778 17 H 5.719742 3.902092 4.537445 3.405235 3.338337 18 C 4.393436 3.491074 2.962491 3.326489 1.343944 19 H 4.328737 3.893121 3.069826 3.915686 2.129330 20 C 4.393327 2.962462 3.490894 3.912054 2.437267 21 H 4.328532 3.069719 3.892868 4.738755 3.388455 22 H 6.724932 4.920290 5.428457 4.507544 3.292532 23 H 6.725009 5.428548 4.920346 3.712356 2.113410 11 12 13 14 15 11 H 0.000000 12 C 3.911278 0.000000 13 H 4.987191 1.088413 0.000000 14 C 2.198013 2.573782 3.539905 0.000000 15 H 2.482807 3.338281 4.197388 1.107258 0.000000 16 C 3.539906 1.501744 2.198017 1.543888 2.184462 17 H 4.197459 2.155178 2.482785 2.184459 2.296702 18 C 2.129063 2.437264 3.437787 2.500775 3.306530 19 H 2.492841 3.388454 4.296273 3.497542 4.227723 20 C 3.437788 1.343945 2.129065 2.917065 3.779968 21 H 4.296272 2.129331 2.492844 4.002889 4.848910 22 H 4.216612 2.113402 2.558599 2.171911 2.877933 23 H 2.558561 3.292602 4.216682 1.113350 1.763212 16 17 18 19 20 16 C 0.000000 17 H 1.107257 0.000000 18 C 2.917053 3.780019 0.000000 19 H 4.002878 4.848972 1.087587 0.000000 20 C 2.500771 3.306562 1.460836 2.183857 0.000000 21 H 3.497539 4.227752 2.183859 2.455028 1.087587 22 H 1.113350 1.763213 3.605341 4.657815 3.115777 23 H 2.171910 2.877864 3.115836 4.020688 3.605434 21 22 23 21 H 0.000000 22 H 4.020635 0.000000 23 H 4.657922 2.252526 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504316 0.9995374 0.9327664 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1698534792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433582577496E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 -0.001034008 -0.000000206 0.000661199 2 6 -0.006815681 0.000036359 -0.005611496 3 6 -0.006815877 -0.000036173 -0.005611879 4 1 0.000115705 0.000000038 0.000013890 5 1 -0.000544960 0.000006138 -0.000430208 6 1 -0.000142735 -0.000000067 0.000253839 7 8 -0.002966427 -0.000053932 -0.001099655 8 8 -0.002965976 0.000053461 -0.001098596 9 1 -0.000545022 -0.000006127 -0.000430259 10 6 0.006894848 -0.000760221 0.004762405 11 1 0.001070870 -0.000101142 0.000731206 12 6 0.006896681 0.000760558 0.004764071 13 1 0.001071081 0.000101207 0.000731439 14 6 0.002165144 -0.000013542 0.001059643 15 1 -0.000373577 0.000054924 0.000219613 16 6 0.002165881 0.000013893 0.001059590 17 1 -0.000373622 -0.000055015 0.000219580 18 6 0.000887691 -0.000111114 0.000430266 19 1 -0.000039916 0.000010090 -0.000037507 20 6 0.000888644 0.000110838 0.000430748 21 1 -0.000039791 -0.000010115 -0.000037446 22 1 0.000250596 0.000011015 -0.000490290 23 1 0.000250451 -0.000010870 -0.000490153 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896681 RMS 0.002213577 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 = 0.003373841 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 = 3.86740 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392066 -0.000156 0.338763 2 6 0 -0.799256 -0.672856 -1.160136 3 6 0 -0.799350 0.673137 -1.159969 4 1 0 -2.194812 -0.000281 1.417823 5 1 0 -0.284950 1.451239 -1.679019 6 1 0 -3.446229 -0.000188 0.032915 7 8 0 -1.746606 1.167277 -0.248041 8 8 0 -1.746450 -1.167354 -0.248339 9 1 0 -0.284736 -1.450759 -1.679367 10 6 0 1.249215 -1.416353 0.456082 11 1 0 1.151770 -2.496773 0.367083 12 6 0 1.248906 1.416311 0.456445 13 1 0 1.151212 2.496729 0.367708 14 6 0 2.150608 -0.771713 -0.557137 15 1 0 1.917620 -1.146974 -1.572735 16 6 0 2.150483 0.772124 -0.556898 17 1 0 1.917528 1.147658 -1.572402 18 6 0 0.652855 -0.730791 1.445750 19 1 0 0.077967 -1.227714 2.223893 20 6 0 0.652685 0.730366 1.445933 21 1 0 0.077667 1.226963 2.224187 22 1 0 3.184212 1.127060 -0.345841 23 1 0 3.184412 -1.126547 -0.346284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288289 0.000000 3 C 2.288289 1.345993 0.000000 4 H 1.096941 3.007625 3.007627 0.000000 5 H 3.258517 2.246227 1.067457 3.917260 0.000000 6 H 1.097635 2.980321 2.980320 1.866552 3.876989 7 O 1.457346 2.261743 1.404664 2.083071 2.065133 8 O 1.457347 1.404663 2.261741 2.083071 3.322628 9 H 3.258518 1.067457 2.246227 3.917252 2.901999 10 C 3.908747 2.713150 3.342784 3.845976 3.890425 11 H 4.335051 3.076616 4.023317 4.305361 4.673060 12 C 3.908568 3.342592 2.713015 3.845800 2.629475 13 H 4.334754 4.023047 3.076358 4.305076 2.710112 14 C 4.694020 3.012487 3.339648 4.835106 3.483113 15 H 4.852052 2.788627 3.296225 5.212527 3.407832 16 C 4.693973 3.339585 3.012475 4.835052 2.766168 17 H 4.852075 3.296233 2.788673 5.212538 2.225857 18 C 3.321263 2.983727 3.296920 2.940005 3.924910 19 H 3.340909 3.539639 3.979125 2.705894 4.747760 20 C 3.321144 3.296781 2.983690 2.939877 3.341279 21 H 3.340692 3.978938 3.539547 2.705644 3.926425 22 H 5.730111 4.446436 4.091163 5.771941 3.730622 23 H 5.730197 4.091186 4.446493 5.772054 4.523012 6 7 8 9 10 6 H 0.000000 7 O 2.081016 0.000000 8 O 2.081016 2.334631 0.000000 9 H 3.876996 3.322630 2.065131 0.000000 10 C 4.922579 4.018194 3.087429 2.629512 0.000000 11 H 5.242727 4.712135 3.247426 2.710286 1.088449 12 C 4.922412 3.087298 4.017985 3.890224 2.832664 13 H 5.242437 3.247143 4.711843 4.672808 3.915307 14 C 5.680492 4.363886 3.929242 2.766118 1.501560 15 H 5.715252 4.531790 3.896132 2.225765 2.153004 16 C 5.680451 3.929229 4.363814 3.483022 2.574460 17 H 5.715285 3.896177 4.531794 3.407812 3.336996 18 C 4.396859 3.496999 2.969375 3.341226 1.343535 19 H 4.327489 3.895575 3.073121 3.926417 2.128982 20 C 4.396752 2.969350 3.496820 3.924738 2.438044 21 H 4.327287 3.073019 3.895323 4.747554 3.389077 22 H 6.736237 4.931952 5.439234 4.522947 3.294881 23 H 6.736310 5.439322 4.932003 3.730579 2.114892 11 12 13 14 15 11 H 0.000000 12 C 3.915309 0.000000 13 H 4.993502 1.088450 0.000000 14 C 2.197200 2.574463 3.540741 0.000000 15 H 2.484225 3.336941 4.198723 1.107494 0.000000 16 C 3.540742 1.501560 2.197204 1.543837 2.183823 17 H 4.198792 2.153009 2.484203 2.183821 2.294631 18 C 2.128646 2.438041 3.439101 2.501298 3.299105 19 H 2.492250 3.389076 4.297529 3.498272 4.219624 20 C 3.439103 1.343535 2.128647 2.917585 3.773171 21 H 4.297527 2.128983 2.492252 4.003443 4.841242 22 H 4.215595 2.114885 2.553083 2.172170 2.877629 23 H 2.553047 3.294948 4.215663 1.113156 1.763338 16 17 18 19 20 16 C 0.000000 17 H 1.107493 0.000000 18 C 2.917575 3.773222 0.000000 19 H 4.003433 4.841305 1.087628 0.000000 20 C 2.501295 3.299137 1.461157 2.183941 0.000000 21 H 3.498268 4.219652 2.183943 2.454677 1.087628 22 H 1.113157 1.763339 3.615131 4.668752 3.126731 23 H 2.172169 2.877562 3.126786 4.033119 3.615219 21 22 23 21 H 0.000000 22 H 4.033069 0.000000 23 H 4.668854 2.253607 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447305 0.9924878 0.9276570 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6840492124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447561091149E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.000941638 -0.000000187 0.000629087 2 6 -0.006128938 0.000024477 -0.004906748 3 6 -0.006129018 -0.000024335 -0.004906965 4 1 0.000131212 0.000000034 0.000007666 5 1 -0.000516206 0.000003986 -0.000406000 6 1 -0.000134073 -0.000000064 0.000259503 7 8 -0.002942371 -0.000048184 -0.001203918 8 8 -0.002941930 0.000047812 -0.001203003 9 1 -0.000516260 -0.000003973 -0.000406043 10 6 0.006147271 -0.000560298 0.004199530 11 1 0.000951247 -0.000068187 0.000649909 12 6 0.006148825 0.000560563 0.004200900 13 1 0.000951441 0.000068235 0.000650108 14 6 0.002076516 -0.000010488 0.001001498 15 1 -0.000308477 0.000047813 0.000208467 16 6 0.002077143 0.000010779 0.001001477 17 1 -0.000308503 -0.000047891 0.000208443 18 6 0.000977791 -0.000084648 0.000449225 19 1 -0.000008988 0.000006436 -0.000022899 20 6 0.000978672 0.000084451 0.000449671 21 1 -0.000008866 -0.000006449 -0.000022834 22 1 0.000222635 0.000010953 -0.000418588 23 1 0.000222514 -0.000010833 -0.000418485 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148825 RMS 0.001991346 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 = 0.003605968 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 = 4.12526 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394172 -0.000157 0.340206 2 6 0 -0.812834 -0.672786 -1.170912 3 6 0 -0.812927 0.673066 -1.170745 4 1 0 -2.190934 -0.000281 1.418144 5 1 0 -0.298761 1.451266 -1.689767 6 1 0 -3.450030 -0.000190 0.040156 7 8 0 -1.751757 1.167216 -0.250212 8 8 0 -1.751600 -1.167294 -0.250509 9 1 0 -0.298549 -1.450786 -1.690117 10 6 0 1.262812 -1.417461 0.465262 11 1 0 1.176545 -2.499468 0.383901 12 6 0 1.262506 1.417419 0.465628 13 1 0 1.175993 2.499426 0.384532 14 6 0 2.155320 -0.771681 -0.554826 15 1 0 1.909670 -1.145998 -1.568031 16 6 0 2.155196 0.772093 -0.554587 17 1 0 1.909577 1.146680 -1.567699 18 6 0 0.655205 -0.730914 1.446895 19 1 0 0.078021 -1.227596 2.223537 20 6 0 0.655037 0.730489 1.447079 21 1 0 0.077724 1.226845 2.223833 22 1 0 3.191044 1.127633 -0.356355 23 1 0 3.191241 -1.127117 -0.356797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288348 0.000000 3 C 2.288348 1.345852 0.000000 4 H 1.096931 3.009092 3.009094 0.000000 5 H 3.258553 2.246125 1.067401 3.917451 0.000000 6 H 1.097663 2.978905 2.978904 1.866594 3.876836 7 O 1.457412 2.261609 1.404623 2.083108 2.064994 8 O 1.457412 1.404622 2.261607 2.083107 3.322508 9 H 3.258553 1.067402 2.246125 3.917444 2.902052 10 C 3.924019 2.745890 3.369795 3.852888 3.913088 11 H 4.358726 3.116382 4.054614 4.319203 4.699460 12 C 3.923844 3.369607 2.745761 3.852715 2.661659 13 H 4.358435 4.054351 3.116132 4.318922 2.752500 14 C 4.700447 3.033031 3.358146 4.835038 3.500300 15 H 4.845346 2.791713 3.298388 5.200468 3.411417 16 C 4.700402 3.358085 3.033021 4.834985 2.787798 17 H 4.845368 3.298396 2.791758 5.200478 2.232584 18 C 3.325277 3.001904 3.313399 2.938564 3.938352 19 H 3.341449 3.552988 3.990922 2.702428 4.757333 20 C 3.325160 3.313261 3.001869 2.938437 3.356941 21 H 3.341236 3.990737 3.552899 2.702181 3.938067 22 H 5.740361 4.464980 4.111161 5.778125 3.749862 23 H 5.740443 4.111182 4.465035 5.778234 4.539271 6 7 8 9 10 6 H 0.000000 7 O 2.081173 0.000000 8 O 2.081173 2.334510 0.000000 9 H 3.876842 3.322510 2.064993 0.000000 10 C 4.939661 4.034859 3.108310 2.661694 0.000000 11 H 5.269701 4.735148 3.278902 2.752669 1.088486 12 C 4.939498 3.108185 4.034653 3.912892 2.834879 13 H 5.269417 3.278628 4.734861 4.699215 3.918681 14 C 5.689389 4.372340 3.938672 2.787748 1.501392 15 H 5.711876 4.526992 3.891172 2.232495 2.150906 16 C 5.689350 3.938661 4.372269 3.500212 2.574992 17 H 5.711909 3.891216 4.526995 3.411398 3.335574 18 C 4.400662 3.503789 2.977300 3.356889 1.343181 19 H 4.326756 3.899057 3.077670 3.938059 2.128688 20 C 4.400556 2.977278 3.503610 3.938183 2.438656 21 H 4.326558 3.077573 3.898806 4.757130 3.389596 22 H 6.747819 4.944099 5.450470 4.539210 3.297065 23 H 6.747890 5.450555 4.944147 3.749819 2.116345 11 12 13 14 15 11 H 0.000000 12 C 3.918682 0.000000 13 H 4.998894 1.088486 0.000000 14 C 2.196464 2.574995 3.541415 0.000000 15 H 2.485838 3.335520 4.199988 1.107719 0.000000 16 C 3.541416 1.501392 2.196467 1.543774 2.183214 17 H 4.200056 2.150911 2.485815 2.183211 2.292677 18 C 2.128270 2.438655 3.440194 2.501778 3.291771 19 H 2.491722 3.389595 4.298625 3.498904 4.211601 20 C 3.440195 1.343182 2.128271 2.918045 3.766456 21 H 4.298624 2.128688 2.491723 4.003930 4.833698 22 H 4.214504 2.116339 2.547776 2.172444 2.877407 23 H 2.547740 3.297129 4.214571 1.112961 1.763482 16 17 18 19 20 16 C 0.000000 17 H 1.107718 0.000000 18 C 2.918036 3.766509 0.000000 19 H 4.003922 4.833762 1.087661 0.000000 20 C 2.501774 3.291804 1.461404 2.184018 0.000000 21 H 3.498901 4.211630 2.184019 2.454441 1.087661 22 H 1.112962 1.763483 3.624416 4.679088 3.137105 23 H 2.172443 2.877342 3.137158 4.044794 3.624500 21 22 23 21 H 0.000000 22 H 4.044747 0.000000 23 H 4.679185 2.254750 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392635 0.9852831 0.9224046 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1932221050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460094951356E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 -0.000855362 -0.000000170 0.000596346 2 6 -0.005501003 0.000016373 -0.004283038 3 6 -0.005501028 -0.000016268 -0.004283166 4 1 0.000143216 0.000000032 0.000001189 5 1 -0.000483523 0.000002430 -0.000377235 6 1 -0.000124568 -0.000000061 0.000262468 7 8 -0.002902582 -0.000040615 -0.001278672 8 8 -0.002902177 0.000040320 -0.001277902 9 1 -0.000483577 -0.000002418 -0.000377277 10 6 0.005455644 -0.000406924 0.003682529 11 1 0.000835994 -0.000042241 0.000570859 12 6 0.005456968 0.000407132 0.003683666 13 1 0.000836171 0.000042277 0.000571030 14 6 0.001982498 -0.000009030 0.000949556 15 1 -0.000248309 0.000041268 0.000195714 16 6 0.001983039 0.000009263 0.000949563 17 1 -0.000248325 -0.000041334 0.000195696 18 6 0.001062441 -0.000064999 0.000470356 19 1 0.000017129 0.000004126 -0.000009790 20 6 0.001063231 0.000064872 0.000470767 21 1 0.000017248 -0.000004132 -0.000009724 22 1 0.000198488 0.000010211 -0.000351505 23 1 0.000198388 -0.000010112 -0.000351429 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501028 RMS 0.001790640 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 = 0.003791565 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 = 4.38311 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396308 -0.000157 0.341728 2 6 0 -0.826435 -0.672731 -1.181416 3 6 0 -0.826528 0.673011 -1.181250 4 1 0 -2.186277 -0.000280 1.418367 5 1 0 -0.313131 1.451263 -1.700858 6 1 0 -3.454037 -0.000192 0.048277 7 8 0 -1.757414 1.167164 -0.252758 8 8 0 -1.757256 -1.167241 -0.253053 9 1 0 -0.312921 -1.450783 -1.701208 10 6 0 1.276262 -1.418349 0.474224 11 1 0 1.200750 -2.501727 0.400302 12 6 0 1.275959 1.418307 0.474593 13 1 0 1.200202 2.501687 0.400939 14 6 0 2.160337 -0.771647 -0.552375 15 1 0 1.902581 -1.145082 -1.563126 16 6 0 2.160215 0.772059 -0.552137 17 1 0 1.902488 1.145762 -1.562795 18 6 0 0.658039 -0.731009 1.448229 19 1 0 0.078839 -1.227516 2.223515 20 6 0 0.657874 0.730583 1.448414 21 1 0 0.078546 1.226765 2.223813 22 1 0 3.197906 1.128220 -0.366122 23 1 0 3.198100 -1.127701 -0.366561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288411 0.000000 3 C 2.288411 1.345742 0.000000 4 H 1.096934 3.010022 3.010024 0.000000 5 H 3.258589 2.246030 1.067355 3.917297 0.000000 6 H 1.097682 2.978044 2.978043 1.866645 3.877046 7 O 1.457476 2.261490 1.404575 2.083148 2.064863 8 O 1.457476 1.404573 2.261489 2.083147 3.322379 9 H 3.258589 1.067355 2.246030 3.917291 2.902046 10 C 3.939110 2.778205 3.396484 3.858950 3.935965 11 H 4.381793 3.155399 4.085355 4.331933 4.725764 12 C 3.938939 3.396302 2.778081 3.858779 2.694230 13 H 4.381508 4.085099 3.155156 4.331655 2.794837 14 C 4.707189 3.053897 3.376964 4.834448 3.518293 15 H 4.839397 2.795773 3.301413 5.188316 3.416044 16 C 4.707145 3.376905 3.053888 4.834396 2.810395 17 H 4.839419 3.301421 2.795818 5.188327 2.240839 18 C 3.329793 3.020280 3.330071 2.936833 3.952496 19 H 3.342736 3.566632 4.003014 2.699096 4.767620 20 C 3.329678 3.329935 3.020247 2.936708 3.373446 21 H 3.342526 4.002831 3.566546 2.698852 3.950550 22 H 5.750610 4.483687 4.131310 5.783367 3.770048 23 H 5.750689 4.131328 4.483739 5.783473 4.556330 6 7 8 9 10 6 H 0.000000 7 O 2.081315 0.000000 8 O 2.081314 2.334405 0.000000 9 H 3.877051 3.322380 2.064862 0.000000 10 C 4.956645 4.051736 3.129571 2.694264 0.000000 11 H 5.296097 4.757939 3.310215 2.795001 1.088520 12 C 4.956485 3.129451 4.051533 3.935775 2.836656 13 H 5.295820 3.309949 4.757657 4.725524 3.921458 14 C 5.698870 4.381499 3.948876 2.810347 1.501239 15 H 5.709706 4.523174 3.887311 2.240751 2.148894 16 C 5.698833 3.948867 4.381429 3.518209 2.575398 17 H 5.709739 3.887355 4.523177 3.416027 3.334107 18 C 4.404898 3.511528 2.986354 3.373395 1.342877 19 H 4.326569 3.903619 3.083548 3.950541 2.128440 20 C 4.404796 2.986335 3.511350 3.952331 2.439130 21 H 4.326375 3.083456 3.903370 4.767421 3.390017 22 H 6.759688 4.956770 5.462194 4.556272 3.299077 23 H 6.759756 5.462277 4.956814 3.770004 2.117749 11 12 13 14 15 11 H 0.000000 12 C 3.921459 0.000000 13 H 5.003414 1.088520 0.000000 14 C 2.195809 2.575400 3.541946 0.000000 15 H 2.487590 3.334054 4.201167 1.107930 0.000000 16 C 3.541947 1.501239 2.195812 1.543706 2.182637 17 H 4.201233 2.148899 2.487566 2.182634 2.290844 18 C 2.127940 2.439129 3.441087 2.502192 3.284600 19 H 2.491266 3.390016 4.299558 3.499431 4.203746 20 C 3.441088 1.342878 2.127941 2.918433 3.759892 21 H 4.299557 2.128440 2.491267 4.004339 4.826351 22 H 4.213378 2.117742 2.542757 2.172725 2.877253 23 H 2.542722 3.299139 4.213443 1.112768 1.763644 16 17 18 19 20 16 C 0.000000 17 H 1.107929 0.000000 18 C 2.918425 3.759944 0.000000 19 H 4.004332 4.826416 1.087687 0.000000 20 C 2.502189 3.284633 1.461592 2.184083 0.000000 21 H 3.499429 4.203775 2.184084 2.454282 1.087686 22 H 1.112769 1.763645 3.633115 4.688741 3.146811 23 H 2.172724 2.877189 3.146861 4.055644 3.633195 21 22 23 21 H 0.000000 22 H 4.055599 0.000000 23 H 4.688834 2.255920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340138 0.9779254 0.9170023 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6969067450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000247 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471316063525E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000776199 -0.000000155 0.000561989 2 6 -0.004930398 0.000010898 -0.003734821 3 6 -0.004930390 -0.000010822 -0.003734892 4 1 0.000151496 0.000000029 -0.000005575 5 1 -0.000448668 0.000001288 -0.000346063 6 1 -0.000114291 -0.000000057 0.000262504 7 8 -0.002846319 -0.000032923 -0.001325234 8 8 -0.002845964 0.000032690 -0.001324600 9 1 -0.000448715 -0.000001278 -0.000346098 10 6 0.004819662 -0.000291255 0.003210422 11 1 0.000727203 -0.000022798 0.000495569 12 6 0.004820795 0.000291420 0.003211366 13 1 0.000727362 0.000022823 0.000495714 14 6 0.001885785 -0.000008380 0.000902268 15 1 -0.000193613 0.000035330 0.000181643 16 6 0.001886246 0.000008563 0.000902302 17 1 -0.000193619 -0.000035384 0.000181631 18 6 0.001137426 -0.000050143 0.000493360 19 1 0.000039082 0.000002738 0.000002072 20 6 0.001138136 0.000050075 0.000493739 21 1 0.000039192 -0.000002739 0.000002137 22 1 0.000177937 0.000009148 -0.000289746 23 1 0.000177853 -0.000009069 -0.000289688 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930398 RMS 0.001610231 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 = 0.003914305 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 = 4.64096 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398474 -0.000158 0.343326 2 6 0 -0.840056 -0.672687 -1.191657 3 6 0 -0.840150 0.672968 -1.191490 4 1 0 -2.180834 -0.000279 1.418470 5 1 0 -0.327964 1.451240 -1.712182 6 1 0 -3.458238 -0.000194 0.057284 7 8 0 -1.763592 1.167121 -0.255679 8 8 0 -1.763434 -1.167199 -0.255973 9 1 0 -0.327755 -1.450759 -1.712534 10 6 0 1.289516 -1.419050 0.482931 11 1 0 1.224185 -2.503582 0.416128 12 6 0 1.289217 1.419009 0.483303 13 1 0 1.223642 2.503543 0.416769 14 6 0 2.165668 -0.771613 -0.549771 15 1 0 1.896466 -1.144226 -1.558055 16 6 0 2.165547 0.772025 -0.549533 17 1 0 1.896373 1.144905 -1.557724 18 6 0 0.661412 -0.731080 1.449782 19 1 0 0.080463 -1.227460 2.223869 20 6 0 0.661248 0.730654 1.449968 21 1 0 0.080174 1.226709 2.224169 22 1 0 3.204821 1.128804 -0.375024 23 1 0 3.205012 -1.128283 -0.375462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288478 0.000000 3 C 2.288478 1.345656 0.000000 4 H 1.096951 3.010411 3.010413 0.000000 5 H 3.258631 2.245941 1.067315 3.916761 0.000000 6 H 1.097689 2.977747 2.977746 1.866706 3.877665 7 O 1.457539 2.261386 1.404519 2.083192 2.064740 8 O 1.457539 1.404518 2.261385 2.083191 3.322249 9 H 3.258631 1.067315 2.245942 3.916756 2.901999 10 C 3.953987 2.810050 3.422821 3.864126 3.958955 11 H 4.404099 3.193468 4.115384 4.343428 4.751788 12 C 3.953819 3.422643 2.809930 3.863957 2.726988 13 H 4.403820 4.115134 3.193233 4.343154 2.836768 14 C 4.714250 3.075091 3.396109 4.833323 3.537014 15 H 4.834320 2.800920 3.305394 5.176165 3.421737 16 C 4.714207 3.396052 3.075083 4.833272 2.833846 17 H 4.834342 3.305404 2.800966 5.176175 2.250638 18 C 3.334875 3.038917 3.346993 2.934861 3.967291 19 H 3.344823 3.580634 4.015449 2.695942 4.778571 20 C 3.334763 3.346859 3.038886 2.934738 3.390720 21 H 3.344617 4.015270 3.580551 2.695701 3.963817 22 H 5.760859 4.502588 4.151649 5.787636 3.791111 23 H 5.760935 4.151665 4.502637 5.787738 4.574131 6 7 8 9 10 6 H 0.000000 7 O 2.081440 0.000000 8 O 2.081440 2.334319 0.000000 9 H 3.877669 3.322250 2.064739 0.000000 10 C 4.973480 4.068820 3.151177 2.727020 0.000000 11 H 5.321730 4.780397 3.341183 2.836927 1.088550 12 C 4.973325 3.151061 4.068621 3.958770 2.838059 13 H 5.321460 3.340925 4.780120 4.751555 3.923704 14 C 5.708934 4.391385 3.959880 2.833799 1.501097 15 H 5.708852 4.520457 3.884690 2.250553 2.146984 16 C 5.708898 3.959872 4.391316 3.536933 2.575698 17 H 5.708885 3.884734 4.520461 3.421723 3.332629 18 C 4.409622 3.520285 2.996611 3.390669 1.342616 19 H 4.326971 3.909311 3.090826 3.963807 2.128234 20 C 4.409522 2.996596 3.520109 3.967129 2.439489 21 H 4.326782 3.090739 3.909064 4.778375 3.390348 22 H 6.771845 4.969994 5.474428 4.574076 3.300915 23 H 6.771910 5.474509 4.970035 3.791068 2.119082 11 12 13 14 15 11 H 0.000000 12 C 3.923705 0.000000 13 H 5.007126 1.088550 0.000000 14 C 2.195238 2.575700 3.542352 0.000000 15 H 2.489420 3.332576 4.202242 1.108127 0.000000 16 C 3.542353 1.501097 2.195241 1.543637 2.182095 17 H 4.202307 2.146989 2.489395 2.182093 2.289131 18 C 2.127656 2.439488 3.441802 2.502528 3.277672 19 H 2.490886 3.390347 4.300332 3.499851 4.196158 20 C 3.441803 1.342617 2.127657 2.918740 3.753550 21 H 4.300331 2.128234 2.490887 4.004662 4.819280 22 H 4.212253 2.119076 2.538093 2.173007 2.877155 23 H 2.538058 3.300976 4.212317 1.112579 1.763823 16 17 18 19 20 16 C 0.000000 17 H 1.108126 0.000000 18 C 2.918734 3.753604 0.000000 19 H 4.004656 4.819345 1.087706 0.000000 20 C 2.502525 3.277705 1.461733 2.184134 0.000000 21 H 3.499849 4.196187 2.184135 2.454169 1.087706 22 H 1.112580 1.763824 3.641156 4.697642 3.155770 23 H 2.173006 2.877092 3.155818 4.065607 3.641232 21 22 23 21 H 0.000000 22 H 4.065564 0.000000 23 H 4.697731 2.257087 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289645 0.9704201 0.9114473 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1947832061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481352919661E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=1.80D-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 -0.000704838 -0.000000139 0.000525163 2 6 -0.004414717 0.000007233 -0.003255724 3 6 -0.004414693 -0.000007181 -0.003255762 4 1 0.000155938 0.000000026 -0.000012605 5 1 -0.000412991 0.000000439 -0.000314126 6 1 -0.000103363 -0.000000052 0.000259442 7 8 -0.002773280 -0.000026140 -0.001345398 8 8 -0.002772977 0.000025953 -0.001344883 9 1 -0.000413030 -0.000000430 -0.000314153 10 6 0.004239032 -0.000205414 0.002782400 11 1 0.000626366 -0.000009115 0.000425196 12 6 0.004240009 0.000205550 0.002783190 13 1 0.000626510 0.000009131 0.000425319 14 6 0.001788037 -0.000007967 0.000857830 15 1 -0.000144759 0.000029973 0.000166616 16 6 0.001788435 0.000008109 0.000857882 17 1 -0.000144759 -0.000030017 0.000166608 18 6 0.001199297 -0.000038618 0.000517331 19 1 0.000057264 0.000001952 0.000012767 20 6 0.001199920 0.000038596 0.000517677 21 1 0.000057362 -0.000001949 0.000012826 22 1 0.000160655 0.000007994 -0.000233818 23 1 0.000160584 -0.000007931 -0.000233776 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414717 RMS 0.001448692 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 = 0.003964055 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 = 4.89880 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400674 -0.000158 0.344985 2 6 0 -0.853691 -0.672654 -1.201642 3 6 0 -0.853784 0.672935 -1.201476 4 1 0 -2.174629 -0.000278 1.418425 5 1 0 -0.343164 1.451202 -1.723640 6 1 0 -3.462617 -0.000196 0.067152 7 8 0 -1.770297 1.167088 -0.258969 8 8 0 -1.770138 -1.167167 -0.259262 9 1 0 -0.342956 -1.450721 -1.723993 10 6 0 1.302525 -1.419595 0.491345 11 1 0 1.246663 -2.505073 0.431228 12 6 0 1.302228 1.419554 0.491719 13 1 0 1.246125 2.505035 0.431874 14 6 0 2.171315 -0.771579 -0.547006 15 1 0 1.891430 -1.143431 -1.552858 16 6 0 2.171196 0.771992 -0.546767 17 1 0 1.891337 1.144109 -1.552528 18 6 0 0.665365 -0.731132 1.451588 19 1 0 0.082932 -1.227415 2.224641 20 6 0 0.665204 0.730706 1.451775 21 1 0 0.082646 1.226664 2.224943 22 1 0 3.211810 1.129374 -0.382957 23 1 0 3.211998 -1.128850 -0.383394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288551 0.000000 3 C 2.288551 1.345588 0.000000 4 H 1.096982 3.010269 3.010271 0.000000 5 H 3.258682 2.245859 1.067281 3.915818 0.000000 6 H 1.097686 2.978009 2.978008 1.866776 3.878722 7 O 1.457601 2.261294 1.404458 2.083238 2.064629 8 O 1.457601 1.404457 2.261293 2.083237 3.322125 9 H 3.258682 1.067281 2.245859 3.915814 2.901923 10 C 3.968615 2.841371 3.448767 3.868402 3.981950 11 H 4.425507 3.230404 4.144555 4.353596 4.777355 12 C 3.968450 3.448592 2.841256 3.868235 2.759734 13 H 4.425233 4.144310 3.230177 4.353325 2.877958 14 C 4.721634 3.096610 3.415579 4.831673 3.556379 15 H 4.830221 2.807253 3.310416 5.164122 3.428512 16 C 4.721592 3.415523 3.096604 4.831623 2.858034 17 H 4.830244 3.310426 2.807299 5.164132 2.261985 18 C 3.340582 3.057872 3.364218 2.932715 3.982686 19 H 3.347771 3.595058 4.028281 2.693034 4.790143 20 C 3.340472 3.364087 3.057842 2.932593 3.408692 21 H 3.347568 4.028104 3.594978 2.692796 3.977819 22 H 5.771111 4.521708 4.172213 5.790925 3.812983 23 H 5.771184 4.172226 4.521755 5.791025 4.592614 6 7 8 9 10 6 H 0.000000 7 O 2.081551 0.000000 8 O 2.081550 2.334255 0.000000 9 H 3.878725 3.322126 2.064628 0.000000 10 C 4.990111 4.086091 3.173072 2.759764 0.000000 11 H 5.346427 4.802415 3.371626 2.878111 1.088576 12 C 4.989960 3.172961 4.085894 3.981770 2.839149 13 H 5.346163 3.371376 4.802144 4.777128 3.925486 14 C 5.719565 4.402012 3.971693 2.857988 1.500965 15 H 5.709399 4.518948 3.883431 2.261901 2.145191 16 C 5.719530 3.971687 4.401944 3.556301 2.575912 17 H 5.709432 3.883476 4.518952 3.428499 3.331170 18 C 4.414880 3.530113 3.008124 3.408641 1.342393 19 H 4.328019 3.916175 3.099560 3.977808 2.128064 20 C 4.414782 3.008112 3.529937 3.982526 2.439754 21 H 4.327833 3.099479 3.915930 4.789950 3.390598 22 H 6.784283 4.983792 5.487186 4.592562 3.302578 23 H 6.784345 5.487265 4.983829 3.812939 2.120327 11 12 13 14 15 11 H 0.000000 12 C 3.925487 0.000000 13 H 5.010109 1.088576 0.000000 14 C 2.194749 2.575913 3.542653 0.000000 15 H 2.491263 3.331118 4.203199 1.108308 0.000000 16 C 3.542653 1.500965 2.194751 1.543571 2.181589 17 H 4.203263 2.145195 2.491238 2.181587 2.287540 18 C 2.127419 2.439753 3.442365 2.502779 3.271073 19 H 2.490585 3.390597 4.300956 3.500166 4.188940 20 C 3.442365 1.342393 2.127419 2.918966 3.747511 21 H 4.300955 2.128063 2.490585 4.004900 4.812570 22 H 4.211165 2.120322 2.533833 2.173284 2.877102 23 H 2.533799 3.302637 4.211228 1.112399 1.764018 16 17 18 19 20 16 C 0.000000 17 H 1.108308 0.000000 18 C 2.918961 3.747565 0.000000 19 H 4.004895 4.812636 1.087721 0.000000 20 C 2.502776 3.271107 1.461838 2.184171 0.000000 21 H 3.500164 4.188969 2.184172 2.454079 1.087721 22 H 1.112399 1.764018 3.648482 4.705731 3.163919 23 H 2.173283 2.877041 3.163965 4.074631 3.648555 21 22 23 21 H 0.000000 22 H 4.074589 0.000000 23 H 4.705817 2.258225 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8240992 0.9627767 0.9057414 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6867606890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490328502672E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 -0.000641720 -0.000000126 0.000485250 2 6 -0.003950806 0.000004829 -0.002839000 3 6 -0.003950778 -0.000004796 -0.002839022 4 1 0.000156570 0.000000025 -0.000019794 5 1 -0.000377552 -0.000000195 -0.000282659 6 1 -0.000091987 -0.000000048 0.000253226 7 8 -0.002683719 -0.000020781 -0.001341377 8 8 -0.002683475 0.000020629 -0.001340971 9 1 -0.000377584 0.000000203 -0.000282680 10 6 0.003713289 -0.000142712 0.002397739 11 1 0.000534506 -0.000000291 0.000360620 12 6 0.003714137 0.000142823 0.002398408 13 1 0.000534635 0.000000300 0.000360725 14 6 0.001690178 -0.000007437 0.000814624 15 1 -0.000101988 0.000025154 0.000150998 16 6 0.001690524 0.000007546 0.000814687 17 1 -0.000101984 -0.000025188 0.000150995 18 6 0.001245449 -0.000029407 0.000540775 19 1 0.000071939 0.000001527 0.000022251 20 6 0.001245990 0.000029420 0.000541082 21 1 0.000072025 -0.000001522 0.000022304 22 1 0.000146206 0.000006880 -0.000184105 23 1 0.000146146 -0.000006832 -0.000184076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950806 RMS 0.001304443 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 = 0.003942032 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 = 5.15664 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402917 -0.000158 0.346686 2 6 0 -0.867327 -0.672627 -1.211380 3 6 0 -0.867420 0.672909 -1.211214 4 1 0 -2.167721 -0.000277 1.418204 5 1 0 -0.358636 1.451154 -1.735140 6 1 0 -3.467151 -0.000198 0.077820 7 8 0 -1.777519 1.167065 -0.262610 8 8 0 -1.777360 -1.167144 -0.262902 9 1 0 -0.358430 -1.450673 -1.735494 10 6 0 1.315236 -1.420011 0.499430 11 1 0 1.268025 -2.506245 0.445471 12 6 0 1.314943 1.419971 0.499805 13 1 0 1.267492 2.506208 0.446121 14 6 0 2.177277 -0.771549 -0.544077 15 1 0 1.887552 -1.142697 -1.547583 16 6 0 2.177159 0.771961 -0.543838 17 1 0 1.887459 1.143374 -1.547252 18 6 0 0.669928 -0.731169 1.453675 19 1 0 0.086272 -1.227374 2.225872 20 6 0 0.669769 0.730744 1.453863 21 1 0 0.085990 1.226623 2.226176 22 1 0 3.218890 1.129920 -0.389839 23 1 0 3.219076 -1.129394 -0.390275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288628 0.000000 3 C 2.288628 1.345536 0.000000 4 H 1.097027 3.009616 3.009617 0.000000 5 H 3.258741 2.245783 1.067252 3.914463 0.000000 6 H 1.097671 2.978805 2.978805 1.866855 3.880220 7 O 1.457661 2.261213 1.404393 2.083286 2.064529 8 O 1.457661 1.404392 2.261212 2.083285 3.322010 9 H 3.258741 1.067252 2.245783 3.914459 2.901828 10 C 3.982961 2.872113 3.474277 3.871793 4.004840 11 H 4.445902 3.266043 4.172738 4.362389 4.802301 12 C 3.982800 3.474107 2.872002 3.871628 2.792279 13 H 4.445634 4.172500 3.265822 4.362121 2.918104 14 C 4.729343 3.118444 3.435362 4.829536 3.576297 15 H 4.827191 2.814846 3.316541 5.152306 3.436365 16 C 4.729302 3.435308 3.118440 4.829487 2.882839 17 H 4.827214 3.316552 2.814893 5.152316 2.274858 18 C 3.346966 3.077190 3.381791 2.930481 3.998628 19 H 3.351636 3.609958 4.041554 2.690461 4.802299 20 C 3.346857 3.381661 3.077162 2.930360 3.427295 21 H 3.351438 4.041381 3.609881 2.690226 3.992509 22 H 5.781372 4.541066 4.193024 5.793268 3.835587 23 H 5.781443 4.193035 4.541111 5.793365 4.611715 6 7 8 9 10 6 H 0.000000 7 O 2.081646 0.000000 8 O 2.081646 2.334210 0.000000 9 H 3.880223 3.322011 2.064528 0.000000 10 C 5.006481 4.103511 3.195190 2.792308 0.000000 11 H 5.370040 4.823891 3.401374 2.918252 1.088597 12 C 5.006333 3.195083 4.103318 4.004664 2.839982 13 H 5.369782 3.401131 4.823624 4.802080 3.926871 14 C 5.730733 4.413373 3.984308 2.882793 1.500841 15 H 5.711399 4.518728 3.883630 2.274774 2.143527 16 C 5.730700 3.984304 4.413306 3.576222 2.576056 17 H 5.711433 3.883676 4.518733 3.436355 3.329758 18 C 4.420715 3.541035 3.020915 3.427244 1.342203 19 H 4.329770 3.924233 3.109782 3.992498 2.127925 20 C 4.420619 3.020906 3.540861 3.998471 2.439942 21 H 4.329588 3.109706 3.923991 4.802109 3.390778 22 H 6.796986 4.998167 5.500466 4.611667 3.304065 23 H 6.797045 5.500544 4.998201 3.835542 2.121471 11 12 13 14 15 11 H 0.000000 12 C 3.926872 0.000000 13 H 5.012453 1.088597 0.000000 14 C 2.194337 2.576057 3.542865 0.000000 15 H 2.493058 3.329707 4.204026 1.108474 0.000000 16 C 3.542865 1.500841 2.194339 1.543510 2.181122 17 H 4.204089 2.143531 2.493033 2.181120 2.286071 18 C 2.127225 2.439941 3.442798 2.502947 3.264890 19 H 2.490357 3.390777 4.301444 3.500385 4.182193 20 C 3.442798 1.342203 2.127226 2.919115 3.741851 21 H 4.301444 2.127925 2.490357 4.005056 4.806304 22 H 4.210144 2.121465 2.530011 2.173552 2.877085 23 H 2.529978 3.304123 4.210206 1.112229 1.764226 16 17 18 19 20 16 C 0.000000 17 H 1.108473 0.000000 18 C 2.919110 3.741906 0.000000 19 H 4.005052 4.806370 1.087733 0.000000 20 C 2.502945 3.264924 1.461913 2.184191 0.000000 21 H 3.500383 4.182222 2.184192 2.453998 1.087732 22 H 1.112230 1.764226 3.655052 4.712969 3.171215 23 H 2.173551 2.877025 3.171259 4.082681 3.655123 21 22 23 21 H 0.000000 22 H 4.082640 0.000000 23 H 4.713052 2.259314 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194028 0.9550093 0.8998917 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1730307865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498358390660E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.000587010 -0.000000113 0.000442033 2 6 -0.003535005 0.000003281 -0.002477799 3 6 -0.003534975 -0.000003263 -0.002477810 4 1 0.000153564 0.000000022 -0.000026947 5 1 -0.000343170 -0.000000664 -0.000252573 6 1 -0.000080443 -0.000000043 0.000243918 7 8 -0.002578512 -0.000016995 -0.001315841 8 8 -0.002578322 0.000016870 -0.001315528 9 1 -0.000343194 0.000000670 -0.000252588 10 6 0.003241637 -0.000097643 0.002055597 11 1 0.000452255 0.000004667 0.000302469 12 6 0.003242375 0.000097737 0.002056164 13 1 0.000452370 -0.000004663 0.000302559 14 6 0.001592572 -0.000006666 0.000771372 15 1 -0.000065406 0.000020844 0.000135249 16 6 0.001592876 0.000006753 0.000771445 17 1 -0.000065399 -0.000020870 0.000135249 18 6 0.001274256 -0.000021886 0.000561763 19 1 0.000083309 0.000001298 0.000030421 20 6 0.001274722 0.000021922 0.000562032 21 1 0.000083384 -0.000001291 0.000030468 22 1 0.000134084 0.000005870 -0.000140835 23 1 0.000134033 -0.000005837 -0.000140815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535005 RMS 0.001175794 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 = 0.003871011 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.41448 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405214 -0.000159 0.348400 2 6 0 -0.880953 -0.672607 -1.220877 3 6 0 -0.881046 0.672888 -1.220711 4 1 0 -2.160204 -0.000276 1.417774 5 1 0 -0.374292 1.451100 -1.746602 6 1 0 -3.471813 -0.000200 0.089183 7 8 0 -1.785233 1.167051 -0.266574 8 8 0 -1.785073 -1.167130 -0.266864 9 1 0 -0.374087 -1.450619 -1.746956 10 6 0 1.327607 -1.420322 0.507155 11 1 0 1.288145 -2.507144 0.458753 12 6 0 1.327317 1.420282 0.507533 13 1 0 1.287618 2.507108 0.459407 14 6 0 2.183544 -0.771521 -0.540990 15 1 0 1.884883 -1.142025 -1.542276 16 6 0 2.183427 0.771934 -0.540751 17 1 0 1.884791 1.142701 -1.541946 18 6 0 0.675114 -0.731195 1.456066 19 1 0 0.090495 -1.227332 2.227590 20 6 0 0.674956 0.730770 1.456255 21 1 0 0.090216 1.226581 2.227896 22 1 0 3.226078 1.130432 -0.395617 23 1 0 3.226261 -1.129905 -0.396053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288709 0.000000 3 C 2.288709 1.345495 0.000000 4 H 1.097083 3.008487 3.008488 0.000000 5 H 3.258808 2.245712 1.067227 3.912704 0.000000 6 H 1.097646 2.980092 2.980091 1.866942 3.882140 7 O 1.457719 2.261141 1.404326 2.083335 2.064443 8 O 1.457719 1.404325 2.261140 2.083334 3.321905 9 H 3.258808 1.067228 2.245712 3.912701 2.901719 10 C 3.997001 2.902225 3.499314 3.874350 4.027524 11 H 4.465205 3.300254 4.199833 4.369808 4.826488 12 C 3.996843 3.499148 2.902118 3.874187 2.824455 13 H 4.464943 4.199600 3.300040 4.369544 2.956954 14 C 4.737374 3.140569 3.455438 4.826979 3.596675 15 H 4.825293 2.823739 3.323805 5.140839 3.445275 16 C 4.737334 3.455386 3.140565 4.826931 2.908139 17 H 4.825316 3.323818 2.823786 5.140849 2.289203 18 C 3.354066 3.096902 3.399738 2.928265 4.015065 19 H 3.356466 3.625377 4.055306 2.688329 4.815000 20 C 3.353959 3.399611 3.096876 2.928146 3.446461 21 H 3.356272 4.055135 3.625302 2.688097 4.007844 22 H 5.791653 4.560669 4.214094 5.794733 3.858841 23 H 5.791722 4.214103 4.560712 5.794828 4.631366 6 7 8 9 10 6 H 0.000000 7 O 2.081727 0.000000 8 O 2.081727 2.334181 0.000000 9 H 3.882142 3.321906 2.064442 0.000000 10 C 5.022537 4.121035 3.217451 2.824482 0.000000 11 H 5.392454 4.844736 3.430282 2.957096 1.088615 12 C 5.022393 3.217349 4.120845 4.027353 2.840605 13 H 5.392201 3.430046 4.844474 4.826272 3.927924 14 C 5.742396 4.425444 3.997696 2.908093 1.500726 15 H 5.714860 4.519846 3.885343 2.289120 2.142002 16 C 5.742364 3.997694 4.425379 3.596602 2.576144 17 H 5.714894 3.885389 4.519851 3.445267 3.328417 18 C 4.427158 3.553046 3.034971 3.446411 1.342042 19 H 4.332282 3.933481 3.121487 4.007831 2.127813 20 C 4.427064 3.034965 3.552873 4.014911 2.440070 21 H 4.332105 3.121415 3.933242 4.814814 3.390898 22 H 6.809927 5.013106 5.514255 4.631320 3.305380 23 H 6.809984 5.514331 5.013137 3.858796 2.122501 11 12 13 14 15 11 H 0.000000 12 C 3.927925 0.000000 13 H 5.014253 1.088615 0.000000 14 C 2.193995 2.576146 3.543005 0.000000 15 H 2.494747 3.328366 4.204716 1.108623 0.000000 16 C 3.543006 1.500726 2.193996 1.543454 2.180693 17 H 4.204777 2.142007 2.494722 2.180691 2.284726 18 C 2.127072 2.440070 3.443123 2.503042 3.259199 19 H 2.490195 3.390898 4.301815 3.500522 4.176003 20 C 3.443124 1.342042 2.127073 2.919196 3.736640 21 H 4.301815 2.127813 2.490195 4.005142 4.800555 22 H 4.209215 2.122496 2.526645 2.173807 2.877098 23 H 2.526613 3.305437 4.209277 1.112072 1.764446 16 17 18 19 20 16 C 0.000000 17 H 1.108623 0.000000 18 C 2.919192 3.736694 0.000000 19 H 4.005139 4.800620 1.087741 0.000000 20 C 2.503041 3.259233 1.461965 2.184196 0.000000 21 H 3.500520 4.176032 2.184197 2.453913 1.087741 22 H 1.112073 1.764446 3.660848 4.719338 3.177638 23 H 2.173805 2.877038 3.177682 4.089746 3.660917 21 22 23 21 H 0.000000 22 H 4.089707 0.000000 23 H 4.719419 2.260337 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148615 0.9471367 0.8939101 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6540821307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505549078166E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 -0.000540587 -0.000000102 0.000395730 2 6 -0.003163321 0.000002305 -0.002165452 3 6 -0.003163297 -0.000002300 -0.002165462 4 1 0.000147234 0.000000020 -0.000033784 5 1 -0.000310452 -0.000001002 -0.000224478 6 1 -0.000069084 -0.000000038 0.000231725 7 8 -0.002459138 -0.000014670 -0.001271836 8 8 -0.002459001 0.000014565 -0.001271600 9 1 -0.000310472 0.000001007 -0.000224489 10 6 0.002822706 -0.000065823 0.001754819 11 1 0.000379893 0.000006775 0.000251120 12 6 0.002823354 0.000065903 0.001755304 13 1 0.000379995 -0.000006774 0.000251196 14 6 0.001495297 -0.000005658 0.000727263 15 1 -0.000034975 0.000017030 0.000119831 16 6 0.001495567 0.000005727 0.000727344 17 1 -0.000034965 -0.000017048 0.000119834 18 6 0.001285095 -0.000015696 0.000578232 19 1 0.000091573 0.000001170 0.000037158 20 6 0.001285494 0.000015749 0.000578466 21 1 0.000091636 -0.000001163 0.000037199 22 1 0.000123746 0.000004991 -0.000104065 23 1 0.000123702 -0.000004968 -0.000104052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163321 RMS 0.001061001 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 = 0.003795819 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.67231 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.407580 -0.000159 0.350093 2 6 0 -0.894552 -0.672591 -1.230142 3 6 0 -0.894645 0.672872 -1.229976 4 1 0 -2.152207 -0.000275 1.417108 5 1 0 -0.390049 1.451040 -1.757960 6 1 0 -3.476577 -0.000202 0.101103 7 8 0 -1.793401 1.167042 -0.270823 8 8 0 -1.793241 -1.167122 -0.271113 9 1 0 -0.389845 -1.450559 -1.758315 10 6 0 1.339606 -1.420551 0.514503 11 1 0 1.306951 -2.507820 0.471009 12 6 0 1.339318 1.420511 0.514883 13 1 0 1.306428 2.507785 0.471667 14 6 0 2.190098 -0.771496 -0.537756 15 1 0 1.883434 -1.141414 -1.536985 16 6 0 2.189982 0.771909 -0.537516 17 1 0 1.883342 1.142090 -1.536655 18 6 0 0.680917 -0.731212 1.458776 19 1 0 0.095588 -1.227285 2.229812 20 6 0 0.680760 0.730787 1.458966 21 1 0 0.095312 1.226535 2.230120 22 1 0 3.233379 1.130906 -0.400279 23 1 0 3.233560 -1.130377 -0.400713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288790 0.000000 3 C 2.288790 1.345463 0.000000 4 H 1.097150 3.006932 3.006933 0.000000 5 H 3.258880 2.245645 1.067207 3.910572 0.000000 6 H 1.097611 2.981807 2.981807 1.867037 3.884440 7 O 1.457776 2.261077 1.404258 2.083383 2.064371 8 O 1.457776 1.404257 2.261077 2.083382 3.321811 9 H 3.258880 1.067207 2.245646 3.910570 2.901599 10 C 4.010729 2.931671 3.523848 3.876163 4.049917 11 H 4.483383 3.332956 4.225775 4.375918 4.849813 12 C 4.010574 3.523686 2.931568 3.876002 2.856127 13 H 4.483126 4.225548 3.332749 4.375657 2.994325 14 C 4.745722 3.162949 3.475775 4.824094 3.617420 15 H 4.824555 2.833929 3.332209 5.129841 3.455196 16 C 4.745684 3.475725 3.162947 4.824047 2.933814 17 H 4.824579 3.332223 2.833978 5.129851 2.304937 18 C 3.361909 3.117021 3.418075 2.926191 4.031946 19 H 3.362295 3.641338 4.069556 2.686749 4.828208 20 C 3.361804 3.417950 3.116997 2.926074 3.466124 21 H 3.362105 4.069388 3.641266 2.686520 4.023774 22 H 5.801964 4.580512 4.235420 5.795430 3.882656 23 H 5.802031 4.235426 4.580553 5.795523 4.651492 6 7 8 9 10 6 H 0.000000 7 O 2.081794 0.000000 8 O 2.081794 2.334163 0.000000 9 H 3.884441 3.321812 2.064370 0.000000 10 C 5.038245 4.138612 3.239776 2.856152 0.000000 11 H 5.413605 4.864885 3.458237 2.994462 1.088629 12 C 5.038103 3.239678 4.138425 4.049750 2.841061 13 H 5.413358 3.458008 4.864628 4.849603 3.928709 14 C 5.754497 4.438181 4.011808 2.933769 1.500619 15 H 5.719739 4.522306 3.888577 2.304855 2.140624 16 C 5.754466 4.011807 4.438116 3.617350 2.576191 17 H 5.719774 3.888624 4.522313 3.455190 3.327164 18 C 4.434231 3.566109 3.050244 3.466074 1.341906 19 H 4.335608 3.943888 3.134632 4.023761 2.127726 20 C 4.434139 3.050240 3.565938 4.031794 2.440152 21 H 4.335434 3.134564 3.943652 4.828025 3.390969 22 H 6.823071 5.028577 5.528519 4.651449 3.306529 23 H 6.823126 5.528593 5.028605 3.882610 2.123413 11 12 13 14 15 11 H 0.000000 12 C 3.928709 0.000000 13 H 5.015605 1.088629 0.000000 14 C 2.193713 2.576192 3.543090 0.000000 15 H 2.496285 3.327114 4.205267 1.108757 0.000000 16 C 3.543091 1.500619 2.193714 1.543405 2.180302 17 H 4.205328 2.140628 2.496260 2.180300 2.283504 18 C 2.126955 2.440152 3.443363 2.503076 3.254059 19 H 2.490092 3.390969 4.302087 3.500592 4.170435 20 C 3.443363 1.341906 2.126955 2.919221 3.731928 21 H 4.302087 2.127725 2.490091 4.005170 4.795377 22 H 4.208396 2.123407 2.523733 2.174044 2.877133 23 H 2.523702 3.306584 4.208457 1.111930 1.764674 16 17 18 19 20 16 C 0.000000 17 H 1.108756 0.000000 18 C 2.919218 3.731983 0.000000 19 H 4.005167 4.795443 1.087747 0.000000 20 C 2.503075 3.254093 1.461999 2.184188 0.000000 21 H 3.500591 4.170465 2.184189 2.453821 1.087747 22 H 1.111931 1.764675 3.665874 4.724847 3.183198 23 H 2.174043 2.877074 3.183241 4.095842 3.665941 21 22 23 21 H 0.000000 22 H 4.095804 0.000000 23 H 4.724925 2.261283 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104635 0.9391809 0.8878126 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1306631080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511996644832E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-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 -0.000502008 -0.000000089 0.000346996 2 6 -0.002831621 0.000001703 -0.001895653 3 6 -0.002831599 -0.000001707 -0.001895662 4 1 0.000138035 0.000000019 -0.000039979 5 1 -0.000279820 -0.000001233 -0.000198737 6 1 -0.000058295 -0.000000035 0.000216995 7 8 -0.002327651 -0.000013527 -0.001212687 8 8 -0.002327559 0.000013435 -0.001212517 9 1 -0.000279836 0.000001236 -0.000198745 10 6 0.002454426 -0.000043793 0.001493734 11 1 0.000317349 0.000006995 0.000206696 12 6 0.002454992 0.000043862 0.001494149 13 1 0.000317438 -0.000006995 0.000206760 14 6 0.001398358 -0.000004531 0.000681931 15 1 -0.000010494 0.000013697 0.000105185 16 6 0.001398601 0.000004585 0.000682016 17 1 -0.000010483 -0.000013708 0.000105190 18 6 0.001278283 -0.000010671 0.000588327 19 1 0.000096952 0.000001083 0.000042372 20 6 0.001278625 0.000010734 0.000588529 21 1 0.000097005 -0.000001075 0.000042407 22 1 0.000114669 0.000004234 -0.000073657 23 1 0.000114631 -0.000004218 -0.000073649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831621 RMS 0.000958337 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 = 0.003776270 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 = 5.93015 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410037 -0.000160 0.351725 2 6 0 -0.908113 -0.672578 -1.239183 3 6 0 -0.908205 0.672860 -1.239017 4 1 0 -2.143887 -0.000274 1.416181 5 1 0 -0.405839 1.450977 -1.769164 6 1 0 -3.481419 -0.000204 0.113409 7 8 0 -1.801972 1.167037 -0.275314 8 8 0 -1.801812 -1.167117 -0.275603 9 1 0 -0.405636 -1.450495 -1.769519 10 6 0 1.351218 -1.420714 0.521470 11 1 0 1.324422 -2.508318 0.482219 12 6 0 1.350933 1.420675 0.521851 13 1 0 1.323904 2.508283 0.482881 14 6 0 2.196913 -0.771474 -0.534392 15 1 0 1.883170 -1.140864 -1.531750 16 6 0 2.196799 0.771887 -0.534152 17 1 0 1.883079 1.141539 -1.531419 18 6 0 0.687314 -0.731222 1.461808 19 1 0 0.101519 -1.227234 2.232536 20 6 0 0.687159 0.730797 1.461999 21 1 0 0.101246 1.226484 2.232846 22 1 0 3.240795 1.131337 -0.403852 23 1 0 3.240973 -1.130808 -0.404287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288867 0.000000 3 C 2.288867 1.345438 0.000000 4 H 1.097225 3.005010 3.005011 0.000000 5 H 3.258953 2.245583 1.067190 3.908115 0.000000 6 H 1.097567 2.983873 2.983874 1.867139 3.887055 7 O 1.457830 2.261020 1.404192 2.083428 2.064315 8 O 1.457830 1.404191 2.261020 2.083428 3.321728 9 H 3.258953 1.067190 2.245584 3.908113 2.901472 10 C 4.024156 2.960435 3.547866 3.877359 4.071960 11 H 4.500452 3.364131 4.250549 4.380837 4.872222 12 C 4.024004 3.547708 2.960336 3.877201 2.887199 13 H 4.500200 4.250327 3.363930 4.380580 3.030118 14 C 4.754379 3.185545 3.496335 4.820999 3.638443 15 H 4.824968 2.845373 3.341716 5.119417 3.466060 16 C 4.754342 3.496287 3.185544 4.820953 2.959754 17 H 4.824993 3.341732 2.845422 5.119428 2.321943 18 C 3.370507 3.137543 3.436798 2.924392 4.049217 19 H 3.369136 3.657845 4.084308 2.685836 4.841882 20 C 3.370405 3.436675 3.137520 2.924275 3.486218 21 H 3.368949 4.084143 3.657776 2.685610 4.040249 22 H 5.812322 4.600579 4.256983 5.795504 3.906941 23 H 5.812387 4.256987 4.600617 5.795596 4.672017 6 7 8 9 10 6 H 0.000000 7 O 2.081850 0.000000 8 O 2.081850 2.334154 0.000000 9 H 3.887057 3.321729 2.064315 0.000000 10 C 5.053587 4.156191 3.262090 2.887222 0.000000 11 H 5.433486 4.884304 3.485176 3.030250 1.088642 12 C 5.053449 3.261996 4.156007 4.071797 2.841389 13 H 5.433245 3.484954 4.884051 4.872016 3.929281 14 C 5.766972 4.451520 4.026575 2.959708 1.500519 15 H 5.725947 4.526070 3.893287 2.321861 2.139392 16 C 5.766942 4.026576 4.451457 3.638376 2.576207 17 H 5.725983 3.893335 4.526078 3.466057 3.326014 18 C 4.441948 3.580157 3.066651 3.486168 1.341791 19 H 4.339787 3.955391 3.149134 4.040235 2.127658 20 C 4.441858 3.066649 3.579988 4.049068 2.440199 21 H 4.339616 3.149069 3.955157 4.841702 3.391002 22 H 6.836382 5.044532 5.543214 4.671977 3.307520 23 H 6.836435 5.543287 5.044557 3.906894 2.124205 11 12 13 14 15 11 H 0.000000 12 C 3.929282 0.000000 13 H 5.016600 1.088642 0.000000 14 C 2.193483 2.576208 3.543133 0.000000 15 H 2.497639 3.325964 4.205685 1.108876 0.000000 16 C 3.543134 1.500519 2.193484 1.543361 2.179950 17 H 4.205745 2.139396 2.497613 2.179948 2.282403 18 C 2.126868 2.440199 3.443536 2.503063 3.249502 19 H 2.490035 3.391002 4.302278 3.500612 4.165523 20 C 3.443536 1.341791 2.126868 2.919204 3.727746 21 H 4.302278 2.127658 2.490035 4.005154 4.790800 22 H 4.207695 2.124200 2.521259 2.174263 2.877186 23 H 2.521229 3.307574 4.207755 1.111805 1.764909 16 17 18 19 20 16 C 0.000000 17 H 1.108875 0.000000 18 C 2.919202 3.727801 0.000000 19 H 4.005152 4.790866 1.087752 0.000000 20 C 2.503062 3.249536 1.462020 2.184167 0.000000 21 H 3.500611 4.165553 2.184168 2.453718 1.087752 22 H 1.111805 1.764909 3.670161 4.729530 3.187929 23 H 2.174262 2.877128 3.187970 4.101012 3.670227 21 22 23 21 H 0.000000 22 H 4.100975 0.000000 23 H 4.729607 2.262145 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8061988 0.9311662 0.8816175 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6036969297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517785959357E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 -0.000470547 -0.000000080 0.000296835 2 6 -0.002535790 0.000001330 -0.001662578 3 6 -0.002535776 -0.000001341 -0.001662585 4 1 0.000126537 0.000000018 -0.000045206 5 1 -0.000251524 -0.000001377 -0.000175505 6 1 -0.000048438 -0.000000031 0.000200201 7 8 -0.002186514 -0.000013220 -0.001141857 8 8 -0.002186465 0.000013140 -0.001141739 9 1 -0.000251536 0.000001379 -0.000175509 10 6 0.002133878 -0.000028859 0.001270023 11 1 0.000264238 0.000006150 0.000169050 12 6 0.002134376 0.000028920 0.001270378 13 1 0.000264317 -0.000006150 0.000169106 14 6 0.001301856 -0.000003410 0.000635399 15 1 0.000008409 0.000010869 0.000091672 16 6 0.001302075 0.000003454 0.000635486 17 1 0.000008422 -0.000010874 0.000091678 18 6 0.001254981 -0.000006715 0.000590721 19 1 0.000099708 0.000001014 0.000046028 20 6 0.001255269 0.000006783 0.000590894 21 1 0.000099753 -0.000001007 0.000046057 22 1 0.000106403 0.000003570 -0.000049277 23 1 0.000106370 -0.000003561 -0.000049273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535790 RMS 0.000866160 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 = 0.003862868 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 = 6.18800 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412611 -0.000160 0.353255 2 6 0 -0.921622 -0.672569 -1.248011 3 6 0 -0.921715 0.672850 -1.247845 4 1 0 -2.135422 -0.000273 1.414974 5 1 0 -0.421609 1.450911 -1.780181 6 1 0 -3.486322 -0.000206 0.125912 7 8 0 -1.810888 1.167033 -0.279997 8 8 0 -1.810727 -1.167113 -0.280286 9 1 0 -0.421407 -1.450429 -1.780537 10 6 0 1.362446 -1.420828 0.528066 11 1 0 1.340601 -2.508678 0.492411 12 6 0 1.362164 1.420789 0.528449 13 1 0 1.340088 2.508644 0.493077 14 6 0 2.203958 -0.771454 -0.530921 15 1 0 1.884017 -1.140372 -1.526600 16 6 0 2.203845 0.771868 -0.530681 17 1 0 1.883926 1.141048 -1.526269 18 6 0 0.694267 -0.731228 1.465152 19 1 0 0.108235 -1.227177 2.235745 20 6 0 0.694113 0.730803 1.465344 21 1 0 0.107965 1.226428 2.236056 22 1 0 3.248319 1.131725 -0.406408 23 1 0 3.248495 -1.131195 -0.406843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288937 0.000000 3 C 2.288937 1.345419 0.000000 4 H 1.097306 3.002796 3.002796 0.000000 5 H 3.259025 2.245525 1.067176 3.905394 0.000000 6 H 1.097516 2.986205 2.986205 1.867246 3.889909 7 O 1.457881 2.260969 1.404128 2.083471 2.064276 8 O 1.457881 1.404128 2.260969 2.083470 3.321654 9 H 3.259024 1.067176 2.245525 3.905392 2.901340 10 C 4.037315 2.988530 3.571378 3.878101 4.093622 11 H 4.516484 3.393821 4.274189 4.384741 4.893711 12 C 4.037166 3.571224 2.988434 3.877944 2.917624 13 H 4.516237 4.273972 3.393627 4.384487 3.064324 14 C 4.763336 3.208310 3.517077 4.817826 3.659667 15 H 4.826484 2.857982 3.352255 5.109655 3.477781 16 C 4.763300 3.517031 3.208310 4.817781 2.985860 17 H 4.826510 3.352273 2.858033 5.109666 2.340081 18 C 3.379861 3.158449 3.455892 2.923004 4.066829 19 H 3.376981 3.674881 4.099549 2.685695 4.855981 20 C 3.379761 3.455771 3.158427 2.922889 3.506684 21 H 3.376797 4.099386 3.674814 2.685472 4.057217 22 H 5.822747 4.620843 4.278758 5.795130 3.931604 23 H 5.822809 4.278760 4.620879 5.795219 4.692867 6 7 8 9 10 6 H 0.000000 7 O 2.081895 0.000000 8 O 2.081895 2.334146 0.000000 9 H 3.889910 3.321654 2.064276 0.000000 10 C 5.068575 4.173733 3.284332 2.917646 0.000000 11 H 5.452150 4.902994 3.511087 3.064451 1.088653 12 C 5.068439 3.284241 4.173551 4.093463 2.841618 13 H 5.451914 3.510871 4.902746 4.893510 3.929691 14 C 5.779753 4.465388 4.041914 2.985815 1.500427 15 H 5.733351 4.531055 3.899378 2.339999 2.138304 16 C 5.779724 4.041915 4.465326 3.659603 2.576201 17 H 5.733387 3.899426 4.531065 3.477781 3.324972 18 C 4.450312 3.595100 3.084080 3.506634 1.341695 19 H 4.344846 3.967900 3.164875 4.057201 2.127608 20 C 4.450224 3.084080 3.594932 4.066682 2.440221 21 H 4.344679 3.164814 3.967669 4.855803 3.391006 22 H 6.849819 5.060910 5.558284 4.692828 3.308366 23 H 6.849870 5.558354 5.060933 3.931555 2.124881 11 12 13 14 15 11 H 0.000000 12 C 3.929692 0.000000 13 H 5.017322 1.088653 0.000000 14 C 2.193295 2.576202 3.543146 0.000000 15 H 2.498793 3.324922 4.205981 1.108981 0.000000 16 C 3.543147 1.500427 2.193296 1.543322 2.179635 17 H 4.206040 2.138308 2.498767 2.179633 2.281420 18 C 2.126806 2.440220 3.443658 2.503018 3.245533 19 H 2.490017 3.391005 4.302407 3.500597 4.161271 20 C 3.443658 1.341695 2.126806 2.919158 3.724097 21 H 4.302407 2.127607 2.490017 4.005107 4.786824 22 H 4.207113 2.124876 2.519191 2.174462 2.877252 23 H 2.519162 3.308420 4.207173 1.111695 1.765146 16 17 18 19 20 16 C 0.000000 17 H 1.108981 0.000000 18 C 2.919156 3.724152 0.000000 19 H 4.005105 4.786890 1.087755 0.000000 20 C 2.503016 3.245568 1.462030 2.184137 0.000000 21 H 3.500596 4.161301 2.184137 2.453604 1.087755 22 H 1.111696 1.765147 3.673761 4.733447 3.191891 23 H 2.174461 2.877195 3.191931 4.105328 3.673825 21 22 23 21 H 0.000000 22 H 4.105291 0.000000 23 H 4.733522 2.262920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020590 0.9231164 0.8753440 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0741736906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522990575807E-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=4.09D-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 -0.000445184 -0.000000071 0.000246507 2 6 -0.002271845 0.000001087 -0.001460968 3 6 -0.002271828 -0.000001105 -0.001460971 4 1 0.000113380 0.000000016 -0.000049200 5 1 -0.000225668 -0.000001453 -0.000154766 6 1 -0.000039805 -0.000000026 0.000181915 7 8 -0.002038517 -0.000013381 -0.001062790 8 8 -0.002038498 0.000013308 -0.001062708 9 1 -0.000225678 0.000001454 -0.000154769 10 6 0.001857349 -0.000018937 0.001080676 11 1 0.000219887 0.000004870 0.000137794 12 6 0.001857786 0.000018992 0.001080983 13 1 0.000219956 -0.000004870 0.000137842 14 6 0.001206089 -0.000002420 0.000588017 15 1 0.000022256 0.000008520 0.000079530 16 6 0.001206290 0.000002457 0.000588104 17 1 0.000022270 -0.000008520 0.000079537 18 6 0.001216999 -0.000003750 0.000584795 19 1 0.000100147 0.000000951 0.000048167 20 6 0.001217243 0.000003818 0.000584942 21 1 0.000100184 -0.000000944 0.000048190 22 1 0.000098608 0.000003004 -0.000030414 23 1 0.000098579 -0.000003000 -0.000030415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271845 RMS 0.000782984 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 = 0.004066636 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 = 6.44585 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415328 -0.000161 0.354642 2 6 0 -0.935076 -0.672562 -1.256642 3 6 0 -0.935169 0.672843 -1.256476 4 1 0 -2.126998 -0.000272 1.413477 5 1 0 -0.437325 1.450842 -1.790997 6 1 0 -3.491274 -0.000208 0.138416 7 8 0 -1.820087 1.167028 -0.284823 8 8 0 -1.819926 -1.167109 -0.285112 9 1 0 -0.437123 -1.450360 -1.791353 10 6 0 1.373315 -1.420906 0.534317 11 1 0 1.355583 -2.508936 0.501654 12 6 0 1.373035 1.420868 0.534703 13 1 0 1.355074 2.508902 0.502324 14 6 0 2.211198 -0.771437 -0.527367 15 1 0 1.885863 -1.139936 -1.521556 16 6 0 2.211085 0.771851 -0.527126 17 1 0 1.885774 1.140611 -1.521225 18 6 0 0.701727 -0.731229 1.468791 19 1 0 0.115666 -1.227114 2.239406 20 6 0 0.701575 0.730804 1.468984 21 1 0 0.115399 1.226366 2.239719 22 1 0 3.255940 1.132070 -0.408053 23 1 0 3.256114 -1.131540 -0.408487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288996 0.000000 3 C 2.288997 1.345405 0.000000 4 H 1.097391 3.000365 3.000365 0.000000 5 H 3.259090 2.245470 1.067166 3.902484 0.000000 6 H 1.097458 2.988711 2.988711 1.867359 3.892915 7 O 1.457929 2.260922 1.404069 2.083509 2.064254 8 O 1.457929 1.404068 2.260922 2.083508 3.321588 9 H 3.259090 1.067166 2.245470 3.902483 2.901202 10 C 4.050262 3.015995 3.594416 3.878571 4.114905 11 H 4.531593 3.422133 4.296776 4.387845 4.914327 12 C 4.050116 3.594265 3.015902 3.878417 2.947402 13 H 4.531350 4.296564 3.421944 4.387594 3.097016 14 C 4.772583 3.231201 3.537961 4.814718 3.681027 15 H 4.829022 2.871640 3.363727 5.100618 3.490262 16 C 4.772548 3.537917 3.231203 4.814674 3.012055 17 H 4.829049 3.363747 2.871692 5.100630 2.359196 18 C 3.389959 3.179709 3.475331 2.922164 4.084739 19 H 3.385806 3.692416 4.115250 2.686418 4.870462 20 C 3.389860 3.475212 3.179689 2.922050 3.527467 21 H 3.385626 4.115090 3.692351 2.686198 4.074625 22 H 5.833261 4.641274 4.300710 5.794497 3.956559 23 H 5.833322 4.300710 4.641308 5.794585 4.713971 6 7 8 9 10 6 H 0.000000 7 O 2.081931 0.000000 8 O 2.081931 2.334138 0.000000 9 H 3.892915 3.321588 2.064253 0.000000 10 C 5.083242 4.191207 3.306458 2.947422 0.000000 11 H 5.469706 4.920990 3.536009 3.097137 1.088664 12 C 5.083110 3.306371 4.191029 4.114749 2.841774 13 H 5.469475 3.535799 4.920746 4.914131 3.929981 14 C 5.792775 4.479702 4.057734 3.012009 1.500343 15 H 5.741785 4.537142 3.906713 2.359114 2.137350 16 C 5.792748 4.057737 4.479642 3.680965 2.576180 17 H 5.741822 3.906762 4.537153 3.490265 3.324040 18 C 4.459321 3.610829 3.102402 3.527417 1.341614 19 H 4.350802 3.981305 3.181714 4.074608 2.127572 20 C 4.459234 3.102404 3.610664 4.084594 2.440225 21 H 4.350638 3.181656 3.981077 4.870286 3.390988 22 H 6.863351 5.077643 5.573667 4.713935 3.309083 23 H 6.863400 5.573736 5.077664 3.956509 2.125452 11 12 13 14 15 11 H 0.000000 12 C 3.929981 0.000000 13 H 5.017838 1.088664 0.000000 14 C 2.193140 2.576181 3.543139 0.000000 15 H 2.499748 3.323990 4.206167 1.109074 0.000000 16 C 3.543139 1.500343 2.193141 1.543288 2.179355 17 H 4.206226 2.137354 2.499722 2.179354 2.280547 18 C 2.126764 2.440224 3.443744 2.502951 3.242128 19 H 2.490028 3.390988 4.302488 3.500560 4.157647 20 C 3.443744 1.341614 2.126764 2.919094 3.720959 21 H 4.302488 2.127572 2.490027 4.005041 4.783421 22 H 4.206644 2.125447 2.517488 2.174641 2.877328 23 H 2.517458 3.309136 4.206703 1.111601 1.765384 16 17 18 19 20 16 C 0.000000 17 H 1.109074 0.000000 18 C 2.919092 3.721014 0.000000 19 H 4.005039 4.783487 1.087757 0.000000 20 C 2.502950 3.242162 1.462033 2.184098 0.000000 21 H 3.500559 4.157677 2.184099 2.453480 1.087757 22 H 1.111602 1.765384 3.676742 4.736677 3.195163 23 H 2.174640 2.877271 3.195202 4.108879 3.676805 21 22 23 21 H 0.000000 22 H 4.108843 0.000000 23 H 4.736751 2.263611 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980371 0.9150532 0.8690099 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5430415152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527673353931E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-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 -0.000424710 -0.000000061 0.000197374 2 6 -0.002036045 0.000000910 -0.001286142 3 6 -0.002036027 -0.000000934 -0.001286143 4 1 0.000099236 0.000000014 -0.000051794 5 1 -0.000202234 -0.000001474 -0.000136395 6 1 -0.000032569 -0.000000023 0.000162762 7 8 -0.001886540 -0.000013686 -0.000978747 8 8 -0.001886547 0.000013621 -0.000978697 9 1 -0.000202242 0.000001474 -0.000136398 10 6 0.001620442 -0.000012467 0.000922097 11 1 0.000183406 0.000003571 0.000112336 12 6 0.001620823 0.000012517 0.000922361 13 1 0.000183466 -0.000003571 0.000112376 14 6 0.001111578 -0.000001625 0.000540335 15 1 0.000031686 0.000006617 0.000068864 16 6 0.001111764 0.000001657 0.000540422 17 1 0.000031702 -0.000006614 0.000068871 18 6 0.001166616 -0.000001655 0.000570698 19 1 0.000098606 0.000000891 0.000048902 20 6 0.001166823 0.000001721 0.000570823 21 1 0.000098636 -0.000000884 0.000048922 22 1 0.000091078 0.000002508 -0.000016412 23 1 0.000091052 -0.000002509 -0.000016415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036045 RMS 0.000707530 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 = 0.004356030 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 = 6.70371 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418220 -0.000161 0.355848 2 6 0 -0.948474 -0.672557 -1.265092 3 6 0 -0.948566 0.672838 -1.264926 4 1 0 -2.118797 -0.000272 1.411691 5 1 0 -0.452968 1.450772 -1.801610 6 1 0 -3.496276 -0.000210 0.150730 7 8 0 -1.829508 1.167022 -0.289744 8 8 0 -1.829347 -1.167103 -0.290033 9 1 0 -0.452767 -1.450290 -1.801967 10 6 0 1.383863 -1.420958 0.540262 11 1 0 1.369502 -2.509120 0.510052 12 6 0 1.383585 1.420920 0.540649 13 1 0 1.368997 2.509086 0.510725 14 6 0 2.218595 -0.771422 -0.523753 15 1 0 1.888574 -1.139550 -1.516626 16 6 0 2.218484 0.771836 -0.523511 17 1 0 1.888486 1.140226 -1.516294 18 6 0 0.709637 -0.731227 1.472697 19 1 0 0.123733 -1.227048 2.243474 20 6 0 0.709487 0.730803 1.472891 21 1 0 0.123468 1.226300 2.243789 22 1 0 3.263643 1.132376 -0.408914 23 1 0 3.263815 -1.131846 -0.409350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289043 0.000000 3 C 2.289043 1.345395 0.000000 4 H 1.097477 2.997798 2.997798 0.000000 5 H 3.259148 2.245418 1.067159 3.899464 0.000000 6 H 1.097396 2.991303 2.991304 1.867477 3.895985 7 O 1.457974 2.260880 1.404014 2.083541 2.064247 8 O 1.457973 1.404014 2.260879 2.083540 3.321529 9 H 3.259148 1.067159 2.245418 3.899462 2.901062 10 C 4.063066 3.042894 3.617031 3.878965 4.135837 11 H 4.545931 3.449219 4.318430 4.390387 4.934158 12 C 4.062923 3.616884 3.042805 3.878812 2.976575 13 H 4.545693 4.318223 3.449035 4.390140 3.128335 14 C 4.782112 3.254179 3.558951 4.811817 3.702474 15 H 4.832477 2.886207 3.376013 5.092349 3.503398 16 C 4.782078 3.558909 3.254182 4.811773 3.038280 17 H 4.832506 3.376037 2.886261 5.092362 2.379128 18 C 3.400779 3.201291 3.495085 2.921996 4.102908 19 H 3.395571 3.710408 4.131375 2.688082 4.885285 20 C 3.400682 3.494968 3.201271 2.921884 3.548522 21 H 3.395394 4.131218 3.710345 2.687865 4.092422 22 H 5.843892 4.661840 4.322805 5.793804 3.981731 23 H 5.843951 4.322802 4.661872 5.793890 4.735270 6 7 8 9 10 6 H 0.000000 7 O 2.081961 0.000000 8 O 2.081961 2.334125 0.000000 9 H 3.895985 3.321529 2.064246 0.000000 10 C 5.097648 4.208599 3.328446 2.976592 0.000000 11 H 5.486304 4.938355 3.560025 3.128452 1.088675 12 C 5.097518 3.328361 4.208424 4.135684 2.841879 13 H 5.486077 3.559821 4.938116 4.933967 3.930184 14 C 5.805983 4.494381 4.073944 3.038234 1.500267 15 H 5.751067 4.544188 3.915128 2.379045 2.136518 16 C 5.805956 4.073949 4.494322 3.702415 2.576151 17 H 5.751105 3.915178 4.544201 3.503405 3.323211 18 C 4.468969 3.627231 3.121481 3.548472 1.341546 19 H 4.357657 3.995487 3.199495 4.092405 2.127548 20 C 4.468884 3.121484 3.627068 4.102766 2.440217 21 H 4.357495 3.199440 3.995261 4.885112 3.390955 22 H 6.876951 5.094663 5.589301 4.735236 3.309687 23 H 6.876999 5.589368 5.094682 3.981679 2.125927 11 12 13 14 15 11 H 0.000000 12 C 3.930184 0.000000 13 H 5.018206 1.088675 0.000000 14 C 2.193013 2.576151 3.543119 0.000000 15 H 2.500516 3.323161 4.206264 1.109157 0.000000 16 C 3.543119 1.500267 2.193013 1.543258 2.179108 17 H 4.206322 2.136522 2.500490 2.179107 2.279776 18 C 2.126736 2.440217 3.443803 2.502874 3.239239 19 H 2.490060 3.390955 4.302534 3.500512 4.154596 20 C 3.443803 1.341546 2.126736 2.919019 3.718289 21 H 4.302534 2.127548 2.490060 4.004964 4.780540 22 H 4.206277 2.125922 2.516098 2.174801 2.877410 23 H 2.516069 3.309740 4.206335 1.111521 1.765618 16 17 18 19 20 16 C 0.000000 17 H 1.109156 0.000000 18 C 2.919017 3.718344 0.000000 19 H 4.004962 4.780606 1.087759 0.000000 20 C 2.502873 3.239273 1.462031 2.184053 0.000000 21 H 3.500511 4.154626 2.184054 2.453347 1.087759 22 H 1.111522 1.765619 3.679188 4.739312 3.197838 23 H 2.174800 2.877354 3.197877 4.111770 3.679250 21 22 23 21 H 0.000000 22 H 4.111734 0.000000 23 H 4.739386 2.264222 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941269 0.9069953 0.8626313 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0111297444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531887673225E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407807 -0.000000053 0.000150729 2 6 -0.001824929 0.000000777 -0.001134038 3 6 -0.001824908 -0.000000802 -0.001134036 4 1 0.000084755 0.000000012 -0.000052943 5 1 -0.000181116 -0.000001461 -0.000120204 6 1 -0.000026783 -0.000000019 0.000143385 7 8 -0.001733448 -0.000013894 -0.000892636 8 8 -0.001733474 0.000013832 -0.000892608 9 1 -0.000181125 0.000001460 -0.000120206 10 6 0.001418327 -0.000008295 0.000790275 11 1 0.000153763 0.000002473 0.000091944 12 6 0.001418660 0.000008341 0.000790501 13 1 0.000153814 -0.000002473 0.000091979 14 6 0.001019012 -0.000001050 0.000493026 15 1 0.000037415 0.000005116 0.000059654 16 6 0.001019186 0.000001079 0.000493114 17 1 0.000037431 -0.000005111 0.000059662 18 6 0.001106366 -0.000000294 0.000549246 19 1 0.000095442 0.000000832 0.000048416 20 6 0.001106540 0.000000358 0.000549351 21 1 0.000095468 -0.000000826 0.000048431 22 1 0.000083717 0.000002077 -0.000006517 23 1 0.000083693 -0.000002080 -0.000006524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824929 RMS 0.000638744 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 = 0.004678235 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.96157 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421315 -0.000161 0.356843 2 6 0 -0.961820 -0.672554 -1.273380 3 6 0 -0.961912 0.672835 -1.273214 4 1 0 -2.110989 -0.000271 1.409622 5 1 0 -0.468536 1.450701 -1.812031 6 1 0 -3.501333 -0.000212 0.162680 7 8 0 -1.839093 1.167013 -0.294717 8 8 0 -1.838933 -1.167094 -0.295005 9 1 0 -0.468335 -1.450219 -1.812388 10 6 0 1.394140 -1.420992 0.545944 11 1 0 1.382520 -2.509250 0.517727 12 6 0 1.393865 1.420954 0.546333 13 1 0 1.382020 2.509218 0.518402 14 6 0 2.226116 -0.771409 -0.520101 15 1 0 1.892002 -1.139209 -1.511808 16 6 0 2.226006 0.771823 -0.519859 17 1 0 1.891916 1.139885 -1.511476 18 6 0 0.717941 -0.731224 1.476838 19 1 0 0.132351 -1.226977 2.247899 20 6 0 0.717791 0.730800 1.477033 21 1 0 0.132088 1.226230 2.248215 22 1 0 3.271413 1.132646 -0.409135 23 1 0 3.271582 -1.132117 -0.409571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289075 0.000000 3 C 2.289076 1.345388 0.000000 4 H 1.097564 2.995172 2.995173 0.000000 5 H 3.259196 2.245369 1.067155 3.896411 0.000000 6 H 1.097332 2.993900 2.993901 1.867597 3.899037 7 O 1.458015 2.260840 1.403965 2.083567 2.064255 8 O 1.458015 1.403964 2.260840 2.083566 3.321476 9 H 3.259196 1.067155 2.245369 3.896410 2.900920 10 C 4.075809 3.069308 3.639290 3.879475 4.156469 11 H 4.559668 3.475262 4.339297 4.392614 4.953321 12 C 4.075669 3.639146 3.069222 3.879324 3.005213 13 H 4.559434 4.339094 3.475084 4.392370 3.158470 14 C 4.791917 3.277214 3.580019 4.809258 3.723976 15 H 4.836734 2.901536 3.388990 5.084867 3.517088 16 C 4.791885 3.579979 3.277219 4.809215 3.064497 17 H 4.836764 3.389016 2.901592 5.084881 2.399723 18 C 3.412297 3.223157 3.515121 2.922611 4.121309 19 H 3.406227 3.728807 4.147883 2.690742 4.900414 20 C 3.412202 3.515006 3.223139 2.922501 3.569814 21 H 3.406052 4.147728 3.728746 2.690527 4.110564 22 H 5.854667 4.682512 4.345008 5.793240 4.007055 23 H 5.854724 4.345003 4.682542 5.793325 4.756713 6 7 8 9 10 6 H 0.000000 7 O 2.081986 0.000000 8 O 2.081986 2.334107 0.000000 9 H 3.899037 3.321477 2.064254 0.000000 10 C 5.111865 4.225906 3.350287 3.005229 0.000000 11 H 5.502122 4.955176 3.583249 3.158583 1.088686 12 C 5.111738 3.350205 4.225734 4.156319 2.841946 13 H 5.501900 3.583050 4.954940 4.953134 3.930325 14 C 5.819330 4.509346 4.090459 3.064450 1.500198 15 H 5.761014 4.552037 3.924444 2.399639 2.135794 16 C 5.819304 4.090464 4.509288 3.723920 2.576116 17 H 5.761054 3.924496 4.552053 3.517097 3.322477 18 C 4.479248 3.644192 3.141181 3.569764 1.341488 19 H 4.365404 4.010321 3.218060 4.110546 2.127535 20 C 4.479164 3.141184 3.644031 4.121169 2.440202 21 H 4.365245 3.218006 4.010099 4.900243 3.390912 22 H 6.890604 5.111902 5.605128 4.756682 3.310196 23 H 6.890650 5.605193 5.111918 4.007002 2.126322 11 12 13 14 15 11 H 0.000000 12 C 3.930325 0.000000 13 H 5.018468 1.088686 0.000000 14 C 2.192906 2.576117 3.543091 0.000000 15 H 2.501120 3.322427 4.206287 1.109230 0.000000 16 C 3.543091 1.500198 2.192906 1.543231 2.178891 17 H 4.206345 2.135798 2.501094 2.178889 2.279094 18 C 2.126720 2.440202 3.443844 2.502793 3.236801 19 H 2.490109 3.390912 4.302555 3.500460 4.152045 20 C 3.443844 1.341488 2.126720 2.918941 3.716030 21 H 4.302555 2.127534 2.490108 4.004883 4.778114 22 H 4.205996 2.126317 2.514971 2.174945 2.877497 23 H 2.514942 3.310248 4.206055 1.111453 1.765848 16 17 18 19 20 16 C 0.000000 17 H 1.109230 0.000000 18 C 2.918940 3.716085 0.000000 19 H 4.004881 4.778180 1.087760 0.000000 20 C 2.502792 3.236835 1.462024 2.184003 0.000000 21 H 3.500459 4.152075 2.184003 2.453207 1.087760 22 H 1.111453 1.765848 3.681185 4.741451 3.200014 23 H 2.174943 2.877441 3.200053 4.114112 3.681247 21 22 23 21 H 0.000000 22 H 4.114077 0.000000 23 H 4.741524 2.264763 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903232 0.8989574 0.8562213 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4791121168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535678986171E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.77D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393128 -0.000000047 0.000107752 2 6 -0.001635421 0.000000653 -0.001001148 3 6 -0.001635396 -0.000000681 -0.001001142 4 1 0.000070526 0.000000011 -0.000052720 5 1 -0.000162145 -0.000001426 -0.000105956 6 1 -0.000022368 -0.000000016 0.000124377 7 8 -0.001581903 -0.000013852 -0.000806990 8 8 -0.001581945 0.000013795 -0.000806980 9 1 -0.000162152 0.000001425 -0.000105958 10 6 0.001246014 -0.000005620 0.000681077 11 1 0.000129869 0.000001648 0.000075818 12 6 0.001246303 0.000005664 0.000681267 13 1 0.000129913 -0.000001648 0.000075848 14 6 0.000929175 -0.000000670 0.000446791 15 1 0.000040180 0.000003959 0.000051791 16 6 0.000929338 0.000000696 0.000446881 17 1 0.000040199 -0.000003950 0.000051797 18 6 0.001038857 0.000000510 0.000521722 19 1 0.000091018 0.000000773 0.000046928 20 6 0.001039003 -0.000000451 0.000521810 21 1 0.000091039 -0.000000767 0.000046940 22 1 0.000076522 0.000001705 0.000000053 23 1 0.000076500 -0.000001710 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635421 RMS 0.000575798 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 = 0.004983176 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 = 7.21945 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424641 -0.000162 0.357601 2 6 0 -0.975122 -0.672552 -1.281526 3 6 0 -0.975214 0.672832 -1.281360 4 1 0 -2.103721 -0.000270 1.407287 5 1 0 -0.484036 1.450630 -1.822278 6 1 0 -3.506459 -0.000213 0.174118 7 8 0 -1.848792 1.167001 -0.299704 8 8 0 -1.848632 -1.167083 -0.299993 9 1 0 -0.483836 -1.450148 -1.822635 10 6 0 1.404202 -1.421013 0.551413 11 1 0 1.394807 -2.509344 0.524810 12 6 0 1.403929 1.420975 0.551803 13 1 0 1.394311 2.509312 0.525488 14 6 0 2.233728 -0.771397 -0.516432 15 1 0 1.896002 -1.138907 -1.507097 16 6 0 2.233620 0.771811 -0.516189 17 1 0 1.895917 1.139584 -1.506764 18 6 0 0.726581 -0.731219 1.481182 19 1 0 0.141439 -1.226903 2.252627 20 6 0 0.726432 0.730796 1.481377 21 1 0 0.141177 1.226157 2.252945 22 1 0 3.279232 1.132886 -0.408857 23 1 0 3.279399 -1.132357 -0.409294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289094 0.000000 3 C 2.289094 1.345384 0.000000 4 H 1.097648 2.992561 2.992561 0.000000 5 H 3.259235 2.245323 1.067153 3.893402 0.000000 6 H 1.097267 2.996432 2.996432 1.867721 3.901997 7 O 1.458054 2.260803 1.403920 2.083586 2.064276 8 O 1.458054 1.403919 2.260802 2.083585 3.321429 9 H 3.259235 1.067153 2.245323 3.893401 2.900778 10 C 4.088572 3.095326 3.661266 3.880278 4.176863 11 H 4.572979 3.500460 4.359529 4.394760 4.971948 12 C 4.088435 3.661125 3.095243 3.880130 3.033406 13 H 4.572750 4.359331 3.500286 4.394520 3.187632 14 C 4.801994 3.300282 3.601142 4.807162 3.745514 15 H 4.841672 2.917485 3.402534 5.078180 3.531235 16 C 4.801963 3.601104 3.300288 4.807120 3.090682 17 H 4.841704 3.402563 2.917543 5.078196 2.420842 18 C 3.424482 3.245272 3.535408 2.924099 4.139916 19 H 3.417717 3.747567 4.164730 2.694434 4.915817 20 C 3.424389 3.535295 3.245255 2.923990 3.591313 21 H 3.417544 4.164577 3.747507 2.694221 4.129009 22 H 5.865614 4.703263 4.367290 5.792980 4.032482 23 H 5.865669 4.367283 4.703290 5.793063 4.778262 6 7 8 9 10 6 H 0.000000 7 O 2.082008 0.000000 8 O 2.082008 2.334084 0.000000 9 H 3.901997 3.321429 2.064275 0.000000 10 C 5.125975 4.243134 3.371988 3.033420 0.000000 11 H 5.517348 4.971546 3.605809 3.187741 1.088697 12 C 5.125850 3.371908 4.242965 4.176717 2.841988 13 H 5.517130 3.605615 4.971315 4.971764 3.930423 14 C 5.832781 4.524525 4.107198 3.090635 1.500136 15 H 5.771454 4.560536 3.934485 2.420757 2.135161 16 C 5.832757 4.107204 4.524470 3.745460 2.576079 17 H 5.771496 3.934538 4.560554 3.531249 3.321827 18 C 4.490146 3.661603 3.161373 3.591264 1.341439 19 H 4.374029 4.025691 3.237256 4.128991 2.127530 20 C 4.490064 3.161377 3.661445 4.139778 2.440182 21 H 4.373872 3.237204 4.025472 4.915648 3.390863 22 H 6.904301 5.129299 5.621093 4.778234 3.310627 23 H 6.904346 5.621157 5.129313 4.032427 2.126651 11 12 13 14 15 11 H 0.000000 12 C 3.930423 0.000000 13 H 5.018656 1.088697 0.000000 14 C 2.192815 2.576080 3.543059 0.000000 15 H 2.501587 3.321777 4.206256 1.109297 0.000000 16 C 3.543059 1.500136 2.192815 1.543208 2.178699 17 H 4.206314 2.135165 2.501561 2.178697 2.278491 18 C 2.126712 2.440182 3.443872 2.502713 3.234744 19 H 2.490169 3.390862 4.302558 3.500408 4.149911 20 C 3.443872 1.341439 2.126712 2.918864 3.714116 21 H 4.302558 2.127529 2.490168 4.004802 4.776070 22 H 4.205785 2.126646 2.514056 2.175073 2.877585 23 H 2.514027 3.310680 4.205844 1.111395 1.766070 16 17 18 19 20 16 C 0.000000 17 H 1.109296 0.000000 18 C 2.918863 3.714172 0.000000 19 H 4.004801 4.776137 1.087760 0.000000 20 C 2.502712 3.234778 1.462015 2.183948 0.000000 21 H 3.500407 4.149941 2.183949 2.453060 1.087760 22 H 1.111395 1.766070 3.682820 4.743190 3.201789 23 H 2.175072 2.877530 3.201827 4.116013 3.682882 21 22 23 21 H 0.000000 22 H 4.115978 0.000000 23 H 4.743262 2.265242 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866213 0.8909511 0.8497906 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9475122240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539086426202E-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=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379420 -0.000000040 0.000069365 2 6 -0.001464802 0.000000535 -0.000884504 3 6 -0.001464779 -0.000000565 -0.000884499 4 1 0.000057047 0.000000009 -0.000051290 5 1 -0.000145114 -0.000001378 -0.000093409 6 1 -0.000019153 -0.000000013 0.000106264 7 8 -0.001434275 -0.000013496 -0.000723864 8 8 -0.001434329 0.000013443 -0.000723869 9 1 -0.000145122 0.000001377 -0.000093411 10 6 0.001098637 -0.000003899 0.000590475 11 1 0.000110658 0.000001082 0.000063155 12 6 0.001098885 0.000003940 0.000590638 13 1 0.000110695 -0.000001081 0.000063180 14 6 0.000842860 -0.000000453 0.000402299 15 1 0.000040698 0.000003082 0.000045107 16 6 0.000843017 0.000000476 0.000402387 17 1 0.000040719 -0.000003071 0.000045113 18 6 0.000966612 0.000000914 0.000489658 19 1 0.000085684 0.000000713 0.000044676 20 6 0.000966732 -0.000000858 0.000489730 21 1 0.000085699 -0.000000707 0.000044685 22 1 0.000069536 0.000001388 0.000004064 23 1 0.000069514 -0.000001395 0.000004051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464802 RMS 0.000518055 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 = 0.005236693 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 = 7.47732 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428220 -0.000162 0.358104 2 6 0 -0.988390 -0.672551 -1.289550 3 6 0 -0.988482 0.672831 -1.289384 4 1 0 -2.097114 -0.000270 1.404708 5 1 0 -0.499483 1.450559 -1.832372 6 1 0 -3.511671 -0.000215 0.184922 7 8 0 -1.858560 1.166987 -0.304675 8 8 0 -1.858400 -1.167069 -0.304964 9 1 0 -0.499283 -1.450078 -1.832729 10 6 0 1.414102 -1.421025 0.556713 11 1 0 1.406526 -2.509412 0.531425 12 6 0 1.413832 1.420988 0.557104 13 1 0 1.406034 2.509380 0.532106 14 6 0 2.241407 -0.771386 -0.512763 15 1 0 1.900437 -1.138638 -1.502479 16 6 0 2.241300 0.771801 -0.512519 17 1 0 1.900355 1.139317 -1.502145 18 6 0 0.735504 -0.731213 1.485696 19 1 0 0.150918 -1.226827 2.257607 20 6 0 0.735357 0.730791 1.485891 21 1 0 0.150658 1.226081 2.257925 22 1 0 3.287087 1.133099 -0.408211 23 1 0 3.287252 -1.132571 -0.408650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289100 0.000000 3 C 2.289100 1.345382 0.000000 4 H 1.097730 2.990026 2.990026 0.000000 5 H 3.259265 2.245280 1.067154 3.890503 0.000000 6 H 1.097204 2.998841 2.998841 1.867846 3.904805 7 O 1.458090 2.260768 1.403879 2.083599 2.064307 8 O 1.458089 1.403878 2.260768 2.083598 3.321386 9 H 3.259264 1.067154 2.245281 3.890502 2.900637 10 C 4.101432 3.121037 3.683031 3.881531 4.197086 11 H 4.586029 3.525002 4.379279 4.397035 4.990169 12 C 4.101296 3.682894 3.120956 3.881384 3.061249 13 H 4.585803 4.379085 3.524833 4.396797 3.216031 14 C 4.812340 3.323365 3.622304 4.805630 3.767079 15 H 4.847182 2.933922 3.416531 5.072281 3.545756 16 C 4.812310 3.622268 3.323373 4.805589 3.116827 17 H 4.847216 3.416565 2.933984 5.072299 2.442364 18 C 3.437303 3.267605 3.555916 2.926527 4.158713 19 H 3.429981 3.766639 4.181875 2.699171 4.931465 20 C 3.437211 3.555805 3.267588 2.926419 3.613000 21 H 3.429811 4.181724 3.766580 2.698961 4.147723 22 H 5.876756 4.724070 4.389625 5.793170 4.057971 23 H 5.876809 4.389615 4.724095 5.793252 4.799886 6 7 8 9 10 6 H 0.000000 7 O 2.082028 0.000000 8 O 2.082028 2.334055 0.000000 9 H 3.904805 3.321387 2.064306 0.000000 10 C 5.140056 4.260295 3.393561 3.061262 0.000000 11 H 5.532160 4.987561 3.627834 3.216135 1.088708 12 C 5.139933 3.393483 4.260129 4.196943 2.842012 13 H 5.531946 3.627644 4.987333 4.989989 3.930490 14 C 5.846313 4.539859 4.124095 3.116780 1.500080 15 H 5.782235 4.569540 3.945087 2.442277 2.134604 16 C 5.846290 4.124103 4.539805 3.767028 2.576043 17 H 5.782280 3.945142 4.569562 3.545775 3.321248 18 C 4.501651 3.679370 3.181945 3.612951 1.341397 19 H 4.383509 4.041489 3.256946 4.147705 2.127532 20 C 4.501570 3.181949 3.679213 4.158578 2.440160 21 H 4.383354 3.256896 4.041272 4.931298 3.390809 22 H 6.918043 5.146801 5.637151 4.799861 3.310997 23 H 6.918086 5.637212 5.146813 4.057914 2.126927 11 12 13 14 15 11 H 0.000000 12 C 3.930491 0.000000 13 H 5.018793 1.088708 0.000000 14 C 2.192736 2.576043 3.543025 0.000000 15 H 2.501947 3.321198 4.206187 1.109357 0.000000 16 C 3.543025 1.500080 2.192736 1.543187 2.178529 17 H 4.206246 2.134608 2.501921 2.178527 2.277955 18 C 2.126710 2.440160 3.443892 2.502637 3.232995 19 H 2.490237 3.390809 4.302547 3.500360 4.148113 20 C 3.443892 1.341397 2.126710 2.918791 3.712484 21 H 4.302548 2.127531 2.490237 4.004724 4.774334 22 H 4.205629 2.126923 2.513306 2.175188 2.877675 23 H 2.513278 3.311049 4.205688 1.111345 1.766283 16 17 18 19 20 16 C 0.000000 17 H 1.109357 0.000000 18 C 2.918790 3.712540 0.000000 19 H 4.004723 4.774401 1.087760 0.000000 20 C 2.502637 3.233029 1.462004 2.183891 0.000000 21 H 3.500359 4.148144 2.183892 2.452908 1.087759 22 H 1.111345 1.766283 3.684172 4.744618 3.203249 23 H 2.175187 2.877619 3.203288 4.117573 3.684233 21 22 23 21 H 0.000000 22 H 4.117538 0.000000 23 H 4.744690 2.265670 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830168 0.8829851 0.8433479 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4167336916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542144242556E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 -0.000365595 -0.000000035 0.000036220 2 6 -0.001310733 0.000000420 -0.000781626 3 6 -0.001310707 -0.000000452 -0.000781617 4 1 0.000044706 0.000000007 -0.000048886 5 1 -0.000129813 -0.000001326 -0.000082332 6 1 -0.000016904 -0.000000011 0.000089467 7 8 -0.001292561 -0.000012841 -0.000644845 8 8 -0.001292625 0.000012791 -0.000644858 9 1 -0.000129820 0.000001325 -0.000082334 10 6 0.000971711 -0.000002784 0.000514788 11 1 0.000095143 0.000000719 0.000053206 12 6 0.000971921 0.000002822 0.000514924 13 1 0.000095173 -0.000000718 0.000053226 14 6 0.000760774 -0.000000352 0.000360108 15 1 0.000039622 0.000002427 0.000039424 16 6 0.000760928 0.000000373 0.000360199 17 1 0.000039646 -0.000002415 0.000039430 18 6 0.000891942 0.000001061 0.000454631 19 1 0.000079756 0.000000652 0.000041889 20 6 0.000892040 -0.000001009 0.000454688 21 1 0.000079768 -0.000000647 0.000041896 22 1 0.000062824 0.000001120 0.000006210 23 1 0.000062802 -0.000001128 0.000006194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310733 RMS 0.000465031 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 = 0.005422491 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 = 7.73520 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432068 -0.000162 0.358343 2 6 0 -1.001635 -0.672551 -1.297468 3 6 0 -1.001727 0.672831 -1.297302 4 1 0 -2.091255 -0.000269 1.401908 5 1 0 -0.514891 1.450490 -1.842336 6 1 0 -3.516986 -0.000216 0.195008 7 8 0 -1.868362 1.166970 -0.309607 8 8 0 -1.868202 -1.167053 -0.309896 9 1 0 -0.514693 -1.450009 -1.842693 10 6 0 1.423890 -1.421031 0.561885 11 1 0 1.417823 -2.509463 0.537687 12 6 0 1.423621 1.420994 0.562278 13 1 0 1.417335 2.509431 0.538370 14 6 0 2.249129 -0.771377 -0.509105 15 1 0 1.905192 -1.138397 -1.497943 16 6 0 2.249023 0.771792 -0.508860 17 1 0 1.905113 1.139078 -1.497608 18 6 0 0.744664 -0.731207 1.490349 19 1 0 0.160719 -1.226748 2.262790 20 6 0 0.744518 0.730785 1.490545 21 1 0 0.160461 1.226003 2.263109 22 1 0 3.294966 1.133291 -0.407309 23 1 0 3.295128 -1.132764 -0.407751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289095 0.000000 3 C 2.289096 1.345383 0.000000 4 H 1.097808 2.987619 2.987620 0.000000 5 H 3.259287 2.245241 1.067157 3.887769 0.000000 6 H 1.097144 3.001084 3.001085 1.867971 3.907415 7 O 1.458123 2.260735 1.403841 2.083606 2.064346 8 O 1.458123 1.403841 2.260735 2.083605 3.321348 9 H 3.259286 1.067157 2.245241 3.887768 2.900500 10 C 4.114451 3.146520 3.704652 3.883355 4.217201 11 H 4.598958 3.549058 4.398682 4.399610 5.008105 12 C 4.114318 3.704518 3.146442 3.883210 3.088829 13 H 4.598736 4.398492 3.548894 4.399375 3.243857 14 C 4.822950 3.346453 3.643495 4.804739 3.788668 15 H 4.853164 2.950736 3.430886 5.067155 3.560582 16 C 4.822922 3.643461 3.346462 4.804699 3.142930 17 H 4.853202 3.430924 2.950801 5.067175 2.464190 18 C 3.450723 3.290125 3.576619 2.929937 4.177687 19 H 3.442961 3.785980 4.199279 2.704951 4.947334 20 C 3.450632 3.576509 3.290109 2.929830 3.634856 21 H 3.442793 4.199129 3.785922 2.704743 4.166674 22 H 5.888112 4.744916 4.411993 5.793929 4.083494 23 H 5.888164 4.411980 4.744938 5.794009 4.821565 6 7 8 9 10 6 H 0.000000 7 O 2.082048 0.000000 8 O 2.082048 2.334023 0.000000 9 H 3.907415 3.321349 2.064345 0.000000 10 C 5.154179 4.277402 3.415022 3.088841 0.000000 11 H 5.546719 5.003307 3.649441 3.243959 1.088718 12 C 5.154059 3.414947 4.277239 4.217061 2.842025 13 H 5.546508 3.649255 5.003083 5.007930 3.930538 14 C 5.859910 4.555295 4.141094 3.142882 1.500030 15 H 5.793233 4.578927 3.956106 2.464101 2.134110 16 C 5.859888 4.141102 4.555244 3.788620 2.576007 17 H 5.793280 3.956164 4.578953 3.560606 3.320730 18 C 4.513748 3.697407 3.202798 3.634808 1.341361 19 H 4.393816 4.057621 3.277011 4.166656 2.127539 20 C 4.513667 3.202802 3.697253 4.177554 2.440137 21 H 4.393663 3.276961 4.057406 4.947170 3.390753 22 H 6.931834 5.164362 5.653263 4.821542 3.311318 23 H 6.931875 5.653321 5.164372 4.083435 2.127164 11 12 13 14 15 11 H 0.000000 12 C 3.930538 0.000000 13 H 5.018894 1.088718 0.000000 14 C 2.192666 2.576007 3.542991 0.000000 15 H 2.502226 3.320678 4.206094 1.109413 0.000000 16 C 3.542991 1.500030 2.192666 1.543169 2.178378 17 H 4.206153 2.134114 2.502199 2.178376 2.277475 18 C 2.126711 2.440137 3.443906 2.502567 3.231488 19 H 2.490311 3.390752 4.302528 3.500317 4.146578 20 C 3.443906 1.341361 2.126712 2.918723 3.711074 21 H 4.302528 2.127539 2.490310 4.004651 4.772839 22 H 4.205513 2.127159 2.512682 2.175293 2.877763 23 H 2.512653 3.311371 4.205572 1.111301 1.766487 16 17 18 19 20 16 C 0.000000 17 H 1.109412 0.000000 18 C 2.918722 3.711131 0.000000 19 H 4.004650 4.772907 1.087759 0.000000 20 C 2.502567 3.231524 1.461992 2.183832 0.000000 21 H 3.500317 4.146609 2.183832 2.452752 1.087759 22 H 1.111301 1.766487 3.685309 4.745811 3.204474 23 H 2.175291 2.877707 3.204512 4.118877 3.685371 21 22 23 21 H 0.000000 22 H 4.118842 0.000000 23 H 4.745884 2.266055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795059 0.8750661 0.8369004 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8871009663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544882935506E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 -0.000350806 -0.000000030 0.000008646 2 6 -0.001171219 0.000000311 -0.000690450 3 6 -0.001171188 -0.000000344 -0.000690436 4 1 0.000033772 0.000000006 -0.000045769 5 1 -0.000116033 -0.000001276 -0.000072517 6 1 -0.000015364 -0.000000008 0.000074292 7 8 -0.001158329 -0.000011950 -0.000571049 8 8 -0.001158399 0.000011902 -0.000571070 9 1 -0.000116040 0.000001275 -0.000072519 10 6 0.000861307 -0.000002048 0.000450824 11 1 0.000082466 0.000000500 0.000045316 12 6 0.000861485 0.000002084 0.000450937 13 1 0.000082492 -0.000000498 0.000045332 14 6 0.000683495 -0.000000326 0.000320656 15 1 0.000037512 0.000001940 0.000034568 16 6 0.000683645 0.000000347 0.000320748 17 1 0.000037538 -0.000001927 0.000034572 18 6 0.000816842 0.000001051 0.000418080 19 1 0.000073512 0.000000590 0.000038777 20 6 0.000816918 -0.000001003 0.000418124 21 1 0.000073521 -0.000000585 0.000038782 22 1 0.000056446 0.000000896 0.000007088 23 1 0.000056425 -0.000000905 0.000007068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171219 RMS 0.000416347 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 = 0.005538239 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 = 7.99309 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436193 -0.000163 0.358318 2 6 0 -1.014865 -0.672552 -1.305296 3 6 0 -1.014956 0.672832 -1.305130 4 1 0 -2.086199 -0.000268 1.398917 5 1 0 -0.530277 1.450423 -1.852188 6 1 0 -3.522419 -0.000217 0.204322 7 8 0 -1.878168 1.166953 -0.314482 8 8 0 -1.878009 -1.167036 -0.314771 9 1 0 -0.530079 -1.449943 -1.852546 10 6 0 1.433603 -1.421033 0.566964 11 1 0 1.428818 -2.509501 0.543686 12 6 0 1.433336 1.420996 0.567358 13 1 0 1.428333 2.509470 0.544371 14 6 0 2.256878 -0.771369 -0.505468 15 1 0 1.910172 -1.138180 -1.493475 16 6 0 2.256774 0.771784 -0.505222 17 1 0 1.910097 1.138862 -1.493140 18 6 0 0.754021 -0.731201 1.495115 19 1 0 0.170785 -1.226669 2.268137 20 6 0 0.753875 0.730779 1.495312 21 1 0 0.170527 1.225924 2.268456 22 1 0 3.302859 1.133465 -0.406243 23 1 0 3.303018 -1.132940 -0.406687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289082 0.000000 3 C 2.289082 1.345384 0.000000 4 H 1.097880 2.985380 2.985380 0.000000 5 H 3.259303 2.245204 1.067162 3.885239 0.000000 6 H 1.097088 3.003134 3.003134 1.868096 3.909797 7 O 1.458154 2.260705 1.403807 2.083607 2.064390 8 O 1.458154 1.403806 2.260705 2.083607 3.321314 9 H 3.259303 1.067162 2.245204 3.885239 2.900366 10 C 4.127678 3.171841 3.726184 3.885836 4.237261 11 H 4.611881 3.572772 4.417849 4.402614 5.025859 12 C 4.127548 3.726053 3.171765 3.885694 3.116223 13 H 4.611663 4.417663 3.572611 4.402382 3.271273 14 C 4.833819 3.369538 3.664706 4.804539 3.810281 15 H 4.859538 2.967838 3.445521 5.062782 3.575658 16 C 4.833793 3.664676 3.369549 4.804501 3.168994 17 H 4.859580 3.445564 2.967906 5.062805 2.486244 18 C 3.464706 3.312808 3.597493 2.934342 4.196825 19 H 3.456596 3.805553 4.216908 2.711748 4.963405 20 C 3.464616 3.597386 3.312792 2.934237 3.656868 21 H 3.456430 4.216761 3.805495 2.711542 4.185837 22 H 5.899694 4.765788 4.434378 5.795334 4.109032 23 H 5.899743 4.434362 4.765807 5.795413 4.843283 6 7 8 9 10 6 H 0.000000 7 O 2.082068 0.000000 8 O 2.082068 2.333990 0.000000 9 H 3.909797 3.321315 2.064389 0.000000 10 C 5.168402 4.294467 3.436386 3.116234 0.000000 11 H 5.561153 5.018857 3.670731 3.271371 1.088728 12 C 5.168284 3.436312 4.294307 4.237125 2.842029 13 H 5.560945 3.670548 5.018637 5.025688 3.930571 14 C 5.873564 4.570796 4.158150 3.168945 1.499985 15 H 5.804354 4.588593 3.967429 2.486152 2.133667 16 C 5.873544 4.158159 4.570747 3.810237 2.575973 17 H 5.804405 3.967490 4.588624 3.575688 3.320261 18 C 4.526414 3.715649 3.223852 3.656821 1.341329 19 H 4.404914 4.074010 3.297351 4.185820 2.127552 20 C 4.526334 3.223857 3.715497 4.196694 2.440114 21 H 4.404761 3.297302 4.073797 4.963242 3.390695 22 H 6.945678 5.181948 5.669397 4.843264 3.311602 23 H 6.945717 5.669454 5.181955 4.108970 2.127371 11 12 13 14 15 11 H 0.000000 12 C 3.930571 0.000000 13 H 5.018970 1.088728 0.000000 14 C 2.192604 2.575974 3.542958 0.000000 15 H 2.502448 3.320209 4.205988 1.109465 0.000000 16 C 3.542958 1.499985 2.192604 1.543152 2.178242 17 H 4.206048 2.133671 2.502421 2.178241 2.277042 18 C 2.126716 2.440113 3.443916 2.502504 3.230169 19 H 2.490389 3.390695 4.302502 3.500281 4.145241 20 C 3.443916 1.341329 2.126716 2.918662 3.709835 21 H 4.302502 2.127551 2.490388 4.004584 4.771528 22 H 4.205424 2.127366 2.512151 2.175388 2.877850 23 H 2.512122 3.311656 4.205485 1.111261 1.766680 16 17 18 19 20 16 C 0.000000 17 H 1.109465 0.000000 18 C 2.918661 3.709894 0.000000 19 H 4.004583 4.771598 1.087757 0.000000 20 C 2.502503 3.230205 1.461980 2.183771 0.000000 21 H 3.500280 4.145273 2.183772 2.452593 1.087757 22 H 1.111262 1.766680 3.686287 4.746833 3.205524 23 H 2.175387 2.877793 3.205563 4.119994 3.686350 21 22 23 21 H 0.000000 22 H 4.119959 0.000000 23 H 4.746907 2.266405 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760853 0.8671997 0.8304542 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3588952829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547330069708E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-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 -0.000334477 -0.000000026 -0.000013318 2 6 -0.001044586 0.000000209 -0.000609290 3 6 -0.001044552 -0.000000242 -0.000609275 4 1 0.000024392 0.000000005 -0.000042208 5 1 -0.000103586 -0.000001232 -0.000063783 6 1 -0.000014276 -0.000000007 0.000060918 7 8 -0.001032701 -0.000010907 -0.000503157 8 8 -0.001032775 0.000010863 -0.000503183 9 1 -0.000103593 0.000001230 -0.000063785 10 6 0.000764165 -0.000001552 0.000395970 11 1 0.000071926 0.000000374 0.000038949 12 6 0.000764312 0.000001586 0.000396062 13 1 0.000071947 -0.000000372 0.000038962 14 6 0.000611408 -0.000000348 0.000284221 15 1 0.000034817 0.000001577 0.000030385 16 6 0.000611561 0.000000367 0.000284317 17 1 0.000034846 -0.000001563 0.000030388 18 6 0.000742936 0.000000961 0.000381227 19 1 0.000067178 0.000000527 0.000035508 20 6 0.000742991 -0.000000917 0.000381257 21 1 0.000067183 -0.000000523 0.000035510 22 1 0.000050453 0.000000707 0.000007174 23 1 0.000050432 -0.000000717 0.000007151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044586 RMS 0.000371691 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 = 0.005594190 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 = 8.25097 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440595 -0.000163 0.358035 2 6 0 -1.028086 -0.672554 -1.313047 3 6 0 -1.028177 0.672833 -1.312880 4 1 0 -2.081966 -0.000268 1.395761 5 1 0 -0.545652 1.450359 -1.861946 6 1 0 -3.527982 -0.000219 0.212848 7 8 0 -1.887959 1.166936 -0.319290 8 8 0 -1.887801 -1.167019 -0.319580 9 1 0 -0.545456 -1.449879 -1.862305 10 6 0 1.443273 -1.421032 0.571974 11 1 0 1.439601 -2.509530 0.549493 12 6 0 1.443008 1.420996 0.572370 13 1 0 1.439119 2.509499 0.550180 14 6 0 2.264643 -0.771361 -0.501858 15 1 0 1.915309 -1.137982 -1.489065 16 6 0 2.264541 0.771777 -0.501610 17 1 0 1.915239 1.138666 -1.488729 18 6 0 0.763540 -0.731194 1.499972 19 1 0 0.181065 -1.226588 2.273611 20 6 0 0.763395 0.730773 1.500169 21 1 0 0.180807 1.225844 2.273931 22 1 0 3.310758 1.133625 -0.405075 23 1 0 3.310915 -1.133102 -0.405524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289062 0.000000 3 C 2.289063 1.345388 0.000000 4 H 1.097948 2.983332 2.983333 0.000000 5 H 3.259316 2.245171 1.067169 3.882942 0.000000 6 H 1.097036 3.004974 3.004974 1.868220 3.911935 7 O 1.458183 2.260676 1.403774 2.083604 2.064438 8 O 1.458183 1.403774 2.260676 2.083604 3.321284 9 H 3.259316 1.067169 2.245171 3.882941 2.900237 10 C 4.141143 3.197051 3.747667 3.889024 4.257308 11 H 4.624879 3.596250 4.436868 4.406132 5.043510 12 C 4.141015 3.747539 3.196978 3.888882 3.143489 13 H 4.624663 4.436686 3.596093 4.405903 3.298401 14 C 4.844938 3.392618 3.685935 4.805055 3.831923 15 H 4.866242 2.985160 3.460376 5.059133 3.590944 16 C 4.844914 3.685908 3.392631 4.805018 3.195023 17 H 4.866289 3.460426 2.985234 5.059161 2.508472 18 C 3.479211 3.335631 3.618519 2.939731 4.216118 19 H 3.470828 3.825326 4.234736 2.719520 4.979659 20 C 3.479122 3.618413 3.335615 2.939626 3.679025 21 H 3.470663 4.234589 3.825268 2.719316 4.205191 22 H 5.911504 4.786676 4.456770 5.797431 4.134573 23 H 5.911551 4.456751 4.786691 5.797508 4.865033 6 7 8 9 10 6 H 0.000000 7 O 2.082090 0.000000 8 O 2.082090 2.333956 0.000000 9 H 3.911935 3.321284 2.064437 0.000000 10 C 5.182765 4.311500 3.457664 3.143499 0.000000 11 H 5.575559 5.034267 3.691778 3.298497 1.088737 12 C 5.182648 3.457592 4.311343 4.257176 2.842027 13 H 5.575354 3.691599 5.034051 5.043342 3.930594 14 C 5.887271 4.586331 4.175232 3.194974 1.499945 15 H 5.815534 4.598463 3.978968 2.508376 2.133265 16 C 5.887253 4.175243 4.586285 3.831883 2.575942 17 H 5.815589 3.979033 4.598501 3.590981 3.319835 18 C 4.539623 3.734041 3.245046 3.678979 1.341302 19 H 4.416758 4.090594 3.317890 4.205175 2.127568 20 C 4.539544 3.245050 3.733891 4.215989 2.440091 21 H 4.416606 3.317840 4.090383 4.979498 3.390638 22 H 6.959583 5.199532 5.685533 4.865018 3.311857 23 H 6.959620 5.685587 5.199537 4.134508 2.127556 11 12 13 14 15 11 H 0.000000 12 C 3.930594 0.000000 13 H 5.019030 1.088737 0.000000 14 C 2.192547 2.575942 3.542925 0.000000 15 H 2.502631 3.319781 4.205876 1.109515 0.000000 16 C 3.542925 1.499945 2.192548 1.543138 2.178120 17 H 4.205938 2.133269 2.502603 2.178119 2.276648 18 C 2.126722 2.440091 3.443923 2.502447 3.228992 19 H 2.490469 3.390638 4.302472 3.500251 4.144055 20 C 3.443923 1.341302 2.126722 2.918606 3.708729 21 H 4.302472 2.127568 2.490469 4.004522 4.770357 22 H 4.205355 2.127551 2.511688 2.175476 2.877935 23 H 2.511658 3.311912 4.205417 1.111225 1.766862 16 17 18 19 20 16 C 0.000000 17 H 1.109515 0.000000 18 C 2.918605 3.708789 0.000000 19 H 4.004522 4.770429 1.087755 0.000000 20 C 2.502447 3.229029 1.461968 2.183709 0.000000 21 H 3.500250 4.144087 2.183710 2.452432 1.087755 22 H 1.111226 1.766863 3.687150 4.747731 3.206447 23 H 2.175475 2.877876 3.206487 4.120979 3.687214 21 22 23 21 H 0.000000 22 H 4.120943 0.000000 23 H 4.747807 2.266727 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727518 0.8593908 0.8240150 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8323787817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549510814881E-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=7.10D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316341 -0.000000023 -0.000029908 2 6 -0.000929450 0.000000114 -0.000536779 3 6 -0.000929418 -0.000000147 -0.000536763 4 1 0.000016601 0.000000004 -0.000038444 5 1 -0.000092314 -0.000001193 -0.000055981 6 1 -0.000013419 -0.000000005 0.000049403 7 8 -0.000916334 -0.000009812 -0.000441464 8 8 -0.000916412 0.000009770 -0.000441494 9 1 -0.000092321 0.000001191 -0.000055983 10 6 0.000677716 -0.000001208 0.000348195 11 1 0.000062974 0.000000302 0.000033690 12 6 0.000677835 0.000001239 0.000348268 13 1 0.000062990 -0.000000300 0.000033699 14 6 0.000544719 -0.000000394 0.000250935 15 1 0.000031873 0.000001303 0.000026747 16 6 0.000544874 0.000000412 0.000251036 17 1 0.000031905 -0.000001287 0.000026749 18 6 0.000671450 0.000000838 0.000345014 19 1 0.000060927 0.000000467 0.000032215 20 6 0.000671486 -0.000000797 0.000345031 21 1 0.000060929 -0.000000463 0.000032215 22 1 0.000044876 0.000000549 0.000006823 23 1 0.000044854 -0.000000560 0.000006796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929450 RMS 0.000330789 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 = 0.005608510 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.50886 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445266 -0.000163 0.357508 2 6 0 -1.041305 -0.672556 -1.320729 3 6 0 -1.041395 0.672835 -1.320562 4 1 0 -2.078546 -0.000268 1.392468 5 1 0 -0.561027 1.450297 -1.871623 6 1 0 -3.533679 -0.000220 0.220598 7 8 0 -1.897720 1.166920 -0.324027 8 8 0 -1.897563 -1.167003 -0.324317 9 1 0 -0.560832 -1.449817 -1.871982 10 6 0 1.452917 -1.421029 0.576933 11 1 0 1.450237 -2.509553 0.555159 12 6 0 1.452654 1.420993 0.577330 13 1 0 1.449757 2.509523 0.555848 14 6 0 2.272416 -0.771355 -0.498275 15 1 0 1.920558 -1.137800 -1.484704 16 6 0 2.272317 0.771770 -0.498026 17 1 0 1.920494 1.138487 -1.484366 18 6 0 0.773195 -0.731188 1.504901 19 1 0 0.191520 -1.226507 2.279187 20 6 0 0.773050 0.730768 1.505098 21 1 0 0.191263 1.225764 2.279506 22 1 0 3.318661 1.133772 -0.403849 23 1 0 3.318814 -1.133251 -0.404302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289039 0.000000 3 C 2.289039 1.345392 0.000000 4 H 1.098010 2.981490 2.981491 0.000000 5 H 3.259328 2.245141 1.067178 3.880888 0.000000 6 H 1.096990 3.006603 3.006603 1.868340 3.913828 7 O 1.458211 2.260649 1.403743 2.083598 2.064487 8 O 1.458211 1.403743 2.260649 2.083597 3.321257 9 H 3.259327 1.067178 2.245141 3.880888 2.900115 10 C 4.154857 3.222185 3.769132 3.892928 4.277372 11 H 4.638000 3.619571 4.455800 4.410205 5.061113 12 C 4.154731 3.769006 3.222114 3.892789 3.170668 13 H 4.637787 4.455621 3.619416 4.409978 3.325331 14 C 4.856297 3.415690 3.707180 4.806283 3.853598 15 H 4.873230 3.002660 3.475414 5.056177 3.606413 16 C 4.856275 3.707157 3.415705 4.806248 3.221026 17 H 4.873283 3.475472 3.002741 5.056210 2.530838 18 C 3.494195 3.358576 3.639679 2.946067 4.235556 19 H 3.485600 3.845272 4.252738 2.728210 4.996081 20 C 3.494107 3.639574 3.358560 2.945963 3.701314 21 H 3.485435 4.252592 3.845214 2.728006 4.224716 22 H 5.923540 4.807576 4.479164 5.800227 4.160111 23 H 5.923585 4.479142 4.807588 5.800304 4.886810 6 7 8 9 10 6 H 0.000000 7 O 2.082112 0.000000 8 O 2.082112 2.333923 0.000000 9 H 3.913828 3.321257 2.064486 0.000000 10 C 5.197290 4.328508 3.478865 3.170679 0.000000 11 H 5.590001 5.049578 3.712638 3.325425 1.088745 12 C 5.197175 3.478794 4.328354 4.277243 2.842023 13 H 5.589798 3.712461 5.049365 5.060949 3.930610 14 C 5.901032 4.601881 4.192318 3.220975 1.499910 15 H 5.826735 4.608487 3.990664 2.530738 2.132898 16 C 5.901016 4.192330 4.601839 3.853562 2.575912 17 H 5.826797 3.990734 4.608531 3.606459 3.319444 18 C 4.553341 3.752542 3.266331 3.701270 1.341278 19 H 4.429297 4.107327 3.338568 4.224702 2.127588 20 C 4.553262 3.266334 3.752395 4.235430 2.440069 21 H 4.429145 3.338517 4.107118 4.995922 3.390581 22 H 6.973552 5.217097 5.701656 4.886800 3.312090 23 H 6.973587 5.701706 5.217099 4.160042 2.127724 11 12 13 14 15 11 H 0.000000 12 C 3.930610 0.000000 13 H 5.019076 1.088745 0.000000 14 C 2.192496 2.575913 3.542894 0.000000 15 H 2.502789 3.319388 4.205766 1.109562 0.000000 16 C 3.542894 1.499909 2.192496 1.543125 2.178010 17 H 4.205830 2.132903 2.502760 2.178008 2.276287 18 C 2.126730 2.440069 3.443929 2.502397 3.227927 19 H 2.490552 3.390581 4.302439 3.500227 4.142984 20 C 3.443929 1.341278 2.126730 2.918557 3.707726 21 H 4.302439 2.127588 2.490551 4.004466 4.769295 22 H 4.205297 2.127719 2.511276 2.175558 2.878017 23 H 2.511245 3.312147 4.205361 1.111192 1.767034 16 17 18 19 20 16 C 0.000000 17 H 1.109562 0.000000 18 C 2.918556 3.707789 0.000000 19 H 4.004466 4.769369 1.087753 0.000000 20 C 2.502397 3.227965 1.461955 2.183647 0.000000 21 H 3.500226 4.143018 2.183648 2.452271 1.087753 22 H 1.111192 1.767034 3.687926 4.748538 3.207277 23 H 2.175556 2.877956 3.207318 4.121866 3.687992 21 22 23 21 H 0.000000 22 H 4.121829 0.000000 23 H 4.748616 2.267024 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695028 0.8516437 0.8175880 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3078049797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551448294705E-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=1.99D-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 -0.000296390 -0.000000020 -0.000041581 2 6 -0.000824672 0.000000035 -0.000471821 3 6 -0.000824640 -0.000000068 -0.000471805 4 1 0.000010340 0.000000003 -0.000034678 5 1 -0.000082082 -0.000001161 -0.000048990 6 1 -0.000012620 -0.000000004 0.000039702 7 8 -0.000809484 -0.000008744 -0.000385933 8 8 -0.000809566 0.000008705 -0.000385966 9 1 -0.000082090 0.000001159 -0.000048993 10 6 0.000600048 -0.000000959 0.000306008 11 1 0.000055212 0.000000262 0.000029233 12 6 0.000600139 0.000000989 0.000306063 13 1 0.000055224 -0.000000260 0.000029239 14 6 0.000483448 -0.000000446 0.000220794 15 1 0.000028906 0.000001093 0.000023552 16 6 0.000483609 0.000000462 0.000220901 17 1 0.000028943 -0.000001076 0.000023553 18 6 0.000603229 0.000000699 0.000310104 19 1 0.000054881 0.000000404 0.000028990 20 6 0.000603247 -0.000000661 0.000310110 21 1 0.000054879 -0.000000400 0.000028988 22 1 0.000039731 0.000000415 0.000006280 23 1 0.000039708 -0.000000427 0.000006248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824672 RMS 0.000293389 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 = 0.005605356 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 = 8.76674 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450189 -0.000164 0.356754 2 6 0 -1.054523 -0.672559 -1.328353 3 6 0 -1.054613 0.672838 -1.328186 4 1 0 -2.075900 -0.000268 1.389062 5 1 0 -0.576407 1.450239 -1.881228 6 1 0 -3.539511 -0.000220 0.227611 7 8 0 -1.907444 1.166904 -0.328691 8 8 0 -1.907288 -1.166988 -0.328981 9 1 0 -0.576214 -1.449760 -1.881588 10 6 0 1.462549 -1.421025 0.581852 11 1 0 1.460765 -2.509572 0.560716 12 6 0 1.462287 1.420990 0.582249 13 1 0 1.460287 2.509542 0.561405 14 6 0 2.280196 -0.771349 -0.494719 15 1 0 1.925893 -1.137632 -1.480384 16 6 0 2.280100 0.771765 -0.494468 17 1 0 1.925838 1.138323 -1.480045 18 6 0 0.782962 -0.731181 1.509887 19 1 0 0.202118 -1.226426 2.284841 20 6 0 0.782818 0.730762 1.510085 21 1 0 0.201860 1.225684 2.285160 22 1 0 3.326565 1.133909 -0.402585 23 1 0 3.326714 -1.133391 -0.403046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289014 0.000000 3 C 2.289014 1.345397 0.000000 4 H 1.098068 2.979854 2.979855 0.000000 5 H 3.259339 2.245114 1.067188 3.879078 0.000000 6 H 1.096950 3.008026 3.008027 1.868455 3.915484 7 O 1.458237 2.260624 1.403714 2.083589 2.064536 8 O 1.458237 1.403713 2.260624 2.083588 3.321233 9 H 3.259339 1.067188 2.245114 3.879077 2.899998 10 C 4.168817 3.247266 3.790595 3.897533 4.297472 11 H 4.651268 3.642784 4.474685 4.414835 5.078707 12 C 4.168692 3.790473 3.247196 3.897395 3.197788 13 H 4.651057 4.474508 3.642631 4.414610 3.352119 14 C 4.867882 3.438758 3.728444 4.808198 3.875312 15 H 4.880472 3.020313 3.490613 5.053877 3.622052 16 C 4.867863 3.728424 3.438776 4.808166 3.247008 17 H 4.880532 3.490682 3.020401 5.053916 2.553325 18 C 3.509611 3.381626 3.660958 2.953291 4.255131 19 H 3.500853 3.865370 4.270894 2.737745 5.012661 20 C 3.509524 3.660855 3.381610 2.953188 3.723727 21 H 3.500688 4.270749 3.865311 2.737542 4.244398 22 H 5.935790 4.828489 4.501560 5.803704 4.185647 23 H 5.935832 4.501533 4.828495 5.803779 4.908617 6 7 8 9 10 6 H 0.000000 7 O 2.082136 0.000000 8 O 2.082136 2.333892 0.000000 9 H 3.915483 3.321233 2.064535 0.000000 10 C 5.211983 4.345494 3.499993 3.197799 0.000000 11 H 5.604513 5.064815 3.733346 3.352214 1.088753 12 C 5.211870 3.499923 4.345343 4.297346 2.842015 13 H 5.604311 3.733170 5.064605 5.078545 3.930621 14 C 5.914844 4.617436 4.209397 3.246956 1.499878 15 H 5.837944 4.618631 4.002483 2.553219 2.132562 16 C 5.914831 4.209411 4.617398 3.875281 2.575885 17 H 5.838014 4.002559 4.618686 3.622109 3.319084 18 C 4.567528 3.771125 3.287676 3.723684 1.341257 19 H 4.442472 4.124176 3.359344 4.244386 2.127610 20 C 4.567450 3.287677 3.770979 4.255007 2.440049 21 H 4.442320 3.359291 4.123968 5.012503 3.390525 22 H 6.987588 5.234634 5.717758 4.908612 3.312304 23 H 6.987620 5.717805 5.234633 4.185573 2.127879 11 12 13 14 15 11 H 0.000000 12 C 3.930621 0.000000 13 H 5.019113 1.088753 0.000000 14 C 2.192448 2.575886 3.542865 0.000000 15 H 2.502929 3.319026 4.205659 1.109608 0.000000 16 C 3.542865 1.499878 2.192449 1.543114 2.177909 17 H 4.205726 2.132566 2.502898 2.177908 2.275955 18 C 2.126738 2.440048 3.443933 2.502353 3.226952 19 H 2.490635 3.390525 4.302404 3.500208 4.142005 20 C 3.443933 1.341258 2.126738 2.918513 3.706807 21 H 4.302404 2.127610 2.490634 4.004416 4.768319 22 H 4.205247 2.127874 2.510903 2.175634 2.878095 23 H 2.510871 3.312364 4.205315 1.111161 1.767194 16 17 18 19 20 16 C 0.000000 17 H 1.109607 0.000000 18 C 2.918512 3.706873 0.000000 19 H 4.004415 4.768398 1.087750 0.000000 20 C 2.502353 3.226992 1.461943 2.183585 0.000000 21 H 3.500208 4.142040 2.183586 2.452110 1.087750 22 H 1.111161 1.767194 3.688635 4.749274 3.208034 23 H 2.175632 2.878031 3.208077 4.122680 3.688704 21 22 23 21 H 0.000000 22 H 4.122641 0.000000 23 H 4.749357 2.267299 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663361 0.8439619 0.8111782 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7854202535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553163820998E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-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 -0.000274856 -0.000000017 -0.000048953 2 6 -0.000729320 -0.000000032 -0.000413533 3 6 -0.000729285 -0.000000001 -0.000413515 4 1 0.000005477 0.000000002 -0.000031058 5 1 -0.000072786 -0.000001136 -0.000042716 6 1 -0.000011764 -0.000000003 0.000031686 7 8 -0.000712039 -0.000007764 -0.000336287 8 8 -0.000712123 0.000007727 -0.000336321 9 1 -0.000072794 0.000001133 -0.000042719 10 6 0.000529782 -0.000000774 0.000268365 11 1 0.000048368 0.000000238 0.000025376 12 6 0.000529847 0.000000801 0.000268403 13 1 0.000048375 -0.000000235 0.000025379 14 6 0.000427472 -0.000000493 0.000193684 15 1 0.000026055 0.000000927 0.000020723 16 6 0.000427644 0.000000508 0.000193802 17 1 0.000026096 -0.000000908 0.000020722 18 6 0.000538803 0.000000565 0.000276923 19 1 0.000049116 0.000000345 0.000025892 20 6 0.000538802 -0.000000529 0.000276916 21 1 0.000049111 -0.000000341 0.000025888 22 1 0.000035022 0.000000301 0.000005690 23 1 0.000034996 -0.000000315 0.000005654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729320 RMS 0.000259250 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 = 0.005610603 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 = 9.02463 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455344 -0.000164 0.355797 2 6 0 -1.067746 -0.672562 -1.335924 3 6 0 -1.067835 0.672840 -1.335756 4 1 0 -2.073972 -0.000268 1.385565 5 1 0 -0.591799 1.450184 -1.890770 6 1 0 -3.545470 -0.000221 0.233943 7 8 0 -1.917126 1.166890 -0.333285 8 8 0 -1.916972 -1.166974 -0.333576 9 1 0 -0.591608 -1.449705 -1.891131 10 6 0 1.472171 -1.421021 0.586736 11 1 0 1.471209 -2.509586 0.566182 12 6 0 1.471911 1.420986 0.587134 13 1 0 1.470732 2.509557 0.566871 14 6 0 2.287982 -0.771344 -0.491187 15 1 0 1.931306 -1.137477 -1.476101 16 6 0 2.287890 0.771760 -0.490934 17 1 0 1.931262 1.138172 -1.475760 18 6 0 0.792823 -0.731175 1.514919 19 1 0 0.212833 -1.226346 2.290555 20 6 0 0.792679 0.730756 1.515116 21 1 0 0.212574 1.225604 2.290872 22 1 0 3.334472 1.134035 -0.401290 23 1 0 3.334616 -1.133521 -0.401760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288988 0.000000 3 C 2.288988 1.345403 0.000000 4 H 1.098120 2.978417 2.978418 0.000000 5 H 3.259351 2.245090 1.067199 3.877501 0.000000 6 H 1.096915 3.009259 3.009260 1.868566 3.916918 7 O 1.458261 2.260601 1.403684 2.083579 2.064584 8 O 1.458261 1.403684 2.260601 2.083578 3.321212 9 H 3.259351 1.067199 2.245091 3.877500 2.899889 10 C 4.183007 3.272306 3.812068 3.902793 4.317618 11 H 4.664684 3.665918 4.493545 4.419997 5.096312 12 C 4.182883 3.811948 3.272237 3.902657 3.224866 13 H 4.664475 4.493371 3.665766 4.419774 3.378803 14 C 4.879677 3.461827 3.749729 4.810759 3.897071 15 H 4.887947 3.038109 3.505965 5.052190 3.637857 16 C 4.879661 3.749715 3.461849 4.810729 3.272982 17 H 4.888018 3.506046 3.038209 5.052239 2.575931 18 C 3.525412 3.404769 3.682344 2.961330 4.274836 19 H 3.516529 3.885602 4.289190 2.748045 5.029386 20 C 3.525325 3.682242 3.404752 2.961227 3.746253 21 H 3.516363 4.289044 3.885540 2.747841 4.264221 22 H 5.948240 4.849418 4.523962 5.807819 4.211189 23 H 5.948280 4.523929 4.849419 5.807893 4.930459 6 7 8 9 10 6 H 0.000000 7 O 2.082162 0.000000 8 O 2.082162 2.333864 0.000000 9 H 3.916918 3.321212 2.064583 0.000000 10 C 5.226840 4.362460 3.521052 3.224877 0.000000 11 H 5.619107 5.079993 3.753923 3.378897 1.088760 12 C 5.226727 3.520981 4.362312 4.317496 2.842007 13 H 5.618906 3.753748 5.079786 5.096153 3.930628 14 C 5.928711 4.632993 4.226465 3.272928 1.499849 15 H 5.849160 4.628884 4.014408 2.575817 2.132252 16 C 5.928700 4.226481 4.632959 3.897046 2.575861 17 H 5.849240 4.014494 4.628951 3.637927 3.318753 18 C 4.582137 3.789767 3.309055 3.746213 1.341239 19 H 4.456217 4.141116 3.380186 4.264213 2.127634 20 C 4.582059 3.309055 3.789624 4.274714 2.440029 21 H 4.456062 3.380129 4.140908 5.029228 3.390470 22 H 7.001690 5.252142 5.733838 4.930461 3.312502 23 H 7.001719 5.733880 5.252137 4.211109 2.128023 11 12 13 14 15 11 H 0.000000 12 C 3.930628 0.000000 13 H 5.019143 1.088760 0.000000 14 C 2.192404 2.575861 3.542837 0.000000 15 H 2.503056 3.318691 4.205558 1.109651 0.000000 16 C 3.542837 1.499849 2.192405 1.543104 2.177818 17 H 4.205629 2.132257 2.503024 2.177816 2.275649 18 C 2.126747 2.440029 3.443937 2.502314 3.226053 19 H 2.490718 3.390470 4.302367 3.500195 4.141104 20 C 3.443937 1.341239 2.126748 2.918474 3.705960 21 H 4.302368 2.127634 2.490718 4.004370 4.767418 22 H 4.205203 2.128017 2.510563 2.175705 2.878170 23 H 2.510529 3.312565 4.205274 1.111131 1.767344 16 17 18 19 20 16 C 0.000000 17 H 1.109650 0.000000 18 C 2.918473 3.706030 0.000000 19 H 4.004369 4.767502 1.087747 0.000000 20 C 2.502314 3.226096 1.461932 2.183524 0.000000 21 H 3.500194 4.141141 2.183524 2.451950 1.087747 22 H 1.111132 1.767344 3.689288 4.749954 3.208732 23 H 2.175703 2.878102 3.208777 4.123434 3.689361 21 22 23 21 H 0.000000 22 H 4.123393 0.000000 23 H 4.750041 2.267556 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632495 0.8363488 0.8047899 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2654593993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554677069379E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 -0.000252128 -0.000000015 -0.000052719 2 6 -0.000642619 -0.000000085 -0.000361204 3 6 -0.000642581 0.000000052 -0.000361186 4 1 0.000001838 0.000000001 -0.000027682 5 1 -0.000064341 -0.000001116 -0.000037083 6 1 -0.000010787 -0.000000002 0.000025171 7 8 -0.000623616 -0.000006904 -0.000292082 8 8 -0.000623701 0.000006869 -0.000292118 9 1 -0.000064349 0.000001114 -0.000037086 10 6 0.000465974 -0.000000628 0.000234563 11 1 0.000042261 0.000000220 0.000021985 12 6 0.000466015 0.000000655 0.000234585 13 1 0.000042263 -0.000000218 0.000021985 14 6 0.000376560 -0.000000530 0.000169417 15 1 0.000023389 0.000000793 0.000018199 16 6 0.000376747 0.000000542 0.000169546 17 1 0.000023436 -0.000000771 0.000018196 18 6 0.000478434 0.000000439 0.000245701 19 1 0.000043678 0.000000289 0.000022956 20 6 0.000478412 -0.000000406 0.000245679 21 1 0.000043670 -0.000000286 0.000022950 22 1 0.000030737 0.000000206 0.000005135 23 1 0.000030708 -0.000000222 0.000005091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642619 RMS 0.000228146 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 = 0.005650075 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 = 9.28252 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460705 -0.000164 0.354661 2 6 0 -1.080975 -0.672566 -1.343448 3 6 0 -1.081063 0.672843 -1.343280 4 1 0 -2.072690 -0.000268 1.381994 5 1 0 -0.607209 1.450132 -1.900256 6 1 0 -3.551545 -0.000222 0.239667 7 8 0 -1.926767 1.166877 -0.337813 8 8 0 -1.926614 -1.166962 -0.338105 9 1 0 -0.607020 -1.449654 -1.900619 10 6 0 1.481786 -1.421016 0.591588 11 1 0 1.481579 -2.509598 0.571566 12 6 0 1.481526 1.420981 0.591985 13 1 0 1.481102 2.509569 0.572256 14 6 0 2.295779 -0.771339 -0.487674 15 1 0 1.936800 -1.137333 -1.471849 16 6 0 2.295691 0.771756 -0.487418 17 1 0 1.936769 1.138034 -1.471507 18 6 0 0.802761 -0.731169 1.519983 19 1 0 0.223641 -1.226267 2.296311 20 6 0 0.802616 0.730751 1.520180 21 1 0 0.223379 1.225526 2.296626 22 1 0 3.342387 1.134152 -0.399958 23 1 0 3.342525 -1.133643 -0.400440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288964 0.000000 3 C 2.288964 1.345409 0.000000 4 H 1.098167 2.977167 2.977167 0.000000 5 H 3.259365 2.245069 1.067211 3.876140 0.000000 6 H 1.096885 3.010319 3.010319 1.868670 3.918152 7 O 1.458285 2.260579 1.403656 2.083569 2.064630 8 O 1.458285 1.403655 2.260579 2.083568 3.321194 9 H 3.259364 1.067211 2.245070 3.876140 2.899787 10 C 4.197403 3.297315 3.833556 3.908653 4.337819 11 H 4.678238 3.688990 4.512394 4.425648 5.113943 12 C 4.197280 3.833439 3.297245 3.908518 3.251912 13 H 4.678029 4.512222 3.688839 4.425426 3.405402 14 C 4.891665 3.484907 3.771046 4.813910 3.918886 15 H 4.895645 3.056053 3.521471 5.051073 3.653832 16 C 4.891652 3.771038 3.484932 4.813883 3.298960 17 H 4.895729 3.521569 3.056166 5.051134 2.598664 18 C 3.541548 3.427993 3.703826 2.970097 4.294663 19 H 3.532570 3.905951 4.307609 2.759019 5.046247 20 C 3.541460 3.703725 3.427974 2.969994 3.768886 21 H 3.532400 4.307462 3.905886 2.758813 4.284174 22 H 5.960872 4.870373 4.546380 5.812514 4.236750 23 H 5.960909 4.546340 4.870366 5.812587 4.952347 6 7 8 9 10 6 H 0.000000 7 O 2.082188 0.000000 8 O 2.082188 2.333839 0.000000 9 H 3.918151 3.321194 2.064629 0.000000 10 C 5.241844 4.379407 3.542042 3.251926 0.000000 11 H 5.633779 5.095122 3.774381 3.405499 1.088767 12 C 5.241732 3.541970 4.379262 4.337701 2.841997 13 H 5.633578 3.774204 5.094916 5.113787 3.930633 14 C 5.942630 4.648552 4.243523 3.298904 1.499824 15 H 5.860396 4.639242 4.026439 2.598539 2.131967 16 C 5.942624 4.243543 4.648524 3.918869 2.575838 17 H 5.860489 4.026537 4.639324 3.653919 3.318449 18 C 4.597117 3.808453 3.330450 3.768849 1.341224 19 H 4.470459 4.158125 3.401067 4.284171 2.127660 20 C 4.597038 3.330447 3.808311 4.294543 2.440011 21 H 4.470301 3.401005 4.157917 5.046089 3.390417 22 H 7.015855 5.269622 5.749897 4.952358 3.312685 23 H 7.015881 5.749935 5.269613 4.236662 2.128157 11 12 13 14 15 11 H 0.000000 12 C 3.930633 0.000000 13 H 5.019168 1.088767 0.000000 14 C 2.192364 2.575838 3.542811 0.000000 15 H 2.503175 3.318382 4.205463 1.109692 0.000000 16 C 3.542811 1.499823 2.192364 1.543095 2.177734 17 H 4.205540 2.131972 2.503139 2.177733 2.275367 18 C 2.126757 2.440011 3.443940 2.502280 3.225224 19 H 2.490801 3.390417 4.302331 3.500185 4.140272 20 C 3.443940 1.341224 2.126757 2.918439 3.705178 21 H 4.302331 2.127660 2.490801 4.004328 4.766583 22 H 4.205161 2.128151 2.510250 2.175771 2.878241 23 H 2.510213 3.312753 4.205238 1.111103 1.767482 16 17 18 19 20 16 C 0.000000 17 H 1.109692 0.000000 18 C 2.918438 3.705254 0.000000 19 H 4.004327 4.766674 1.087744 0.000000 20 C 2.502279 3.225270 1.461921 2.183464 0.000000 21 H 3.500184 4.140312 2.183464 2.451793 1.087744 22 H 1.111104 1.767483 3.689891 4.750581 3.209376 23 H 2.175769 2.878168 3.209425 4.124134 3.689970 21 22 23 21 H 0.000000 22 H 4.124091 0.000000 23 H 4.750675 2.267795 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602414 0.8288073 0.7984273 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7481418057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556006227159E-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 -0.000228673 -0.000000013 -0.000053599 2 6 -0.000563893 -0.000000108 -0.000314275 3 6 -0.000563854 0.000000075 -0.000314255 4 1 -0.000000775 0.000000000 -0.000024597 5 1 -0.000056684 -0.000001103 -0.000032028 6 1 -0.000009676 -0.000000001 0.000019946 7 8 -0.000543673 -0.000006175 -0.000252774 8 8 -0.000543763 0.000006142 -0.000252814 9 1 -0.000056692 0.000001101 -0.000032030 10 6 0.000407974 -0.000000513 0.000204124 11 1 0.000036765 0.000000203 0.000018970 12 6 0.000407986 0.000000537 0.000204129 13 1 0.000036762 -0.000000200 0.000018967 14 6 0.000330413 -0.000000550 0.000147771 15 1 0.000020933 0.000000678 0.000015936 16 6 0.000330621 0.000000562 0.000147918 17 1 0.000020988 -0.000000652 0.000015932 18 6 0.000422220 0.000000329 0.000216555 19 1 0.000038579 0.000000241 0.000020190 20 6 0.000422181 -0.000000297 0.000216521 21 1 0.000038566 -0.000000237 0.000020181 22 1 0.000026865 0.000000124 0.000004642 23 1 0.000026831 -0.000000142 0.000004590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563893 RMS 0.000199859 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 = 0.005747910 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 = 9.54041 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.466244 -0.000165 0.353372 2 6 0 -1.094216 -0.672570 -1.350934 3 6 0 -1.094303 0.672846 -1.350765 4 1 0 -2.071976 -0.000268 1.378368 5 1 0 -0.622645 1.450084 -1.909697 6 1 0 -3.557722 -0.000222 0.244857 7 8 0 -1.936366 1.166866 -0.342279 8 8 0 -1.936215 -1.166952 -0.342572 9 1 0 -0.622458 -1.449607 -1.910061 10 6 0 1.491390 -1.421010 0.596407 11 1 0 1.491877 -2.509608 0.576874 12 6 0 1.491130 1.420977 0.596804 13 1 0 1.491399 2.509580 0.577561 14 6 0 2.303592 -0.771335 -0.484173 15 1 0 1.942384 -1.137199 -1.467624 16 6 0 2.303510 0.771752 -0.483912 17 1 0 1.942371 1.137907 -1.467280 18 6 0 0.812760 -0.731164 1.525071 19 1 0 0.234519 -1.226189 2.302095 20 6 0 0.812614 0.730746 1.525266 21 1 0 0.234252 1.225449 2.302406 22 1 0 3.350315 1.134259 -0.398575 23 1 0 3.350445 -1.133757 -0.399074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288940 0.000000 3 C 2.288941 1.345415 0.000000 4 H 1.098209 2.976086 2.976087 0.000000 5 H 3.259381 2.245051 1.067224 3.874977 0.000000 6 H 1.096859 3.011223 3.011223 1.868766 3.919205 7 O 1.458308 2.260558 1.403627 2.083559 2.064673 8 O 1.458308 1.403627 2.260558 2.083558 3.321178 9 H 3.259380 1.067224 2.245052 3.874977 2.899692 10 C 4.211976 3.322297 3.855064 3.915042 4.358083 11 H 4.691906 3.712012 4.531240 4.431730 5.131608 12 C 4.211854 3.854949 3.322227 3.914908 3.278939 13 H 4.691696 4.531067 3.711858 4.431508 3.431933 14 C 4.903827 3.508010 3.792405 4.817593 3.940772 15 H 4.903557 3.074156 3.537144 5.050481 3.669991 16 C 4.903820 3.792405 3.508041 4.817570 3.324963 17 H 4.903659 3.537263 3.074289 5.050558 2.621544 18 C 3.557964 3.451289 3.725395 2.979502 4.314610 19 H 3.548912 3.926404 4.326140 2.770573 5.063236 20 C 3.557875 3.725295 3.451266 2.979399 3.791620 21 H 3.548738 4.325991 3.926333 2.770364 4.304247 22 H 5.973667 4.891367 4.568829 5.817724 4.262352 23 H 5.973699 4.568779 4.891351 5.817796 4.974300 6 7 8 9 10 6 H 0.000000 7 O 2.082215 0.000000 8 O 2.082215 2.333817 0.000000 9 H 3.919205 3.321178 2.064672 0.000000 10 C 5.256973 4.396334 3.562962 3.278956 0.000000 11 H 5.648514 5.110201 3.794723 3.432034 1.088773 12 C 5.256861 3.562890 4.396191 4.357967 2.841987 13 H 5.648311 3.794543 5.109996 5.131453 3.930635 14 C 5.956602 4.664119 4.260578 3.324903 1.499801 15 H 5.871667 4.649711 4.038583 2.621404 2.131705 16 C 5.956601 4.260601 4.664098 3.940764 2.575817 17 H 5.871778 4.038697 4.649814 3.670100 3.318169 18 C 4.612412 3.827167 3.351845 3.791588 1.341210 19 H 4.485121 4.175185 3.421966 4.304251 2.127687 20 C 4.612331 3.351838 3.827027 4.314492 2.439995 21 H 4.484958 3.421897 4.174975 5.063078 3.390366 22 H 7.030080 5.287081 5.765943 4.974322 3.312852 23 H 7.030101 5.765975 5.287066 4.262253 2.128281 11 12 13 14 15 11 H 0.000000 12 C 3.930635 0.000000 13 H 5.019187 1.088773 0.000000 14 C 2.192326 2.575817 3.542786 0.000000 15 H 2.503284 3.318095 4.205373 1.109732 0.000000 16 C 3.542787 1.499800 2.192326 1.543087 2.177658 17 H 4.205458 2.131711 2.503245 2.177656 2.275107 18 C 2.126768 2.439995 3.443943 2.502249 3.224459 19 H 2.490884 3.390365 4.302294 3.500178 4.139505 20 C 3.443943 1.341210 2.126768 2.918409 3.704455 21 H 4.302294 2.127687 2.490883 4.004290 4.765810 22 H 4.205123 2.128275 2.509963 2.175832 2.878308 23 H 2.509923 3.312928 4.205208 1.111077 1.767611 16 17 18 19 20 16 C 0.000000 17 H 1.109731 0.000000 18 C 2.918408 3.704539 0.000000 19 H 4.004289 4.765910 1.087741 0.000000 20 C 2.502249 3.224510 1.461910 2.183405 0.000000 21 H 3.500177 4.139549 2.183405 2.451639 1.087741 22 H 1.111078 1.767611 3.690447 4.751160 3.209971 23 H 2.175830 2.878228 3.210025 4.124786 3.690535 21 22 23 21 H 0.000000 22 H 4.124738 0.000000 23 H 4.751264 2.268016 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573103 0.8213396 0.7920938 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2336669885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557168125126E-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=3.95D-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 -0.000204989 -0.000000012 -0.000052258 2 6 -0.000492610 -0.000000139 -0.000272196 3 6 -0.000492573 0.000000104 -0.000272177 4 1 -0.000002553 0.000000000 -0.000021829 5 1 -0.000049755 -0.000001096 -0.000027502 6 1 -0.000008435 -0.000000001 0.000015802 7 8 -0.000471527 -0.000005586 -0.000217880 8 8 -0.000471621 0.000005555 -0.000217921 9 1 -0.000049765 0.000001094 -0.000027505 10 6 0.000355282 -0.000000418 0.000176714 11 1 0.000031835 0.000000187 0.000016298 12 6 0.000355267 0.000000443 0.000176702 13 1 0.000031827 -0.000000183 0.000016290 14 6 0.000288708 -0.000000557 0.000128494 15 1 0.000018689 0.000000584 0.000013901 16 6 0.000288945 0.000000565 0.000128665 17 1 0.000018753 -0.000000553 0.000013894 18 6 0.000370112 0.000000231 0.000189474 19 1 0.000033837 0.000000193 0.000017620 20 6 0.000370047 -0.000000201 0.000189422 21 1 0.000033817 -0.000000189 0.000017607 22 1 0.000023375 0.000000061 0.000004223 23 1 0.000023335 -0.000000081 0.000004162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492610 RMS 0.000174184 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 = 0.005931107 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 = 9.79830 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.471931 -0.000165 0.351958 2 6 0 -1.107476 -0.672573 -1.358388 3 6 0 -1.107562 0.672849 -1.358219 4 1 0 -2.071748 -0.000268 1.374699 5 1 0 -0.638118 1.450040 -1.919103 6 1 0 -3.563981 -0.000222 0.249595 7 8 0 -1.945925 1.166856 -0.346687 8 8 0 -1.945775 -1.166942 -0.346981 9 1 0 -0.637935 -1.449564 -1.919468 10 6 0 1.500982 -1.421005 0.601192 11 1 0 1.502107 -2.509615 0.582105 12 6 0 1.500721 1.420972 0.601589 13 1 0 1.501624 2.509588 0.582789 14 6 0 2.311430 -0.771331 -0.480676 15 1 0 1.948073 -1.137074 -1.463423 16 6 0 2.311355 0.771749 -0.480410 17 1 0 1.948087 1.137793 -1.463077 18 6 0 0.822804 -0.731159 1.530169 19 1 0 0.245442 -1.226114 2.307887 20 6 0 0.822655 0.730742 1.530363 21 1 0 0.245168 1.225375 2.308193 22 1 0 3.358264 1.134357 -0.397124 23 1 0 3.358384 -1.133864 -0.397647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288919 0.000000 3 C 2.288920 1.345422 0.000000 4 H 1.098247 2.975161 2.975161 0.000000 5 H 3.259399 2.245036 1.067237 3.873993 0.000000 6 H 1.096838 3.011990 3.011991 1.868855 3.920100 7 O 1.458329 2.260539 1.403600 2.083550 2.064714 8 O 1.458329 1.403599 2.260539 2.083550 3.321164 9 H 3.259398 1.067237 2.245036 3.873993 2.899605 10 C 4.226694 3.347262 3.876599 3.921888 4.378418 11 H 4.705665 3.734991 4.550089 4.438183 5.149318 12 C 4.226572 3.876485 3.347190 3.921754 3.305960 13 H 4.705452 4.549915 3.734833 4.437960 3.458411 14 C 4.916148 3.531154 3.813822 4.821742 3.962751 15 H 4.911680 3.092439 3.552998 5.050369 3.686352 16 C 4.916147 3.813832 3.531193 4.821725 3.351016 17 H 4.911807 3.553147 3.092597 5.050468 2.644601 18 C 3.574606 3.474648 3.747043 2.989448 4.334674 19 H 3.565491 3.946945 4.344769 2.782608 5.080347 20 C 3.574515 3.746943 3.474621 2.989343 3.814454 21 H 3.565309 4.344614 3.946865 2.782393 4.324431 22 H 5.986604 4.912419 4.591328 5.823381 4.288024 23 H 5.986631 4.591266 4.912391 5.823451 4.996341 6 7 8 9 10 6 H 0.000000 7 O 2.082242 0.000000 8 O 2.082242 2.333798 0.000000 9 H 3.920100 3.321165 2.064713 0.000000 10 C 5.272201 4.413237 3.583813 3.305981 0.000000 11 H 5.663291 5.125233 3.814952 3.458519 1.088778 12 C 5.272087 3.583737 4.413096 4.378305 2.841977 13 H 5.663084 3.814767 5.125027 5.149164 3.930636 14 C 5.970625 4.679700 4.277636 3.350951 1.499780 15 H 5.882993 4.660302 4.050850 2.644440 2.131465 16 C 5.970630 4.277665 4.679688 3.962755 2.575798 17 H 5.883130 4.050987 4.660433 3.686491 3.317914 18 C 4.627961 3.845895 3.373222 3.814428 1.341198 19 H 4.500120 4.192274 3.442856 4.324445 2.127715 20 C 4.627877 3.373210 3.845754 4.334558 2.439979 21 H 4.499948 3.442775 4.192059 5.080186 3.390316 22 H 7.044359 5.304528 5.781983 4.996377 3.313006 23 H 7.044375 5.782007 5.304504 4.287910 2.128397 11 12 13 14 15 11 H 0.000000 12 C 3.930636 0.000000 13 H 5.019203 1.088778 0.000000 14 C 2.192291 2.575799 3.542763 0.000000 15 H 2.503386 3.317830 4.205288 1.109769 0.000000 16 C 3.542763 1.499780 2.192291 1.543080 2.177589 17 H 4.205384 2.131472 2.503341 2.177587 2.274867 18 C 2.126778 2.439979 3.443946 2.502223 3.223754 19 H 2.490965 3.390316 4.302258 3.500174 4.138799 20 C 3.443946 1.341198 2.126778 2.918381 3.703789 21 H 4.302258 2.127715 2.490964 4.004255 4.765096 22 H 4.205086 2.128389 2.509701 2.175889 2.878373 23 H 2.509655 3.313091 4.205182 1.111053 1.767729 16 17 18 19 20 16 C 0.000000 17 H 1.109768 0.000000 18 C 2.918380 3.703885 0.000000 19 H 4.004255 4.765210 1.087738 0.000000 20 C 2.502222 3.223812 1.461901 2.183347 0.000000 21 H 3.500173 4.138850 2.183348 2.451489 1.087737 22 H 1.111054 1.767729 3.690958 4.751691 3.210518 23 H 2.175887 2.878282 3.210579 4.125389 3.691057 21 22 23 21 H 0.000000 22 H 4.125335 0.000000 23 H 4.751809 2.268222 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544547 0.8139479 0.7857930 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7222189077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558178356032E-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=1.04D-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 -0.000181513 -0.000000011 -0.000049295 2 6 -0.000428240 -0.000000162 -0.000234563 3 6 -0.000428191 0.000000127 -0.000234535 4 1 -0.000003673 -0.000000001 -0.000019370 5 1 -0.000043511 -0.000001097 -0.000023456 6 1 -0.000007095 0.000000000 0.000012540 7 8 -0.000406542 -0.000005124 -0.000186880 8 8 -0.000406640 0.000005094 -0.000186924 9 1 -0.000043520 0.000001096 -0.000023459 10 6 0.000307527 -0.000000343 0.000152074 11 1 0.000027407 0.000000171 0.000013922 12 6 0.000307474 0.000000367 0.000152038 13 1 0.000027392 -0.000000167 0.000013911 14 6 0.000251111 -0.000000547 0.000111355 15 1 0.000016641 0.000000503 0.000012070 16 6 0.000251391 0.000000551 0.000111558 17 1 0.000016718 -0.000000465 0.000012058 18 6 0.000322029 0.000000143 0.000164450 19 1 0.000029440 0.000000150 0.000015236 20 6 0.000321937 -0.000000115 0.000164380 21 1 0.000029414 -0.000000146 0.000015220 22 1 0.000020246 0.000000011 0.000003871 23 1 0.000020197 -0.000000035 0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428240 RMS 0.000150931 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 = 0.006223911 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 = 10.05619 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477732 -0.000165 0.350445 2 6 0 -1.120765 -0.672577 -1.365821 3 6 0 -1.120849 0.672852 -1.365651 4 1 0 -2.071921 -0.000269 1.371003 5 1 0 -0.653647 1.450000 -1.928490 6 1 0 -3.570300 -0.000222 0.253962 7 8 0 -1.955441 1.166847 -0.351038 8 8 0 -1.955294 -1.166935 -0.351333 9 1 0 -0.653467 -1.449525 -1.928858 10 6 0 1.510559 -1.420999 0.605944 11 1 0 1.512267 -2.509621 0.587263 12 6 0 1.510296 1.420967 0.606339 13 1 0 1.511777 2.509594 0.587941 14 6 0 2.319302 -0.771328 -0.477174 15 1 0 1.953889 -1.136957 -1.459240 16 6 0 2.319237 0.771746 -0.476901 17 1 0 1.953939 1.137690 -1.458891 18 6 0 0.832873 -0.731154 1.535266 19 1 0 0.256384 -1.226041 2.313670 20 6 0 0.832720 0.730738 1.535457 21 1 0 0.256099 1.225303 2.313967 22 1 0 3.366245 1.134446 -0.395581 23 1 0 3.366352 -1.133966 -0.396137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288901 0.000000 3 C 2.288901 1.345429 0.000000 4 H 1.098281 2.974374 2.974375 0.000000 5 H 3.259419 2.245023 1.067251 3.873169 0.000000 6 H 1.096820 3.012637 3.012637 1.868936 3.920855 7 O 1.458350 2.260521 1.403572 2.083544 2.064751 8 O 1.458350 1.403572 2.260521 2.083543 3.321153 9 H 3.259418 1.067251 2.245023 3.873169 2.899525 10 C 4.241522 3.372218 3.898167 3.929115 4.398838 11 H 4.719486 3.757942 4.568951 4.444941 5.167088 12 C 4.241398 3.898054 3.372142 3.928982 3.332994 13 H 4.719267 4.568773 3.757775 4.444715 3.484857 14 C 4.928608 3.554364 3.835321 4.826295 3.984851 15 H 4.920012 3.110927 3.569059 5.050691 3.702942 16 C 4.928617 3.835344 3.554413 4.826285 3.377156 17 H 4.920175 3.569248 3.111124 5.050822 2.667876 18 C 3.591413 3.498062 3.768764 2.999834 4.354857 19 H 3.582235 3.967558 4.363481 2.795020 5.097575 20 C 3.591318 3.768662 3.498030 2.999726 3.837389 21 H 3.582041 4.363318 3.967465 2.794796 4.344718 22 H 5.999664 4.933555 4.613905 5.829412 4.313806 23 H 5.999684 4.613825 4.933510 5.829482 5.018503 6 7 8 9 10 6 H 0.000000 7 O 2.082269 0.000000 8 O 2.082269 2.333782 0.000000 9 H 3.920854 3.321153 2.064751 0.000000 10 C 5.287497 4.430115 3.604589 3.333023 0.000000 11 H 5.678086 5.140217 3.835068 3.484978 1.088783 12 C 5.287381 3.604508 4.429975 4.398729 2.841966 13 H 5.677872 3.834873 5.140008 5.166932 3.930635 14 C 5.984695 4.695302 4.294707 3.377083 1.499761 15 H 5.894395 4.671026 4.063258 2.667685 2.131246 16 C 5.984709 4.294744 4.695303 3.984871 2.575781 17 H 5.894567 4.063427 4.671197 3.703122 3.317683 18 C 4.643699 3.864615 3.394560 3.837371 1.341187 19 H 4.515367 4.209365 3.463705 4.344745 2.127743 20 C 4.643611 3.394539 3.864474 4.354741 2.439965 21 H 4.515181 3.463608 4.209143 5.097409 3.390269 22 H 7.058685 5.321971 5.798024 5.018558 3.313144 23 H 7.058693 5.798039 5.321936 4.313670 2.128503 11 12 13 14 15 11 H 0.000000 12 C 3.930635 0.000000 13 H 5.019215 1.088783 0.000000 14 C 2.192258 2.575781 3.542741 0.000000 15 H 2.503480 3.317585 4.205205 1.109804 0.000000 16 C 3.542741 1.499761 2.192258 1.543074 2.177526 17 H 4.205318 2.131253 2.503428 2.177523 2.274647 18 C 2.126789 2.439965 3.443949 2.502199 3.223107 19 H 2.491044 3.390269 4.302223 3.500172 4.138153 20 C 3.443949 1.341187 2.126789 2.918357 3.703176 21 H 4.302223 2.127743 2.491044 4.004224 4.764436 22 H 4.205049 2.128494 2.509462 2.175941 2.878436 23 H 2.509409 3.313244 4.205162 1.111030 1.767837 16 17 18 19 20 16 C 0.000000 17 H 1.109803 0.000000 18 C 2.918356 3.703288 0.000000 19 H 4.004223 4.764571 1.087734 0.000000 20 C 2.502198 3.223175 1.461892 2.183292 0.000000 21 H 3.500171 4.138212 2.183292 2.451343 1.087734 22 H 1.111031 1.767838 3.691423 4.752176 3.211017 23 H 2.175939 2.878329 3.211089 4.125946 3.691539 21 22 23 21 H 0.000000 22 H 4.125884 0.000000 23 H 4.752314 2.268411 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516737 0.8066339 0.7795277 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2139697382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559051379971E-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=1.05D-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 -0.000158622 -0.000000011 -0.000045214 2 6 -0.000370288 -0.000000180 -0.000200966 3 6 -0.000370246 0.000000143 -0.000200944 4 1 -0.000004286 -0.000000001 -0.000017209 5 1 -0.000037905 -0.000001110 -0.000019844 6 1 -0.000005684 0.000000000 0.000009994 7 8 -0.000348084 -0.000004777 -0.000159342 8 8 -0.000348192 0.000004748 -0.000159392 9 1 -0.000037916 0.000001109 -0.000019848 10 6 0.000264368 -0.000000285 0.000129980 11 1 0.000023439 0.000000154 0.000011816 12 6 0.000264279 0.000000310 0.000129924 13 1 0.000023415 -0.000000149 0.000011799 14 6 0.000217294 -0.000000525 0.000096136 15 1 0.000014775 0.000000433 0.000010420 16 6 0.000217634 0.000000524 0.000096385 17 1 0.000014870 -0.000000387 0.000010402 18 6 0.000277856 0.000000078 0.000141447 19 1 0.000025382 0.000000111 0.000013040 20 6 0.000277719 -0.000000050 0.000141342 21 1 0.000025348 -0.000000106 0.000013020 22 1 0.000017454 -0.000000028 0.000003574 23 1 0.000017391 -0.000000001 0.000003480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370288 RMS 0.000129925 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 = 0.006660059 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 = 10.31408 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483612 -0.000166 0.348863 2 6 0 -1.134096 -0.672582 -1.373245 3 6 0 -1.134178 0.672854 -1.373074 4 1 0 -2.072407 -0.000270 1.367292 5 1 0 -0.669254 1.449962 -1.937879 6 1 0 -3.576651 -0.000221 0.258040 7 8 0 -1.964913 1.166840 -0.355332 8 8 0 -1.964769 -1.166928 -0.355629 9 1 0 -0.669079 -1.449490 -1.938249 10 6 0 1.520117 -1.420994 0.610661 11 1 0 1.522359 -2.509625 0.592349 12 6 0 1.519849 1.420963 0.611052 13 1 0 1.521856 2.509600 0.593016 14 6 0 2.327221 -0.771325 -0.473657 15 1 0 1.959852 -1.136846 -1.455071 16 6 0 2.327172 0.771744 -0.473373 17 1 0 1.959957 1.137599 -1.454719 18 6 0 0.842949 -0.731149 1.540347 19 1 0 0.267313 -1.225970 2.319419 20 6 0 0.842790 0.730735 1.540533 21 1 0 0.267010 1.225233 2.319704 22 1 0 3.374273 1.134523 -0.393917 23 1 0 3.374359 -1.134063 -0.394524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288885 0.000000 3 C 2.288885 1.345436 0.000000 4 H 1.098311 2.973714 2.973714 0.000000 5 H 3.259441 2.245013 1.067265 3.872488 0.000000 6 H 1.096806 3.013177 3.013177 1.869008 3.921485 7 O 1.458370 2.260503 1.403545 2.083539 2.064786 8 O 1.458370 1.403545 2.260503 2.083539 3.321143 9 H 3.259441 1.067266 2.245013 3.872488 2.899452 10 C 4.256423 3.397182 3.919781 3.936645 4.419365 11 H 4.733337 3.780879 4.587838 4.451937 5.184936 12 C 4.256296 3.919667 3.397099 3.936509 3.360069 13 H 4.733108 4.587651 3.780696 4.451705 3.511300 14 C 4.941189 3.577670 3.856928 4.831185 4.007110 15 H 4.928549 3.129656 3.585354 5.051401 3.719796 16 C 4.941211 3.856970 3.577735 4.831185 3.403429 17 H 4.928765 3.585604 3.129908 5.051578 2.691424 18 C 3.608321 3.521527 3.790551 3.010553 4.375164 19 H 3.599066 3.988227 4.382262 2.807699 5.114915 20 C 3.608219 3.790445 3.521485 3.010440 3.860429 21 H 3.598852 4.382085 3.988115 2.807458 4.365100 22 H 6.012825 4.954806 4.636595 5.835746 4.339750 23 H 6.012834 4.636489 4.954737 5.835815 5.040828 6 7 8 9 10 6 H 0.000000 7 O 2.082297 0.000000 8 O 2.082297 2.333768 0.000000 9 H 3.921484 3.321143 2.064785 0.000000 10 C 5.302827 4.446960 3.625285 3.360109 0.000000 11 H 5.692871 5.155149 3.855069 3.511441 1.088788 12 C 5.302707 3.625196 4.446820 4.419258 2.841956 13 H 5.692643 3.854857 5.154933 5.184775 3.930633 14 C 5.998807 4.710934 4.311799 3.403344 1.499744 15 H 5.905889 4.681898 4.075822 2.691187 2.131046 16 C 5.998835 4.311847 4.710952 4.007151 2.575765 17 H 5.906116 4.076040 4.682127 3.720035 3.317476 18 C 4.659552 3.883304 3.415831 3.860424 1.341178 19 H 4.530762 4.226425 3.484473 4.365149 2.127771 20 C 4.659457 3.415799 3.883160 4.375048 2.439953 21 H 4.530555 3.484352 4.226189 5.114740 3.390224 22 H 7.073050 5.339423 5.814078 5.040911 3.313267 23 H 7.073046 5.814079 5.339370 4.339583 2.128600 11 12 13 14 15 11 H 0.000000 12 C 3.930633 0.000000 13 H 5.019225 1.088788 0.000000 14 C 2.192227 2.575765 3.542721 0.000000 15 H 2.503568 3.317356 4.205124 1.109838 0.000000 16 C 3.542721 1.499744 2.192228 1.543069 2.177469 17 H 4.205262 2.131055 2.503505 2.177466 2.274445 18 C 2.126800 2.439953 3.443951 2.502178 3.222514 19 H 2.491121 3.390224 4.302188 3.500172 4.137561 20 C 3.443951 1.341179 2.126800 2.918335 3.702611 21 H 4.302188 2.127770 2.491121 4.004195 4.763828 22 H 4.205012 2.128590 2.509247 2.175990 2.878498 23 H 2.509182 3.313389 4.205149 1.111008 1.767937 16 17 18 19 20 16 C 0.000000 17 H 1.109836 0.000000 18 C 2.918334 3.702749 0.000000 19 H 4.004194 4.763992 1.087731 0.000000 20 C 2.502177 3.222597 1.461884 2.183239 0.000000 21 H 3.500171 4.137633 2.183239 2.451203 1.087731 22 H 1.111010 1.767937 3.691844 4.752612 3.211471 23 H 2.175987 2.878367 3.211558 4.126460 3.691986 21 22 23 21 H 0.000000 22 H 4.126384 0.000000 23 H 4.752781 2.268586 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489663 0.7993994 0.7733010 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7090905809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559800617296E-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=1.06D-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 -0.000136592 -0.000000011 -0.000040415 2 6 -0.000318322 -0.000000196 -0.000171060 3 6 -0.000318264 0.000000157 -0.000171025 4 1 -0.000004519 -0.000000003 -0.000015334 5 1 -0.000032899 -0.000001135 -0.000016622 6 1 -0.000004227 0.000000001 0.000008020 7 8 -0.000295590 -0.000004538 -0.000134906 8 8 -0.000295706 0.000004507 -0.000134960 9 1 -0.000032911 0.000001135 -0.000016625 10 6 0.000225503 -0.000000245 0.000110240 11 1 0.000019895 0.000000137 0.000009956 12 6 0.000225353 0.000000271 0.000110151 13 1 0.000019859 -0.000000130 0.000009931 14 6 0.000186947 -0.000000489 0.000082634 15 1 0.000013071 0.000000374 0.000008935 16 6 0.000187380 0.000000480 0.000082951 17 1 0.000013193 -0.000000314 0.000008907 18 6 0.000237447 0.000000028 0.000120404 19 1 0.000021653 0.000000077 0.000011029 20 6 0.000237260 0.000000002 0.000120263 21 1 0.000021605 -0.000000071 0.000011002 22 1 0.000014974 -0.000000057 0.000003325 23 1 0.000014890 0.000000019 0.000003202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318322 RMS 0.000111004 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 = 0.007286972 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 = 10.57198 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489532 -0.000166 0.347244 2 6 0 -1.147488 -0.672586 -1.380675 3 6 0 -1.147567 0.672857 -1.380503 4 1 0 -2.073110 -0.000272 1.363580 5 1 0 -0.684973 1.449929 -1.947295 6 1 0 -3.583002 -0.000221 0.261918 7 8 0 -1.974334 1.166834 -0.359567 8 8 0 -1.974194 -1.166923 -0.359866 9 1 0 -0.684805 -1.449458 -1.947669 10 6 0 1.529653 -1.420988 0.615340 11 1 0 1.532384 -2.509629 0.597363 12 6 0 1.529378 1.420958 0.615725 13 1 0 1.531858 2.509604 0.598013 14 6 0 2.335202 -0.771322 -0.470114 15 1 0 1.965989 -1.136737 -1.450910 16 6 0 2.335176 0.771742 -0.469813 17 1 0 1.966178 1.137523 -1.450552 18 6 0 0.853005 -0.731144 1.545395 19 1 0 0.278191 -1.225902 2.325109 20 6 0 0.852836 0.730732 1.545573 21 1 0 0.277860 1.225167 2.325372 22 1 0 3.382363 1.134588 -0.392096 23 1 0 3.382419 -1.134159 -0.392781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288872 0.000000 3 C 2.288873 1.345443 0.000000 4 H 1.098337 2.973166 2.973166 0.000000 5 H 3.259466 2.245005 1.067280 3.871937 0.000000 6 H 1.096794 3.013622 3.013622 1.869073 3.922005 7 O 1.458389 2.260487 1.403519 2.083537 2.064818 8 O 1.458389 1.403519 2.260487 2.083536 3.321134 9 H 3.259465 1.067280 2.245005 3.871937 2.899387 10 C 4.271353 3.422173 3.941457 3.944388 4.440026 11 H 4.747185 3.803824 4.606768 4.459097 5.202889 12 C 4.271219 3.941339 3.422078 3.944249 3.387221 13 H 4.746936 4.606564 3.803615 4.458852 3.537774 14 C 4.953868 3.601111 3.878678 4.836338 4.029576 15 H 4.937288 3.148667 3.601919 5.052447 3.736955 16 C 4.953910 3.878750 3.601199 4.836353 3.429897 17 H 4.937586 3.602262 3.149005 5.052698 2.715319 18 C 3.625252 3.545038 3.812400 3.021487 4.395605 19 H 3.615891 4.008935 4.401094 2.820518 5.132367 20 C 3.625138 3.812286 3.544980 3.021365 3.883585 21 H 3.615645 4.400895 4.008790 2.820249 4.385573 22 H 6.026063 4.976215 4.659444 5.842302 4.365926 23 H 6.026059 4.659296 4.976111 5.842371 5.063369 6 7 8 9 10 6 H 0.000000 7 O 2.082324 0.000000 8 O 2.082324 2.333757 0.000000 9 H 3.922003 3.321135 2.064817 0.000000 10 C 5.318151 4.463764 3.645891 3.387278 0.000000 11 H 5.707611 5.170025 3.874950 3.537949 1.088792 12 C 5.318022 3.645788 4.463622 4.439920 2.841947 13 H 5.707361 3.874710 5.169795 5.202717 3.930631 14 C 6.012953 4.726602 4.328920 3.429793 1.499728 15 H 5.917495 4.692932 4.088561 2.715009 2.130863 16 C 6.013001 4.328987 4.726646 4.029650 2.575750 17 H 5.917805 4.088856 4.693251 3.737286 3.317295 18 C 4.675438 3.901929 3.437002 3.883599 1.341171 19 H 4.546192 4.243411 3.505112 4.385656 2.127798 20 C 4.675331 3.436951 3.901780 4.395488 2.439941 21 H 4.545952 3.504951 4.243153 5.132176 3.390182 22 H 7.087442 5.356893 5.830154 5.063493 3.313372 23 H 7.087421 5.830135 5.356814 4.365708 2.128690 11 12 13 14 15 11 H 0.000000 12 C 3.930631 0.000000 13 H 5.019233 1.088792 0.000000 14 C 2.192198 2.575751 3.542701 0.000000 15 H 2.503651 3.317140 4.205040 1.109869 0.000000 16 C 3.542702 1.499728 2.192199 1.543064 2.177417 17 H 4.205217 2.130876 2.503570 2.177413 2.274260 18 C 2.126811 2.439941 3.443955 2.502159 3.221969 19 H 2.491196 3.390182 4.302156 3.500172 4.137020 20 C 3.443955 1.341171 2.126811 2.918316 3.702089 21 H 4.302156 2.127798 2.491196 4.004168 4.763263 22 H 4.204970 2.128677 2.509054 2.176035 2.878563 23 H 2.508971 3.313528 4.205147 1.110988 1.768027 16 17 18 19 20 16 C 0.000000 17 H 1.109867 0.000000 18 C 2.918315 3.702266 0.000000 19 H 4.004168 4.763475 1.087727 0.000000 20 C 2.502158 3.222077 1.461876 2.183188 0.000000 21 H 3.500172 4.137113 2.183188 2.451069 1.087727 22 H 1.110990 1.768027 3.692219 4.752999 3.211879 23 H 2.176031 2.878395 3.211990 4.126933 3.692401 21 22 23 21 H 0.000000 22 H 4.126836 0.000000 23 H 4.753216 2.268747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463317 0.7922464 0.7671161 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2077685886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560438531365E-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=1.08D-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 -0.000115630 -0.000000014 -0.000035223 2 6 -0.000271898 -0.000000214 -0.000144490 3 6 -0.000271838 0.000000170 -0.000144454 4 1 -0.000004472 -0.000000003 -0.000013738 5 1 -0.000028456 -0.000001179 -0.000013747 6 1 -0.000002734 0.000000001 0.000006504 7 8 -0.000248537 -0.000004408 -0.000113269 8 8 -0.000248675 0.000004375 -0.000113335 9 1 -0.000028470 0.000001180 -0.000013750 10 6 0.000190630 -0.000000221 0.000092673 11 1 0.000016741 0.000000120 0.000008319 12 6 0.000190400 0.000000251 0.000092538 13 1 0.000016689 -0.000000110 0.000008283 14 6 0.000159769 -0.000000444 0.000070664 15 1 0.000011513 0.000000326 0.000007598 16 6 0.000160347 0.000000422 0.000071091 17 1 0.000011677 -0.000000243 0.000007555 18 6 0.000200672 -0.000000003 0.000101274 19 1 0.000018243 0.000000047 0.000009202 20 6 0.000200400 0.000000035 0.000101072 21 1 0.000018176 -0.000000038 0.000009165 22 1 0.000012785 -0.000000076 0.000003117 23 1 0.000012668 0.000000027 0.000002951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271898 RMS 0.000094020 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 = 0.008181458 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 = 10.82987 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495440 -0.000167 0.345624 2 6 0 -1.160965 -0.672591 -1.388133 3 6 0 -1.161041 0.672859 -1.387958 4 1 0 -2.073919 -0.000274 1.359880 5 1 0 -0.700848 1.449898 -1.956775 6 1 0 -3.589309 -0.000219 0.265697 7 8 0 -1.983695 1.166828 -0.363738 8 8 0 -1.983561 -1.166919 -0.364040 9 1 0 -0.700689 -1.449430 -1.957155 10 6 0 1.539164 -1.420983 0.619982 11 1 0 1.542342 -2.509631 0.602310 12 6 0 1.538875 1.420954 0.620356 13 1 0 1.541776 2.509607 0.602929 14 6 0 2.343261 -0.771319 -0.466530 15 1 0 1.972326 -1.136626 -1.446751 16 6 0 2.343273 0.771741 -0.466201 17 1 0 1.972655 1.137464 -1.446384 18 6 0 0.863015 -0.731140 1.550391 19 1 0 0.288975 -1.225837 2.330709 20 6 0 0.862828 0.730730 1.550555 21 1 0 0.288596 1.225105 2.330936 22 1 0 3.390540 1.134637 -0.390067 23 1 0 3.390546 -1.134258 -0.390883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288862 0.000000 3 C 2.288862 1.345450 0.000000 4 H 1.098361 2.972721 2.972721 0.000000 5 H 3.259492 2.244999 1.067295 3.871502 0.000000 6 H 1.096786 3.013983 3.013984 1.869129 3.922426 7 O 1.458408 2.260472 1.403493 2.083537 2.064847 8 O 1.458408 1.403493 2.260472 2.083537 3.321128 9 H 3.259492 1.067295 2.244999 3.871503 2.899328 10 C 4.286260 3.447218 3.963219 3.952244 4.460862 11 H 4.760986 3.826806 4.625764 4.466333 5.220985 12 C 4.286112 3.963091 3.447102 3.952097 3.414498 13 H 4.760703 4.625529 3.826551 4.466065 3.564328 14 C 4.966618 3.624734 3.900617 4.841670 4.052312 15 H 4.946218 3.168008 3.618795 5.053768 3.754475 16 C 4.966693 3.900734 3.624862 4.841711 3.456642 17 H 4.946653 3.619291 3.168489 5.054140 2.739659 18 C 3.642116 3.568591 3.834307 3.032498 4.416198 19 H 3.632602 4.029663 4.419963 2.833334 5.149934 20 C 3.641982 3.834179 3.568508 3.032360 3.906872 21 H 3.632301 4.419722 4.029465 2.833016 4.406131 22 H 6.039352 4.997839 4.682511 5.848987 4.392427 23 H 6.039324 4.682295 4.997676 5.849057 5.086195 6 7 8 9 10 6 H 0.000000 7 O 2.082351 0.000000 8 O 2.082351 2.333747 0.000000 9 H 3.922424 3.321128 2.064846 0.000000 10 C 5.333416 4.480514 3.666394 3.414585 0.000000 11 H 5.722264 5.184838 3.894702 3.564559 1.088796 12 C 5.333272 3.666268 4.480366 4.460753 2.841937 13 H 5.721975 3.894413 5.184581 5.220792 3.930628 14 C 6.027117 4.742313 4.346078 3.456506 1.499714 15 H 5.929223 4.704138 4.101490 2.739228 2.130698 16 C 6.027199 4.346176 4.742397 4.052437 2.575737 17 H 5.929671 4.101914 4.704604 3.754954 3.317142 18 C 4.691256 3.920450 3.458026 3.906916 1.341164 19 H 4.561524 4.260272 3.525558 4.406269 2.127825 20 C 4.691127 3.457946 3.920290 4.416075 2.439931 21 H 4.561226 3.525332 4.259973 5.149713 3.390142 22 H 7.101846 5.374396 5.846263 5.086386 3.313455 23 H 7.101797 5.846213 5.374273 4.392123 2.128772 11 12 13 14 15 11 H 0.000000 12 C 3.930628 0.000000 13 H 5.019238 1.088796 0.000000 14 C 2.192171 2.575737 3.542683 0.000000 15 H 2.503733 3.316930 4.204947 1.109898 0.000000 16 C 3.542683 1.499714 2.192172 1.543060 2.177370 17 H 4.205189 2.130715 2.503621 2.177365 2.274090 18 C 2.126822 2.439931 3.443958 2.502142 3.221467 19 H 2.491268 3.390142 4.302125 3.500174 4.136523 20 C 3.443958 1.341164 2.126822 2.918299 3.701600 21 H 4.302125 2.127825 2.491267 4.004144 4.762734 22 H 4.204918 2.128754 2.508886 2.176077 2.878636 23 H 2.508772 3.313669 4.205160 1.110969 1.768109 16 17 18 19 20 16 C 0.000000 17 H 1.109896 0.000000 18 C 2.918297 3.701843 0.000000 19 H 4.004143 4.763024 1.087724 0.000000 20 C 2.502141 3.221614 1.461870 2.183140 0.000000 21 H 3.500173 4.136651 2.183140 2.450942 1.087724 22 H 1.110972 1.768109 3.692544 4.753332 3.212240 23 H 2.176071 2.878405 3.212392 4.127371 3.692793 21 22 23 21 H 0.000000 22 H 4.127238 0.000000 23 H 4.753628 2.268896 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437689 0.7851776 0.7609766 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7102335870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560976704720E-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=1.09D-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 -0.000095861 -0.000000016 -0.000029893 2 6 -0.000230642 -0.000000235 -0.000120953 3 6 -0.000230566 0.000000185 -0.000120904 4 1 -0.000004231 -0.000000005 -0.000012426 5 1 -0.000024543 -0.000001247 -0.000011173 6 1 -0.000001201 0.000000002 0.000005357 7 8 -0.000206457 -0.000004392 -0.000094186 8 8 -0.000206628 0.000004351 -0.000094271 9 1 -0.000024559 0.000001250 -0.000011175 10 6 0.000159480 -0.000000215 0.000077117 11 1 0.000013947 0.000000104 0.000006887 12 6 0.000159123 0.000000251 0.000076908 13 1 0.000013869 -0.000000090 0.000006834 14 6 0.000135466 -0.000000391 0.000060053 15 1 0.000010080 0.000000289 0.000006398 16 6 0.000136284 0.000000348 0.000060657 17 1 0.000010314 -0.000000170 0.000006330 18 6 0.000167385 -0.000000019 0.000084006 19 1 0.000015145 0.000000020 0.000007559 20 6 0.000166984 0.000000057 0.000083709 21 1 0.000015046 -0.000000008 0.000007505 22 1 0.000010869 -0.000000092 0.000002951 23 1 0.000010697 0.000000023 0.000002711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230642 RMS 0.000078836 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 = 0.009473977 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 = 11.08776 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501274 -0.000168 0.344047 2 6 0 -1.174560 -0.672596 -1.395644 3 6 0 -1.174630 0.672861 -1.395466 4 1 0 -2.074699 -0.000279 1.356211 5 1 0 -0.716937 1.449870 -1.966366 6 1 0 -3.595517 -0.000216 0.269497 7 8 0 -1.992980 1.166823 -0.367835 8 8 0 -1.992855 -1.166916 -0.368143 9 1 0 -0.716794 -1.449406 -1.966756 10 6 0 1.548646 -1.420977 0.624586 11 1 0 1.552239 -2.509632 0.607195 12 6 0 1.548328 1.420951 0.624938 13 1 0 1.551598 2.509610 0.607757 14 6 0 2.351414 -0.771317 -0.462891 15 1 0 1.978884 -1.136501 -1.442584 16 6 0 2.351493 0.771740 -0.462514 17 1 0 1.979465 1.137433 -1.442203 18 6 0 0.872942 -0.731135 1.555312 19 1 0 0.299612 -1.225775 2.336182 20 6 0 0.872721 0.730728 1.555451 21 1 0 0.299145 1.225047 2.336344 22 1 0 3.398833 1.134660 -0.387757 23 1 0 3.398751 -1.134372 -0.388806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288855 0.000000 3 C 2.288855 1.345457 0.000000 4 H 1.098381 2.972367 2.972367 0.000000 5 H 3.259521 2.244995 1.067311 3.871171 0.000000 6 H 1.096779 3.014270 3.014270 1.869180 3.922761 7 O 1.458426 2.260457 1.403467 2.083540 2.064874 8 O 1.458426 1.403467 2.260457 2.083539 3.321123 9 H 3.259520 1.067311 2.244995 3.871174 2.899276 10 C 4.301075 3.472355 3.985097 3.960087 4.481926 11 H 4.774686 3.849870 4.644860 4.473540 5.239278 12 C 4.300902 3.984948 3.472199 3.959922 3.441964 13 H 4.774338 4.644566 3.849529 4.473227 3.591019 14 C 4.979397 3.648597 3.922796 4.847072 4.075400 15 H 4.955313 3.187730 3.636023 5.055274 3.772415 16 C 4.979531 3.922995 3.648797 4.847159 3.483776 17 H 4.955991 3.636790 3.188467 5.055864 2.764588 18 C 3.658799 3.592190 3.856273 3.043416 4.436971 19 H 3.649065 4.050397 4.438852 2.845969 5.167627 20 C 3.658627 3.856118 3.592062 3.043248 3.930315 21 H 3.648663 4.438535 4.050102 2.845562 4.426769 22 H 6.052655 5.019754 4.705879 5.855687 4.419381 23 H 6.052585 4.705543 5.019489 5.855759 5.109392 6 7 8 9 10 6 H 0.000000 7 O 2.082377 0.000000 8 O 2.082378 2.333740 0.000000 9 H 3.922757 3.321122 2.064872 0.000000 10 C 5.348556 4.497190 3.686772 3.442104 0.000000 11 H 5.736776 5.199576 3.914315 3.591353 1.088800 12 C 5.348382 3.686603 4.497026 4.481808 2.841928 13 H 5.736414 3.913936 5.199267 5.239040 3.930624 14 C 6.041272 4.758065 4.363273 3.483578 1.499701 15 H 5.941070 4.715517 4.114616 2.763937 2.130546 16 C 6.041414 4.363428 4.758220 4.075613 2.575724 17 H 5.941766 4.115271 4.716244 3.773156 3.317029 18 C 4.706876 3.938813 3.478847 3.930412 1.341159 19 H 4.576594 4.276940 3.545736 4.427005 2.127851 20 C 4.706709 3.478715 3.938629 4.436833 2.439922 21 H 4.576190 3.545393 4.276564 5.167350 3.390105 22 H 7.116239 5.391946 5.862418 5.109699 3.313504 23 H 7.116140 5.862312 5.391744 4.418924 2.128849 11 12 13 14 15 11 H 0.000000 12 C 3.930625 0.000000 13 H 5.019242 1.088800 0.000000 14 C 2.192146 2.575724 3.542665 0.000000 15 H 2.503819 3.316713 4.204831 1.109926 0.000000 16 C 3.542666 1.499700 2.192147 1.543056 2.177328 17 H 4.205191 2.130571 2.503653 2.177320 2.273934 18 C 2.126833 2.439922 3.443961 2.502127 3.220995 19 H 2.491337 3.390105 4.302096 3.500177 4.136061 20 C 3.443961 1.341159 2.126833 2.918283 3.701129 21 H 4.302096 2.127850 2.491336 4.004122 4.762219 22 H 4.204842 2.128822 2.508748 2.176115 2.878730 23 H 2.508578 3.313822 4.205202 1.110951 1.768184 16 17 18 19 20 16 C 0.000000 17 H 1.109923 0.000000 18 C 2.918281 3.701491 0.000000 19 H 4.004121 4.762652 1.087720 0.000000 20 C 2.502125 3.221214 1.461864 2.183095 0.000000 21 H 3.500175 4.136251 2.183095 2.450823 1.087720 22 H 1.110955 1.768183 3.692809 4.753596 3.212548 23 H 2.176107 2.878387 3.212773 4.127782 3.693178 21 22 23 21 H 0.000000 22 H 4.127586 0.000000 23 H 4.754037 2.269032 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412764 0.7781967 0.7548877 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2168032901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561425912710E-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=1.10D-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 -0.000077341 -0.000000022 -0.000024630 2 6 -0.000194201 -0.000000265 -0.000100151 3 6 -0.000194099 0.000000201 -0.000100080 4 1 -0.000003870 -0.000000008 -0.000011419 5 1 -0.000021136 -0.000001349 -0.000008854 6 1 0.000000401 0.000000003 0.000004504 7 8 -0.000168913 -0.000004513 -0.000077458 8 8 -0.000169137 0.000004459 -0.000077574 9 1 -0.000021158 0.000001357 -0.000008855 10 6 0.000131806 -0.000000228 0.000063430 11 1 0.000011489 0.000000089 0.000005647 12 6 0.000131222 0.000000273 0.000063094 13 1 0.000011364 -0.000000067 0.000005563 14 6 0.000113724 -0.000000335 0.000050622 15 1 0.000008746 0.000000271 0.000005326 16 6 0.000114986 0.000000257 0.000051553 17 1 0.000009105 -0.000000087 0.000005216 18 6 0.000137466 -0.000000011 0.000068563 19 1 0.000012354 -0.000000001 0.000006099 20 6 0.000136835 0.000000060 0.000068094 21 1 0.000012198 0.000000020 0.000006015 22 1 0.000009214 -0.000000108 0.000002832 23 1 0.000008944 0.000000002 0.000002462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194201 RMS 0.000065327 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 = 0.011394489 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 = 11.34565 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506945 -0.000170 0.342571 2 6 0 -1.188318 -0.672602 -1.403250 3 6 0 -1.188378 0.672862 -1.403065 4 1 0 -2.075271 -0.000288 1.352590 5 1 0 -0.733322 1.449843 -1.976136 6 1 0 -3.601541 -0.000211 0.273472 7 8 0 -2.002163 1.166818 -0.371847 8 8 0 -2.002053 -1.166915 -0.372163 9 1 0 -0.733206 -1.449386 -1.976544 10 6 0 1.558092 -1.420970 0.629155 11 1 0 1.562086 -2.509632 0.612033 12 6 0 1.557718 1.420948 0.629462 13 1 0 1.561293 2.509613 0.612480 14 6 0 2.359671 -0.771314 -0.459185 15 1 0 1.985658 -1.136338 -1.438403 16 6 0 2.359883 0.771739 -0.458711 17 1 0 1.986735 1.137453 -1.437995 18 6 0 0.882744 -0.731130 1.560132 19 1 0 0.310046 -1.225716 2.341495 20 6 0 0.882457 0.730729 1.560222 21 1 0 0.309402 1.224995 2.341526 22 1 0 3.407294 1.134632 -0.385040 23 1 0 3.407038 -1.134525 -0.386552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288850 0.000000 3 C 2.288851 1.345464 0.000000 4 H 1.098400 2.972095 2.972095 0.000000 5 H 3.259552 2.244993 1.067326 3.870933 0.000000 6 H 1.096775 3.014491 3.014492 1.869224 3.923019 7 O 1.458444 2.260444 1.403442 2.083546 2.064898 8 O 1.458443 1.403442 2.260444 2.083544 3.321119 9 H 3.259551 1.067326 2.244994 3.870937 2.899230 10 C 4.315707 3.497641 4.007137 3.967747 4.503298 11 H 4.788217 3.873082 4.664112 4.480580 5.257847 12 C 4.315480 4.006942 3.497405 3.967547 3.469704 13 H 4.787737 4.663692 3.872566 4.480174 3.617914 14 C 4.992136 3.672768 3.945276 4.852393 4.098937 15 H 4.964497 3.207867 3.653622 5.056817 3.790824 16 C 4.992385 3.945631 3.673110 4.852569 3.511456 17 H 4.965658 3.654924 3.209113 5.057836 2.790322 18 C 3.675153 3.615848 3.878309 3.054022 4.457971 19 H 3.665119 4.071136 4.457758 2.858206 5.185478 20 C 3.674906 3.878094 3.615630 3.053792 3.953947 21 H 3.664514 4.457285 4.070646 2.857617 4.447475 22 H 6.065922 5.042072 4.729673 5.862245 4.446982 23 H 6.065771 4.729095 5.041606 5.862321 5.133061 6 7 8 9 10 6 H 0.000000 7 O 2.082404 0.000000 8 O 2.082404 2.333734 0.000000 9 H 3.923012 3.321119 2.064896 0.000000 10 C 5.363477 4.513764 3.706995 3.469945 0.000000 11 H 5.751075 5.214228 3.933778 3.618455 1.088804 12 C 5.363243 3.706744 4.513564 4.503157 2.841918 13 H 5.750565 3.933219 5.213810 5.257513 3.930620 14 C 6.055364 4.773843 4.380491 3.511132 1.499688 15 H 5.952990 4.727027 4.127910 2.789232 2.130404 16 C 6.055624 4.380762 4.774134 4.099319 2.575712 17 H 5.954178 4.129024 4.728270 3.792078 3.316982 18 C 4.722134 3.956948 3.499389 3.954145 1.341154 19 H 4.591198 4.293338 3.565557 4.447905 2.127876 20 C 4.721889 3.499156 3.956711 4.457800 2.439913 21 H 4.590584 3.564984 4.292805 5.185082 3.390070 22 H 7.130587 5.409568 5.878632 5.133593 3.313494 23 H 7.130391 5.878422 5.409206 4.446215 2.128923 11 12 13 14 15 11 H 0.000000 12 C 3.930621 0.000000 13 H 5.019245 1.088803 0.000000 14 C 2.192122 2.575712 3.542648 0.000000 15 H 2.503924 3.316461 4.204660 1.109953 0.000000 16 C 3.542649 1.499687 2.192123 1.543053 2.177291 17 H 4.205254 2.130447 2.503652 2.177278 2.273791 18 C 2.126844 2.439913 3.443965 2.502113 3.220532 19 H 2.491402 3.390070 4.302070 3.500179 4.135613 20 C 3.443965 1.341154 2.126844 2.918270 3.700641 21 H 4.302069 2.127875 2.491400 4.004102 4.761679 22 H 4.204712 2.128879 2.508653 2.176153 2.878875 23 H 2.508374 3.314018 4.205304 1.110934 1.768251 16 17 18 19 20 16 C 0.000000 17 H 1.109947 0.000000 18 C 2.918267 3.701238 0.000000 19 H 4.004100 4.762395 1.087716 0.000000 20 C 2.502111 3.220894 1.461859 2.183053 0.000000 21 H 3.500177 4.135926 2.183054 2.450712 1.087716 22 H 1.110940 1.768250 3.692982 4.753755 3.212785 23 H 2.176139 2.878311 3.213156 4.128186 3.693591 21 22 23 21 H 0.000000 22 H 4.127864 0.000000 23 H 4.754481 2.269157 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388512 0.7713105 0.7488572 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7279667078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000361 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561796202023E-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=1.11D-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 -0.000060066 -0.000000039 -0.000019611 2 6 -0.000162291 -0.000000307 -0.000081807 3 6 -0.000162143 0.000000221 -0.000081690 4 1 -0.000003457 -0.000000011 -0.000010770 5 1 -0.000018226 -0.000001499 -0.000006733 6 1 0.000002134 0.000000001 0.000003885 7 8 -0.000135467 -0.000004818 -0.000062929 8 8 -0.000135807 0.000004736 -0.000063110 9 1 -0.000018256 0.000001518 -0.000006731 10 6 0.000107408 -0.000000246 0.000051516 11 1 0.000009351 0.000000079 0.000004588 12 6 0.000106391 0.000000316 0.000050931 13 1 0.000009136 -0.000000041 0.000004443 14 6 0.000094183 -0.000000289 0.000042157 15 1 0.000007462 0.000000291 0.000004389 16 6 0.000096327 0.000000139 0.000043738 17 1 0.000008076 0.000000023 0.000004196 18 6 0.000110839 0.000000016 0.000054944 19 1 0.000009877 -0.000000016 0.000004826 20 6 0.000109746 0.000000057 0.000054132 21 1 0.000009610 0.000000047 0.000004682 22 1 0.000007818 -0.000000138 0.000002794 23 1 0.000007355 -0.000000041 0.000002161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162291 RMS 0.000053383 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 = 0.014369925 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.60354 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001295 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365260 -0.000147 0.323581 2 6 0 -0.571905 -0.706563 -0.948583 3 6 0 -0.571923 0.706854 -0.948340 4 1 0 -2.199563 -0.000301 1.408887 5 1 0 -0.272103 1.407813 -1.706249 6 1 0 -3.410848 -0.000177 -0.009012 7 8 0 -1.711395 1.163809 -0.248515 8 8 0 -1.711227 -1.163873 -0.248836 9 1 0 -0.271769 -1.407388 -1.706459 10 6 0 1.016238 -1.352816 0.274062 11 1 0 0.872846 -2.429054 0.184512 12 6 0 1.015826 1.352741 0.274312 13 1 0 0.872298 2.429001 0.185105 14 6 0 2.119633 -0.771187 -0.578491 15 1 0 2.060051 -1.156216 -1.613584 16 6 0 2.119490 0.771592 -0.578247 17 1 0 2.060032 1.156938 -1.613226 18 6 0 0.636901 -0.698559 1.451460 19 1 0 0.187227 -1.252299 2.270397 20 6 0 0.636724 0.698140 1.451624 21 1 0 0.186944 1.251590 2.270690 22 1 0 3.090712 1.137991 -0.183250 23 1 0 3.091001 -1.137533 -0.183806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309447 0.000000 3 C 2.309479 1.413417 0.000000 4 H 1.097882 2.950549 2.950559 0.000000 5 H 3.237880 2.265949 1.075017 3.924533 0.000000 6 H 1.097211 3.072682 3.072740 1.864845 3.835984 7 O 1.452455 2.299310 1.413139 2.083372 2.063029 8 O 1.452473 1.413093 2.299334 2.083367 3.287658 9 H 3.237915 1.074995 2.266022 3.924495 2.815201 10 C 3.642347 2.105873 2.873806 3.668583 3.633528 11 H 4.050218 2.517575 3.633818 4.103369 4.428028 12 C 3.642043 2.873516 2.105468 3.668338 2.363137 13 H 4.049904 3.633556 2.517194 4.103106 2.435098 14 C 4.639235 2.717631 3.092873 4.816574 3.426409 15 H 4.967140 2.751655 3.292547 5.349372 3.467243 16 C 4.639166 3.092846 2.717511 4.816507 2.719721 17 H 4.967220 3.292640 2.751697 5.349440 2.347434 18 C 3.282204 2.687282 3.032406 2.921456 3.903104 19 H 3.445746 3.352005 3.843808 2.829570 4.806339 20 C 3.282072 3.032320 2.687142 2.921330 3.361810 21 H 3.445552 3.843687 3.351831 2.829373 4.006392 22 H 5.596415 4.171675 3.766449 5.640711 3.701467 23 H 5.596594 3.766630 4.171725 5.640925 4.484093 6 7 8 9 10 6 H 0.000000 7 O 2.073733 0.000000 8 O 2.073744 2.327682 0.000000 9 H 3.836064 3.287732 2.063008 0.000000 10 C 4.637764 3.747862 2.783556 2.363134 0.000000 11 H 4.928178 4.446851 2.909624 2.435101 1.089435 12 C 4.637468 2.783304 3.747512 3.633134 2.705556 13 H 4.927873 2.909331 4.446532 4.427729 3.785601 14 C 5.612930 4.304634 3.865017 2.719534 1.510834 15 H 5.817372 4.633545 4.010627 2.347146 2.165965 16 C 5.612869 3.865002 4.304524 3.426213 2.541005 17 H 5.817469 4.010754 4.633585 3.467241 3.309113 18 C 4.359471 3.445697 2.936193 3.361633 1.399363 19 H 4.439556 3.973319 3.155707 4.006259 2.163958 20 C 4.359351 2.936151 3.445509 3.902832 2.395225 21 H 4.439377 3.155597 3.973100 4.806068 3.384846 22 H 6.602732 4.802620 5.325551 4.483904 3.273637 23 H 6.602891 5.325727 4.802740 3.701285 2.135563 11 12 13 14 15 11 H 0.000000 12 C 3.785562 0.000000 13 H 4.858055 1.089447 0.000000 14 C 2.210243 2.541010 3.518541 0.000000 15 H 2.502543 3.308991 4.183278 1.105990 0.000000 16 C 3.518531 1.510849 2.210248 1.542780 2.189041 17 H 4.183373 2.165988 2.502568 2.189040 2.313154 18 C 2.157647 2.395223 3.382411 2.514851 3.410177 19 H 2.491133 3.384843 4.285993 3.475892 4.313005 20 C 3.382406 1.399387 2.157648 2.911926 3.854867 21 H 4.285993 2.163978 2.491119 3.993087 4.938992 22 H 4.216395 2.135564 2.593020 2.178112 2.893355 23 H 2.593047 3.273788 4.216504 1.110650 1.762803 16 17 18 19 20 16 C 0.000000 17 H 1.105987 0.000000 18 C 2.911895 3.854929 0.000000 19 H 3.993063 4.939063 1.086043 0.000000 20 C 2.514830 3.410221 1.396699 2.162556 0.000000 21 H 3.475856 4.313029 2.162563 2.503888 1.086037 22 H 1.110649 1.762807 3.473671 4.490445 2.981332 23 H 2.178113 2.893223 2.981510 3.803706 3.473874 21 22 23 21 H 0.000000 22 H 3.803497 0.000000 23 H 4.490657 2.275525 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574602 1.0844292 0.9968020 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3006965889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= -0.012766 -0.000001 -0.007454 Rot= 0.999999 0.000002 0.001650 -0.000001 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736629573998E-02 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.80D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.11D-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 0.000657438 -0.000000007 -0.000318557 2 6 0.010698864 -0.007299543 0.009115099 3 6 0.010697941 0.007290701 0.009117664 4 1 0.000008118 0.000000085 -0.000017449 5 1 -0.001153433 -0.000728234 -0.000905851 6 1 0.000062560 0.000000108 -0.000046201 7 8 -0.000020690 -0.000481097 -0.000691204 8 8 -0.000024470 0.000484882 -0.000690136 9 1 -0.001155998 0.000729441 -0.000913689 10 6 -0.010132524 0.002760444 -0.011296375 11 1 -0.000013312 0.000075411 0.000065903 12 6 -0.010135963 -0.002753584 -0.011300980 13 1 -0.000013318 -0.000076023 0.000065397 14 6 0.000694444 -0.000111592 0.000138993 15 1 0.000227010 0.000029264 -0.000024759 16 6 0.000692671 0.000111209 0.000138966 17 1 0.000226182 -0.000029149 -0.000024594 18 6 -0.001369416 0.005092092 0.003336534 19 1 0.000799678 -0.000160719 0.000280598 20 6 -0.001368652 -0.005094707 0.003334466 21 1 0.000799327 0.000161054 0.000280882 22 1 -0.000088268 0.000049956 0.000177335 23 1 -0.000088188 -0.000049990 0.000177957 ------------------------------------------------------------------- Cartesian Forces: Max 0.011300980 RMS 0.003929540 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 = 0.000015069 at pt 45 Maximum DWI gradient std dev = 0.025406818 at pt 33 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 -2.364460 -0.000147 0.323200 2 6 0 -0.559456 -0.714730 -0.937744 3 6 0 -0.559475 0.715011 -0.937497 4 1 0 -2.199458 -0.000300 1.408645 5 1 0 -0.287550 1.400069 -1.721803 6 1 0 -3.410029 -0.000176 -0.009649 7 8 0 -1.711460 1.163397 -0.249115 8 8 0 -1.711295 -1.163459 -0.249436 9 1 0 -0.287252 -1.399622 -1.722077 10 6 0 1.004290 -1.349503 0.260978 11 1 0 0.872997 -2.428563 0.185608 12 6 0 1.003876 1.349433 0.261225 13 1 0 0.872451 2.428513 0.186200 14 6 0 2.120503 -0.771318 -0.578307 15 1 0 2.063209 -1.155708 -1.614111 16 6 0 2.120359 0.771723 -0.578063 17 1 0 2.063180 1.156430 -1.613753 18 6 0 0.635357 -0.692693 1.455231 19 1 0 0.198319 -1.255011 2.274942 20 6 0 0.635180 0.692272 1.455393 21 1 0 0.198034 1.254303 2.275235 22 1 0 3.089687 1.138723 -0.180909 23 1 0 3.089976 -1.138264 -0.181456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314876 0.000000 3 C 2.314904 1.429741 0.000000 4 H 1.097915 2.950519 2.950525 0.000000 5 H 3.233604 2.271796 1.076282 3.926339 0.000000 6 H 1.097271 3.081837 3.081891 1.864682 3.826491 7 O 1.451822 2.308395 1.414917 2.083387 2.062122 8 O 1.451837 1.414871 2.308412 2.083381 3.281248 9 H 3.233648 1.076266 2.271859 3.926328 2.799691 10 C 3.629478 2.070066 2.853756 3.660805 3.627729 11 H 4.049353 2.500213 3.632547 4.102714 4.432100 12 C 3.629173 2.853473 2.069660 3.660560 2.367012 13 H 4.049042 3.632297 2.499839 4.102453 2.458409 14 C 4.639215 2.704548 3.085527 4.817106 3.438201 15 H 4.969180 2.744140 3.291788 5.351855 3.474141 16 C 4.639144 3.085502 2.704426 4.817037 2.738793 17 H 4.969250 3.291876 2.744174 5.351915 2.365791 18 C 3.280246 2.674770 3.022318 2.918519 3.914711 19 H 3.457140 3.344769 3.843827 2.841497 4.822810 20 C 3.280114 3.022237 2.674629 2.918393 3.383339 21 H 3.456943 3.843711 3.344593 2.841297 4.029063 22 H 5.594538 4.162250 3.750778 5.639070 3.721341 23 H 5.594717 3.750961 4.162298 5.639282 4.497053 6 7 8 9 10 6 H 0.000000 7 O 2.072771 0.000000 8 O 2.072781 2.326856 0.000000 9 H 3.826564 3.281319 2.062121 0.000000 10 C 4.623866 3.734991 2.769393 2.367087 0.000000 11 H 4.927423 4.446412 2.910037 2.458487 1.089628 12 C 4.623567 2.769135 3.734643 3.627369 2.698936 13 H 4.927120 2.909744 4.446097 4.431822 3.781055 14 C 5.612915 4.305280 3.865826 2.738661 1.511499 15 H 5.819440 4.635687 4.013637 2.365548 2.162135 16 C 5.612852 3.865806 4.305171 3.438037 2.539528 17 H 5.819528 4.013751 4.635721 3.474143 3.303871 18 C 4.357821 3.443460 2.938416 3.383230 1.412003 19 H 4.451308 3.983318 3.166622 4.029002 2.171306 20 C 4.357700 2.938371 3.443272 3.914488 2.394100 21 H 4.451126 3.166508 3.983098 4.822584 3.389260 22 H 6.600964 4.801695 5.324862 4.496900 3.276494 23 H 6.601124 5.325037 4.801819 3.721222 2.142536 11 12 13 14 15 11 H 0.000000 12 C 3.781019 0.000000 13 H 4.857076 1.089639 0.000000 14 C 2.210498 2.539539 3.518668 0.000000 15 H 2.505146 3.303756 4.183977 1.106313 0.000000 16 C 3.518656 1.511518 2.210503 1.543041 2.188984 17 H 4.184067 2.162156 2.505166 2.188983 2.312138 18 C 2.163715 2.394105 3.377659 2.519349 3.416725 19 H 2.489525 3.389264 4.287848 3.474159 4.314211 20 C 3.377651 1.412032 2.163719 2.912767 3.856961 21 H 4.287846 2.171328 2.489513 3.992710 4.941057 22 H 4.215872 2.142542 2.591228 2.178416 2.893464 23 H 2.591256 3.276648 4.215980 1.109963 1.762684 16 17 18 19 20 16 C 0.000000 17 H 1.106310 0.000000 18 C 2.912736 3.857020 0.000000 19 H 3.992684 4.941124 1.085877 0.000000 20 C 2.519327 3.416764 1.384966 2.157411 0.000000 21 H 3.474122 4.314229 2.157418 2.509314 1.085872 22 H 1.109962 1.762688 3.471999 4.485663 2.983522 23 H 2.178418 2.893338 2.983695 3.795946 3.472198 21 22 23 21 H 0.000000 22 H 3.795742 0.000000 23 H 4.485872 2.276987 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604594 1.0870494 0.9989935 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4157898967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= -0.000036 0.000000 -0.000187 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111993422587E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.99D-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 0.001487140 0.000000841 -0.000688525 2 6 0.021894437 -0.014013185 0.018808489 3 6 0.021896782 0.014005040 0.018817891 4 1 0.000018285 0.000000004 -0.000032390 5 1 -0.002283524 -0.001352270 -0.001987934 6 1 0.000130586 0.000000158 -0.000097428 7 8 -0.000050439 -0.000991215 -0.001416021 8 8 -0.000053490 0.000992203 -0.001416372 9 1 -0.002286012 0.001353703 -0.001990338 10 6 -0.021194577 0.005911612 -0.022586187 11 1 0.000000889 0.000135327 0.000148666 12 6 -0.021198844 -0.005907149 -0.022591878 13 1 0.000001841 -0.000135000 0.000149256 14 6 0.001434155 -0.000198520 0.000265166 15 1 0.000491688 0.000086650 -0.000078828 16 6 0.001432052 0.000199466 0.000264947 17 1 0.000491224 -0.000086594 -0.000078845 18 6 -0.002608079 0.008975451 0.006242701 19 1 0.001690473 -0.000392165 0.000634071 20 6 -0.002606962 -0.008976942 0.006238957 21 1 0.001690279 0.000392505 0.000633980 22 1 -0.000189103 0.000129807 0.000380174 23 1 -0.000188801 -0.000129724 0.000380445 ------------------------------------------------------------------- Cartesian Forces: Max 0.022591878 RMS 0.007934222 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 = 0.000013085 at pt 13 Maximum DWI gradient std dev = 0.010874499 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 = 0.51572 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363565 -0.000146 0.322801 2 6 0 -0.546830 -0.722694 -0.926821 3 6 0 -0.546848 0.722971 -0.926569 4 1 0 -2.199324 -0.000300 1.408418 5 1 0 -0.302732 1.391460 -1.736146 6 1 0 -3.409109 -0.000175 -0.010342 7 8 0 -1.711468 1.162958 -0.249724 8 8 0 -1.711304 -1.163020 -0.250045 9 1 0 -0.302448 -1.391008 -1.736436 10 6 0 0.991978 -1.346092 0.247958 11 1 0 0.873032 -2.427863 0.186568 12 6 0 0.991562 1.346024 0.248202 13 1 0 0.872493 2.427814 0.187165 14 6 0 2.121304 -0.771421 -0.578150 15 1 0 2.066645 -1.155078 -1.614685 16 6 0 2.121158 0.771827 -0.577906 17 1 0 2.066613 1.155801 -1.614326 18 6 0 0.633876 -0.687668 1.458777 19 1 0 0.210060 -1.257946 2.279567 20 6 0 0.633700 0.687246 1.458936 21 1 0 0.209773 1.257241 2.279858 22 1 0 3.088307 1.139693 -0.178195 23 1 0 3.088599 -1.139234 -0.178741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320379 0.000000 3 C 2.320407 1.445666 0.000000 4 H 1.097971 2.950582 2.950587 0.000000 5 H 3.228446 2.276893 1.077907 3.927129 0.000000 6 H 1.097336 3.091053 3.091108 1.864527 3.816362 7 O 1.451147 2.317440 1.417056 2.083413 2.060631 8 O 1.451162 1.417008 2.317456 2.083407 3.273826 9 H 3.228491 1.077887 2.276955 3.927125 2.782468 10 C 3.616192 2.033878 2.833464 3.652702 3.620378 11 H 4.048200 2.482588 3.630825 4.101871 4.434691 12 C 3.615885 2.833183 2.033467 3.652457 2.369578 13 H 4.047896 3.630585 2.482221 4.101616 2.480788 14 C 4.639033 2.691260 3.077927 4.817562 3.448907 15 H 4.971366 2.736852 3.291036 5.354545 3.480454 16 C 4.638961 3.077904 2.691135 4.817492 2.756938 17 H 4.971434 3.291123 2.736883 5.354603 2.384150 18 C 3.278381 2.662024 3.012289 2.915824 3.925244 19 H 3.469083 3.337708 3.843989 2.854068 4.838208 20 C 3.278248 3.012211 2.661880 2.915698 3.403141 21 H 3.468885 3.843876 3.337528 2.853868 4.050798 22 H 5.592239 4.152487 3.734711 5.637017 3.740286 23 H 5.592420 3.734899 4.152533 5.637231 4.508997 6 7 8 9 10 6 H 0.000000 7 O 2.071754 0.000000 8 O 2.071764 2.325978 0.000000 9 H 3.816433 3.273896 2.060633 0.000000 10 C 4.609531 3.721779 2.754860 2.369678 0.000000 11 H 4.926375 4.445670 2.910197 2.480880 1.090021 12 C 4.609230 2.754599 3.721429 3.620027 2.692116 13 H 4.926079 2.909911 4.445362 4.434425 3.776286 14 C 5.612725 4.305790 3.866507 2.756825 1.512639 15 H 5.821649 4.637946 4.016864 2.383922 2.158896 16 C 5.612661 3.866485 4.305681 3.448755 2.538243 17 H 5.821733 4.016975 4.637979 3.480460 3.298850 18 C 4.356223 3.441573 2.940391 3.403053 1.424023 19 H 4.463637 3.993790 3.177985 4.050758 2.178669 20 C 4.356102 2.940346 3.441386 3.925036 2.393594 21 H 4.463453 3.177867 3.993571 4.837996 3.393789 22 H 6.598779 4.800364 5.323900 4.508856 3.279531 23 H 6.598941 5.324074 4.800491 3.740187 2.149577 11 12 13 14 15 11 H 0.000000 12 C 3.776251 0.000000 13 H 4.855677 1.090033 0.000000 14 C 2.210605 2.538257 3.518572 0.000000 15 H 2.507829 3.298737 4.184469 1.106609 0.000000 16 C 3.518559 1.512661 2.210609 1.543249 2.188800 17 H 4.184556 2.158919 2.507850 2.188799 2.310880 18 C 2.168868 2.393603 3.373450 2.523594 3.423079 19 H 2.487746 3.393796 4.289731 3.472190 4.315401 20 C 3.373440 1.424054 2.168871 2.913828 3.859356 21 H 4.289728 2.178693 2.487731 3.992197 4.943149 22 H 4.215205 2.149587 2.588933 2.178857 2.893661 23 H 2.588968 3.279688 4.215311 1.109267 1.762548 16 17 18 19 20 16 C 0.000000 17 H 1.106606 0.000000 18 C 2.913797 3.859414 0.000000 19 H 3.992171 4.943214 1.085603 0.000000 20 C 2.523571 3.423116 1.374913 2.153295 0.000000 21 H 3.472152 4.315416 2.153302 2.515188 1.085598 22 H 1.109266 1.762552 3.470325 4.480354 2.984962 23 H 2.178860 2.893535 2.985137 3.787262 3.470525 21 22 23 21 H 0.000000 22 H 3.787057 0.000000 23 H 4.480563 2.278927 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9634852 1.0897678 1.0012152 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5420909109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= -0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173232997172E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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=7.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.70D-08 Max=4.88D-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=9.69D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002321678 0.000000890 -0.001006897 2 6 0.030721553 -0.018567398 0.026385113 3 6 0.030724129 0.018558798 0.026395224 4 1 0.000030600 -0.000000022 -0.000044996 5 1 -0.003035747 -0.001939028 -0.002579462 6 1 0.000198569 0.000000191 -0.000147554 7 8 0.000150780 -0.001448765 -0.001979850 8 8 0.000147088 0.001449348 -0.001980492 9 1 -0.003038145 0.001939702 -0.002582250 10 6 -0.030320622 0.008579489 -0.030987824 11 1 -0.000032664 0.000207028 0.000163079 12 6 -0.030324581 -0.008574153 -0.030994580 13 1 -0.000031159 -0.000206679 0.000164077 14 6 0.001781211 -0.000214260 0.000293680 15 1 0.000748633 0.000140783 -0.000124910 16 6 0.001778600 0.000215656 0.000293478 17 1 0.000748244 -0.000140635 -0.000124887 18 6 -0.003406089 0.010451279 0.007912125 19 1 0.002461334 -0.000604447 0.000906756 20 6 -0.003405116 -0.010452822 0.007907276 21 1 0.002461050 0.000604984 0.000906578 22 1 -0.000339920 0.000227252 0.000613090 23 1 -0.000339425 -0.000227189 0.000613226 ------------------------------------------------------------------- Cartesian Forces: Max 0.030994580 RMS 0.010984156 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 = 0.006646031 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 = 0.77356 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362539 -0.000146 0.322370 2 6 0 -0.533963 -0.730214 -0.915712 3 6 0 -0.533980 0.730487 -0.915457 4 1 0 -2.199153 -0.000300 1.408189 5 1 0 -0.317203 1.382045 -1.748857 6 1 0 -3.408063 -0.000174 -0.011107 7 8 0 -1.711369 1.162490 -0.250345 8 8 0 -1.711206 -1.162551 -0.250666 9 1 0 -0.316929 -1.381590 -1.749160 10 6 0 0.979153 -1.342439 0.235092 11 1 0 0.872678 -2.426845 0.187163 12 6 0 0.978736 1.342374 0.235334 13 1 0 0.872147 2.426799 0.187765 14 6 0 2.121976 -0.771494 -0.578046 15 1 0 2.070543 -1.154358 -1.615317 16 6 0 2.121829 0.771901 -0.577802 17 1 0 2.070510 1.155082 -1.614958 18 6 0 0.632502 -0.683615 1.461918 19 1 0 0.222512 -1.261132 2.284194 20 6 0 0.632327 0.683193 1.462075 21 1 0 0.222223 1.260429 2.284484 22 1 0 3.086379 1.140946 -0.174865 23 1 0 3.086674 -1.140487 -0.175410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.325841 0.000000 3 C 2.325869 1.460701 0.000000 4 H 1.098042 2.950619 2.950624 0.000000 5 H 3.222396 2.280954 1.079850 3.926774 0.000000 6 H 1.097418 3.100277 3.100333 1.864366 3.805749 7 O 1.450430 2.326225 1.419593 2.083446 2.058505 8 O 1.450445 1.419543 2.326242 2.083439 3.265393 9 H 3.222444 1.079829 2.281018 3.926777 2.763636 10 C 3.602259 1.997170 2.812535 3.644053 3.611011 11 H 4.046453 2.464454 3.628113 4.100631 4.435272 12 C 3.601951 2.812256 1.996756 3.643809 2.370241 13 H 4.046155 3.627883 2.464095 4.100382 2.501313 14 C 4.638599 2.677636 3.069837 4.817886 3.458052 15 H 4.973837 2.729981 3.290287 5.357588 3.486044 16 C 4.638526 3.069815 2.677508 4.817815 2.773540 17 H 4.973904 3.290375 2.730010 5.357644 2.402210 18 C 3.276579 2.648762 3.002046 2.913431 3.934205 19 H 3.481569 3.330695 3.844033 2.867324 4.852131 20 C 3.276446 3.001970 2.648616 2.913305 3.420539 21 H 3.481370 3.843922 3.330511 2.867124 4.071070 22 H 5.589279 4.142097 3.718058 5.634302 3.757652 23 H 5.589462 3.718250 4.142143 5.634517 4.519433 6 7 8 9 10 6 H 0.000000 7 O 2.070698 0.000000 8 O 2.070708 2.325040 0.000000 9 H 3.805817 3.265463 2.058511 0.000000 10 C 4.594557 3.707994 2.739772 2.370362 0.000000 11 H 4.924712 4.444327 2.909741 2.501414 1.090675 12 C 4.594254 2.739508 3.707645 3.610671 2.684813 13 H 4.924423 2.909463 4.444026 4.435020 3.771053 14 C 5.612280 4.306067 3.866961 2.773443 1.514336 15 H 5.824153 4.640452 4.020444 2.401994 2.156506 16 C 5.612214 3.866937 4.305959 3.457910 2.537112 17 H 5.824235 4.020551 4.640484 3.486056 3.294140 18 C 4.354660 3.440012 2.941988 3.420470 1.435033 19 H 4.476549 4.004712 3.189749 4.071050 2.185849 20 C 4.354538 2.941941 3.439826 3.934011 2.393524 21 H 4.476364 3.189628 4.004494 4.851931 3.398216 22 H 6.595964 4.798390 5.322468 4.519303 3.282631 23 H 6.596128 5.322643 4.798521 3.757570 2.156604 11 12 13 14 15 11 H 0.000000 12 C 3.771019 0.000000 13 H 4.853644 1.090689 0.000000 14 C 2.210538 2.537129 3.518184 0.000000 15 H 2.510585 3.294028 4.184727 1.106870 0.000000 16 C 3.518171 1.514362 2.210540 1.543395 2.188502 17 H 4.184812 2.156531 2.510607 2.188500 2.309441 18 C 2.172910 2.393537 3.369803 2.527392 3.429131 19 H 2.485788 3.398226 4.291605 3.469888 4.316573 20 C 3.369793 1.435066 2.172911 2.915006 3.862046 21 H 4.291601 2.185874 2.485770 3.991472 4.945294 22 H 4.214341 2.156617 2.586067 2.179463 2.894002 23 H 2.586108 3.282790 4.214446 1.108563 1.762397 16 17 18 19 20 16 C 0.000000 17 H 1.106867 0.000000 18 C 2.914975 3.862103 0.000000 19 H 3.991447 4.945359 1.085244 0.000000 20 C 2.527367 3.429167 1.366808 2.150401 0.000000 21 H 3.469848 4.316586 2.150407 2.521561 1.085239 22 H 1.108562 1.762401 3.468370 4.474224 2.985211 23 H 2.179466 2.893877 2.985387 3.777251 3.468571 21 22 23 21 H 0.000000 22 H 3.777044 0.000000 23 H 4.474433 2.281433 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667969 1.0926837 1.0035413 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6916970598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250403366486E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003110925 0.000000803 -0.001268677 2 6 0.036728805 -0.020590170 0.031568925 3 6 0.036729254 0.020579909 0.031578019 4 1 0.000045043 -0.000000026 -0.000055163 5 1 -0.003345098 -0.002415062 -0.002668346 6 1 0.000263925 0.000000217 -0.000190604 7 8 0.000626646 -0.001818535 -0.002361876 8 8 0.000622192 0.001818941 -0.002362588 9 1 -0.003347767 0.002415683 -0.002671147 10 6 -0.037034477 0.010714949 -0.036074978 11 1 -0.000141121 0.000309103 0.000090381 12 6 -0.037035995 -0.010708478 -0.036080798 13 1 -0.000139288 -0.000308737 0.000091582 14 6 0.001676009 -0.000166556 0.000205404 15 1 0.000990819 0.000179521 -0.000156101 16 6 0.001672872 0.000168214 0.000205202 17 1 0.000990449 -0.000179268 -0.000156022 18 6 -0.003724186 0.009910149 0.008215504 19 1 0.003054138 -0.000770305 0.001065318 20 6 -0.003723811 -0.009911367 0.008209954 21 1 0.003053731 0.000771013 0.001065057 22 1 -0.000536851 0.000331299 0.000875449 23 1 -0.000536211 -0.000331297 0.000875506 ------------------------------------------------------------------- Cartesian Forces: Max 0.037035995 RMS 0.012957618 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 = 0.000015459 at pt 45 Maximum DWI gradient std dev = 0.004612263 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 = 1.03139 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361370 -0.000146 0.321907 2 6 0 -0.520904 -0.737228 -0.904430 3 6 0 -0.520921 0.737498 -0.904172 4 1 0 -2.198940 -0.000300 1.407950 5 1 0 -0.330584 1.371966 -1.759689 6 1 0 -3.406878 -0.000173 -0.011945 7 8 0 -1.711131 1.161991 -0.250973 8 8 0 -1.710970 -1.162052 -0.251295 9 1 0 -0.330322 -1.371508 -1.760004 10 6 0 0.965839 -1.338543 0.222408 11 1 0 0.871798 -2.425476 0.187265 12 6 0 0.965422 1.338481 0.222648 13 1 0 0.871274 2.425431 0.187871 14 6 0 2.122474 -0.771536 -0.577998 15 1 0 2.074950 -1.153600 -1.615980 16 6 0 2.122327 0.771943 -0.577754 17 1 0 2.074915 1.154326 -1.615620 18 6 0 0.631240 -0.680436 1.464623 19 1 0 0.235640 -1.264533 2.288730 20 6 0 0.631064 0.680014 1.464778 21 1 0 0.235350 1.263833 2.289020 22 1 0 3.083813 1.142472 -0.170811 23 1 0 3.084110 -1.142012 -0.171356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.331204 0.000000 3 C 2.331231 1.474727 0.000000 4 H 1.098122 2.950588 2.950593 0.000000 5 H 3.215560 2.283942 1.081983 3.925278 0.000000 6 H 1.097518 3.109442 3.109498 1.864194 3.794860 7 O 1.449677 2.334670 1.422485 2.083484 2.055778 8 O 1.449692 1.422434 2.334685 2.083477 3.256066 9 H 3.215609 1.081961 2.284006 3.925287 2.743474 10 C 3.587691 1.960038 2.790983 3.634863 3.599484 11 H 4.043974 2.445730 3.624266 4.098900 4.433612 12 C 3.587383 2.790706 1.959623 3.634620 2.368632 13 H 4.043683 3.624044 2.445380 4.098656 2.519374 14 C 4.637858 2.663678 3.061228 4.818030 3.465327 15 H 4.976625 2.723623 3.289600 5.361006 3.490807 16 C 4.637785 3.061206 2.663549 4.817959 2.788148 17 H 4.976690 3.289688 2.723650 5.361061 2.419618 18 C 3.274799 2.634970 2.991521 2.911308 3.941275 19 H 3.494500 3.323655 3.843844 2.881187 4.864302 20 C 3.274665 2.991446 2.634824 2.911182 3.435222 21 H 3.494299 3.843734 3.323469 2.880987 4.089501 22 H 5.585549 4.131035 3.700801 5.630798 3.772971 23 H 5.585734 3.700996 4.131081 5.631015 4.528027 6 7 8 9 10 6 H 0.000000 7 O 2.069617 0.000000 8 O 2.069627 2.324043 0.000000 9 H 3.794926 3.256137 2.055787 0.000000 10 C 4.578954 3.693634 2.724124 2.368772 0.000000 11 H 4.922281 4.442240 2.908481 2.519483 1.091559 12 C 4.578651 2.723859 3.693286 3.599153 2.677024 13 H 4.921998 2.908210 4.441946 4.433373 3.765321 14 C 5.611520 4.306043 3.867109 2.788067 1.516559 15 H 5.826986 4.643234 4.024379 2.419413 2.154995 16 C 5.611453 3.867082 4.305935 3.465196 2.536115 17 H 5.827066 4.024484 4.643266 3.490824 3.289802 18 C 4.353092 3.438679 2.943174 3.435171 1.445046 19 H 4.489951 4.015972 3.201800 4.089499 2.192796 20 C 4.352970 2.943125 3.438493 3.941094 2.393769 21 H 4.489764 3.201675 4.015754 4.864114 3.402479 22 H 6.592416 4.795654 5.320455 4.527907 3.285707 23 H 6.592582 5.320631 4.795788 3.772906 2.163503 11 12 13 14 15 11 H 0.000000 12 C 3.765287 0.000000 13 H 4.850907 1.091574 0.000000 14 C 2.210279 2.536134 3.517479 0.000000 15 H 2.513351 3.289692 4.184756 1.107085 0.000000 16 C 3.517466 1.516587 2.210280 1.543480 2.188122 17 H 4.184838 2.155022 2.513373 2.188120 2.307926 18 C 2.175931 2.393785 3.366619 2.530687 3.434864 19 H 2.483675 3.402493 4.293422 3.467177 4.317653 20 C 3.366609 1.445081 2.175930 2.916202 3.864972 21 H 4.293419 2.192822 2.483653 3.990458 4.947437 22 H 4.213250 2.163517 2.582628 2.180229 2.894523 23 H 2.582676 3.285867 4.213353 1.107860 1.762236 16 17 18 19 20 16 C 0.000000 17 H 1.107082 0.000000 18 C 2.916170 3.865029 0.000000 19 H 3.990433 4.947501 1.084814 0.000000 20 C 2.530662 3.434899 1.360450 2.148609 0.000000 21 H 3.467135 4.317662 2.148615 2.528366 1.084809 22 H 1.107858 1.762240 3.465941 4.467113 2.984123 23 H 2.180232 2.894398 2.984301 3.765742 3.466143 21 22 23 21 H 0.000000 22 H 3.765532 0.000000 23 H 4.467323 2.284484 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9704785 1.0958283 1.0059990 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8693453861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337334426425E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003835216 0.000000630 -0.001477262 2 6 0.040436060 -0.020819760 0.034863746 3 6 0.040432931 0.020807429 0.034870388 4 1 0.000061523 -0.000000018 -0.000063464 5 1 -0.003307005 -0.002754272 -0.002428741 6 1 0.000324559 0.000000226 -0.000226441 7 8 0.001316401 -0.002105217 -0.002595480 8 8 0.001311113 0.002105480 -0.002596038 9 1 -0.003309944 0.002754972 -0.002431444 10 6 -0.041696708 0.012347767 -0.038686712 11 1 -0.000304181 0.000422962 -0.000043154 12 6 -0.041694147 -0.012339899 -0.038690132 13 1 -0.000302144 -0.000422585 -0.000041855 14 6 0.001224828 -0.000087222 0.000056646 15 1 0.001210104 0.000197777 -0.000171107 16 6 0.001221305 0.000089048 0.000056454 17 1 0.001209696 -0.000197419 -0.000170968 18 6 -0.003718432 0.008409976 0.007614262 19 1 0.003491679 -0.000889948 0.001127698 20 6 -0.003718820 -0.008410637 0.007608395 21 1 0.003491130 0.000890803 0.001127381 22 1 -0.000757947 0.000427630 0.001148894 23 1 -0.000757216 -0.000427722 0.001148934 ------------------------------------------------------------------- Cartesian Forces: Max 0.041696708 RMS 0.014121152 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 = 0.000011433 at pt 45 Maximum DWI gradient std dev = 0.003375448 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 = 1.28922 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360049 -0.000145 0.321413 2 6 0 -0.507714 -0.743719 -0.892996 3 6 0 -0.507733 0.743985 -0.892736 4 1 0 -2.198673 -0.000300 1.407698 5 1 0 -0.342584 1.361391 -1.768554 6 1 0 -3.405543 -0.000172 -0.012859 7 8 0 -1.710724 1.161462 -0.251607 8 8 0 -1.710564 -1.161523 -0.251929 9 1 0 -0.342333 -1.360930 -1.768878 10 6 0 0.952086 -1.334428 0.209923 11 1 0 0.870287 -2.423750 0.186791 12 6 0 0.951671 1.334368 0.210162 13 1 0 0.869772 2.423707 0.187403 14 6 0 2.122760 -0.771549 -0.578003 15 1 0 2.079880 -1.152857 -1.616636 16 6 0 2.122611 0.771957 -0.577759 17 1 0 2.079844 1.153583 -1.616276 18 6 0 0.630087 -0.677989 1.466886 19 1 0 0.249423 -1.268111 2.293094 20 6 0 0.629911 0.677566 1.467039 21 1 0 0.249130 1.267415 2.293382 22 1 0 3.080546 1.144244 -0.165961 23 1 0 3.080846 -1.143786 -0.166507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.336415 0.000000 3 C 2.336442 1.487704 0.000000 4 H 1.098207 2.950459 2.950463 0.000000 5 H 3.208100 2.285904 1.084214 3.922734 0.000000 6 H 1.097631 3.118480 3.118534 1.864006 3.783918 7 O 1.448898 2.342719 1.425666 2.083525 2.052537 8 O 1.448913 1.425614 2.342733 2.083519 3.246015 9 H 3.208150 1.084191 2.285968 3.922747 2.722321 10 C 3.572531 1.922597 2.768886 3.625168 3.585802 11 H 4.040675 2.426382 3.619235 4.096613 4.429641 12 C 3.572225 2.768611 1.922185 3.624927 2.364560 13 H 4.040391 3.619021 2.426043 4.096374 2.534578 14 C 4.636766 2.649413 3.052113 4.817947 3.470557 15 H 4.979734 2.717847 3.289039 5.364792 3.494689 16 C 4.636691 3.052091 2.649284 4.817875 2.800466 17 H 4.979797 3.289125 2.717873 5.364846 2.436089 18 C 3.272995 2.620678 2.980681 2.909406 3.946293 19 H 3.507793 3.316536 3.843348 2.895590 4.874601 20 C 3.272861 2.980605 2.620531 2.909280 3.447089 21 H 3.507590 3.843238 3.316349 2.895389 4.105883 22 H 5.580971 4.119295 3.682954 5.626414 3.785930 23 H 5.581157 3.683151 4.119343 5.626633 4.534571 6 7 8 9 10 6 H 0.000000 7 O 2.068527 0.000000 8 O 2.068537 2.322985 0.000000 9 H 3.783982 3.246085 2.052548 0.000000 10 C 4.562762 3.678728 2.707934 2.364715 0.000000 11 H 4.918975 4.439320 2.906284 2.534695 1.092633 12 C 4.562461 2.707670 3.678382 3.585482 2.668797 13 H 4.918700 2.906020 4.439033 4.429414 3.759104 14 C 5.610397 4.305656 3.866883 2.800400 1.519256 15 H 5.830150 4.646295 4.028644 2.435896 2.154346 16 C 5.610329 3.866853 4.305548 3.470435 2.535238 17 H 5.830229 4.028746 4.646327 3.494711 3.285885 18 C 4.351481 3.437469 2.943939 3.447054 1.454150 19 H 4.503761 4.027469 3.214040 4.105899 2.199485 20 C 4.351358 2.943888 3.437284 3.946123 2.394214 21 H 4.503572 3.213911 4.027251 4.874421 3.406543 22 H 6.588055 4.792066 5.317771 4.534461 3.288685 23 H 6.588224 5.317947 4.792204 3.785882 2.170176 11 12 13 14 15 11 H 0.000000 12 C 3.759072 0.000000 13 H 4.847456 1.092650 0.000000 14 C 2.209834 2.535260 3.516459 0.000000 15 H 2.516075 3.285778 4.184582 1.107245 0.000000 16 C 3.516446 1.519286 2.209832 1.543506 2.187692 17 H 4.184661 2.154376 2.516097 2.187690 2.306440 18 C 2.178077 2.394233 3.363784 2.533456 3.440278 19 H 2.481428 3.406560 4.295146 3.463981 4.318546 20 C 3.363774 1.454186 2.178075 2.917316 3.868063 21 H 4.295144 2.199511 2.481402 3.989075 4.949505 22 H 4.211919 2.170190 2.578645 2.181146 2.895248 23 H 2.578701 3.288847 4.212019 1.107166 1.762070 16 17 18 19 20 16 C 0.000000 17 H 1.107242 0.000000 18 C 2.917285 3.868119 0.000000 19 H 3.989049 4.949567 1.084328 0.000000 20 C 2.533430 3.440310 1.355555 2.147742 0.000000 21 H 3.463938 4.318552 2.147747 2.535526 1.084323 22 H 1.107165 1.762074 3.462871 4.458886 2.981626 23 H 2.181149 2.895124 2.981805 3.752605 3.463074 21 22 23 21 H 0.000000 22 H 3.752393 0.000000 23 H 4.459098 2.288030 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745740 1.0992190 1.0086061 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0779018135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000063 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429636133942E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004484910 0.000000459 -0.001636263 2 6 0.042371137 -0.019986400 0.036733981 3 6 0.042363672 0.019971744 0.036737158 4 1 0.000080021 -0.000000001 -0.000070187 5 1 -0.003033122 -0.002960486 -0.002018137 6 1 0.000380101 0.000000224 -0.000256215 7 8 0.002150086 -0.002321175 -0.002716505 8 8 0.002144243 0.002321270 -0.002716863 9 1 -0.003036192 0.002961246 -0.002020575 10 6 -0.044690186 0.013489406 -0.039619035 11 1 -0.000496198 0.000530137 -0.000207246 12 6 -0.044682262 -0.013479860 -0.039618901 13 1 -0.000494045 -0.000529710 -0.000205910 14 6 0.000539598 0.000000370 -0.000099689 15 1 0.001398858 0.000195024 -0.000169537 16 6 0.000535906 0.000001556 -0.000099869 17 1 0.001398366 -0.000194569 -0.000169326 18 6 -0.003529717 0.006709951 0.006545521 19 1 0.003807155 -0.000968885 0.001118247 20 6 -0.003530799 -0.006709944 0.006539736 21 1 0.003806468 0.000969853 0.001117887 22 1 -0.000984380 0.000506881 0.001415818 23 1 -0.000983619 -0.000507092 0.001415908 ------------------------------------------------------------------- Cartesian Forces: Max 0.044690186 RMS 0.014710789 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 = 0.000008363 at pt 45 Maximum DWI gradient std dev = 0.002543688 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 = 1.54706 # 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 -2.358570 -0.000145 0.320887 2 6 0 -0.494460 -0.749696 -0.881437 3 6 0 -0.494482 0.749957 -0.881177 4 1 0 -2.198340 -0.000300 1.407430 5 1 0 -0.353010 1.350485 -1.775492 6 1 0 -3.404044 -0.000171 -0.013851 7 8 0 -1.710122 1.160903 -0.252243 8 8 0 -1.709963 -1.160965 -0.252565 9 1 0 -0.352771 -1.350022 -1.775826 10 6 0 0.937950 -1.330128 0.197641 11 1 0 0.868084 -2.421691 0.185708 12 6 0 0.937538 1.330072 0.197881 13 1 0 0.867576 2.421649 0.186324 14 6 0 2.122802 -0.771535 -0.578054 15 1 0 2.085328 -1.152176 -1.617247 16 6 0 2.122652 0.771943 -0.577810 17 1 0 2.085290 1.152905 -1.616886 18 6 0 0.629037 -0.676122 1.468725 19 1 0 0.263859 -1.271832 2.297219 20 6 0 0.628861 0.675699 1.468877 21 1 0 0.263564 1.271139 2.297505 22 1 0 3.076535 1.146230 -0.160272 23 1 0 3.076838 -1.145772 -0.160816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.341435 0.000000 3 C 2.341460 1.499653 0.000000 4 H 1.098294 2.950206 2.950209 0.000000 5 H 3.200200 2.286942 1.086485 3.919293 0.000000 6 H 1.097755 3.127327 3.127378 1.863804 3.773123 7 O 1.448101 2.350343 1.429061 2.083570 2.048898 8 O 1.448116 1.429010 2.350355 2.083564 3.235430 9 H 3.200250 1.086461 2.287004 3.919310 2.700506 10 C 3.556838 1.884969 2.746355 3.615017 3.570087 11 H 4.036515 2.406426 3.613056 4.093738 4.423424 12 C 3.556535 2.746085 1.884564 3.614779 2.357994 13 H 4.036238 3.612850 2.406100 4.093504 2.546753 14 C 4.635282 2.634878 3.042532 4.817594 3.473683 15 H 4.983149 2.712695 3.288667 5.368920 3.497692 16 C 4.635206 3.042508 2.634750 4.817521 2.810348 17 H 4.983210 3.288751 2.712722 5.368971 2.451428 18 C 3.271127 2.605940 2.969518 2.907671 3.949240 19 H 3.521393 3.309309 3.842513 2.910488 4.883036 20 C 3.270992 2.969440 2.605795 2.907544 3.456203 21 H 3.521189 3.842402 3.309121 2.910285 4.120166 22 H 5.575487 4.106899 3.664547 5.621078 3.796372 23 H 5.575676 3.664743 4.106950 5.621299 4.538980 6 7 8 9 10 6 H 0.000000 7 O 2.067437 0.000000 8 O 2.067447 2.321868 0.000000 9 H 3.773184 3.235499 2.048911 0.000000 10 C 4.546035 3.663321 2.691235 2.358161 0.000000 11 H 4.914739 4.435530 2.903074 2.546875 1.093861 12 C 4.545736 2.690973 3.662981 3.569778 2.660200 13 H 4.914471 2.902818 4.435251 4.423209 3.752455 14 C 5.608864 4.304856 3.866224 2.810296 1.522367 15 H 5.833627 4.649625 4.033196 2.451248 2.154520 16 C 5.608795 3.866192 4.304748 3.473571 2.534472 17 H 5.833703 4.033295 4.649657 3.497719 3.282430 18 C 4.349792 3.436286 2.944288 3.456182 1.462467 19 H 4.517929 4.039128 3.226401 4.120198 2.205907 20 C 4.349668 2.944235 3.436101 3.949080 2.394769 21 H 4.517737 3.226268 4.038910 4.882866 3.410399 22 H 6.582825 4.787563 5.314342 4.538879 3.291504 23 H 6.582996 5.314518 4.787705 3.796339 2.176538 11 12 13 14 15 11 H 0.000000 12 C 3.752425 0.000000 13 H 4.843340 1.093878 0.000000 14 C 2.209222 2.534497 3.515152 0.000000 15 H 2.518729 3.282326 4.184258 1.107345 0.000000 16 C 3.515139 1.522399 2.209219 1.543479 2.187249 17 H 4.184336 2.154553 2.518751 2.187247 2.305081 18 C 2.179516 2.394792 3.361196 2.535694 3.445379 19 H 2.479061 3.410420 4.296760 3.460225 4.319156 20 C 3.361186 1.462503 2.179511 2.918265 3.871250 21 H 4.296758 2.205933 2.479030 3.987246 4.951421 22 H 4.210346 2.176552 2.574164 2.182194 2.896194 23 H 2.574227 3.291667 4.210444 1.106492 1.761909 16 17 18 19 20 16 C 0.000000 17 H 1.107342 0.000000 18 C 2.918233 3.871305 0.000000 19 H 3.987219 4.951481 1.083802 0.000000 20 C 2.535666 3.445408 1.351821 2.147615 0.000000 21 H 3.460180 4.319158 2.147620 2.542971 1.083798 22 H 1.106491 1.761913 3.459023 4.449430 2.977689 23 H 2.182198 2.896070 2.977870 3.737737 3.459227 21 22 23 21 H 0.000000 22 H 3.737523 0.000000 23 H 4.449643 2.292003 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9790933 1.1028641 1.0113738 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3186698068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524180591248E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005056681 0.000000276 -0.001750161 2 6 0.042892750 -0.018556179 0.037474631 3 6 0.042880444 0.018539059 0.037473644 4 1 0.000100450 0.000000023 -0.000075622 5 1 -0.002615998 -0.003049753 -0.001544927 6 1 0.000430579 0.000000209 -0.000281064 7 8 0.003066934 -0.002474638 -0.002751630 8 8 0.003060785 0.002474498 -0.002751719 9 1 -0.002619029 0.003050516 -0.001546947 10 6 -0.046276977 0.014150732 -0.039365963 11 1 -0.000696616 0.000618143 -0.000377794 12 6 -0.046262713 -0.014139187 -0.039361381 13 1 -0.000694390 -0.000617632 -0.000376445 14 6 -0.000291542 0.000082885 -0.000231140 15 1 0.001552045 0.000173573 -0.000152093 16 6 -0.000295125 -0.000080899 -0.000231288 17 1 0.001551427 -0.000173032 -0.000151813 18 6 -0.003241859 0.005165998 0.005283584 19 1 0.004025811 -0.001013039 0.001056923 20 6 -0.003243438 -0.005165296 0.005278214 21 1 0.004024990 0.001014091 0.001056560 22 1 -0.001202963 0.000564261 0.001663113 23 1 -0.001202246 -0.000564612 0.001663318 ------------------------------------------------------------------- Cartesian Forces: Max 0.046276977 RMS 0.014867265 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 = 0.002017595 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 = 1.80490 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356923 -0.000145 0.320332 2 6 0 -0.481207 -0.755184 -0.869782 3 6 0 -0.481234 0.755439 -0.869523 4 1 0 -2.197927 -0.000300 1.407144 5 1 0 -0.361768 1.339381 -1.780640 6 1 0 -3.402366 -0.000170 -0.014930 7 8 0 -1.709301 1.160315 -0.252880 8 8 0 -1.709143 -1.160376 -0.253202 9 1 0 -0.361540 -1.338916 -1.780980 10 6 0 0.923490 -1.325687 0.185563 11 1 0 0.865144 -2.419341 0.184008 12 6 0 0.923083 1.325634 0.185805 13 1 0 0.864645 2.419301 0.184630 14 6 0 2.122571 -0.771497 -0.578139 15 1 0 2.091284 -1.151604 -1.617771 16 6 0 2.122420 0.771906 -0.577896 17 1 0 2.091243 1.152334 -1.617409 18 6 0 0.628085 -0.674698 1.470164 19 1 0 0.278978 -1.275669 2.301056 20 6 0 0.627908 0.674276 1.470313 21 1 0 0.278679 1.274981 2.301341 22 1 0 3.071743 1.148390 -0.153705 23 1 0 3.072048 -1.147933 -0.154249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346224 0.000000 3 C 2.346247 1.510623 0.000000 4 H 1.098381 2.949809 2.949812 0.000000 5 H 3.192030 2.287167 1.088759 3.915124 0.000000 6 H 1.097885 3.135919 3.135967 1.863590 3.762628 7 O 1.447292 2.357524 1.432593 2.083618 2.044984 8 O 1.447306 1.432543 2.357533 2.083612 3.224480 9 H 3.192080 1.088735 2.287226 3.915143 2.678297 10 C 3.540668 1.847267 2.723515 3.604463 3.552524 11 H 4.031477 2.385907 3.605813 4.090260 4.415104 12 C 3.540372 2.723251 1.846874 3.604230 2.349029 13 H 4.031208 3.605615 2.385595 4.090032 2.555896 14 C 4.633369 2.620111 3.032530 4.816929 3.474732 15 H 4.986847 2.708200 3.288546 5.373355 3.499857 16 C 4.633292 3.032503 2.619987 4.816854 2.817768 17 H 4.986906 3.288627 2.708227 5.373404 2.465542 18 C 3.269160 2.590821 2.958042 2.906050 3.950196 19 H 3.535280 3.301969 3.841340 2.925868 4.889712 20 C 3.269025 2.957962 2.590679 2.905923 3.462733 21 H 3.535073 3.841226 3.301783 2.925663 4.132420 22 H 5.569045 4.093875 3.645607 5.614727 3.804260 23 H 5.569235 3.645801 4.093929 5.614949 4.541253 6 7 8 9 10 6 H 0.000000 7 O 2.066354 0.000000 8 O 2.066363 2.320691 0.000000 9 H 3.762685 3.224547 2.044998 0.000000 10 C 4.528821 3.647468 2.674060 2.349205 0.000000 11 H 4.909542 4.430866 2.898810 2.556022 1.095210 12 C 4.528528 2.673802 3.647134 3.552228 2.651321 13 H 4.909282 2.898561 4.430595 4.414900 3.745450 14 C 5.606878 4.303596 3.865080 2.817729 1.525832 15 H 5.837387 4.653207 4.037991 2.465373 2.155473 16 C 5.606808 3.865046 4.303489 3.474628 2.533811 17 H 5.837461 4.038086 4.653238 3.499889 3.279473 18 C 4.347991 3.435044 2.944233 3.462727 1.470119 19 H 4.532436 4.050909 3.238850 4.132467 2.212060 20 C 4.347866 2.944177 3.434860 3.950045 2.395371 21 H 4.532242 3.238712 4.050690 4.889548 3.414055 22 H 6.576666 4.782087 5.310101 4.541161 3.294108 23 H 6.576839 5.310277 4.782232 3.804242 2.182515 11 12 13 14 15 11 H 0.000000 12 C 3.745423 0.000000 13 H 4.838642 1.095228 0.000000 14 C 2.208479 2.533839 3.513601 0.000000 15 H 2.521306 3.279373 4.183856 1.107382 0.000000 16 C 3.513587 1.525865 2.208473 1.543403 2.186824 17 H 4.183932 2.155507 2.521328 2.186822 2.303938 18 C 2.180406 2.395397 3.358778 2.537401 3.450179 19 H 2.476583 3.414079 4.298264 3.455834 4.319381 20 C 3.358768 1.470156 2.180399 2.918978 3.874477 21 H 4.298262 2.212084 2.476549 3.984899 4.953110 22 H 4.208542 2.182526 2.569235 2.183354 2.897371 23 H 2.569303 3.294271 4.208638 1.105845 1.761764 16 17 18 19 20 16 C 0.000000 17 H 1.107378 0.000000 18 C 2.918946 3.874530 0.000000 19 H 3.984872 4.953168 1.083247 0.000000 20 C 2.537372 3.450206 1.348974 2.148062 0.000000 21 H 3.455788 4.319379 2.148066 2.550650 1.083243 22 H 1.105844 1.761768 3.454282 4.438632 2.972297 23 H 2.183358 2.897249 2.972478 3.721032 3.454485 21 22 23 21 H 0.000000 22 H 3.720818 0.000000 23 H 4.438846 2.296323 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840228 1.1067682 1.0143094 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5920097598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618539641023E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005549260 0.000000081 -0.001823362 2 6 0.042212890 -0.016786244 0.037242967 3 6 0.042195490 0.016766633 0.037237322 4 1 0.000122593 0.000000052 -0.000079971 5 1 -0.002126435 -0.003041153 -0.001078079 6 1 0.000475917 0.000000179 -0.000301713 7 8 0.004014142 -0.002568880 -0.002718548 8 8 0.004007962 0.002568415 -0.002718316 9 1 -0.002129253 0.003041824 -0.001079561 10 6 -0.046607413 0.014338559 -0.038188550 11 1 -0.000889727 0.000678946 -0.000537364 12 6 -0.046586112 -0.014324729 -0.038178844 13 1 -0.000887448 -0.000678311 -0.000536005 14 6 -0.001201544 0.000153348 -0.000319916 15 1 0.001666345 0.000136837 -0.000120199 16 6 -0.001204702 -0.000151323 -0.000320003 17 1 0.001665565 -0.000136223 -0.000119855 18 6 -0.002896877 0.003890108 0.003982159 19 1 0.004163404 -0.001027472 0.000958996 20 6 -0.002898691 -0.003888714 0.003977541 21 1 0.004162461 0.001028574 0.000958673 22 1 -0.001404210 0.000597669 0.001881123 23 1 -0.001403616 -0.000598176 0.001881505 ------------------------------------------------------------------- Cartesian Forces: Max 0.046607413 RMS 0.014662212 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= -0.0010634061 Current lowest Hessian eigenvalue = 0.0005782224 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 = 0.001685941 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 = 2.06274 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355092 -0.000145 0.319745 2 6 0 -0.468015 -0.760210 -0.858060 3 6 0 -0.468048 0.760458 -0.857803 4 1 0 -2.197417 -0.000300 1.406837 5 1 0 -0.368840 1.328166 -1.784184 6 1 0 -3.400486 -0.000170 -0.016106 7 8 0 -1.708233 1.159697 -0.253518 8 8 0 -1.708077 -1.159758 -0.253840 9 1 0 -0.368621 -1.327698 -1.784529 10 6 0 0.908753 -1.321149 0.173691 11 1 0 0.861434 -2.416753 0.181704 12 6 0 0.908355 1.321101 0.173937 13 1 0 0.860944 2.416717 0.182331 14 6 0 2.122039 -0.771438 -0.578247 15 1 0 2.097743 -1.151180 -1.618169 16 6 0 2.121887 0.771848 -0.578003 17 1 0 2.097699 1.151914 -1.617805 18 6 0 0.627227 -0.673607 1.471226 19 1 0 0.294850 -1.279610 2.304572 20 6 0 0.627049 0.673186 1.471375 21 1 0 0.294547 1.278926 2.304857 22 1 0 3.066122 1.150684 -0.146215 23 1 0 3.066429 -1.150230 -0.146757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.350741 0.000000 3 C 2.350760 1.520668 0.000000 4 H 1.098467 2.949246 2.949248 0.000000 5 H 3.183729 2.286670 1.091016 3.910388 0.000000 6 H 1.098019 3.144190 3.144233 1.863368 3.752526 7 O 1.446475 2.364245 1.436179 2.083668 2.040905 8 O 1.446489 1.436132 2.364250 2.083662 3.213297 9 H 3.183777 1.090994 2.286724 3.910410 2.655865 10 C 3.524070 1.809601 2.700491 3.593548 3.533326 11 H 4.025554 2.364885 3.597607 4.086168 4.404851 12 C 3.523782 2.700235 1.809225 3.593322 2.337845 13 H 4.025294 3.597417 2.364591 4.085946 2.562127 14 C 4.630981 2.605149 3.022154 4.815902 3.473774 15 H 4.990804 2.704392 3.288739 5.378066 3.501250 16 C 4.630903 3.022123 2.605030 4.815827 2.822780 17 H 4.990860 3.288817 2.704422 5.378111 2.478419 18 C 3.267060 2.575389 2.946278 2.904497 3.949297 19 H 3.549473 3.294538 3.839859 2.941762 4.894785 20 C 3.266924 2.946194 2.575253 2.904369 3.466910 21 H 3.549264 3.839742 3.294356 2.941555 4.142797 22 H 5.561572 4.080241 3.626154 5.607279 3.809647 23 H 5.561763 3.626343 4.080300 5.607502 4.541442 6 7 8 9 10 6 H 0.000000 7 O 2.065278 0.000000 8 O 2.065287 2.319456 0.000000 9 H 3.752580 3.213362 2.040920 0.000000 10 C 4.511158 3.631216 2.656432 2.338024 0.000000 11 H 4.903363 4.425337 2.893462 2.562255 1.096655 12 C 4.510874 2.656182 3.630892 3.533044 2.642251 13 H 4.903111 2.893222 4.425075 4.404658 3.738182 14 C 5.604385 4.301827 3.863395 2.822753 1.529593 15 H 5.841400 4.657025 4.042986 2.478263 2.157162 16 C 5.604314 3.863359 4.301722 3.473677 2.533254 17 H 5.841470 4.043075 4.657055 3.501287 3.277055 18 C 4.346049 3.433675 2.943780 3.466914 1.477216 19 H 4.547309 4.062806 3.251393 4.142857 2.217940 20 C 4.345923 2.943721 3.433492 3.949153 2.395978 21 H 4.547111 3.251250 4.062588 4.894626 3.417530 22 H 6.569506 4.775569 5.304970 4.541356 3.296443 23 H 6.569680 5.305145 4.775717 3.809641 2.188028 11 12 13 14 15 11 H 0.000000 12 C 3.738157 0.000000 13 H 4.833470 1.096673 0.000000 14 C 2.207648 2.533285 3.511862 0.000000 15 H 2.523822 3.276960 4.183463 1.107354 0.000000 16 C 3.511847 1.529625 2.207641 1.543286 2.186450 17 H 4.183535 2.157198 2.523842 2.186449 2.303094 18 C 2.180889 2.396008 3.356483 2.538577 3.454686 19 H 2.474001 3.417557 4.299675 3.450725 4.319122 20 C 3.356473 1.477251 2.180881 2.919397 3.877697 21 H 4.299673 2.217962 2.473962 3.981960 4.954499 22 H 4.206517 2.188035 2.563901 2.184605 2.898790 23 H 2.563975 3.296606 4.206611 1.105233 1.761649 16 17 18 19 20 16 C 0.000000 17 H 1.107350 0.000000 18 C 2.919365 3.877748 0.000000 19 H 3.981932 4.954555 1.082672 0.000000 20 C 2.538548 3.454710 1.346793 2.148950 0.000000 21 H 3.450678 4.319116 2.148954 2.558537 1.082669 22 H 1.105232 1.761653 3.448531 4.426357 2.965413 23 H 2.184609 2.898670 2.965594 3.702351 3.448735 21 22 23 21 H 0.000000 22 H 3.702138 0.000000 23 H 4.426572 2.300914 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893356 1.1109374 1.0174210 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8979569392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710615043477E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-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 0.005960021 -0.000000140 -0.001859035 2 6 0.040439086 -0.014805291 0.036100700 3 6 0.040416604 0.014783300 0.036090132 4 1 0.000146177 0.000000085 -0.000083344 5 1 -0.001617194 -0.002952543 -0.000659762 6 1 0.000515714 0.000000136 -0.000318375 7 8 0.004943145 -0.002603260 -0.002628125 8 8 0.004937194 0.002602351 -0.002627504 9 1 -0.001619653 0.002953022 -0.000660629 10 6 -0.045747255 0.014050178 -0.036203827 11 1 -0.001063203 0.000707090 -0.000673557 12 6 -0.045718561 -0.014033864 -0.036188590 13 1 -0.001060875 -0.000706301 -0.000672179 14 6 -0.002137660 0.000207917 -0.000355643 15 1 0.001739113 0.000088422 -0.000075591 16 6 -0.002140055 -0.000205855 -0.000355627 17 1 0.001738146 -0.000087751 -0.000075194 18 6 -0.002512089 0.002881810 0.002726540 19 1 0.004228081 -0.001015815 0.000836214 20 6 -0.002513854 -0.002879743 0.002723001 21 1 0.004227035 0.001016929 0.000835985 22 1 -0.001580151 0.000606156 0.002061894 23 1 -0.001579768 -0.000606832 0.002062515 ------------------------------------------------------------------- Cartesian Forces: Max 0.045747255 RMS 0.014124878 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 = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001487398 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 = 2.32059 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353048 -0.000145 0.319125 2 6 0 -0.454948 -0.764794 -0.846302 3 6 0 -0.454990 0.765035 -0.846050 4 1 0 -2.196786 -0.000299 1.406504 5 1 0 -0.374261 1.316872 -1.786342 6 1 0 -3.398369 -0.000169 -0.017396 7 8 0 -1.706889 1.159049 -0.254158 8 8 0 -1.706734 -1.159110 -0.254479 9 1 0 -0.374051 -1.316403 -1.786689 10 6 0 0.893782 -1.316568 0.162034 11 1 0 0.856912 -2.413991 0.178809 12 6 0 0.893395 1.316526 0.162286 13 1 0 0.856431 2.413958 0.179442 14 6 0 2.121169 -0.771361 -0.578361 15 1 0 2.104718 -1.150948 -1.618391 16 6 0 2.121017 0.771771 -0.578117 17 1 0 2.104669 1.151685 -1.618026 18 6 0 0.626461 -0.672765 1.471935 19 1 0 0.311607 -1.283655 2.307748 20 6 0 0.626284 0.672344 1.472082 21 1 0 0.311299 1.282975 2.308032 22 1 0 3.059601 1.153075 -0.137726 23 1 0 3.059909 -1.152625 -0.138264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.354930 0.000000 3 C 2.354944 1.529830 0.000000 4 H 1.098550 2.948490 2.948490 0.000000 5 H 3.175394 2.285502 1.093247 3.905228 0.000000 6 H 1.098154 3.152057 3.152092 1.863141 3.742859 7 O 1.445651 2.370477 1.439734 2.083719 2.036760 8 O 1.445664 1.439690 2.370476 2.083713 3.201964 9 H 3.175440 1.093226 2.285550 3.905250 2.633275 10 C 3.507072 1.772081 2.677403 3.582302 3.512706 11 H 4.018729 2.343433 3.588541 4.081448 4.392829 12 C 3.506796 2.677158 1.771729 3.582084 2.324673 13 H 4.018478 3.588361 2.343161 4.081232 2.565639 14 C 4.628054 2.590023 3.011439 4.814454 3.470894 15 H 4.994997 2.701319 3.289317 5.383022 3.501954 16 C 4.627976 3.011404 2.589912 4.814378 2.825482 17 H 4.995049 3.289391 2.701351 5.383063 2.490123 18 C 3.264792 2.559715 2.934256 2.902967 3.946703 19 H 3.564043 3.287074 3.838130 2.958256 4.898441 20 C 3.264655 2.934167 2.559586 2.902839 3.468982 21 H 3.563832 3.838010 3.286897 2.958046 4.151510 22 H 5.552963 4.066000 3.606195 5.598618 3.812633 23 H 5.553154 3.606377 4.066066 5.598840 4.539614 6 7 8 9 10 6 H 0.000000 7 O 2.064206 0.000000 8 O 2.064214 2.318159 0.000000 9 H 3.742909 3.202026 2.036775 0.000000 10 C 4.493068 3.614607 2.638364 2.324849 0.000000 11 H 4.896166 4.418953 2.886996 2.565766 1.098171 12 C 4.492795 2.638124 3.614296 3.512440 2.633093 13 H 4.895924 2.886765 4.418701 4.392647 3.730753 14 C 5.601314 4.299490 3.861100 2.825465 1.533595 15 H 5.845634 4.661069 4.048146 2.489979 2.159562 16 C 5.601242 3.861061 4.299386 3.470804 2.532802 17 H 5.845700 4.048230 4.661097 3.501993 3.275229 18 C 4.343932 3.432122 2.942930 3.468995 1.483841 19 H 4.562625 4.074860 3.264080 4.151580 2.223534 20 C 4.343806 2.942869 3.431940 3.946565 2.396571 21 H 4.562424 3.263933 4.074641 4.898287 3.420850 22 H 6.561236 4.767915 5.298847 4.539534 3.298448 23 H 6.561411 5.299021 4.768064 3.812638 2.192980 11 12 13 14 15 11 H 0.000000 12 C 3.730731 0.000000 13 H 4.827949 1.098189 0.000000 14 C 2.206782 2.532836 3.509998 0.000000 15 H 2.526307 3.275140 4.183178 1.107258 0.000000 16 C 3.509983 1.533626 2.206774 1.543133 2.186158 17 H 4.183247 2.159599 2.526326 2.186157 2.302633 18 C 2.181089 2.396604 3.354293 2.539210 3.458904 19 H 2.471315 3.420880 4.301030 3.444791 4.318267 20 C 3.354282 1.483875 2.181079 2.919467 3.880875 21 H 4.301027 2.223552 2.471272 3.978340 4.955515 22 H 4.204283 2.192982 2.558198 2.185925 2.900465 23 H 2.558276 3.298608 4.204374 1.104662 1.761581 16 17 18 19 20 16 C 0.000000 17 H 1.107254 0.000000 18 C 2.919434 3.880924 0.000000 19 H 3.978311 4.955568 1.082083 0.000000 20 C 2.539179 3.458925 1.345109 2.150184 0.000000 21 H 3.444744 4.318257 2.150187 2.566630 1.082080 22 H 1.104662 1.761586 3.441637 4.412422 2.956961 23 H 2.185930 2.900348 2.957140 3.681482 3.441839 21 22 23 21 H 0.000000 22 H 3.681272 0.000000 23 H 4.412637 2.305700 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949978 1.1153842 1.0207202 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2366929412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798412528265E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 0.006282151 -0.000000405 -0.001858195 2 6 0.037607305 -0.012668740 0.034044554 3 6 0.037580158 0.012644676 0.034029129 4 1 0.000170961 0.000000120 -0.000085722 5 1 -0.001127178 -0.002798285 -0.000315004 6 1 0.000549056 0.000000080 -0.000330666 7 8 0.005805579 -0.002573639 -0.002486203 8 8 0.005800094 0.002572160 -0.002485119 9 1 -0.001129178 0.002798484 -0.000315233 10 6 -0.043700669 0.013271650 -0.033444812 11 1 -0.001206672 0.000698655 -0.000777283 12 6 -0.043664733 -0.013252827 -0.033424045 13 1 -0.001204291 -0.000697692 -0.000775871 14 6 -0.003054883 0.000243711 -0.000330216 15 1 0.001767383 0.000031810 -0.000019945 16 6 -0.003056165 -0.000241597 -0.000330041 17 1 0.001766214 -0.000031105 -0.000019514 18 6 -0.002090370 0.002099776 0.001567273 19 1 0.004221944 -0.000979772 0.000697919 20 6 -0.002091784 -0.002097063 0.001565127 21 1 0.004220824 0.000980857 0.000697848 22 1 -0.001722913 0.000588886 0.002197553 23 1 -0.001722831 -0.000589739 0.002198465 ------------------------------------------------------------------- Cartesian Forces: Max 0.043700669 RMS 0.013258945 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 = 0.001401581 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 = 2.57844 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350750 -0.000146 0.318464 2 6 0 -0.442079 -0.768942 -0.834549 3 6 0 -0.442131 0.769174 -0.834303 4 1 0 -2.195998 -0.000299 1.406138 5 1 0 -0.378096 1.305474 -1.787344 6 1 0 -3.395963 -0.000169 -0.018828 7 8 0 -1.705222 1.158368 -0.254802 8 8 0 -1.705069 -1.158430 -0.255123 9 1 0 -0.377894 -1.305005 -1.787691 10 6 0 0.878607 -1.312002 0.150608 11 1 0 0.851508 -2.411127 0.175331 12 6 0 0.878234 1.311967 0.150869 13 1 0 0.851037 2.411098 0.175969 14 6 0 2.119911 -0.771269 -0.578462 15 1 0 2.112249 -1.150955 -1.618379 16 6 0 2.119758 0.771680 -0.578219 17 1 0 2.112195 1.151694 -1.618012 18 6 0 0.625797 -0.672108 1.472301 19 1 0 0.329467 -1.287814 2.310573 20 6 0 0.625619 0.671688 1.472448 21 1 0 0.329155 1.287139 2.310857 22 1 0 3.052066 1.155523 -0.128109 23 1 0 3.052374 -1.155076 -0.128643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358710 0.000000 3 C 2.358718 1.538116 0.000000 4 H 1.098628 2.947494 2.947493 0.000000 5 H 3.167085 2.283662 1.095447 3.899761 0.000000 6 H 1.098288 3.159405 3.159432 1.862913 3.733614 7 O 1.444816 2.376165 1.443154 2.083769 2.032631 8 O 1.444829 1.443114 2.376156 2.083763 3.190514 9 H 3.167129 1.095428 2.283701 3.899783 2.610478 10 C 3.489684 1.734838 2.654373 3.570731 3.490865 11 H 4.010957 2.321636 3.578711 4.076061 4.379171 12 C 3.489422 2.654140 1.734518 3.570524 2.309778 13 H 4.010716 3.578541 2.321390 4.075852 2.566666 14 C 4.624491 2.574758 3.000413 4.812495 3.466164 15 H 4.999409 2.699059 3.290369 5.388201 3.502058 16 C 4.624413 3.000372 2.574658 4.812419 2.825986 17 H 4.999456 3.290437 2.699093 5.388237 2.500775 18 C 3.262316 2.543874 2.922017 2.901419 3.942577 19 H 3.579127 3.279681 3.836249 2.975512 4.900889 20 C 3.262179 2.921922 2.543756 2.901290 3.469203 21 H 3.578914 3.836124 3.279513 2.975300 4.158821 22 H 5.543051 4.051133 3.585720 5.588561 3.813340 23 H 5.543241 3.585890 4.051205 5.588781 4.535827 6 7 8 9 10 6 H 0.000000 7 O 2.063128 0.000000 8 O 2.063135 2.316799 0.000000 9 H 3.733660 3.190573 2.032644 0.000000 10 C 4.474547 3.597675 2.619845 2.309946 0.000000 11 H 4.887886 4.411709 2.879345 2.566786 1.099736 12 C 4.474289 2.619620 3.597381 3.490618 2.623970 13 H 4.887655 2.879125 4.411468 4.379001 3.723289 14 C 5.597558 4.296499 3.858097 2.825975 1.537781 15 H 5.850066 4.665341 4.053448 2.500642 2.162666 16 C 5.597486 3.858057 4.296396 3.466080 2.532464 17 H 5.850127 4.053525 4.665367 3.502100 3.274073 18 C 4.341604 3.430332 2.941673 3.469222 1.490051 19 H 4.578534 4.087165 3.277022 4.158897 2.228809 20 C 4.341477 2.941610 3.430152 3.942443 2.397142 21 H 4.578329 3.276870 4.086946 4.900737 3.424048 22 H 6.551690 4.758976 5.291583 4.535751 3.300043 23 H 6.551864 5.291754 4.759125 3.813353 2.197241 11 12 13 14 15 11 H 0.000000 12 C 3.723270 0.000000 13 H 4.822225 1.099754 0.000000 14 C 2.205943 2.532501 3.508086 0.000000 15 H 2.528813 3.273991 4.183129 1.107090 0.000000 16 C 3.508070 1.537811 2.205934 1.542949 2.185982 17 H 4.183193 2.162704 2.528831 2.185981 2.302649 18 C 2.181116 2.397178 3.352218 2.539260 3.462823 19 H 2.468525 3.424081 4.302386 3.437882 4.316678 20 C 3.352206 1.490082 2.181105 2.919121 3.883981 21 H 4.302382 2.228823 2.468479 3.973917 4.956069 22 H 4.201847 2.197237 2.552148 2.187295 2.902414 23 H 2.552229 3.300199 4.201937 1.104144 1.761581 16 17 18 19 20 16 C 0.000000 17 H 1.107085 0.000000 18 C 2.919088 3.884027 0.000000 19 H 3.973887 4.956118 1.081483 0.000000 20 C 2.539229 3.462840 1.343795 2.151699 0.000000 21 H 3.437836 4.316664 2.151701 2.574953 1.081481 22 H 1.104143 1.761586 3.433413 4.396545 2.946782 23 H 2.187300 2.902301 2.946957 3.658089 3.433613 21 22 23 21 H 0.000000 22 H 3.657884 0.000000 23 H 4.396759 2.310600 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009715 1.1201330 1.0242271 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6089900887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879909275819E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 0.006501545 -0.000000721 -0.001818736 2 6 0.033708518 -0.010394002 0.031027161 3 6 0.033677785 0.010368499 0.031007466 4 1 0.000196790 0.000000156 -0.000086896 5 1 -0.000685053 -0.002587902 -0.000058239 6 1 0.000574267 0.000000012 -0.000337458 7 8 0.006547960 -0.002471777 -0.002294467 8 8 0.006543156 0.002469578 -0.002292840 9 1 -0.000686538 0.002587738 -0.000057851 10 6 -0.040429626 0.011980268 -0.029898769 11 1 -0.001310502 0.000650544 -0.000841138 12 6 -0.040387349 -0.011959214 -0.029873023 13 1 -0.001308077 -0.000649407 -0.000839686 14 6 -0.003910329 0.000257389 -0.000234195 15 1 0.001747033 -0.000029585 0.000045160 16 6 -0.003910161 -0.000255197 -0.000233810 17 1 0.001745663 0.000030300 0.000045600 18 6 -0.001624974 0.001494459 0.000539747 19 1 0.004141495 -0.000918814 0.000551916 20 6 -0.001625736 -0.001491114 0.000539292 21 1 0.004140345 0.000919820 0.000552060 22 1 -0.001822950 0.000544498 0.002278731 23 1 -0.001823261 -0.000545529 0.002279978 ------------------------------------------------------------------- Cartesian Forces: Max 0.040429626 RMS 0.012053451 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 = 0.001440263 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83628 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348124 -0.000146 0.317752 2 6 0 -0.429508 -0.772631 -0.822859 3 6 0 -0.429572 0.772852 -0.822622 4 1 0 -2.194992 -0.000298 1.405729 5 1 0 -0.380421 1.293883 -1.787436 6 1 0 -3.393186 -0.000169 -0.020439 7 8 0 -1.703167 1.157653 -0.255454 8 8 0 -1.703015 -1.157716 -0.255775 9 1 0 -0.380224 -1.293416 -1.787780 10 6 0 0.863250 -1.307535 0.139451 11 1 0 0.845103 -2.408253 0.171258 12 6 0 0.862894 1.307509 0.139723 13 1 0 0.844644 2.408230 0.171903 14 6 0 2.118183 -0.771166 -0.578520 15 1 0 2.120420 -1.151264 -1.618048 16 6 0 2.118031 0.771578 -0.578276 17 1 0 2.120359 1.152006 -1.617678 18 6 0 0.625255 -0.671591 1.472326 19 1 0 0.348793 -1.292113 2.313050 20 6 0 0.625077 0.671172 1.472474 21 1 0 0.348475 1.291442 2.313336 22 1 0 3.043335 1.157976 -0.117145 23 1 0 3.043640 -1.157535 -0.117672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361952 0.000000 3 C 2.361953 1.545483 0.000000 4 H 1.098701 2.946191 2.946187 0.000000 5 H 3.158827 2.281074 1.097613 3.894082 0.000000 6 H 1.098421 3.166065 3.166081 1.862693 3.724729 7 O 1.443965 2.381209 1.446304 2.083812 2.028592 8 O 1.443976 1.446270 2.381190 2.083807 3.178928 9 H 3.158868 1.097597 2.281103 3.894104 2.587299 10 C 3.471885 1.698053 2.631537 3.558817 3.467995 11 H 4.002142 2.299600 3.568196 4.069932 4.363966 12 C 3.471642 2.631321 1.697774 3.558624 2.293460 13 H 4.001914 3.568038 2.299384 4.069732 2.565456 14 C 4.620138 2.559381 2.989086 4.809882 3.459614 15 H 5.004026 2.697743 3.292018 5.393582 3.501663 16 C 4.620061 2.989039 2.559295 4.809806 2.824382 17 H 5.004067 3.292079 2.697781 5.393612 2.510547 18 C 3.259581 2.527966 2.909616 2.899804 3.937070 19 H 3.594963 3.272544 3.834368 2.993804 4.902358 20 C 3.259444 2.909514 2.527862 2.899675 3.467824 21 H 3.594747 3.834237 3.272388 2.993588 4.165048 22 H 5.531565 4.035581 3.564702 5.576810 3.811882 23 H 5.531751 3.564856 4.035660 5.577026 4.530095 6 7 8 9 10 6 H 0.000000 7 O 2.062026 0.000000 8 O 2.062032 2.315369 0.000000 9 H 3.724772 3.178985 2.028604 0.000000 10 C 4.455561 3.580447 2.600839 2.293610 0.000000 11 H 4.878392 4.403572 2.870384 2.565564 1.101327 12 C 4.455322 2.600633 3.580174 3.467769 2.615044 13 H 4.878175 2.870177 4.403345 4.363811 3.715954 14 C 5.592950 4.292719 3.854237 2.824375 1.542087 15 H 5.854675 4.669858 4.058877 2.510426 2.166494 16 C 5.592879 3.854195 4.292619 3.459534 2.532255 17 H 5.854730 4.058945 4.669881 3.501705 3.273709 18 C 4.339013 3.428252 2.939982 3.467846 1.495869 19 H 4.595291 4.099891 3.290416 4.165127 2.233705 20 C 4.338886 2.939918 3.428074 3.936940 2.397699 21 H 4.595084 3.290261 4.099673 4.902209 3.427164 22 H 6.540601 4.748517 5.282943 4.530022 3.301114 23 H 6.540771 5.283111 4.748664 3.811899 2.200617 11 12 13 14 15 11 H 0.000000 12 C 3.715938 0.000000 13 H 4.816484 1.101343 0.000000 14 C 2.205211 2.532294 3.506223 0.000000 15 H 2.531416 3.273636 4.183483 1.106841 0.000000 16 C 3.506205 1.542113 2.205202 1.542744 2.185967 17 H 4.183541 2.166531 2.531432 2.185966 2.303270 18 C 2.181080 2.397736 3.350303 2.538645 3.466412 19 H 2.465637 3.427198 4.303826 3.429768 4.314166 20 C 3.350289 1.495896 2.181069 2.918267 3.886984 21 H 4.303822 2.233714 2.465589 3.968507 4.956044 22 H 4.199213 2.200605 2.545767 2.188690 2.904664 23 H 2.545849 3.301264 4.199300 1.103690 1.761676 16 17 18 19 20 16 C 0.000000 17 H 1.106837 0.000000 18 C 2.918233 3.887026 0.000000 19 H 3.968475 4.956087 1.080878 0.000000 20 C 2.538615 3.466426 1.342763 2.153461 0.000000 21 H 3.429724 4.314149 2.153463 2.583556 1.080876 22 H 1.103691 1.761681 3.423571 4.378281 2.934593 23 H 2.188695 2.904556 2.934761 3.631629 3.423767 21 22 23 21 H 0.000000 22 H 3.631434 0.000000 23 H 4.378493 2.315511 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072136 1.1252283 1.0279763 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0166850986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952986661424E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006592199 -0.000001102 -0.001733949 2 6 0.028717767 -0.007987388 0.026975284 3 6 0.028685492 0.007961549 0.026952677 4 1 0.000223600 0.000000189 -0.000086424 5 1 -0.000312548 -0.002324982 0.000102690 6 1 0.000588470 -0.000000066 -0.000336533 7 8 0.007103721 -0.002283592 -0.002050759 8 8 0.007099754 0.002280527 -0.002048503 9 1 -0.000313524 0.002324411 0.000103604 10 6 -0.035875474 0.010152000 -0.025537417 11 1 -0.001364510 0.000560475 -0.000858009 12 6 -0.035828876 -0.010129458 -0.025508074 13 1 -0.001362062 -0.000559198 -0.000856523 14 6 -0.004656472 0.000243877 -0.000053750 15 1 0.001671764 -0.000092056 0.000118149 16 6 -0.004654565 -0.000241576 -0.000053107 17 1 0.001670221 0.000092753 0.000118567 18 6 -0.001101216 0.001020748 -0.000323483 19 1 0.003976845 -0.000829624 0.000405325 20 6 -0.001101020 -0.001016791 -0.000322011 21 1 0.003975725 0.000830501 0.000405744 22 1 -0.001867253 0.000470579 0.002292449 23 1 -0.001868040 -0.000471776 0.002294054 ------------------------------------------------------------------- Cartesian Forces: Max 0.035875474 RMS 0.010492715 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 = 0.001655543 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 = 3.09412 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345049 -0.000147 0.316973 2 6 0 -0.417393 -0.775796 -0.811343 3 6 0 -0.417473 0.776005 -0.811117 4 1 0 -2.193662 -0.000297 1.405260 5 1 0 -0.381296 1.281940 -1.786902 6 1 0 -3.389901 -0.000170 -0.022289 7 8 0 -1.700613 1.156902 -0.256121 8 8 0 -1.700462 -1.156966 -0.256440 9 1 0 -0.381103 -1.281477 -1.787240 10 6 0 0.847725 -1.303293 0.128635 11 1 0 0.837476 -2.405503 0.166551 12 6 0 0.847392 1.303278 0.128921 13 1 0 0.837031 2.405488 0.167205 14 6 0 2.115846 -0.771059 -0.578477 15 1 0 2.129380 -1.151974 -1.617254 16 6 0 2.115695 0.771472 -0.578233 17 1 0 2.129310 1.152720 -1.616882 18 6 0 0.624888 -0.671184 1.471993 19 1 0 0.370190 -1.296584 2.315199 20 6 0 0.624710 0.670768 1.472141 21 1 0 0.369867 1.295917 2.315487 22 1 0 3.033107 1.160350 -0.104459 23 1 0 3.033407 -1.159915 -0.104976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.364442 0.000000 3 C 2.364434 1.551801 0.000000 4 H 1.098766 2.944462 2.944455 0.000000 5 H 3.150613 2.277563 1.099743 3.888277 0.000000 6 H 1.098551 3.171751 3.171754 1.862494 3.716096 7 O 1.443086 2.385423 1.448983 2.083841 2.024727 8 O 1.443096 1.448956 2.385394 2.083838 3.167140 9 H 3.150651 1.099730 2.277581 3.888297 2.563417 10 C 3.453617 1.662028 2.609088 3.546492 3.444300 11 H 3.992096 2.277481 3.557067 4.062908 4.347254 12 C 3.453398 2.608893 1.661797 3.546316 2.276072 13 H 3.991884 3.556923 2.277303 4.062718 2.562267 14 C 4.614729 2.543924 2.977454 4.806365 3.451204 15 H 5.008838 2.697602 3.294453 5.399134 3.500887 16 C 4.614653 2.977400 2.543854 4.806290 2.820713 17 H 5.008871 3.294505 2.697643 5.399156 2.519672 18 C 3.256514 2.512154 2.897147 2.898063 3.930330 19 H 3.611950 3.266002 3.832739 3.013584 4.903136 20 C 3.256380 2.897037 2.512068 2.897934 3.465103 21 H 3.611732 3.832602 3.265863 3.013364 4.170616 22 H 5.518054 4.019241 3.543104 5.562865 3.808352 23 H 5.518233 3.543236 4.019328 5.563073 4.522358 6 7 8 9 10 6 H 0.000000 7 O 2.060871 0.000000 8 O 2.060876 2.313869 0.000000 9 H 3.716136 3.167195 2.024737 0.000000 10 C 4.436032 3.562951 2.581269 2.276197 0.000000 11 H 4.867444 4.394460 2.859877 2.562357 1.102910 12 C 4.435819 2.581087 3.562705 3.444101 2.606571 13 H 4.867243 2.859686 4.394249 4.347116 3.708997 14 C 5.587205 4.287925 3.849265 2.820707 1.546419 15 H 5.859439 4.674659 4.064422 2.519562 2.171097 16 C 5.587136 3.849223 4.287829 3.451130 2.532204 17 H 5.859486 4.064480 4.674677 3.500930 3.274338 18 C 4.336089 3.425818 2.937808 3.465123 1.501276 19 H 4.613331 4.113332 3.304606 4.170693 2.238112 20 C 4.335963 2.937744 3.425643 3.930202 2.398262 21 H 4.613122 3.304448 4.113114 4.902988 3.430243 22 H 6.527526 4.736150 5.272545 4.522290 3.301479 23 H 6.527690 5.272706 4.736292 3.808368 2.202802 11 12 13 14 15 11 H 0.000000 12 C 3.708985 0.000000 13 H 4.810991 1.102923 0.000000 14 C 2.204700 2.532244 3.504548 0.000000 15 H 2.534228 3.274276 4.184494 1.106497 0.000000 16 C 3.504528 1.546440 2.204692 1.542531 2.186183 17 H 4.184545 2.171131 2.534241 2.186182 2.304694 18 C 2.181109 2.398302 3.348640 2.537195 3.469597 19 H 2.462671 3.430279 4.305480 3.420066 4.310434 20 C 3.348623 1.501298 2.181099 2.916743 3.889831 21 H 4.305473 2.238114 2.462622 3.961800 4.955251 22 H 4.196373 2.202781 2.539079 2.190069 2.907252 23 H 2.539159 3.301619 4.196457 1.103327 1.761906 16 17 18 19 20 16 C 0.000000 17 H 1.106493 0.000000 18 C 2.916709 3.889867 0.000000 19 H 3.961766 4.955286 1.080274 0.000000 20 C 2.537166 3.469606 1.341952 2.155458 0.000000 21 H 3.420025 4.310415 2.155460 2.592501 1.080273 22 H 1.103328 1.761911 3.411633 4.356879 2.919886 23 H 2.190074 2.907152 2.920044 3.601201 3.411821 21 22 23 21 H 0.000000 22 H 3.601023 0.000000 23 H 4.357086 2.320265 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136642 1.1307496 1.0320268 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4632458428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101543968270 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006507945 -0.000001543 -0.001590024 2 6 0.022642047 -0.005475370 0.021816186 3 6 0.022611599 0.005450966 0.021793115 4 1 0.000251277 0.000000213 -0.000083410 5 1 -0.000027516 -0.002005807 0.000164586 6 1 0.000586709 -0.000000150 -0.000323802 7 8 0.007378835 -0.001986148 -0.001748638 8 8 0.007375779 0.001982065 -0.001745675 9 1 -0.000028062 0.002004834 0.000165857 10 6 -0.029995926 0.007779732 -0.020355359 11 1 -0.001356275 0.000427877 -0.000819645 12 6 -0.029948584 -0.007757122 -0.020324919 13 1 -0.001353869 -0.000426542 -0.000818165 14 6 -0.005230468 0.000195156 0.000232464 15 1 0.001531577 -0.000150681 0.000197123 16 6 -0.005226642 -0.000192730 0.000233371 17 1 0.001529925 0.000151325 0.000197476 18 6 -0.000496170 0.000641403 -0.000982297 19 1 0.003709076 -0.000705075 0.000265151 20 6 -0.000494737 -0.000636859 -0.000978786 21 1 0.003708077 0.000705776 0.000265883 22 1 -0.001836640 0.000363409 0.002218782 23 1 -0.001837958 -0.000364729 0.002220727 ------------------------------------------------------------------- Cartesian Forces: Max 0.029995926 RMS 0.008571489 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 = 0.000006559 at pt 19 Maximum DWI gradient std dev = 0.002174919 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 = 3.35191 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341303 -0.000148 0.316103 2 6 0 -0.406037 -0.778290 -0.800248 3 6 0 -0.406133 0.778486 -0.800035 4 1 0 -2.191790 -0.000295 1.404707 5 1 0 -0.380754 1.269403 -1.786127 6 1 0 -3.385865 -0.000171 -0.024461 7 8 0 -1.697368 1.156123 -0.256809 8 8 0 -1.697218 -1.156189 -0.257127 9 1 0 -0.380564 -1.268948 -1.786457 10 6 0 0.832053 -1.299509 0.118315 11 1 0 0.828216 -2.403104 0.161133 12 6 0 0.831747 1.299507 0.118619 13 1 0 0.827787 2.403098 0.161797 14 6 0 2.112635 -0.770965 -0.578212 15 1 0 2.139380 -1.153259 -1.615731 16 6 0 2.112487 0.771380 -0.577967 17 1 0 2.139299 1.154009 -1.615357 18 6 0 0.624820 -0.670873 1.471251 19 1 0 0.394724 -1.301242 2.317078 20 6 0 0.624643 0.670460 1.471402 21 1 0 0.394395 1.300580 2.317372 22 1 0 3.020881 1.162467 -0.089395 23 1 0 3.021171 -1.162042 -0.089898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365798 0.000000 3 C 2.365780 1.556775 0.000000 4 H 1.098823 2.942111 2.942100 0.000000 5 H 3.142433 2.272804 1.101827 3.882448 0.000000 6 H 1.098678 3.175955 3.175944 1.862347 3.707557 7 O 1.442166 2.388475 1.450859 2.083840 2.021168 8 O 1.442175 1.450840 2.388433 2.083839 3.155062 9 H 3.142469 1.101818 2.272810 3.882466 2.538350 10 C 3.434771 1.627358 2.587380 3.533608 3.420104 11 H 3.980461 2.255583 3.545415 4.054676 4.329057 12 C 3.434581 2.587212 1.627186 3.533452 2.258124 13 H 3.980268 3.545289 2.255448 4.054499 2.557390 14 C 4.607768 2.528451 2.965501 4.801455 3.440807 15 H 5.013798 2.699030 3.297974 5.404757 3.499914 16 C 4.607696 2.965442 2.528401 4.801383 2.814947 17 H 5.013822 3.298017 2.699072 5.404769 2.528466 18 C 3.253018 2.496781 2.884830 2.896100 3.922545 19 H 3.630784 3.260739 3.831844 3.035612 4.903659 20 C 3.252886 2.884714 2.496717 2.895972 3.461366 21 H 3.630566 3.831702 3.260621 3.035388 4.176186 22 H 5.501738 4.001951 3.520920 5.545836 3.802822 23 H 5.501905 3.521025 4.002044 5.546031 4.512450 6 7 8 9 10 6 H 0.000000 7 O 2.059617 0.000000 8 O 2.059621 2.312311 0.000000 9 H 3.707595 3.155117 2.021174 0.000000 10 C 4.415823 3.545253 2.560998 2.258214 0.000000 11 H 4.854586 4.384215 2.847377 2.557452 1.104431 12 C 4.415641 2.560845 3.545038 3.419937 2.599017 13 H 4.854406 2.847206 4.384024 4.328940 3.702865 14 C 5.579809 4.281716 3.842717 2.814939 1.550613 15 H 5.864306 4.679802 4.070049 2.528369 2.176559 16 C 5.579743 3.842677 4.281625 3.440739 2.532371 17 H 5.864343 4.070094 4.679815 3.499957 3.276319 18 C 4.332734 3.422961 2.935078 3.461380 1.506176 19 H 4.633405 4.128000 3.320210 4.176255 2.241833 20 C 4.332612 2.935016 3.422791 3.922421 2.398883 21 H 4.633195 3.320052 4.127784 4.903513 3.433345 22 H 6.511708 4.721223 5.259730 4.512386 3.300824 23 H 6.511861 5.259881 4.721355 3.802833 2.203290 11 12 13 14 15 11 H 0.000000 12 C 3.702857 0.000000 13 H 4.806202 1.104442 0.000000 14 C 2.204595 2.532411 3.503302 0.000000 15 H 2.537422 3.276269 4.186592 1.106033 0.000000 16 C 3.503279 1.550628 2.204588 1.542345 2.186758 17 H 4.186634 2.176588 2.537432 2.186757 2.307268 18 C 2.181377 2.398923 3.347412 2.534544 3.472182 19 H 2.459698 3.433381 4.307542 3.408095 4.304963 20 C 3.347393 1.506192 2.181369 2.914231 3.892399 21 H 4.307533 2.241828 2.459650 3.953233 4.953342 22 H 4.193309 2.203261 2.532178 2.191349 2.910211 23 H 2.532252 3.300951 4.193388 1.103099 1.762328 16 17 18 19 20 16 C 0.000000 17 H 1.106030 0.000000 18 C 2.914197 3.892428 0.000000 19 H 3.953196 4.953367 1.079690 0.000000 20 C 2.534517 3.472187 1.341333 2.157693 0.000000 21 H 3.408061 4.304942 2.157694 2.601822 1.079690 22 H 1.103101 1.762333 3.396743 4.331013 2.901744 23 H 2.191355 2.910123 2.901884 3.565267 3.396920 21 22 23 21 H 0.000000 22 H 3.565114 0.000000 23 H 4.331213 2.324509 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202056 1.1368377 1.0364799 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9541809080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106512393654 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006166116 -0.000002000 -0.001361290 2 6 0.015627734 -0.002961729 0.015541076 3 6 0.015603918 0.002941329 0.015521263 4 1 0.000279137 0.000000213 -0.000076198 5 1 0.000152886 -0.001617289 0.000130002 6 1 0.000560101 -0.000000226 -0.000291520 7 8 0.007223382 -0.001543629 -0.001376824 8 8 0.007221159 0.001538401 -0.001373108 9 1 0.000152599 0.001616025 0.000131349 10 6 -0.022851690 0.004921244 -0.014448378 11 1 -0.001268736 0.000257062 -0.000715262 12 6 -0.022809051 -0.004900849 -0.014420664 13 1 -0.001266497 -0.000255814 -0.000713873 14 6 -0.005532153 0.000099679 0.000655245 15 1 0.001310429 -0.000197056 0.000278837 16 6 -0.005526479 -0.000097164 0.000656333 17 1 0.001308796 0.000197602 0.000279069 18 6 0.000220820 0.000327705 -0.001375654 19 1 0.003304760 -0.000532676 0.000138238 20 6 0.000223703 -0.000322647 -0.001370252 21 1 0.003304009 0.000533170 0.000139280 22 1 -0.001701556 0.000218863 0.002025075 23 1 -0.001703385 -0.000220212 0.002027256 ------------------------------------------------------------------- Cartesian Forces: Max 0.022851690 RMS 0.006329330 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 = 0.003329329 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 = 3.60958 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336465 -0.000149 0.315121 2 6 0 -0.396096 -0.779820 -0.790257 3 6 0 -0.396208 0.780001 -0.790058 4 1 0 -2.188872 -0.000293 1.404033 5 1 0 -0.378814 1.256041 -1.785799 6 1 0 -3.380631 -0.000174 -0.027039 7 8 0 -1.693091 1.155363 -0.257519 8 8 0 -1.692942 -1.155433 -0.257835 9 1 0 -0.378627 -1.255599 -1.786117 10 6 0 0.816320 -1.296688 0.108871 11 1 0 0.816532 -2.401519 0.154928 12 6 0 0.816046 1.296700 0.109196 13 1 0 0.816123 2.401524 0.155605 14 6 0 2.108018 -0.770934 -0.577404 15 1 0 2.150765 -1.155442 -1.612901 16 6 0 2.107875 0.771350 -0.577158 17 1 0 2.150668 1.156197 -1.612525 18 6 0 0.625395 -0.670663 1.470005 19 1 0 0.424320 -1.305976 2.318869 20 6 0 0.625221 0.670254 1.470162 21 1 0 0.423985 1.305316 2.319174 22 1 0 3.005860 1.163869 -0.070819 23 1 0 3.006130 -1.163458 -0.071299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365328 0.000000 3 C 2.365301 1.559821 0.000000 4 H 1.098869 2.938812 2.938799 0.000000 5 H 3.134370 2.266304 1.103819 3.876818 0.000000 6 H 1.098798 3.177703 3.177680 1.862325 3.698948 7 O 1.441200 2.389757 1.451344 2.083770 2.018192 8 O 1.441208 1.451333 2.389704 2.083771 3.142740 9 H 3.134404 1.103815 2.266299 3.876834 2.511641 10 C 3.415202 1.595475 2.567282 3.519839 3.396255 11 H 3.966563 2.234670 3.533526 4.044577 4.309643 12 C 3.415047 2.567146 1.595367 3.519706 2.240613 13 H 3.966395 3.533423 2.234583 4.044416 2.551285 14 C 4.598275 2.513160 2.953264 4.794084 3.428291 15 H 5.018685 2.702654 3.303041 5.410057 3.499131 16 C 4.598209 2.953203 2.513132 4.794016 2.807020 17 H 5.018697 3.303073 2.702694 5.410056 2.537375 18 C 3.248993 2.482770 2.873323 2.893760 3.914191 19 H 3.652687 3.258311 3.832753 3.061128 4.904820 20 C 3.248868 2.873203 2.482731 2.893636 3.457241 21 H 3.652472 3.832609 3.258220 3.060902 4.183028 22 H 5.481270 3.983569 3.498389 5.524102 3.795480 23 H 5.481417 3.498461 3.983661 5.524275 4.500148 6 7 8 9 10 6 H 0.000000 7 O 2.058198 0.000000 8 O 2.058199 2.310796 0.000000 9 H 3.698983 3.142796 2.018194 0.000000 10 C 4.394749 3.527597 2.539848 2.240662 0.000000 11 H 4.838981 4.372611 2.832060 2.551311 1.105791 12 C 4.394603 2.539729 3.527420 3.396128 2.593388 13 H 4.838828 2.831915 4.372446 4.309555 3.698507 14 C 5.569760 4.273332 3.833701 2.807007 1.554308 15 H 5.869066 4.685308 4.075572 2.537293 2.182932 16 C 5.569701 3.833663 4.273251 3.428235 2.532890 17 H 5.869090 4.075601 4.685313 3.499175 3.280295 18 C 4.328849 3.419662 2.931744 3.457245 1.510313 19 H 4.656828 4.144803 3.338393 4.183082 2.244513 20 C 4.328733 2.931686 3.419501 3.914073 2.399685 21 H 4.656621 3.338240 4.144592 4.904681 3.436538 22 H 6.491854 4.702666 5.243366 4.500092 3.298593 23 H 6.491988 5.243500 4.702781 3.795480 2.201245 11 12 13 14 15 11 H 0.000000 12 C 3.698502 0.000000 13 H 4.803043 1.105798 0.000000 14 C 2.205233 2.532927 3.502967 0.000000 15 H 2.541280 3.280259 4.190572 1.105409 0.000000 16 C 3.502944 1.554316 2.205228 1.542284 2.187952 17 H 4.190603 2.182952 2.541285 2.187951 2.311639 18 C 2.182161 2.399723 3.346993 2.529844 3.473626 19 H 2.456967 3.436572 4.310311 3.392566 4.296754 20 C 3.346973 1.510323 2.182155 2.910023 3.894320 21 H 4.310300 2.244502 2.456924 3.941694 4.949578 22 H 4.190001 2.201212 2.525471 2.192307 2.913488 23 H 2.525533 3.298701 4.190073 1.103098 1.763024 16 17 18 19 20 16 C 0.000000 17 H 1.105406 0.000000 18 C 2.909988 3.894338 0.000000 19 H 3.941652 4.949589 1.079177 0.000000 20 C 2.529822 3.473627 1.340917 2.160128 0.000000 21 H 3.392543 4.296735 2.160127 2.611293 1.079177 22 H 1.103100 1.763029 3.377316 4.298266 2.878492 23 H 2.192314 2.913416 2.878605 3.521216 3.377474 21 22 23 21 H 0.000000 22 H 3.521101 0.000000 23 H 4.298451 2.327327 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265012 1.1437287 1.0414973 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4945526869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000464 0.000000 0.000356 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110044112280 A.U. after 11 cycles NFock= 10 Conv=0.81D-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=2.86D-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=2.86D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005418566 -0.000002341 -0.001003520 2 6 0.008249658 -0.000757542 0.008413490 3 6 0.008237735 0.000744218 0.008401465 4 1 0.000303937 0.000000170 -0.000061652 5 1 0.000209716 -0.001136829 0.000015510 6 1 0.000492140 -0.000000268 -0.000224374 7 8 0.006377920 -0.000911653 -0.000924093 8 8 0.006376235 0.000905271 -0.000919692 9 1 0.000209420 0.001135581 0.000016520 10 6 -0.014853675 0.001841521 -0.008222977 11 1 -0.001077892 0.000067458 -0.000532222 12 6 -0.014822491 -0.001826370 -0.008202679 13 1 -0.001076050 -0.000066507 -0.000531090 14 6 -0.005372458 -0.000052410 0.001241784 15 1 0.000985047 -0.000213294 0.000354897 16 6 -0.005365569 0.000054829 0.001242760 17 1 0.000983657 0.000213690 0.000354930 18 6 0.001070924 0.000063495 -0.001401669 19 1 0.002708353 -0.000295236 0.000028576 20 6 0.001075285 -0.000058154 -0.001395072 21 1 0.002708035 0.000295547 0.000029815 22 1 -0.001418172 0.000039991 0.001658582 23 1 -0.001420321 -0.000041169 0.001660709 ------------------------------------------------------------------- Cartesian Forces: Max 0.014853675 RMS 0.003947152 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 = 0.006053878 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 = 3.86678 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329818 -0.000153 0.314112 2 6 0 -0.389133 -0.779960 -0.783533 3 6 0 -0.389253 0.780129 -0.783343 4 1 0 -2.183639 -0.000291 1.403247 5 1 0 -0.375820 1.242537 -1.787421 6 1 0 -3.373539 -0.000178 -0.029726 7 8 0 -1.687356 1.154863 -0.258201 8 8 0 -1.687209 -1.154940 -0.258512 9 1 0 -0.375640 -1.242111 -1.787728 10 6 0 0.801005 -1.295982 0.101314 11 1 0 0.801194 -2.401755 0.148281 12 6 0 0.800764 1.296011 0.101660 13 1 0 0.800811 2.401773 0.148973 14 6 0 2.101007 -0.771110 -0.575110 15 1 0 2.163385 -1.158971 -1.607488 16 6 0 2.100874 0.771529 -0.574863 17 1 0 2.163270 1.159730 -1.607110 18 6 0 0.627642 -0.670595 1.468175 19 1 0 0.461690 -1.310004 2.321137 20 6 0 0.627475 0.670193 1.468340 21 1 0 0.461355 1.309347 2.321461 22 1 0 2.987414 1.163349 -0.047462 23 1 0 2.987654 -1.162954 -0.047910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.362029 0.000000 3 C 2.361999 1.560088 0.000000 4 H 1.098901 2.934304 2.934290 0.000000 5 H 3.127111 2.257978 1.105520 3.872105 0.000000 6 H 1.098898 3.175368 3.175340 1.862598 3.690549 7 O 1.440264 2.388492 1.449576 2.083528 2.016513 8 O 1.440270 1.449572 2.388437 2.083531 3.131326 9 H 3.127139 1.105520 2.257970 3.872118 2.484648 10 C 3.395071 1.570242 2.551385 3.504561 3.375843 11 H 3.949485 2.217065 3.522708 4.031278 4.291057 12 C 3.394955 2.551289 1.570193 3.504453 2.226171 13 H 3.949348 3.522635 2.217024 4.031136 2.545174 14 C 4.584462 2.498863 2.941274 4.781867 3.414549 15 H 5.022377 2.708856 3.309876 5.413287 3.499597 16 C 4.584408 2.941223 2.498853 4.781807 2.797527 17 H 5.022376 3.309900 2.708885 5.413272 2.546831 18 C 3.244676 2.473051 2.864962 2.890817 3.907162 19 H 3.679181 3.262487 3.838040 3.091219 4.908883 20 C 3.244563 2.864851 2.473035 2.890701 3.454585 21 H 3.678979 3.837906 3.262425 3.090997 4.193833 22 H 5.455037 3.964759 3.477104 5.495308 3.787489 23 H 5.455151 3.477142 3.964837 5.495445 4.486117 6 7 8 9 10 6 H 0.000000 7 O 2.056583 0.000000 8 O 2.056581 2.309803 0.000000 9 H 3.690578 3.131379 2.016510 0.000000 10 C 4.372996 3.511101 2.518050 2.226179 0.000000 11 H 4.819508 4.359775 2.812860 2.545161 1.106770 12 C 4.372890 2.517968 3.510968 3.375763 2.591993 13 H 4.819387 2.812747 4.359644 4.291007 3.698062 14 C 5.555396 4.261630 3.820751 2.797510 1.556613 15 H 5.872789 4.690693 4.080052 2.546772 2.189715 16 C 5.555349 3.820720 4.261565 3.414514 2.534064 17 H 5.872800 4.080061 4.690693 3.499647 3.287096 18 C 4.324651 3.416414 2.928237 3.454578 1.513101 19 H 4.685208 4.164967 3.361012 4.193864 2.245650 20 C 4.324548 2.928189 3.416269 3.907061 2.400983 21 H 4.685013 3.360875 4.164769 4.908761 3.439790 22 H 6.466516 4.679525 5.222175 4.486078 3.294060 23 H 6.466618 5.222280 4.679611 3.787476 2.195768 11 12 13 14 15 11 H 0.000000 12 C 3.698060 0.000000 13 H 4.803528 1.106773 0.000000 14 C 2.207218 2.534095 3.504567 0.000000 15 H 2.546134 3.287074 4.197697 1.104595 0.000000 16 C 3.504545 1.556615 2.207215 1.542639 2.190217 17 H 4.197717 2.189724 2.546133 2.190216 2.318701 18 C 2.183839 2.401015 3.348093 2.521095 3.472278 19 H 2.455297 3.439820 4.313999 3.371352 4.284001 20 C 3.348074 1.513107 2.183836 2.902471 3.894300 21 H 4.313987 2.245638 2.455265 3.925160 4.942280 22 H 4.186626 2.195740 2.520618 2.192318 2.916483 23 H 2.520659 3.294142 4.186684 1.103460 1.764006 16 17 18 19 20 16 C 0.000000 17 H 1.104593 0.000000 18 C 2.902437 3.894306 0.000000 19 H 3.925114 4.942275 1.078855 0.000000 20 C 2.521082 3.472277 1.340788 2.162389 0.000000 21 H 3.371345 4.283990 2.162388 2.619352 1.078855 22 H 1.103462 1.764009 3.350975 4.255234 2.847836 23 H 2.192324 2.916432 2.847909 3.466194 3.351103 21 22 23 21 H 0.000000 22 H 3.466134 0.000000 23 H 4.255394 2.326303 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313649 1.1516102 1.0471703 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0628876963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000580 0.000000 0.000476 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112168289253 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004069286 -0.000002238 -0.000470483 2 6 0.002232105 0.000411976 0.001725312 3 6 0.002232938 -0.000416724 0.001723311 4 1 0.000313161 0.000000068 -0.000034968 5 1 0.000134803 -0.000566681 -0.000119220 6 1 0.000358231 -0.000000218 -0.000097557 7 8 0.004484974 -0.000132852 -0.000436716 8 8 0.004483347 0.000125822 -0.000432085 9 1 0.000134247 0.000566008 -0.000118948 10 6 -0.007463567 -0.000583326 -0.002949661 11 1 -0.000767102 -0.000076226 -0.000277944 12 6 -0.007447832 0.000591072 -0.002939427 13 1 -0.000765955 0.000076718 -0.000277284 14 6 -0.004397778 -0.000226798 0.001888754 15 1 0.000551687 -0.000162013 0.000394695 16 6 -0.004391446 0.000228657 0.001889081 17 1 0.000550872 0.000162222 0.000394471 18 6 0.001926401 -0.000130566 -0.000939692 19 1 0.001869567 -0.000003691 -0.000070708 20 6 0.001931773 0.000135561 -0.000933621 21 1 0.001869892 0.000003922 -0.000069631 22 1 -0.000953839 -0.000122076 0.001075410 23 1 -0.000955766 0.000121383 0.001076913 ------------------------------------------------------------------- Cartesian Forces: Max 0.007463567 RMS 0.001986895 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 = 0.000003541 at pt 33 Maximum DWI gradient std dev = 0.012523293 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 = 4.12202 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321361 -0.000158 0.313762 2 6 0 -0.387068 -0.779164 -0.784384 3 6 0 -0.387180 0.779328 -0.784192 4 1 0 -2.173893 -0.000291 1.402764 5 1 0 -0.373739 1.233551 -1.792928 6 1 0 -3.365209 -0.000183 -0.029842 7 8 0 -1.681077 1.155204 -0.258785 8 8 0 -1.680933 -1.155294 -0.259087 9 1 0 -0.373578 -1.233131 -1.793236 10 6 0 0.787588 -1.298458 0.097166 11 1 0 0.782782 -2.404609 0.143313 12 6 0 0.787375 1.298500 0.097531 13 1 0 0.782423 2.404637 0.144018 14 6 0 2.091581 -0.771711 -0.569548 15 1 0 2.173946 -1.162933 -1.598346 16 6 0 2.091461 0.772135 -0.569302 17 1 0 2.173816 1.163696 -1.597970 18 6 0 0.633512 -0.670689 1.466273 19 1 0 0.504391 -1.311187 2.324622 20 6 0 0.633360 0.670299 1.466451 21 1 0 0.504076 1.310536 2.324971 22 1 0 2.968597 1.159870 -0.022332 23 1 0 2.968799 -1.159491 -0.022744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.356749 0.000000 3 C 2.356726 1.558492 0.000000 4 H 1.098942 2.929677 2.929664 0.000000 5 H 3.123045 2.251302 1.106367 3.869803 0.000000 6 H 1.098946 3.169459 3.169438 1.863221 3.685033 7 O 1.439664 2.385895 1.446204 2.082974 2.017143 8 O 1.439668 1.446201 2.385853 2.082977 3.125381 9 H 3.123063 1.106368 2.251298 3.869812 2.466682 10 C 3.376102 1.557759 2.544419 3.487148 3.366334 11 H 3.930158 2.207089 3.516608 4.013588 4.280511 12 C 3.376020 2.544363 1.557740 3.487062 2.219513 13 H 3.930054 3.516565 2.207074 4.013468 2.541636 14 C 4.566134 2.487953 2.931902 4.762286 3.405222 15 H 5.021552 2.714517 3.315809 5.409446 3.503098 16 C 4.566097 2.931876 2.487949 4.762241 2.790587 17 H 5.021543 3.315835 2.714530 5.409423 2.555959 18 C 3.241785 2.473622 2.865127 2.887039 3.906798 19 H 3.707726 3.277753 3.850958 3.121134 4.919453 20 C 3.241694 2.865044 2.473617 2.886939 3.457608 21 H 3.707557 3.850854 3.277715 3.120938 4.211126 22 H 5.426074 3.949818 3.462149 5.460959 3.783073 23 H 5.426148 3.462165 3.949863 5.461054 4.475797 6 7 8 9 10 6 H 0.000000 7 O 2.055148 0.000000 8 O 2.055145 2.310498 0.000000 9 H 3.685047 3.125418 2.017139 0.000000 10 C 4.352858 3.498781 2.498201 2.219504 0.000000 11 H 4.797612 4.347936 2.791524 2.541605 1.107123 12 C 4.352787 2.498149 3.498690 3.366299 2.596959 13 H 4.797524 2.791445 4.347842 4.280496 3.703395 14 C 5.537426 4.247649 3.804653 2.790579 1.556395 15 H 5.873196 4.693547 4.080902 2.555932 2.194337 16 C 5.537395 3.804630 4.247608 3.405221 2.536064 17 H 5.873197 4.080893 4.693551 3.503160 3.295045 18 C 4.321771 3.415703 2.927177 3.457596 1.514030 19 H 4.715510 4.187283 3.387550 4.211138 2.245423 20 C 4.321689 2.927147 3.415586 3.906729 2.403067 21 H 4.715347 3.387450 4.187116 4.919365 3.442433 22 H 6.439167 4.655684 5.199439 4.475789 3.288534 23 H 6.439232 5.199507 4.655737 3.783061 2.188920 11 12 13 14 15 11 H 0.000000 12 C 3.703395 0.000000 13 H 4.809246 1.107124 0.000000 14 C 2.210764 2.536084 3.508883 0.000000 15 H 2.551562 3.295031 4.207104 1.103750 0.000000 16 C 3.508869 1.556396 2.210763 1.543846 2.193222 17 H 4.207118 2.194337 2.551556 2.193220 2.326629 18 C 2.186088 2.403089 3.350845 2.506139 3.465130 19 H 2.455846 3.442453 4.317370 3.344611 4.266037 20 C 3.350832 1.514034 2.186087 2.889825 3.889360 21 H 4.317361 2.245417 2.455828 3.903097 4.929395 22 H 4.184582 2.188907 2.521205 2.190800 2.917311 23 H 2.521222 3.288586 4.184622 1.104029 1.764744 16 17 18 19 20 16 C 0.000000 17 H 1.103749 0.000000 18 C 2.889796 3.889356 0.000000 19 H 3.903052 4.929377 1.078737 0.000000 20 C 2.506136 3.465130 1.340988 2.163187 0.000000 21 H 3.344620 4.266036 2.163185 2.621722 1.078738 22 H 1.104029 1.764745 3.319565 4.205547 2.812381 23 H 2.190805 2.917282 2.812413 3.406824 3.319655 21 22 23 21 H 0.000000 22 H 3.406816 0.000000 23 H 4.205670 2.319361 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322177 1.1593806 1.0526274 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5233513332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000621 0.000000 0.000615 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113279002998 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 0.002372033 -0.000001530 0.000123406 2 6 -0.000047043 0.000202584 -0.001412442 3 6 -0.000043026 -0.000202729 -0.001409958 4 1 0.000284627 -0.000000012 -0.000000501 5 1 0.000016953 -0.000113727 -0.000151150 6 1 0.000180334 -0.000000094 0.000068466 7 8 0.001958923 0.000286044 -0.000239441 8 8 0.001957628 -0.000291816 -0.000235782 9 1 0.000016346 0.000113808 -0.000151372 10 6 -0.003205044 -0.000956295 -0.000594768 11 1 -0.000421967 -0.000071458 -0.000071442 12 6 -0.003198887 0.000959056 -0.000590728 13 1 -0.000421479 0.000071633 -0.000071216 14 6 -0.002524000 -0.000248820 0.001960779 15 1 0.000177489 -0.000044285 0.000316100 16 6 -0.002520354 0.000249736 0.001960487 17 1 0.000177308 0.000044357 0.000315787 18 6 0.002081439 -0.000166871 -0.000250235 19 1 0.000987446 0.000160096 -0.000141562 20 6 0.002086623 0.000170467 -0.000246625 21 1 0.000988285 -0.000159957 -0.000141128 22 1 -0.000451298 -0.000117439 0.000481388 23 1 -0.000452334 0.000117251 0.000481936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205044 RMS 0.001034761 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 = 0.000000571 at pt 24 Maximum DWI gradient std dev = 0.022128564 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 = 4.37520 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312345 -0.000164 0.315900 2 6 0 -0.388204 -0.778889 -0.791656 3 6 0 -0.388302 0.779054 -0.791454 4 1 0 -2.156779 -0.000292 1.403880 5 1 0 -0.374193 1.232025 -1.800762 6 1 0 -3.358430 -0.000187 -0.020798 7 8 0 -1.677251 1.155954 -0.260404 8 8 0 -1.677110 -1.156061 -0.260695 9 1 0 -0.374061 -1.231593 -1.801085 10 6 0 0.776231 -1.301467 0.095180 11 1 0 0.764796 -2.407606 0.140999 12 6 0 0.776041 1.301518 0.095558 13 1 0 0.764456 2.407643 0.141712 14 6 0 2.083061 -0.772502 -0.560857 15 1 0 2.180199 -1.164612 -1.587409 16 6 0 2.082955 0.772929 -0.560613 17 1 0 2.180068 1.165376 -1.587038 18 6 0 0.642757 -0.670792 1.465305 19 1 0 0.544389 -1.310216 2.328332 20 6 0 0.642631 0.670416 1.465495 21 1 0 0.544127 1.309575 2.328705 22 1 0 2.954120 1.156874 -0.000968 23 1 0 2.954292 -1.156506 -0.001357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.352745 0.000000 3 C 2.352734 1.557943 0.000000 4 H 1.099046 2.924799 2.924788 0.000000 5 H 3.123296 2.249948 1.106384 3.868585 0.000000 6 H 1.098935 3.165887 3.165879 1.863780 3.686772 7 O 1.439472 2.384845 1.444111 2.082473 2.019022 8 O 1.439474 1.444111 2.384827 2.082474 3.126076 9 H 3.123298 1.106385 2.249947 3.868590 2.463618 10 C 3.358781 1.554180 2.543781 3.465300 3.366995 11 H 3.910903 2.202720 3.514812 3.990692 4.279562 12 C 3.358728 2.543759 1.554172 3.465234 2.218986 13 H 3.910828 3.514795 2.202714 3.990593 2.540040 14 C 4.548055 2.482027 2.927137 4.736322 3.404936 15 H 5.016122 2.716376 3.317918 5.395631 3.509175 16 C 4.548034 2.927140 2.482022 4.736291 2.790397 17 H 5.016117 3.317954 2.716380 5.395611 2.564053 18 C 3.240911 2.483635 2.873690 2.879366 3.914345 19 H 3.731896 3.299450 3.868853 3.141149 4.935200 20 C 3.240853 2.873645 2.483635 2.879295 3.466666 21 H 3.731786 3.868795 3.299433 3.141010 4.231054 22 H 5.401369 3.942524 3.455343 5.425303 3.784518 23 H 5.401412 3.455351 3.942535 5.425364 4.474568 6 7 8 9 10 6 H 0.000000 7 O 2.054370 0.000000 8 O 2.054369 2.312015 0.000000 9 H 3.686766 3.126081 2.019020 0.000000 10 C 4.336151 3.490692 2.483278 2.218980 0.000000 11 H 4.777325 4.338626 2.773197 2.540018 1.107147 12 C 4.336107 2.483251 3.490639 3.366993 2.602985 13 H 4.777263 2.773148 4.338566 4.279570 3.709420 14 C 5.522496 4.236645 3.791582 2.790408 1.554989 15 H 5.872526 4.693175 4.079102 2.564057 2.195669 16 C 5.522479 3.791567 4.236631 3.404968 2.537855 17 H 5.872529 4.079087 4.693194 3.509252 3.299383 18 C 4.320615 3.420162 2.931953 3.466658 1.514202 19 H 4.739893 4.209421 3.414950 4.231054 2.245172 20 C 4.320563 2.931949 3.420080 3.914313 2.404981 21 H 4.739788 3.414908 4.209304 4.935156 3.443841 22 H 6.417746 4.638631 5.183185 4.474593 3.285709 23 H 6.417781 5.183220 4.638657 3.784520 2.185013 11 12 13 14 15 11 H 0.000000 12 C 3.709420 0.000000 13 H 4.815249 1.107147 0.000000 14 C 2.214496 2.537862 3.513637 0.000000 15 H 2.556521 3.299369 4.213691 1.103175 0.000000 16 C 3.513632 1.554989 2.214495 1.545431 2.194956 17 H 4.213705 2.195668 2.556514 2.194955 2.329988 18 C 2.187510 2.404990 3.353128 2.488002 3.453498 19 H 2.457086 3.443849 4.318820 3.317238 4.246188 20 C 3.353123 1.514205 2.187510 2.874536 3.879648 21 H 4.318817 2.245171 2.457078 3.879811 4.912665 22 H 4.185548 2.185009 2.525749 2.189683 2.916341 23 H 2.525750 3.285735 4.185572 1.104330 1.764893 16 17 18 19 20 16 C 0.000000 17 H 1.103175 0.000000 18 C 2.874516 3.879644 0.000000 19 H 3.879779 4.912650 1.078590 0.000000 20 C 2.488003 3.453499 1.341208 2.162647 0.000000 21 H 3.317248 4.246191 2.162646 2.619790 1.078591 22 H 1.104330 1.764893 3.291309 4.161607 2.780312 23 H 2.189684 2.916324 2.780325 3.355401 3.291364 21 22 23 21 H 0.000000 22 H 3.355407 0.000000 23 H 4.161687 2.313380 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299567 1.1649091 1.0565701 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7796615358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113820661494 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 0.001096349 -0.000000820 0.000535407 2 6 -0.000226455 0.000018732 -0.000968084 3 6 -0.000224920 -0.000018271 -0.000966592 4 1 0.000228212 -0.000000016 0.000010037 5 1 -0.000011363 0.000005820 -0.000072686 6 1 0.000065602 -0.000000064 0.000173566 7 8 0.000220956 0.000044000 -0.000501777 8 8 0.000220938 -0.000046621 -0.000500164 9 1 -0.000011614 -0.000005664 -0.000072841 10 6 -0.001185487 -0.000245393 -0.000123259 11 1 -0.000163445 -0.000002470 -0.000011441 12 6 -0.001183153 0.000246432 -0.000121885 13 1 -0.000163263 0.000002530 -0.000011393 14 6 -0.000758353 -0.000108372 0.001073367 15 1 0.000053588 0.000008447 0.000153905 16 6 -0.000756979 0.000108568 0.001073182 17 1 0.000053621 -0.000008437 0.000153764 18 6 0.001124774 -0.000105905 0.000067070 19 1 0.000395581 0.000115833 -0.000148341 20 6 0.001128276 0.000107684 0.000068510 21 1 0.000396324 -0.000115951 -0.000148494 22 1 -0.000149420 -0.000027651 0.000169024 23 1 -0.000149769 0.000027589 0.000169126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185487 RMS 0.000446574 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 = 0.032177651 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 = 4.63026 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300880 -0.000172 0.326079 2 6 0 -0.390305 -0.778898 -0.798162 3 6 0 -0.390395 0.779070 -0.797948 4 1 0 -2.118172 -0.000296 1.410177 5 1 0 -0.374307 1.232942 -1.806700 6 1 0 -3.354856 -0.000199 0.014821 7 8 0 -1.679532 1.154884 -0.267748 8 8 0 -1.679388 -1.155004 -0.268034 9 1 0 -0.374188 -1.232492 -1.807038 10 6 0 0.768370 -1.302361 0.094115 11 1 0 0.752321 -2.408451 0.139670 12 6 0 0.768197 1.302420 0.094501 13 1 0 0.751999 2.408494 0.140385 14 6 0 2.079158 -0.772986 -0.552358 15 1 0 2.186390 -1.164959 -1.577596 16 6 0 2.079062 0.773412 -0.552117 17 1 0 2.186263 1.165719 -1.577229 18 6 0 0.650891 -0.670834 1.465458 19 1 0 0.574127 -1.309847 2.330714 20 6 0 0.650793 0.670470 1.465655 21 1 0 0.573935 1.309217 2.331100 22 1 0 2.945448 1.156073 0.016033 23 1 0 2.945601 -1.155716 0.015657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.349603 0.000000 3 C 2.349598 1.557968 0.000000 4 H 1.099386 2.910070 2.910059 0.000000 5 H 3.127459 2.250535 1.106272 3.861378 0.000000 6 H 1.098975 3.171101 3.171102 1.864512 3.704355 7 O 1.439743 2.383896 1.443684 2.083813 2.019425 8 O 1.439743 1.443685 2.383895 2.083812 3.126183 9 H 3.127450 1.106272 2.250535 3.861381 2.465434 10 C 3.342125 1.553286 2.543790 3.429215 3.368467 11 H 3.893147 2.200128 3.513576 3.956404 4.279882 12 C 3.342097 2.543789 1.553285 3.429169 2.219168 13 H 3.893100 3.513574 2.200127 3.956327 2.538037 14 C 4.533612 2.481673 2.927095 4.697465 3.408315 15 H 5.011616 2.719543 3.320680 5.367725 3.515620 16 C 4.533603 2.927112 2.481670 4.697446 2.793595 17 H 5.011620 3.320721 2.719548 5.367713 2.571710 18 C 3.234335 2.493941 2.882621 2.849629 3.922042 19 H 3.741587 3.316911 3.883607 3.132218 4.948080 20 C 3.234312 2.882607 2.493947 2.849592 3.474984 21 H 3.741547 3.883590 3.316916 3.132151 4.245748 22 H 5.381170 3.941354 3.454351 5.377831 3.788013 23 H 5.381191 3.454354 3.941347 5.377870 4.477551 6 7 8 9 10 6 H 0.000000 7 O 2.054452 0.000000 8 O 2.054453 2.309888 0.000000 9 H 3.704335 3.126164 2.019427 0.000000 10 C 4.324685 3.487294 2.478786 2.219168 0.000000 11 H 4.762790 4.333273 2.765965 2.538026 1.107144 12 C 4.324665 2.478784 3.487268 3.368483 2.604781 13 H 4.762754 2.765946 4.333240 4.279899 3.711180 14 C 5.517917 4.233844 3.788595 2.793614 1.554456 15 H 5.881995 4.694968 4.081579 2.571724 2.196424 16 C 5.517913 3.788591 4.233845 3.408360 2.538576 17 H 5.882005 4.081572 4.694998 3.515699 3.300793 18 C 4.312784 3.430469 2.944420 3.474979 1.514334 19 H 4.745044 4.231534 3.443224 4.245737 2.245030 20 C 4.312765 2.944446 3.430420 3.922037 2.405620 21 H 4.745010 3.443246 4.231471 4.948072 3.444161 22 H 6.405528 4.633678 5.177922 4.477590 3.284762 23 H 6.405543 5.177939 4.633681 3.788023 2.183575 11 12 13 14 15 11 H 0.000000 12 C 3.711180 0.000000 13 H 4.816945 1.107144 0.000000 14 C 2.216787 2.538574 3.516114 0.000000 15 H 2.559653 3.300778 4.216456 1.102839 0.000000 16 C 3.516115 1.554456 2.216788 1.546398 2.195543 17 H 4.216471 2.196424 2.559648 2.195543 2.330678 18 C 2.187993 2.405622 3.353849 2.474261 3.444139 19 H 2.457510 3.444162 4.319171 3.296277 4.230280 20 C 3.353848 1.514335 2.187993 2.862896 3.871464 21 H 4.319171 2.245031 2.457509 3.862072 4.898924 22 H 4.186994 2.183574 2.528881 2.189702 2.915992 23 H 2.528873 3.284774 4.187009 1.104467 1.764920 16 17 18 19 20 16 C 0.000000 17 H 1.102839 0.000000 18 C 2.862888 3.871465 0.000000 19 H 3.862060 4.898921 1.078377 0.000000 20 C 2.474258 3.444138 1.341304 2.162373 0.000000 21 H 3.296276 4.230276 2.162374 2.619064 1.078378 22 H 1.104467 1.764920 3.271607 4.130577 2.757291 23 H 2.189701 2.915981 2.757305 3.317700 3.271635 21 22 23 21 H 0.000000 22 H 3.317689 0.000000 23 H 4.130614 2.311789 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281845 1.1668941 1.0586574 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8798487773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000820 0.000000 0.001004 Rot= 1.000000 0.000000 -0.000157 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008318862 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=9.96D-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=5.90D-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 0.000458829 -0.000000217 0.000508498 2 6 -0.000049427 -0.000006595 -0.000128996 3 6 -0.000049405 0.000006862 -0.000128740 4 1 0.000121763 0.000000012 -0.000159304 5 1 0.000007240 0.000000514 -0.000007747 6 1 0.000188216 -0.000000033 0.000187696 7 8 -0.000303552 -0.000196895 -0.000395516 8 8 -0.000303421 0.000196540 -0.000395707 9 1 0.000007243 -0.000000480 -0.000007784 10 6 -0.000133162 0.000002143 0.000036118 11 1 -0.000016096 0.000010185 0.000003677 12 6 -0.000132880 -0.000001942 0.000036213 13 1 -0.000016050 -0.000010175 0.000003666 14 6 -0.000029418 -0.000020988 0.000180695 15 1 0.000010011 0.000005637 0.000042037 16 6 -0.000029267 0.000020784 0.000180554 17 1 0.000010019 -0.000005675 0.000041987 18 6 0.000104545 -0.000051601 0.000076548 19 1 0.000051745 0.000052715 -0.000091295 20 6 0.000105106 0.000052136 0.000076777 21 1 0.000051916 -0.000052926 -0.000091637 22 1 -0.000026939 -0.000005109 0.000016126 23 1 -0.000027014 0.000005106 0.000016134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508498 RMS 0.000141022 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 = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.087884405 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 = 0.24030 NET REACTION COORDINATE UP TO THIS POINT = 4.87056 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285116 -0.000180 0.342895 2 6 0 -0.390607 -0.779228 -0.801690 3 6 0 -0.390699 0.779406 -0.801471 4 1 0 -2.064021 -0.000310 1.420154 5 1 0 -0.372287 1.233788 -1.809788 6 1 0 -3.349302 -0.000210 0.068856 7 8 0 -1.683368 1.152274 -0.276885 8 8 0 -1.683225 -1.152397 -0.277189 9 1 0 -0.372155 -1.233324 -1.810135 10 6 0 0.765572 -1.302344 0.094026 11 1 0 0.748899 -2.408416 0.139614 12 6 0 0.765407 1.302407 0.094407 13 1 0 0.748591 2.408463 0.140319 14 6 0 2.078465 -0.773066 -0.548382 15 1 0 2.189167 -1.165022 -1.573162 16 6 0 2.078370 0.773485 -0.548149 17 1 0 2.189034 1.165763 -1.572810 18 6 0 0.649348 -0.670855 1.465504 19 1 0 0.575947 -1.309876 2.330808 20 6 0 0.649260 0.670501 1.465700 21 1 0 0.575776 1.309259 2.331190 22 1 0 2.942845 1.156066 0.022929 23 1 0 2.942992 -1.155713 0.022573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346520 0.000000 3 C 2.346518 1.558634 0.000000 4 H 1.099713 2.888532 2.888525 0.000000 5 H 3.132991 2.251406 1.106121 3.849348 0.000000 6 H 1.098904 3.180975 3.180976 1.864927 3.730238 7 O 1.440270 2.382719 1.444028 2.086452 2.018755 8 O 1.440271 1.444028 2.382720 2.086452 3.124306 9 H 3.132986 1.106121 2.251406 3.849350 2.467111 10 C 3.326299 1.553289 2.544123 3.385337 3.369154 11 H 3.878939 2.199723 3.513763 3.918070 4.280522 12 C 3.326285 2.544123 1.553289 3.385312 2.219238 13 H 3.878915 3.513763 2.199722 3.918029 2.537548 14 C 4.520239 2.482039 2.927626 4.651072 3.409515 15 H 5.004731 2.720154 3.321447 5.329737 3.517289 16 C 4.520235 2.927635 2.482037 4.651062 2.794519 17 H 5.004734 3.321469 2.720157 5.329731 2.573160 18 C 3.212652 2.496681 2.885156 2.795363 3.924148 19 H 3.721933 3.320897 3.887245 3.084427 4.951152 20 C 3.212641 2.885150 2.496685 2.795345 3.477020 21 H 3.721915 3.887237 3.320901 3.084394 4.248791 22 H 5.363848 3.941733 3.454566 5.325237 3.788799 23 H 5.363858 3.454567 3.941729 5.325258 4.478653 6 7 8 9 10 6 H 0.000000 7 O 2.055016 0.000000 8 O 2.055017 2.304670 0.000000 9 H 3.730226 3.124294 2.018756 0.000000 10 C 4.316061 3.487124 2.481309 2.219238 0.000000 11 H 4.753916 4.332194 2.768851 2.537543 1.107136 12 C 4.316051 2.481310 3.487111 3.369163 2.604751 13 H 4.753898 2.768844 4.332178 4.280532 3.711135 14 C 5.517150 4.234623 3.790481 2.794530 1.554513 15 H 5.893017 4.695393 4.083518 2.573167 2.196587 16 C 5.517149 3.790481 4.234623 3.409540 2.538679 17 H 5.893024 4.083516 4.695411 3.517333 3.300930 18 C 4.288309 3.435299 2.951230 3.477017 1.514344 19 H 4.715850 4.238720 3.454028 4.248784 2.244818 20 C 4.288301 2.951247 3.435273 3.924147 2.405646 21 H 4.715836 3.454046 4.238688 4.951149 3.444038 22 H 6.397672 4.635920 5.178764 4.478675 3.284715 23 H 6.397679 5.178773 4.635920 3.788805 2.183521 11 12 13 14 15 11 H 0.000000 12 C 3.711135 0.000000 13 H 4.816879 1.107136 0.000000 14 C 2.217082 2.538678 3.516390 0.000000 15 H 2.560079 3.300921 4.216760 1.102751 0.000000 16 C 3.516391 1.554513 2.217083 1.546551 2.195617 17 H 4.216769 2.196587 2.560076 2.195617 2.330785 18 C 2.187924 2.405647 3.353828 2.471549 3.442199 19 H 2.457241 3.444039 4.319038 3.291725 4.226635 20 C 3.353827 1.514344 2.187924 2.860600 3.869772 21 H 4.319038 2.244818 2.457240 3.858249 4.895821 22 H 4.187188 2.183521 2.529235 2.189771 2.915988 23 H 2.529231 3.284721 4.187196 1.104452 1.764854 16 17 18 19 20 16 C 0.000000 17 H 1.102751 0.000000 18 C 2.860597 3.869773 0.000000 19 H 3.858245 4.895821 1.078187 0.000000 20 C 2.471547 3.442198 1.341355 2.162332 0.000000 21 H 3.291723 4.226631 2.162331 2.619135 1.078187 22 H 1.104452 1.764854 3.267842 4.124243 2.752797 23 H 2.189771 2.915982 2.752806 3.309776 3.267855 21 22 23 21 H 0.000000 22 H 3.309767 0.000000 23 H 4.124260 2.311779 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267733 1.1684969 1.0611334 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9873606228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_pm6_TS_irc.chk" B after Tr= 0.000698 0.000000 0.000952 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056268962 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051161 -0.000000177 0.000036802 2 6 -0.000032578 -0.000007673 -0.000036155 3 6 -0.000032571 0.000007691 -0.000036090 4 1 -0.000055977 0.000000012 -0.000373251 5 1 0.000004090 -0.000003660 -0.000000890 6 1 0.000384920 -0.000000015 0.000095466 7 8 -0.000126536 -0.000215989 0.000144872 8 8 -0.000126651 0.000216064 0.000144711 9 1 0.000004112 0.000003677 -0.000000886 10 6 -0.000014402 -0.000001371 -0.000009769 11 1 -0.000000631 0.000000619 -0.000000567 12 6 -0.000014340 0.000001402 -0.000009819 13 1 -0.000000621 -0.000000613 -0.000000575 14 6 0.000000784 -0.000001671 0.000022142 15 1 0.000000964 0.000000841 0.000005114 16 6 0.000000784 0.000001590 0.000022047 17 1 0.000000960 -0.000000856 0.000005086 18 6 -0.000016351 -0.000007991 -0.000003245 19 1 -0.000001817 0.000000774 -0.000002506 20 6 -0.000016270 0.000008109 -0.000003261 21 1 -0.000001804 -0.000000772 -0.000002525 22 1 -0.000003602 -0.000000734 0.000001645 23 1 -0.000003623 0.000000742 0.000001652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384920 RMS 0.000083259 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 = 0.000000811 at pt 21 Maximum DWI gradient std dev = 0.426624010 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 = 0.25110 NET REACTION COORDINATE UP TO THIS POINT = 5.12166 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000337 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 -5.12166 2 -0.10785 -4.87056 3 -0.10767 -4.63026 4 -0.10712 -4.37520 5 -0.10601 -4.12202 6 -0.10389 -3.86678 7 -0.10036 -3.60958 8 -0.09539 -3.35191 9 -0.08914 -3.09412 10 -0.08184 -2.83628 11 -0.07369 -2.57844 12 -0.06491 -2.32059 13 -0.05570 -2.06274 14 -0.04626 -1.80490 15 -0.03681 -1.54706 16 -0.02758 -1.28922 17 -0.01889 -1.03139 18 -0.01117 -0.77356 19 -0.00505 -0.51572 20 -0.00121 -0.25788 21 0.00000 0.00000 22 -0.00096 0.25778 23 -0.00328 0.51554 24 -0.00630 0.77332 25 -0.00962 1.03110 26 -0.01298 1.28890 27 -0.01627 1.54672 28 -0.01940 1.80455 29 -0.02234 2.06238 30 -0.02508 2.32023 31 -0.02760 2.57809 32 -0.02991 2.83595 33 -0.03201 3.09381 34 -0.03392 3.35167 35 -0.03565 3.60954 36 -0.03720 3.86740 37 -0.03860 4.12526 38 -0.03986 4.38311 39 -0.04098 4.64096 40 -0.04198 4.89880 41 -0.04288 5.15664 42 -0.04368 5.41448 43 -0.04440 5.67231 44 -0.04505 5.93015 45 -0.04562 6.18800 46 -0.04615 6.44585 47 -0.04661 6.70371 48 -0.04703 6.96157 49 -0.04741 7.21945 50 -0.04775 7.47732 51 -0.04806 7.73520 52 -0.04833 7.99309 53 -0.04858 8.25097 54 -0.04880 8.50886 55 -0.04899 8.76674 56 -0.04916 9.02463 57 -0.04931 9.28252 58 -0.04945 9.54041 59 -0.04956 9.79830 60 -0.04966 10.05619 61 -0.04975 10.31408 62 -0.04983 10.57198 63 -0.04989 10.82987 64 -0.04994 11.08776 65 -0.04999 11.34565 66 -0.05003 11.60354 -------------------------------------------------------------------------- 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 -2.285116 -0.000180 0.342895 2 6 0 -0.390607 -0.779228 -0.801690 3 6 0 -0.390699 0.779406 -0.801471 4 1 0 -2.064021 -0.000310 1.420154 5 1 0 -0.372287 1.233788 -1.809788 6 1 0 -3.349302 -0.000210 0.068856 7 8 0 -1.683368 1.152274 -0.276885 8 8 0 -1.683225 -1.152397 -0.277189 9 1 0 -0.372155 -1.233324 -1.810135 10 6 0 0.765572 -1.302344 0.094026 11 1 0 0.748899 -2.408416 0.139614 12 6 0 0.765407 1.302407 0.094407 13 1 0 0.748591 2.408463 0.140319 14 6 0 2.078465 -0.773066 -0.548382 15 1 0 2.189167 -1.165022 -1.573162 16 6 0 2.078370 0.773485 -0.548149 17 1 0 2.189034 1.165763 -1.572810 18 6 0 0.649348 -0.670855 1.465504 19 1 0 0.575947 -1.309876 2.330808 20 6 0 0.649260 0.670501 1.465700 21 1 0 0.575776 1.309259 2.331190 22 1 0 2.942845 1.156066 0.022929 23 1 0 2.942992 -1.155713 0.022573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346520 0.000000 3 C 2.346518 1.558634 0.000000 4 H 1.099713 2.888532 2.888525 0.000000 5 H 3.132991 2.251406 1.106121 3.849348 0.000000 6 H 1.098904 3.180975 3.180976 1.864927 3.730238 7 O 1.440270 2.382719 1.444028 2.086452 2.018755 8 O 1.440271 1.444028 2.382720 2.086452 3.124306 9 H 3.132986 1.106121 2.251406 3.849350 2.467111 10 C 3.326299 1.553289 2.544123 3.385337 3.369154 11 H 3.878939 2.199723 3.513763 3.918070 4.280522 12 C 3.326285 2.544123 1.553289 3.385312 2.219238 13 H 3.878915 3.513763 2.199722 3.918029 2.537548 14 C 4.520239 2.482039 2.927626 4.651072 3.409515 15 H 5.004731 2.720154 3.321447 5.329737 3.517289 16 C 4.520235 2.927635 2.482037 4.651062 2.794519 17 H 5.004734 3.321469 2.720157 5.329731 2.573160 18 C 3.212652 2.496681 2.885156 2.795363 3.924148 19 H 3.721933 3.320897 3.887245 3.084427 4.951152 20 C 3.212641 2.885150 2.496685 2.795345 3.477020 21 H 3.721915 3.887237 3.320901 3.084394 4.248791 22 H 5.363848 3.941733 3.454566 5.325237 3.788799 23 H 5.363858 3.454567 3.941729 5.325258 4.478653 6 7 8 9 10 6 H 0.000000 7 O 2.055016 0.000000 8 O 2.055017 2.304670 0.000000 9 H 3.730226 3.124294 2.018756 0.000000 10 C 4.316061 3.487124 2.481309 2.219238 0.000000 11 H 4.753916 4.332194 2.768851 2.537543 1.107136 12 C 4.316051 2.481310 3.487111 3.369163 2.604751 13 H 4.753898 2.768844 4.332178 4.280532 3.711135 14 C 5.517150 4.234623 3.790481 2.794530 1.554513 15 H 5.893017 4.695393 4.083518 2.573167 2.196587 16 C 5.517149 3.790481 4.234623 3.409540 2.538679 17 H 5.893024 4.083516 4.695411 3.517333 3.300930 18 C 4.288309 3.435299 2.951230 3.477017 1.514344 19 H 4.715850 4.238720 3.454028 4.248784 2.244818 20 C 4.288301 2.951247 3.435273 3.924147 2.405646 21 H 4.715836 3.454046 4.238688 4.951149 3.444038 22 H 6.397672 4.635920 5.178764 4.478675 3.284715 23 H 6.397679 5.178773 4.635920 3.788805 2.183521 11 12 13 14 15 11 H 0.000000 12 C 3.711135 0.000000 13 H 4.816879 1.107136 0.000000 14 C 2.217082 2.538678 3.516390 0.000000 15 H 2.560079 3.300921 4.216760 1.102751 0.000000 16 C 3.516391 1.554513 2.217083 1.546551 2.195617 17 H 4.216769 2.196587 2.560076 2.195617 2.330785 18 C 2.187924 2.405647 3.353828 2.471549 3.442199 19 H 2.457241 3.444039 4.319038 3.291725 4.226635 20 C 3.353827 1.514344 2.187924 2.860600 3.869772 21 H 4.319038 2.244818 2.457240 3.858249 4.895821 22 H 4.187188 2.183521 2.529235 2.189771 2.915988 23 H 2.529231 3.284721 4.187196 1.104452 1.764854 16 17 18 19 20 16 C 0.000000 17 H 1.102751 0.000000 18 C 2.860597 3.869773 0.000000 19 H 3.858245 4.895821 1.078187 0.000000 20 C 2.471547 3.442198 1.341355 2.162332 0.000000 21 H 3.291723 4.226631 2.162331 2.619135 1.078187 22 H 1.104452 1.764854 3.267842 4.124243 2.752797 23 H 2.189771 2.915982 2.752806 3.309776 3.267855 21 22 23 21 H 0.000000 22 H 3.309767 0.000000 23 H 4.124260 2.311779 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267733 1.1684969 1.0611334 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -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 -0.38062 -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 3.773289 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899108 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899108 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.883921 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862709 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865744 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 O 6.483925 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.483926 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862709 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.122500 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858974 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122500 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858974 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.271159 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867850 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159083 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.854599 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.159086 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854599 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858614 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858614 Mulliken charges: 1 1 C 0.226711 2 C 0.100892 3 C 0.100892 4 H 0.116079 5 H 0.137291 6 H 0.134256 7 O -0.483925 8 O -0.483926 9 H 0.137291 10 C -0.122500 11 H 0.141026 12 C -0.122500 13 H 0.141026 14 C -0.271159 15 H 0.132150 16 C -0.271159 17 H 0.132150 18 C -0.159083 19 H 0.145401 20 C -0.159086 21 H 0.145401 22 H 0.141386 23 H 0.141386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.477046 2 C 0.238183 3 C 0.238183 7 O -0.483925 8 O -0.483926 10 C 0.018526 12 C 0.018527 14 C 0.002377 16 C 0.002377 18 C -0.013683 20 C -0.013685 APT charges: 1 1 C 0.226711 2 C 0.100892 3 C 0.100892 4 H 0.116079 5 H 0.137291 6 H 0.134256 7 O -0.483925 8 O -0.483926 9 H 0.137291 10 C -0.122500 11 H 0.141026 12 C -0.122500 13 H 0.141026 14 C -0.271159 15 H 0.132150 16 C -0.271159 17 H 0.132150 18 C -0.159083 19 H 0.145401 20 C -0.159086 21 H 0.145401 22 H 0.141386 23 H 0.141386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.477046 2 C 0.238183 3 C 0.238183 7 O -0.483925 8 O -0.483926 10 C 0.018526 12 C 0.018527 14 C 0.002377 16 C 0.002377 18 C -0.013683 20 C -0.013685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2726 Y= 0.0002 Z= -0.0532 Tot= 2.2732 N-N= 3.879873606228D+02 E-N=-6.995769585925D+02 KE=-3.767439022498D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 0.000 61.820 -5.064 0.002 43.105 This type of calculation cannot be archived. WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 1 hours 15 minutes 18.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 16:50:37 2017.