Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8664. 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 29-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ---------- ex2endoIRC ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99032 -1.3567 0.29062 H 0.8359 -2.43006 0.18833 C 0.60036 -0.70423 1.45241 C 0.60045 0.7037 1.45269 C 0.99081 1.35669 0.29136 H 0.83654 2.43011 0.18958 C 2.08094 -0.77122 -0.57437 H 2.01857 -1.15685 -1.60875 H 3.05442 -1.1369 -0.18247 C 2.081 0.77134 -0.57423 H 2.01813 1.15714 -1.60852 H 3.05469 1.13691 -0.18276 H 0.13882 -1.24981 2.27018 H 0.13863 1.24895 2.27053 C -2.40391 0. 0.32823 H -3.44952 -0.00014 -0.00411 H -2.23741 0.00009 1.41339 O -1.74908 -1.16421 -0.2438 O -1.74938 1.16431 -0.24396 C -0.62265 0.69982 -0.9559 H -0.29515 1.41464 -1.68638 C -0.62243 -0.69954 -0.95584 H -0.29535 -1.41411 -1.68677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990324 -1.356695 0.290621 2 1 0 0.835899 -2.430058 0.188333 3 6 0 0.600360 -0.704229 1.452414 4 6 0 0.600449 0.703699 1.452687 5 6 0 0.990813 1.356687 0.291359 6 1 0 0.836540 2.430111 0.189577 7 6 0 2.080945 -0.771221 -0.574370 8 1 0 2.018573 -1.156848 -1.608753 9 1 0 3.054422 -1.136903 -0.182469 10 6 0 2.081001 0.771340 -0.574225 11 1 0 2.018128 1.157139 -1.608519 12 1 0 3.054693 1.136908 -0.182762 13 1 0 0.138815 -1.249813 2.270176 14 1 0 0.138627 1.248954 2.270526 15 6 0 -2.403910 0.000000 0.328226 16 1 0 -3.449516 -0.000141 -0.004114 17 1 0 -2.237405 0.000087 1.413385 18 8 0 -1.749083 -1.164207 -0.243802 19 8 0 -1.749377 1.164313 -0.243960 20 6 0 -0.622652 0.699820 -0.955899 21 1 0 -0.295148 1.414639 -1.686375 22 6 0 -0.622432 -0.699538 -0.955837 23 1 0 -0.295346 -1.414105 -1.686772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089228 0.000000 3 C 1.388361 2.152177 0.000000 4 C 2.397420 3.387397 1.407928 0.000000 5 C 2.713382 3.791312 2.397473 1.388330 0.000000 6 H 3.791274 4.860169 3.387422 2.152135 1.089219 7 C 1.510114 2.209886 2.510871 2.911394 2.542807 8 H 2.169068 2.499860 3.403959 3.852937 3.314298 9 H 2.128996 2.594530 2.980347 3.476138 3.271236 10 C 2.542846 3.518625 2.911506 2.510972 1.510092 11 H 3.313982 4.182622 3.852800 3.403881 2.169039 12 H 3.271661 4.217109 3.476685 2.980885 2.129012 13 H 2.157575 2.492584 1.086011 2.167396 3.381636 14 H 3.381541 4.284489 2.167355 1.086022 2.157529 15 C 3.655525 4.052297 3.284110 3.284171 3.655968 16 H 4.651805 4.930143 4.361045 4.361178 4.652398 17 H 3.676913 4.105065 2.924123 2.924043 3.677050 18 O 2.797679 2.910541 2.934043 3.447818 3.761427 19 O 3.761279 4.448599 3.448246 2.934699 2.798610 20 C 2.895645 3.637688 3.044188 2.701347 2.142521 21 H 3.638852 4.424420 3.891469 3.340844 2.359764 22 C 2.141610 2.535854 2.700910 3.043928 2.895880 23 H 2.359306 2.414103 3.340764 3.891497 3.639299 6 7 8 9 10 6 H 0.000000 7 C 3.518620 0.000000 8 H 4.182997 1.105688 0.000000 9 H 4.216753 1.111291 1.762858 0.000000 10 C 2.209886 1.542561 2.189076 2.177708 0.000000 11 H 2.499951 2.189060 2.313987 2.893122 1.105693 12 H 2.594458 2.177728 2.892803 2.273811 1.111287 13 H 4.284572 3.477407 4.311406 3.811690 3.993465 14 H 2.492501 3.993387 4.936688 4.495704 3.477577 15 C 4.052799 4.639330 4.964730 5.598816 4.639376 16 H 4.930914 5.612999 5.814880 6.604941 5.613094 17 H 4.105102 4.816039 5.346510 5.642954 4.816021 18 O 4.448863 3.864302 4.007290 4.803974 4.304075 19 O 2.911557 4.304280 4.631187 5.326900 3.864621 20 C 2.536782 3.101445 3.293859 4.182418 2.731397 21 H 2.414766 3.414726 3.460040 4.471210 2.701258 22 C 3.638032 2.731099 2.758684 3.782677 3.101235 23 H 4.424912 2.701388 2.329483 3.682487 3.414814 11 12 13 14 15 11 H 0.000000 12 H 1.762855 0.000000 13 H 4.936548 4.496186 0.000000 14 H 4.311374 3.812429 2.498767 0.000000 15 C 4.964310 5.599108 3.434917 3.434663 0.000000 16 H 5.814511 6.605265 4.428340 4.428205 1.097152 17 H 5.346048 5.643257 2.818291 2.817781 1.097859 18 O 4.630656 5.326830 3.145087 3.963413 1.453063 19 O 4.007015 4.804538 3.964108 3.145531 1.453078 20 C 2.758400 3.783075 3.845577 3.360195 2.304692 21 H 2.328865 3.682312 4.789773 3.984053 3.241404 22 C 3.293296 4.182275 3.359979 3.845159 2.304742 23 H 3.459708 4.471295 3.984084 4.789616 3.241289 16 17 18 19 20 16 H 0.000000 17 H 1.865078 0.000000 18 O 2.074602 2.083341 0.000000 19 O 2.074597 2.083359 2.328520 0.000000 20 C 3.063821 2.951366 2.291403 1.411425 0.000000 21 H 3.844690 3.921968 3.293234 2.063494 1.073229 22 C 3.063876 2.951411 1.411472 2.291444 1.399358 23 H 3.844401 3.922054 2.063483 3.293046 2.260527 21 22 23 21 H 0.000000 22 C 2.260651 0.000000 23 H 2.828744 1.073246 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9532918 1.0814380 0.9943063 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1413421910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.615375493902E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=2.40D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-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 -- -0.94492 -0.86781 -0.80107 -0.78771 -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 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096574 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867944 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174539 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174404 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.096749 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867939 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.264578 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870737 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857820 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.264525 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870739 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857828 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856682 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856697 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786559 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871899 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873670 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425918 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425815 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.993895 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825316 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.993832 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.825341 Mulliken charges: 1 1 C -0.096574 2 H 0.132056 3 C -0.174539 4 C -0.174404 5 C -0.096749 6 H 0.132061 7 C -0.264578 8 H 0.129263 9 H 0.142180 10 C -0.264525 11 H 0.129261 12 H 0.142172 13 H 0.143318 14 H 0.143303 15 C 0.213441 16 H 0.128101 17 H 0.126330 18 O -0.425918 19 O -0.425815 20 C 0.006105 21 H 0.174684 22 C 0.006168 23 H 0.174659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035482 3 C -0.031221 4 C -0.031101 5 C 0.035312 7 C 0.006866 10 C 0.006908 15 C 0.467872 18 O -0.425918 19 O -0.425815 20 C 0.180789 22 C 0.180827 APT charges: 1 1 C -0.096574 2 H 0.132056 3 C -0.174539 4 C -0.174404 5 C -0.096749 6 H 0.132061 7 C -0.264578 8 H 0.129263 9 H 0.142180 10 C -0.264525 11 H 0.129261 12 H 0.142172 13 H 0.143318 14 H 0.143303 15 C 0.213441 16 H 0.128101 17 H 0.126330 18 O -0.425918 19 O -0.425815 20 C 0.006105 21 H 0.174684 22 C 0.006168 23 H 0.174659 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035482 3 C -0.031221 4 C -0.031101 5 C 0.035312 7 C 0.006866 10 C 0.006908 15 C 0.467872 18 O -0.425918 19 O -0.425815 20 C 0.180789 22 C 0.180827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0003 Z= -0.8203 Tot= 1.4153 N-N= 3.821413421910D+02 E-N=-6.880752694526D+02 KE=-3.752891339700D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.127 -0.005 83.076 0.862 -0.013 68.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016467 -0.000001120 -0.000006088 2 1 0.000000769 -0.000001440 0.000002576 3 6 -0.000005450 -0.000011964 0.000006710 4 6 -0.000002379 0.000022307 -0.000005690 5 6 -0.000001660 0.000002206 -0.000000162 6 1 -0.000003199 -0.000003878 -0.000006432 7 6 0.000003208 -0.000001563 -0.000005392 8 1 -0.000001458 0.000001901 -0.000000583 9 1 -0.000000179 -0.000000595 -0.000000136 10 6 -0.000003925 0.000000426 0.000003776 11 1 0.000000193 0.000001555 0.000000306 12 1 -0.000000055 -0.000001099 0.000000854 13 1 -0.000008459 0.000000835 -0.000004012 14 1 0.000005510 0.000001661 0.000002863 15 6 -0.000001105 -0.000003477 0.000000569 16 1 0.000000375 -0.000000147 -0.000000291 17 1 -0.000000847 0.000000899 -0.000000524 18 8 -0.000016947 0.000002547 0.000002030 19 8 0.000012203 -0.000007083 0.000004972 20 6 0.000005329 -0.000002333 0.000008153 21 1 0.000001062 -0.000002471 0.000006720 22 6 -0.000004468 0.000004949 -0.000009022 23 1 0.000005015 -0.000002114 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022307 RMS 0.000005654 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 1.040569 -1.360626 0.299221 2 1 0 0.875262 -2.431125 0.184244 3 6 0 0.639576 -0.709853 1.445189 4 6 0 0.639666 0.709324 1.445465 5 6 0 1.041045 1.360605 0.299949 6 1 0 0.875912 2.431180 0.185495 7 6 0 2.118057 -0.771110 -0.578497 8 1 0 2.052572 -1.157252 -1.612189 9 1 0 3.093828 -1.136045 -0.189762 10 6 0 2.118113 0.771229 -0.578352 11 1 0 2.052128 1.157544 -1.611952 12 1 0 3.094094 1.136052 -0.190052 13 1 0 0.165980 -1.247253 2.261708 14 1 0 0.165795 1.246398 2.262051 15 6 0 -2.366931 0.000001 0.324565 16 1 0 -3.412523 -0.000141 -0.007620 17 1 0 -2.199736 0.000085 1.409594 18 8 0 -1.711317 -1.164616 -0.247252 19 8 0 -1.711614 1.164724 -0.247407 20 6 0 -0.597544 0.692791 -0.971486 21 1 0 -0.242671 1.421419 -1.674730 22 6 0 -0.597338 -0.692501 -0.971429 23 1 0 -0.242845 -1.420898 -1.675122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089272 0.000000 3 C 1.377514 2.146697 0.000000 4 C 2.399852 3.392433 1.419177 0.000000 5 C 2.721232 3.797116 2.399907 1.377490 0.000000 6 H 3.797084 4.862306 3.392459 2.146655 1.089266 7 C 1.509603 2.209517 2.506984 2.910970 2.544765 8 H 2.172326 2.497196 3.397688 3.850929 3.319497 9 H 2.122596 2.595987 2.979607 3.478831 3.269097 10 C 2.544808 3.518708 2.911082 2.507084 1.509586 11 H 3.319189 4.182091 3.850791 3.397609 2.172300 12 H 3.269519 4.217590 3.479373 2.980139 2.122624 13 H 2.151538 2.494091 1.086183 2.172285 3.378633 14 H 3.378536 4.283082 2.172245 1.086193 2.151500 15 C 3.669197 4.054858 3.286149 3.286211 3.669625 16 H 4.666380 4.932707 4.362781 4.362916 4.666959 17 H 3.685653 4.107052 2.926939 2.926860 3.685782 18 O 2.812459 2.912150 2.932211 3.450226 3.775138 19 O 3.775011 4.450660 3.450654 2.932869 2.813379 20 C 2.917985 3.641939 3.055847 2.715256 2.178875 21 H 3.644580 4.421273 3.880023 3.319821 2.356052 22 C 2.178000 2.554788 2.714829 3.055596 2.918209 23 H 2.355592 2.393316 3.319728 3.880043 3.645002 6 7 8 9 10 6 H 0.000000 7 C 3.518703 0.000000 8 H 4.182468 1.105401 0.000000 9 H 4.217234 1.111945 1.762941 0.000000 10 C 2.209516 1.542339 2.189099 2.177318 0.000000 11 H 2.497288 2.189082 2.314796 2.892804 1.105406 12 H 2.595906 2.177338 2.892487 2.272096 1.111940 13 H 4.283169 3.479093 4.309804 3.820258 3.993875 14 H 2.494005 3.993792 4.934287 4.501199 3.479255 15 C 4.055367 4.639531 4.962082 5.601341 4.639577 16 H 4.933487 5.613165 5.812127 6.607273 5.613260 17 H 4.107098 4.815661 5.343475 5.645401 4.815643 18 O 4.450929 3.863765 4.003744 4.805573 4.303680 19 O 2.913178 4.303889 4.628531 5.328145 3.864088 20 C 2.555714 3.109974 3.294886 4.193085 2.745087 21 H 2.394009 3.403226 3.452766 4.458472 2.682926 22 C 3.642296 2.744803 2.765609 3.799005 3.109774 23 H 4.421767 2.683034 2.311365 3.663444 3.403300 11 12 13 14 15 11 H 0.000000 12 H 1.762939 0.000000 13 H 4.934151 4.501680 0.000000 14 H 4.309761 3.820984 2.493650 0.000000 15 C 4.961661 5.601628 3.424004 3.423749 0.000000 16 H 5.811758 6.607593 4.417106 4.416971 1.097092 17 H 5.343014 5.645699 2.806877 2.806371 1.097835 18 O 4.627996 5.328069 3.134637 3.953876 1.453664 19 O 4.003472 4.806136 3.954573 3.135078 1.453675 20 C 2.765312 3.799383 3.847114 3.368224 2.300095 21 H 2.310773 3.663291 4.773296 3.961783 3.245010 22 C 3.294329 4.192949 3.368023 3.846698 2.300134 23 H 3.452428 4.458541 3.961808 4.773132 3.244911 16 17 18 19 20 16 H 0.000000 17 H 1.865301 0.000000 18 O 2.075459 2.083320 0.000000 19 O 2.075452 2.083338 2.329340 0.000000 20 C 3.055046 2.952356 2.283630 1.410023 0.000000 21 H 3.853318 3.919611 3.298817 2.064205 1.073026 22 C 3.055087 2.952393 1.410062 2.283660 1.385292 23 H 3.853048 3.919705 2.064196 3.298651 2.255792 21 22 23 21 H 0.000000 22 C 2.255899 0.000000 23 H 2.842317 1.073039 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9490541 1.0783909 0.9917638 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9765702265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= 0.071571 0.000000 -0.007555 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) = -0.710872696953E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-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=2.32D-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=9.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.33D-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 0.008178518 -0.003135852 0.007026597 2 1 0.000201197 -0.000071915 0.000086390 3 6 0.000540633 -0.002556926 -0.000931847 4 6 0.000544117 0.002567061 -0.000943310 5 6 0.008152072 0.003128628 0.007025549 6 1 0.000197675 0.000066777 0.000077703 7 6 -0.000327702 0.000035925 0.000151385 8 1 -0.000265318 -0.000024162 0.000063718 9 1 0.000121049 0.000067018 -0.000233232 10 6 -0.000334939 -0.000036561 0.000161129 11 1 -0.000263634 0.000027725 0.000064796 12 1 0.000120854 -0.000068546 -0.000232055 13 1 -0.000536261 0.000160389 -0.000259673 14 1 -0.000522076 -0.000157635 -0.000253175 15 6 -0.000646125 -0.000002698 0.000358321 16 1 -0.000044446 -0.000000160 0.000032044 17 1 -0.000016556 0.000000780 0.000019447 18 8 -0.000244023 -0.000320340 0.000613496 19 8 -0.000218614 0.000317541 0.000619282 20 6 -0.007911570 -0.002536202 -0.007682563 21 1 0.000600228 0.000101738 0.000973221 22 6 -0.007930699 0.002544209 -0.007703657 23 1 0.000605619 -0.000106795 0.000966434 ------------------------------------------------------------------- Cartesian Forces: Max 0.008178518 RMS 0.002770436 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 = 0.000019546 at pt 19 Maximum DWI gradient std dev = 0.030184141 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 0.25780 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053862 -1.365462 0.311282 2 1 0 0.879956 -2.433333 0.186478 3 6 0 0.640619 -0.714368 1.443231 4 6 0 0.640727 0.713858 1.443511 5 6 0 1.054289 1.365427 0.311984 6 1 0 0.880522 2.433362 0.187610 7 6 0 2.117692 -0.771063 -0.578218 8 1 0 2.047331 -1.157514 -1.611272 9 1 0 3.096667 -1.134781 -0.194755 10 6 0 2.117739 0.771182 -0.578054 11 1 0 2.046928 1.157852 -1.611003 12 1 0 3.096910 1.134770 -0.194985 13 1 0 0.155381 -1.244777 2.257516 14 1 0 0.155447 1.243975 2.257968 15 6 0 -2.367967 -0.000001 0.325134 16 1 0 -3.413538 -0.000132 -0.006955 17 1 0 -2.200078 0.000087 1.410020 18 8 0 -1.711737 -1.165045 -0.246498 19 8 0 -1.712002 1.165148 -0.246633 20 6 0 -0.610720 0.687699 -0.983898 21 1 0 -0.230208 1.427262 -1.660348 22 6 0 -0.610554 -0.687410 -0.983882 23 1 0 -0.230349 -1.426762 -1.660769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089114 0.000000 3 C 1.369672 2.142791 0.000000 4 C 2.403372 3.397378 1.428227 0.000000 5 C 2.730890 3.804830 2.403412 1.369645 0.000000 6 H 3.804787 4.866696 3.397402 2.142774 1.089104 7 C 1.508726 2.209048 2.504239 2.910980 2.547132 8 H 2.174037 2.494471 3.391933 3.848671 3.324196 9 H 2.117154 2.597189 2.981932 3.483249 3.267895 10 C 2.547155 3.519309 2.911071 2.504311 1.508715 11 H 3.323924 4.182030 3.848539 3.391841 2.174005 12 H 3.268258 4.218028 3.483738 2.982394 2.117197 13 H 2.147012 2.495371 1.086209 2.175871 3.377321 14 H 3.377262 4.282357 2.175844 1.086214 2.146979 15 C 3.684235 4.060706 3.288168 3.288252 3.684617 16 H 4.682207 4.938823 4.364558 4.364711 4.682729 17 H 3.695954 4.111593 2.929354 2.929295 3.696044 18 O 2.828396 2.917686 2.931190 3.452607 3.790263 19 O 3.790153 4.455884 3.452977 2.931823 2.829228 20 C 2.943433 3.651403 3.069626 2.731139 2.216051 21 H 3.651776 4.421248 3.870029 3.301729 2.354538 22 C 2.215284 2.576744 2.730758 3.069445 2.943656 23 H 2.354133 2.378715 3.301652 3.870088 3.652173 6 7 8 9 10 6 H 0.000000 7 C 3.519293 0.000000 8 H 4.182321 1.105214 0.000000 9 H 4.217718 1.112531 1.762993 0.000000 10 C 2.209024 1.542245 2.189147 2.176675 0.000000 11 H 2.494482 2.189147 2.315365 2.892036 1.105220 12 H 2.597132 2.176680 2.891721 2.269550 1.112526 13 H 4.282411 3.480870 4.307507 3.831044 3.994420 14 H 2.495347 3.994338 4.931267 4.508338 3.480968 15 C 4.061139 4.640228 4.958261 5.605375 4.640261 16 H 4.939504 5.613839 5.808137 6.611011 5.613920 17 H 4.111595 4.815694 5.339357 5.649668 4.815659 18 O 4.456096 3.863908 3.999156 4.808778 4.303927 19 O 2.918581 4.304117 4.624887 5.330634 3.864190 20 C 2.577514 3.120385 3.296004 4.205818 2.759741 21 H 2.379267 3.393564 3.445382 4.447485 2.667331 22 C 3.651701 2.759509 2.771095 3.816589 3.120219 23 H 4.421662 2.667425 2.294073 3.647395 3.393633 11 12 13 14 15 11 H 0.000000 12 H 1.762981 0.000000 13 H 4.931127 4.508835 0.000000 14 H 4.307441 3.831594 2.488752 0.000000 15 C 4.957877 5.605632 3.413334 3.413347 0.000000 16 H 5.807804 6.611300 4.406150 4.406283 1.097043 17 H 5.338920 5.649924 2.795733 2.795491 1.097800 18 O 4.624422 5.330562 3.124512 3.944883 1.454211 19 O 3.998889 4.809286 3.945329 3.125157 1.454228 20 C 2.770812 3.816907 3.850733 3.377299 2.296609 21 H 2.293549 3.647267 4.757955 3.941513 3.247958 22 C 3.295524 4.205709 3.376977 3.850531 2.296640 23 H 3.445097 4.447541 3.941429 4.757958 3.247901 16 17 18 19 20 16 H 0.000000 17 H 1.865557 0.000000 18 O 2.076182 2.083282 0.000000 19 O 2.076186 2.083288 2.330193 0.000000 20 C 3.046853 2.954609 2.277862 1.408665 0.000000 21 H 3.860667 3.917191 3.303628 2.064705 1.072067 22 C 3.046877 2.954659 1.408713 2.277871 1.375109 23 H 3.860449 3.917330 2.064743 3.303493 2.252505 21 22 23 21 H 0.000000 22 C 2.252578 0.000000 23 H 2.854024 1.072088 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9431515 1.0746732 0.9887096 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7320401903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= 0.000081 0.000001 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) = -0.943286930220E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-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=7.77D-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=9.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.42D-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 0.012862068 -0.004909344 0.010926484 2 1 0.000468529 -0.000197953 0.000241091 3 6 0.000806320 -0.003499010 -0.001262138 4 6 0.000815863 0.003505251 -0.001256265 5 6 0.012835911 0.004897644 0.010906415 6 1 0.000467184 0.000197208 0.000240006 7 6 -0.000214876 0.000012913 0.000394025 8 1 -0.000463000 -0.000024313 0.000098910 9 1 0.000252017 0.000119269 -0.000452360 10 6 -0.000217546 -0.000012783 0.000399506 11 1 -0.000461443 0.000025017 0.000099621 12 1 0.000250722 -0.000119103 -0.000449698 13 1 -0.000814795 0.000218964 -0.000357386 14 1 -0.000810695 -0.000216779 -0.000354625 15 6 -0.001067128 0.000000941 0.000590678 16 1 -0.000084072 0.000000517 0.000057587 17 1 -0.000032366 -0.000000527 0.000033617 18 8 -0.000654959 -0.000534014 0.000977669 19 8 -0.000645891 0.000534087 0.000994084 20 6 -0.012465103 -0.003632850 -0.012124469 21 1 0.000830055 0.000272140 0.001218191 22 6 -0.012488241 0.003635802 -0.012140371 23 1 0.000831446 -0.000273078 0.001219427 ------------------------------------------------------------------- Cartesian Forces: Max 0.012862068 RMS 0.004325288 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 = 0.000015885 at pt 45 Maximum DWI gradient std dev = 0.018958962 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.51556 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067536 -1.370612 0.322962 2 1 0 0.886921 -2.436279 0.190329 3 6 0 0.641499 -0.718026 1.441892 4 6 0 0.641614 0.717522 1.442177 5 6 0 1.067937 1.370565 0.323645 6 1 0 0.887476 2.436304 0.191452 7 6 0 2.117641 -0.771066 -0.577720 8 1 0 2.041171 -1.157702 -1.610150 9 1 0 3.100376 -1.133268 -0.201004 10 6 0 2.117685 0.771185 -0.577552 11 1 0 2.040786 1.158046 -1.609872 12 1 0 3.100602 1.133260 -0.201206 13 1 0 0.145116 -1.242352 2.253484 14 1 0 0.145224 1.241568 2.253952 15 6 0 -2.369124 0.000000 0.325770 16 1 0 -3.414705 -0.000126 -0.006181 17 1 0 -2.200526 0.000080 1.410496 18 8 0 -1.712390 -1.165483 -0.245709 19 8 0 -1.712650 1.165586 -0.245832 20 6 0 -0.624072 0.683741 -0.996771 21 1 0 -0.219894 1.432425 -1.647722 22 6 0 -0.623928 -0.683448 -0.996769 23 1 0 -0.220015 -1.431940 -1.648130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088972 0.000000 3 C 1.363592 2.139869 0.000000 4 C 2.407148 3.402024 1.435548 0.000000 5 C 2.741177 3.813476 2.407184 1.363573 0.000000 6 H 3.813440 4.872583 3.402044 2.139853 1.088964 7 C 1.507781 2.208507 2.502128 2.911106 2.549690 8 H 2.174907 2.491742 3.386349 3.846028 3.328495 9 H 2.112655 2.598146 2.986237 3.488693 3.267299 10 C 2.549713 3.520263 2.911191 2.502193 1.507774 11 H 3.328239 4.182261 3.845896 3.386259 2.174876 12 H 3.267642 4.218447 3.489158 2.986665 2.112702 13 H 2.143414 2.496466 1.086275 2.178494 3.376864 14 H 3.376814 4.281964 2.178472 1.086281 2.143391 15 C 3.699894 4.068861 3.290158 3.290250 3.700248 16 H 4.698622 4.947469 4.366358 4.366519 4.699112 17 H 3.706988 4.117886 2.931513 2.931466 3.707064 18 O 2.844900 2.925999 2.930701 3.454853 3.806037 19 O 3.805952 4.463345 3.455203 2.931331 2.845696 20 C 2.970455 3.664265 3.084429 2.748013 2.253468 21 H 3.660340 4.423838 3.861625 3.286451 2.355551 22 C 2.252761 2.600824 2.747648 3.084278 2.970668 23 H 2.355155 2.369375 3.286354 3.861683 3.660704 6 7 8 9 10 6 H 0.000000 7 C 3.520250 0.000000 8 H 4.182542 1.105100 0.000000 9 H 4.218151 1.113047 1.763010 0.000000 10 C 2.208484 1.542252 2.189228 2.175871 0.000000 11 H 2.491753 2.189228 2.315748 2.890979 1.105106 12 H 2.598082 2.175876 2.890679 2.266528 1.113041 13 H 4.282007 3.482626 4.304632 3.843172 3.995012 14 H 2.496445 3.994934 4.927718 4.516590 3.482712 15 C 4.069282 4.641325 4.953661 5.610456 4.641354 16 H 4.948132 5.614967 5.803385 6.615757 5.615044 17 H 4.117889 4.816040 5.334487 5.655172 4.816003 18 O 4.463550 3.864574 3.993868 4.813081 4.304681 19 O 2.926875 4.304870 4.620628 5.334038 3.864849 20 C 2.601562 3.131942 3.297069 4.219749 2.774999 21 H 2.369937 3.385904 3.438399 4.438464 2.654576 22 C 3.664568 2.774793 2.775591 3.834842 3.131795 23 H 4.424242 2.654650 2.278072 3.634333 3.385962 11 12 13 14 15 11 H 0.000000 12 H 1.762999 0.000000 13 H 4.927575 4.517071 0.000000 14 H 4.304564 3.843669 2.483920 0.000000 15 C 4.953290 5.610693 3.403075 3.403134 0.000000 16 H 5.803065 6.616028 4.395627 4.395805 1.097010 17 H 5.334064 5.655408 2.785014 2.784826 1.097750 18 O 4.620179 5.333956 3.114836 3.936106 1.454730 19 O 3.993613 4.813568 3.936502 3.115508 1.454743 20 C 2.775306 3.835126 3.855599 3.386767 2.293866 21 H 2.277584 3.634226 4.744162 3.923365 3.250492 22 C 3.296619 4.219653 3.386435 3.855447 2.293887 23 H 3.438127 4.438507 3.923246 4.744186 3.250447 16 17 18 19 20 16 H 0.000000 17 H 1.865798 0.000000 18 O 2.076850 2.083226 0.000000 19 O 2.076850 2.083231 2.331069 0.000000 20 C 3.039174 2.957623 2.273359 1.407511 0.000000 21 H 3.866998 3.914998 3.307916 2.065143 1.071272 22 C 3.039183 2.957667 1.407550 2.273357 1.367189 23 H 3.866799 3.915137 2.065180 3.307801 2.250253 21 22 23 21 H 0.000000 22 C 2.250311 0.000000 23 H 2.864366 1.071288 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9364596 1.0705242 0.9853612 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4393536860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.124580799893E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=7.41D-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=9.21D-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 0.015293399 -0.005909818 0.012431906 2 1 0.000777555 -0.000312209 0.000450180 3 6 0.000795268 -0.003330345 -0.000941563 4 6 0.000803562 0.003336588 -0.000937197 5 6 0.015265695 0.005895105 0.012411951 6 1 0.000776448 0.000311784 0.000449229 7 6 0.000160399 -0.000043080 0.000695502 8 1 -0.000624036 -0.000012192 0.000129114 9 1 0.000376399 0.000156754 -0.000651407 10 6 0.000157244 0.000043157 0.000700049 11 1 -0.000622441 0.000012827 0.000129838 12 1 0.000374898 -0.000156461 -0.000648832 13 1 -0.000918606 0.000235906 -0.000389881 14 1 -0.000914899 -0.000234291 -0.000388398 15 6 -0.001363110 0.000001207 0.000752770 16 1 -0.000114142 0.000000497 0.000077970 17 1 -0.000048808 -0.000000608 0.000044277 18 8 -0.001163191 -0.000628446 0.001170514 19 8 -0.001155891 0.000630345 0.001188048 20 6 -0.014675675 -0.003233240 -0.014491570 21 1 0.000758520 0.000307088 0.001161780 22 6 -0.014698924 0.003237616 -0.014507618 23 1 0.000760335 -0.000308183 0.001163338 ------------------------------------------------------------------- Cartesian Forces: Max 0.015293399 RMS 0.005054777 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 = 0.010362954 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.77335 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081489 -1.375932 0.334286 2 1 0 0.896526 -2.440001 0.196101 3 6 0 0.642220 -0.720915 1.441094 4 6 0 0.642343 0.720417 1.441382 5 6 0 1.081865 1.375870 0.334951 6 1 0 0.897070 2.440020 0.197214 7 6 0 2.117979 -0.771120 -0.576998 8 1 0 2.034034 -1.157727 -1.608824 9 1 0 3.104979 -1.131606 -0.208615 10 6 0 2.118020 0.771239 -0.576826 11 1 0 2.033666 1.158077 -1.608538 12 1 0 3.105188 1.131601 -0.208790 13 1 0 0.135287 -1.240052 2.249627 14 1 0 0.135431 1.239284 2.250108 15 6 0 -2.370402 0.000001 0.326470 16 1 0 -3.416042 -0.000121 -0.005268 17 1 0 -2.201093 0.000073 1.411022 18 8 0 -1.713324 -1.165914 -0.244912 19 8 0 -1.713580 1.166019 -0.245023 20 6 0 -0.637518 0.680828 -1.009985 21 1 0 -0.212231 1.436823 -1.637464 22 6 0 -0.637394 -0.680530 -1.009996 23 1 0 -0.212331 -1.436352 -1.637858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088829 0.000000 3 C 1.359054 2.137741 0.000000 4 C 2.411055 3.406402 1.441332 0.000000 5 C 2.751802 3.822892 2.411089 1.359040 0.000000 6 H 3.822864 4.880021 3.406420 2.137727 1.088823 7 C 1.506834 2.207893 2.500616 2.911364 2.552401 8 H 2.175002 2.489157 3.380821 3.842914 3.332267 9 H 2.109253 2.598645 2.992555 3.495290 3.267398 10 C 2.552423 3.521579 2.911444 2.500674 1.506829 11 H 3.332027 4.182818 3.842783 3.380731 2.174973 12 H 3.267722 4.218822 3.495732 2.992949 2.109302 13 H 2.140629 2.497265 1.086375 2.180322 3.377136 14 H 3.377093 4.281980 2.180303 1.086380 2.140612 15 C 3.716020 4.079636 3.292112 3.292212 3.716348 16 H 4.715499 4.959013 4.368180 4.368347 4.715959 17 H 3.718615 4.126165 2.933455 2.933419 3.718677 18 O 2.861915 2.937534 2.930738 3.457021 3.822302 19 O 3.822240 4.473323 3.457355 2.931364 2.862677 20 C 2.998718 3.680694 3.100064 2.765649 2.290899 21 H 3.670572 4.429567 3.855313 3.274573 2.359835 22 C 2.290248 2.627416 2.765300 3.099941 2.998920 23 H 2.359443 2.366491 3.274454 3.855365 3.670901 6 7 8 9 10 6 H 0.000000 7 C 3.521569 0.000000 8 H 4.183091 1.105069 0.000000 9 H 4.218539 1.113474 1.763006 0.000000 10 C 2.207870 1.542358 2.189288 2.174967 0.000000 11 H 2.489170 2.189289 2.315804 2.889661 1.105074 12 H 2.598574 2.174972 2.889374 2.263206 1.113468 13 H 4.282014 3.484362 4.301124 3.856655 3.995668 14 H 2.497246 3.995592 4.923588 4.525998 3.484435 15 C 4.080046 4.642893 4.948208 5.616641 4.642918 16 H 4.959659 5.616645 5.797825 6.621580 5.616717 17 H 4.126170 4.816778 5.328816 5.662007 4.816739 18 O 4.473521 3.865880 3.987858 4.818562 4.306033 19 O 2.938391 4.306223 4.615664 5.338437 3.866148 20 C 2.628126 3.144582 3.297891 4.234784 2.790841 21 H 2.367064 3.380751 3.431940 4.431965 2.645378 22 C 3.681001 2.790658 2.779000 3.853704 3.144452 23 H 4.429957 2.645431 2.263765 3.624934 3.380796 11 12 13 14 15 11 H 0.000000 12 H 1.762996 0.000000 13 H 4.923445 4.526463 0.000000 14 H 4.301051 3.857102 2.479337 0.000000 15 C 4.947849 5.616859 3.393338 3.393436 0.000000 16 H 5.797517 6.621831 4.385649 4.385864 1.097001 17 H 5.328405 5.662222 2.774859 2.774717 1.097688 18 O 4.615229 5.338345 3.105734 3.927849 1.455193 19 O 3.987616 4.819027 3.928201 3.106427 1.455204 20 C 2.778715 3.853954 3.861616 3.396694 2.291839 21 H 2.263313 3.624850 4.732431 3.908082 3.252568 22 C 3.297467 4.234698 3.396358 3.861506 2.291852 23 H 3.431679 4.431991 3.907930 4.732468 3.252533 16 17 18 19 20 16 H 0.000000 17 H 1.866006 0.000000 18 O 2.077438 2.083162 0.000000 19 O 2.077436 2.083167 2.331932 0.000000 20 C 3.032052 2.961329 2.270055 1.406586 0.000000 21 H 3.872115 3.913194 3.311604 2.065496 1.070574 22 C 3.032049 2.961369 1.406618 2.270045 1.361358 23 H 3.871934 3.913331 2.065530 3.311506 2.248880 21 22 23 21 H 0.000000 22 C 2.248925 0.000000 23 H 2.873175 1.070586 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291214 1.0659528 0.9817330 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1001369461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.157722102728E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=7.00D-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=8.62D-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=5.06D-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 0.016185862 -0.006197881 0.012708508 2 1 0.001066337 -0.000401458 0.000657189 3 6 0.000706587 -0.002767429 -0.000531236 4 6 0.000713546 0.002772895 -0.000528166 5 6 0.016158892 0.006182824 0.012689135 6 1 0.001065280 0.000400868 0.000656339 7 6 0.000638980 -0.000098828 0.000974050 8 1 -0.000740425 0.000007042 0.000155532 9 1 0.000469912 0.000171632 -0.000808313 10 6 0.000635214 0.000098566 0.000977780 11 1 -0.000738859 -0.000006502 0.000156189 12 1 0.000468308 -0.000171213 -0.000805805 13 1 -0.000909851 0.000227766 -0.000384431 14 1 -0.000906840 -0.000226269 -0.000383270 15 6 -0.001550404 0.000001267 0.000849747 16 1 -0.000136539 0.000000488 0.000096500 17 1 -0.000060936 -0.000000637 0.000051271 18 8 -0.001641433 -0.000631742 0.001202970 19 8 -0.001634976 0.000635047 0.001220983 20 6 -0.015427231 -0.002471530 -0.015406777 21 1 0.000542530 0.000281706 0.000936091 22 6 -0.015448250 0.002476021 -0.015422117 23 1 0.000544296 -0.000282633 0.000937832 ------------------------------------------------------------------- Cartesian Forces: Max 0.016185862 RMS 0.005287703 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 = 0.007219030 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.03115 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095582 -1.381224 0.345326 2 1 0 0.908767 -2.444397 0.203806 3 6 0 0.642831 -0.723175 1.440688 4 6 0 0.642959 0.722681 1.440979 5 6 0 1.095936 1.381150 0.345975 6 1 0 0.909299 2.444410 0.204911 7 6 0 2.118731 -0.771213 -0.576061 8 1 0 2.025991 -1.157556 -1.607276 9 1 0 3.110343 -1.129935 -0.217482 10 6 0 2.118768 0.771332 -0.575886 11 1 0 2.025639 1.157912 -1.606983 12 1 0 3.110534 1.129934 -0.217632 13 1 0 0.126070 -1.237918 2.245973 14 1 0 0.126243 1.237164 2.246464 15 6 0 -2.371793 0.000002 0.327226 16 1 0 -3.417552 -0.000116 -0.004180 17 1 0 -2.201746 0.000067 1.411592 18 8 0 -1.714532 -1.166317 -0.244147 19 8 0 -1.714784 1.166424 -0.244247 20 6 0 -0.651000 0.678719 -1.023386 21 1 0 -0.207355 1.440448 -1.629845 22 6 0 -0.650893 -0.678418 -1.023410 23 1 0 -0.207437 -1.439988 -1.630224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088698 0.000000 3 C 1.355666 2.136166 0.000000 4 C 2.414900 3.410518 1.445856 0.000000 5 C 2.762374 3.832760 2.414929 1.355656 0.000000 6 H 3.832739 4.888807 3.410534 2.136153 1.088694 7 C 1.505955 2.207204 2.499573 2.911713 2.555176 8 H 2.174475 2.486799 3.375190 3.839261 3.335449 9 H 2.106931 2.598505 3.000599 3.502950 3.268159 10 C 2.555198 3.523199 2.911788 2.499625 1.505953 11 H 3.335225 4.183657 3.839133 3.375100 2.174449 12 H 3.268466 4.219150 3.503369 3.000962 2.106981 13 H 2.138446 2.497730 1.086502 2.181545 3.377891 14 H 3.377854 4.282369 2.181528 1.086506 2.138433 15 C 3.732399 4.092969 3.294046 3.294152 3.732702 16 H 4.732652 4.973410 4.370031 4.370203 4.733083 17 H 3.730584 4.136356 2.935225 2.935197 3.730635 18 O 2.879307 2.952262 2.931247 3.459152 3.838823 19 O 3.838784 4.485733 3.459471 2.931867 2.880037 20 C 3.027753 3.700368 3.116242 2.783767 2.328163 21 H 3.682496 4.438471 3.851267 3.266219 2.367689 22 C 2.327563 2.656554 2.783434 3.116142 3.027944 23 H 2.367300 2.370320 3.266080 3.851311 3.682792 6 7 8 9 10 6 H 0.000000 7 C 3.523191 0.000000 8 H 4.183919 1.105109 0.000000 9 H 4.218880 1.113802 1.762983 0.000000 10 C 2.207182 1.542545 2.189288 2.174049 0.000000 11 H 2.486815 2.189289 2.315468 2.888172 1.105114 12 H 2.598427 2.174053 2.887898 2.259869 1.113796 13 H 4.282396 3.486028 4.296940 3.871196 3.996351 14 H 2.497711 3.996278 4.918845 4.536412 3.486089 15 C 4.093367 4.644944 4.941938 5.623813 4.644965 16 H 4.974040 5.618903 5.791524 6.628379 5.618970 17 H 4.136363 4.817900 5.322351 5.670015 4.817859 18 O 4.485922 3.867840 3.981170 4.825086 4.307984 19 O 2.953101 4.308176 4.610004 5.343766 3.868101 20 C 2.657238 3.158134 3.298351 4.250695 2.807214 21 H 2.370905 3.378251 3.426072 4.428178 2.639962 22 C 3.700679 2.807053 2.781399 3.873020 3.158017 23 H 4.438847 2.639995 2.251332 3.619342 3.378282 11 12 13 14 15 11 H 0.000000 12 H 1.762974 0.000000 13 H 4.918702 4.536860 0.000000 14 H 4.296864 3.871597 2.475082 0.000000 15 C 4.941591 5.624013 3.384280 3.384409 0.000000 16 H 5.791229 6.628611 4.376369 4.376614 1.097016 17 H 5.321952 5.670211 2.765416 2.765313 1.097617 18 O 4.609581 5.343664 3.097361 3.920245 1.455596 19 O 3.980940 4.825530 3.920561 3.098068 1.455604 20 C 2.781116 3.873238 3.868597 3.407035 2.290402 21 H 2.250913 3.619276 4.723006 3.895945 3.254198 22 C 3.297951 4.250617 3.406696 3.868523 2.290408 23 H 3.425821 4.428188 3.895762 4.723049 3.254170 16 17 18 19 20 16 H 0.000000 17 H 1.866171 0.000000 18 O 2.077952 2.083098 0.000000 19 O 2.077948 2.083104 2.332741 0.000000 20 C 3.025460 2.965552 2.267702 1.405899 0.000000 21 H 3.876000 3.911858 3.314659 2.065748 1.069974 22 C 3.025447 2.965590 1.405925 2.267687 1.357137 23 H 3.875834 3.911991 2.065779 3.314576 2.248092 21 22 23 21 H 0.000000 22 C 2.248128 0.000000 23 H 2.880436 1.069984 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9213947 1.0610153 0.9778784 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7233997355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.191384268351E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=6.61D-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=2.88D-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 0.016132106 -0.005987612 0.012359982 2 1 0.001304434 -0.000457729 0.000834001 3 6 0.000615146 -0.002155707 -0.000198487 4 6 0.000620655 0.002160493 -0.000196493 5 6 0.016106992 0.005973286 0.012342009 6 1 0.001303320 0.000456981 0.000833138 7 6 0.001114331 -0.000137573 0.001195894 8 1 -0.000814381 0.000028582 0.000178542 9 1 0.000526270 0.000164615 -0.000915254 10 6 0.001110044 0.000136910 0.001198938 11 1 -0.000812893 -0.000028140 0.000179124 12 1 0.000524651 -0.000164124 -0.000912868 13 1 -0.000837218 0.000205845 -0.000357557 14 1 -0.000834728 -0.000204495 -0.000356614 15 6 -0.001654872 0.000001195 0.000898911 16 1 -0.000152470 0.000000477 0.000114233 17 1 -0.000066425 -0.000000624 0.000054891 18 8 -0.002036975 -0.000568608 0.001108880 19 8 -0.002030671 0.000572872 0.001126858 20 6 -0.015332755 -0.001755110 -0.015384776 21 1 0.000282170 0.000231577 0.000646832 22 6 -0.015350493 0.001759190 -0.015398726 23 1 0.000283761 -0.000232301 0.000648543 ------------------------------------------------------------------- Cartesian Forces: Max 0.016132106 RMS 0.005232691 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 = 0.005228852 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.28896 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109720 -1.386332 0.356137 2 1 0 0.923529 -2.449329 0.213363 3 6 0 0.643371 -0.724936 1.440557 4 6 0 0.643503 0.724447 1.440849 5 6 0 1.110052 1.386246 0.356771 6 1 0 0.924049 2.449334 0.214458 7 6 0 2.119899 -0.771332 -0.574929 8 1 0 2.017147 -1.157175 -1.605489 9 1 0 3.116301 -1.128395 -0.227438 10 6 0 2.119932 0.771450 -0.574751 11 1 0 2.016810 1.157534 -1.605189 12 1 0 3.116475 1.128400 -0.227564 13 1 0 0.117600 -1.235978 2.242552 14 1 0 0.117797 1.235237 2.243052 15 6 0 -2.373286 0.000003 0.328033 16 1 0 -3.419238 -0.000111 -0.002878 17 1 0 -2.202436 0.000060 1.412195 18 8 0 -1.716006 -1.166672 -0.243458 19 8 0 -1.716253 1.166783 -0.243545 20 6 0 -0.664487 0.677201 -1.036841 21 1 0 -0.205225 1.443341 -1.624945 22 6 0 -0.664394 -0.676897 -1.036876 23 1 0 -0.205289 -1.442890 -1.625307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088584 0.000000 3 C 1.353104 2.134953 0.000000 4 C 2.418542 3.414380 1.449383 0.000000 5 C 2.772578 3.842785 2.418568 1.353097 0.000000 6 H 3.842770 4.898664 3.414394 2.134942 1.088580 7 C 1.505181 2.206441 2.498893 2.912122 2.557928 8 H 2.173457 2.484731 3.369345 3.835045 3.338005 9 H 2.105579 2.597580 3.010045 3.511543 3.269519 10 C 2.557949 3.525042 2.912193 2.498939 1.505180 11 H 3.337794 4.184718 3.834918 3.369256 2.173432 12 H 3.269809 4.219428 3.511940 3.010377 2.105627 13 H 2.136696 2.497870 1.086645 2.182331 3.378934 14 H 3.378903 4.283091 2.182317 1.086648 2.136686 15 C 3.748872 4.108694 3.295977 3.296088 3.749152 16 H 4.749944 4.990497 4.371919 4.372094 4.750348 17 H 3.742688 4.148296 2.936842 2.936823 3.742727 18 O 2.896979 2.970023 2.932183 3.461287 3.855421 19 O 3.855404 4.500387 3.461593 2.932797 2.897679 20 C 3.057183 3.722901 3.132727 2.802145 2.365139 21 H 3.696054 4.450432 3.849525 3.261325 2.379162 22 C 2.364585 2.688143 2.801826 3.132647 3.057362 23 H 2.378775 2.380726 3.261166 3.849560 3.696318 6 7 8 9 10 6 H 0.000000 7 C 3.525036 0.000000 8 H 4.184971 1.105209 0.000000 9 H 4.219170 1.114029 1.762950 0.000000 10 C 2.206419 1.542782 2.189196 2.173198 0.000000 11 H 2.484752 2.189198 2.314709 2.886616 1.105214 12 H 2.597496 2.173202 2.886356 2.256795 1.114024 13 H 4.283113 3.487592 4.292076 3.886469 3.997037 14 H 2.497852 3.996967 4.913495 4.547648 3.487644 15 C 4.109080 4.647473 4.934924 5.631820 4.647489 16 H 4.991108 5.621749 5.784587 6.636018 5.621811 17 H 4.148303 4.819365 5.315119 5.678976 4.819322 18 O 4.500564 3.870443 3.973871 4.832485 4.310510 19 O 2.970842 4.310704 4.603689 5.349924 3.870698 20 C 2.688800 3.172446 3.298403 4.267279 2.824075 21 H 2.381320 3.378389 3.420819 4.427120 2.638314 22 C 3.723212 2.823933 2.782921 3.892646 3.172339 23 H 4.450792 2.638330 2.240815 3.617445 3.378406 11 12 13 14 15 11 H 0.000000 12 H 1.762941 0.000000 13 H 4.913351 4.548078 0.000000 14 H 4.291998 3.886827 2.471215 0.000000 15 C 4.934589 5.632001 3.376025 3.376181 0.000000 16 H 5.784303 6.636231 4.367900 4.368170 1.097050 17 H 5.314733 5.679152 2.756782 2.756713 1.097542 18 O 4.603277 5.349811 3.089848 3.913404 1.455936 19 O 3.973653 4.832907 3.913689 3.090565 1.455942 20 C 2.782641 3.892837 3.876381 3.417757 2.289426 21 H 2.240427 3.617395 4.715984 3.887036 3.255431 22 C 3.298025 4.267206 3.417417 3.876339 2.289428 23 H 3.420575 4.427113 3.886825 4.716032 3.255409 16 17 18 19 20 16 H 0.000000 17 H 1.866291 0.000000 18 O 2.078400 2.083042 0.000000 19 O 2.078394 2.083048 2.333455 0.000000 20 C 3.019352 2.970115 2.266058 1.405426 0.000000 21 H 3.878729 3.911027 3.317098 2.065903 1.069466 22 C 3.019331 2.970150 1.405447 2.266040 1.354098 23 H 3.878577 3.911153 2.065931 3.317028 2.247653 21 22 23 21 H 0.000000 22 C 2.247681 0.000000 23 H 2.886231 1.069474 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9134972 1.0557660 0.9738453 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3178533760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.224243257470E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 0.015530954 -0.005473463 0.011700387 2 1 0.001478950 -0.000481469 0.000967142 3 6 0.000546066 -0.001626233 0.000028145 4 6 0.000550154 0.001630414 0.000029367 5 6 0.015508267 0.005460461 0.011684187 6 1 0.001477758 0.000480599 0.000966235 7 6 0.001528075 -0.000154357 0.001350074 8 1 -0.000850246 0.000048776 0.000198248 9 1 0.000548153 0.000141716 -0.000973460 10 6 0.001523472 0.000153313 0.001352530 11 1 -0.000848871 -0.000048438 0.000198742 12 1 0.000546594 -0.000141194 -0.000971240 13 1 -0.000733058 0.000177380 -0.000319338 14 1 -0.000731025 -0.000176193 -0.000318553 15 6 -0.001697858 0.000001076 0.000915229 16 1 -0.000163118 0.000000461 0.000131491 17 1 -0.000064321 -0.000000588 0.000055717 18 8 -0.002337483 -0.000465235 0.000923696 19 8 -0.002330996 0.000470045 0.000941333 20 6 -0.014769107 -0.001203460 -0.014783377 21 1 0.000034781 0.000177532 0.000358661 22 6 -0.014783302 0.001206930 -0.014795450 23 1 0.000036158 -0.000178070 0.000360234 ------------------------------------------------------------------- Cartesian Forces: Max 0.015530954 RMS 0.005015152 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 = 0.003920430 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54678 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123844 -1.391141 0.366757 2 1 0 0.940605 -2.454639 0.224611 3 6 0 0.643875 -0.726311 1.440615 4 6 0 0.644011 0.725825 1.440909 5 6 0 1.124156 1.391043 0.367377 6 1 0 0.941112 2.454634 0.225697 7 6 0 2.121470 -0.771461 -0.573623 8 1 0 2.007638 -1.156587 -1.603447 9 1 0 3.122685 -1.127096 -0.238284 10 6 0 2.121499 0.771578 -0.573444 11 1 0 2.007315 1.156949 -1.603141 12 1 0 3.122841 1.127106 -0.238387 13 1 0 0.109962 -1.234254 2.239395 14 1 0 0.110180 1.233525 2.239902 15 6 0 -2.374873 0.000004 0.328885 16 1 0 -3.421100 -0.000106 -0.001322 17 1 0 -2.203096 0.000054 1.412822 18 8 0 -1.717733 -1.166966 -0.242886 19 8 0 -1.717976 1.167080 -0.242961 20 6 0 -0.677965 0.676106 -1.050235 21 1 0 -0.205662 1.445583 -1.622672 22 6 0 -0.677884 -0.675798 -1.050281 23 1 0 -0.205711 -1.445139 -1.623020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088490 0.000000 3 C 1.351125 2.133971 0.000000 4 C 2.421898 3.417997 1.452136 0.000000 5 C 2.782184 3.852706 2.421920 1.351120 0.000000 6 H 3.852698 4.909274 3.418010 2.133961 1.088487 7 C 1.504519 2.205608 2.498496 2.912574 2.560574 8 H 2.172053 2.483001 3.363228 3.830281 3.339926 9 H 2.105033 2.595788 3.020568 3.520913 3.271386 10 C 2.560595 3.527021 2.912641 2.498536 1.504518 11 H 3.339729 4.185943 3.830156 3.363139 2.172030 12 H 3.271659 4.219646 3.521288 3.020870 2.105078 13 H 2.135261 2.497731 1.086793 2.182820 3.380123 14 H 3.380097 4.284105 2.182807 1.086795 2.135253 15 C 3.765334 4.126566 3.297927 3.298041 3.765591 16 H 4.767282 5.010016 4.373852 4.374030 4.767661 17 H 3.754757 4.161757 2.938303 2.938291 3.754785 18 O 2.914872 2.990555 2.933521 3.463475 3.871972 19 O 3.871975 4.517027 3.463770 2.934127 2.915542 20 C 3.086729 3.747875 3.149345 2.820619 2.401750 21 H 3.711121 4.465212 3.850009 3.259681 2.394094 22 C 2.401237 2.721973 2.820313 3.149282 3.086897 23 H 2.393709 2.397263 3.259504 3.850035 3.711355 6 7 8 9 10 6 H 0.000000 7 C 3.527017 0.000000 8 H 4.186187 1.105358 0.000000 9 H 4.219399 1.114164 1.762915 0.000000 10 C 2.205588 1.543039 2.188993 2.172479 0.000000 11 H 2.483027 2.188996 2.313536 2.885090 1.105362 12 H 2.595698 2.172483 2.884842 2.254201 1.114158 13 H 4.284121 3.489042 4.286565 3.902163 3.997713 14 H 2.497714 3.997646 4.907577 4.559509 3.489085 15 C 4.126938 4.650460 4.927273 5.640495 4.650472 16 H 5.010607 5.625176 5.777150 6.644350 5.625231 17 H 4.161764 4.821107 5.307163 5.688635 4.821060 18 O 4.517191 3.873666 3.966059 4.840585 4.313574 19 O 2.991352 4.313771 4.596798 5.356796 3.873914 20 C 2.722605 3.187389 3.298071 4.284360 2.841381 21 H 2.397862 3.381025 3.416190 4.428668 2.640235 22 C 3.748183 2.841256 2.783735 3.912459 3.187290 23 H 4.465556 2.640236 2.232165 3.618959 3.381028 11 12 13 14 15 11 H 0.000000 12 H 1.762907 0.000000 13 H 4.907432 4.559919 0.000000 14 H 4.286486 3.902482 2.467780 0.000000 15 C 4.926949 5.640657 3.368657 3.368835 0.000000 16 H 5.776876 6.644545 4.360314 4.360605 1.097100 17 H 5.306788 5.688791 2.748996 2.748956 1.097464 18 O 4.596397 5.356672 3.083296 3.907411 1.456219 19 O 3.965852 4.840984 3.907666 3.084019 1.456224 20 C 2.783459 3.912624 3.884839 3.428832 2.288795 21 H 2.231806 3.618923 4.711339 3.881263 3.256341 22 C 3.297713 4.284290 3.428490 3.884825 2.288794 23 H 3.415954 4.428646 3.881027 4.711389 3.256323 16 17 18 19 20 16 H 0.000000 17 H 1.866370 0.000000 18 O 2.078792 2.082998 0.000000 19 O 2.078785 2.083005 2.334046 0.000000 20 C 3.013681 2.974848 2.264916 1.405123 0.000000 21 H 3.880444 3.910693 3.318974 2.065977 1.069042 22 C 3.013654 2.974882 1.405140 2.264896 1.351904 23 H 3.880304 3.910814 2.066001 3.318915 2.247396 21 22 23 21 H 0.000000 22 C 2.247417 0.000000 23 H 2.890723 1.069048 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9055976 1.0502528 0.9696726 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8910995813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= 0.000106 0.000000 0.000067 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) = -0.255573276324E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=5.97D-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 0.014638164 -0.004807461 0.010892818 2 1 0.001588483 -0.000476762 0.001053455 3 6 0.000503626 -0.001207397 0.000170218 4 6 0.000506392 0.001211046 0.000170912 5 6 0.014618091 0.004796032 0.010878509 6 1 0.001587236 0.000475815 0.001052509 7 6 0.001855597 -0.000151542 0.001438518 8 1 -0.000853505 0.000065233 0.000214464 9 1 0.000542837 0.000110723 -0.000989385 10 6 0.001850908 0.000150187 0.001440480 11 1 -0.000852273 -0.000065000 0.000214865 12 1 0.000541395 -0.000110203 -0.000987367 13 1 -0.000618361 0.000146958 -0.000276252 14 1 -0.000616740 -0.000145944 -0.000275593 15 6 -0.001695430 0.000000952 0.000909933 16 1 -0.000169543 0.000000442 0.000148333 17 1 -0.000054951 -0.000000545 0.000054392 18 8 -0.002553416 -0.000346234 0.000681085 19 8 -0.002546611 0.000351227 0.000698163 20 6 -0.013958239 -0.000812949 -0.013847108 21 1 -0.000172874 0.000129649 0.000106362 22 6 -0.013969081 0.000815806 -0.013857064 23 1 -0.000171704 -0.000130033 0.000107753 ------------------------------------------------------------------- Cartesian Forces: Max 0.014638164 RMS 0.004711300 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 = 0.003065015 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80462 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137925 -1.395576 0.377211 2 1 0 0.959735 -2.460160 0.237348 3 6 0 0.644375 -0.727388 1.440809 4 6 0 0.644513 0.726906 1.441103 5 6 0 1.138218 1.395467 0.377817 6 1 0 0.960227 2.460144 0.238422 7 6 0 2.123423 -0.771586 -0.572170 8 1 0 1.997619 -1.155811 -1.601138 9 1 0 3.129346 -1.126100 -0.249812 10 6 0 2.123447 0.771702 -0.571989 11 1 0 1.997309 1.156175 -1.600828 12 1 0 3.129485 1.126116 -0.249893 13 1 0 0.103199 -1.232759 2.236525 14 1 0 0.103435 1.232040 2.237038 15 6 0 -2.376546 0.000005 0.329782 16 1 0 -3.423139 -0.000101 0.000535 17 1 0 -2.203651 0.000048 1.413461 18 8 0 -1.719709 -1.167190 -0.242470 19 8 0 -1.719947 1.167308 -0.242533 20 6 0 -0.691434 0.675309 -1.063484 21 1 0 -0.208414 1.447275 -1.622822 22 6 0 -0.691362 -0.674998 -1.063539 23 1 0 -0.208450 -1.446836 -1.623155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088418 0.000000 3 C 1.349558 2.133136 0.000000 4 C 2.424922 3.421371 1.454294 0.000000 5 C 2.791043 3.862311 2.424942 1.349554 0.000000 6 H 3.862307 4.920304 3.421382 2.133127 1.088416 7 C 1.503959 2.204715 2.498324 2.913061 2.563050 8 H 2.170352 2.481645 3.356823 3.825016 3.341235 9 H 2.105121 2.593117 3.031873 3.530895 3.273654 10 C 2.563070 3.529049 2.913122 2.498358 1.503958 11 H 3.341049 4.187282 3.824891 3.356735 2.170330 12 H 3.273911 4.219785 3.531249 3.032148 2.105163 13 H 2.134061 2.497374 1.086938 2.183117 3.381365 14 H 3.381345 4.285365 2.183107 1.086940 2.134054 15 C 3.781719 4.146290 3.299916 3.300032 3.781956 16 H 4.784614 5.031655 4.375843 4.376021 4.784969 17 H 3.766658 4.176467 2.939586 2.939579 3.766676 18 O 2.932957 3.013539 2.935259 3.465770 3.888408 19 O 3.888430 4.535361 3.466054 2.935856 2.933598 20 C 3.116202 3.774875 3.165980 2.839079 2.437951 21 H 3.727541 4.482505 3.852564 3.260990 2.412190 22 C 2.437474 2.757758 2.838784 3.165932 3.116359 23 H 2.411808 2.419287 3.260796 3.852580 3.727746 6 7 8 9 10 6 H 0.000000 7 C 3.529046 0.000000 8 H 4.187517 1.105545 0.000000 9 H 4.219550 1.114216 1.762888 0.000000 10 C 2.204696 1.543288 2.188672 2.171931 0.000000 11 H 2.481675 2.188677 2.311986 2.883666 1.105549 12 H 2.593022 2.171934 2.883431 2.252216 1.114211 13 H 4.285375 3.490380 4.280468 3.918011 3.998377 14 H 2.497358 3.998315 4.901159 4.571804 3.490415 15 C 4.146647 4.653879 4.919114 5.649681 4.653885 16 H 5.032225 5.629168 5.769371 6.653241 5.629217 17 H 4.176472 4.823041 5.298537 5.698733 4.822992 18 O 4.535512 3.877482 3.957857 4.849235 4.317145 19 O 3.014311 4.317344 4.589443 5.364272 3.877722 20 C 2.758366 3.202860 3.297435 4.301802 2.859094 21 H 2.419887 3.385954 3.412200 4.432614 2.645417 22 C 3.775177 2.858984 2.784028 3.932360 3.202767 23 H 4.482830 2.645404 2.225291 3.623510 3.385942 11 12 13 14 15 11 H 0.000000 12 H 1.762881 0.000000 13 H 4.901013 4.572195 0.000000 14 H 4.280388 3.918293 2.464799 0.000000 15 C 4.918800 5.649825 3.362218 3.362415 0.000000 16 H 5.769107 6.653416 4.353637 4.353945 1.097160 17 H 5.298173 5.698870 2.742044 2.742030 1.097385 18 O 4.589051 5.364139 3.077776 3.902322 1.456452 19 O 3.957661 4.849612 3.902551 3.078503 1.456456 20 C 2.783758 3.932503 3.893870 3.440234 2.288412 21 H 2.224958 3.623485 4.708954 3.878414 3.257000 22 C 3.297094 4.301732 3.439890 3.893880 2.288409 23 H 3.411970 4.432577 3.878155 4.709006 3.256986 16 17 18 19 20 16 H 0.000000 17 H 1.866416 0.000000 18 O 2.079140 2.082967 0.000000 19 O 2.079132 2.082974 2.334499 0.000000 20 C 3.008409 2.979604 2.264115 1.404943 0.000000 21 H 3.881319 3.910813 3.320364 2.065989 1.068691 22 C 3.008379 2.979637 1.404957 2.264095 1.350306 23 H 3.881191 3.910926 2.066010 3.320315 2.247221 21 22 23 21 H 0.000000 22 C 2.247238 0.000000 23 H 2.894112 1.068695 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978168 1.0445142 0.9653878 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4492017052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= 0.000114 0.000000 0.000048 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) = -0.284995668964E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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=3.62D-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 0.013610597 -0.004095007 0.010027449 2 1 0.001638185 -0.000449582 0.001096007 3 6 0.000486526 -0.000889881 0.000256112 4 6 0.000488113 0.000893064 0.000256461 5 6 0.013593104 0.004085168 0.010015007 6 1 0.001636913 0.000448614 0.001095037 7 6 0.002093263 -0.000134927 0.001469850 8 1 -0.000830187 0.000076735 0.000226991 9 1 0.000518657 0.000078546 -0.000971612 10 6 0.002088689 0.000133351 0.001471399 11 1 -0.000829112 -0.000076599 0.000227303 12 1 0.000517364 -0.000078047 -0.000969821 13 1 -0.000506046 0.000117509 -0.000232714 14 1 -0.000504798 -0.000116669 -0.000232173 15 6 -0.001659313 0.000000851 0.000890760 16 1 -0.000172608 0.000000421 0.000164738 17 1 -0.000039443 -0.000000501 0.000051455 18 8 -0.002703517 -0.000231052 0.000409742 19 8 -0.002696404 0.000235942 0.000426110 20 6 -0.013028812 -0.000546906 -0.012740342 21 1 -0.000332722 0.000091485 -0.000095419 22 6 -0.013036723 0.000549241 -0.012748129 23 1 -0.000331726 -0.000091757 -0.000094212 ------------------------------------------------------------------- Cartesian Forces: Max 0.013610597 RMS 0.004367880 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 = 0.002547760 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06247 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151954 -1.399593 0.387513 2 1 0 0.980621 -2.465730 0.251345 3 6 0 0.644901 -0.728235 1.441105 4 6 0 0.645039 0.727756 1.441399 5 6 0 1.152230 1.399475 0.388107 6 1 0 0.981097 2.465702 0.252407 7 6 0 2.125734 -0.771697 -0.570595 8 1 0 1.987253 -1.154879 -1.598555 9 1 0 3.136168 -1.125428 -0.261822 10 6 0 2.125754 0.771811 -0.570412 11 1 0 1.986956 1.155244 -1.598240 12 1 0 3.136289 1.125449 -0.261882 13 1 0 0.097313 -1.231493 2.233953 14 1 0 0.097562 1.230784 2.234472 15 6 0 -2.378295 0.000006 0.330724 16 1 0 -3.425355 -0.000095 0.002740 17 1 0 -2.204021 0.000042 1.414103 18 8 0 -1.721937 -1.167345 -0.242244 19 8 0 -1.722169 1.167466 -0.242294 20 6 0 -0.704896 0.674722 -1.076525 21 1 0 -0.213207 1.448523 -1.625123 22 6 0 -0.704831 -0.674409 -1.076587 23 1 0 -0.213230 -1.448088 -1.625442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088368 0.000000 3 C 1.348289 2.132400 0.000000 4 C 2.427602 3.424499 1.455990 0.000000 5 C 2.799068 3.871429 2.427620 1.348285 0.000000 6 H 3.871428 4.931433 3.424509 2.132392 1.088367 7 C 1.503486 2.203773 2.498338 2.913578 2.565308 8 H 2.168428 2.480680 3.350145 3.819316 3.341978 9 H 2.105685 2.589620 3.043704 3.541324 3.276210 10 C 2.565327 3.531046 2.913635 2.498368 1.503486 11 H 3.341802 4.188691 3.819192 3.350059 2.168408 12 H 3.276452 4.219819 3.541656 3.043953 2.105723 13 H 2.133042 2.496860 1.087074 2.183300 3.382601 14 H 3.382585 4.286817 2.183292 1.087075 2.133036 15 C 3.797994 4.167550 3.301968 3.302086 3.798212 16 H 4.801916 5.055075 4.377906 4.378084 4.802248 17 H 3.778284 4.192133 2.940658 2.940656 3.778293 18 O 2.951234 3.038627 2.937415 3.468233 3.904708 19 O 3.904745 4.555093 3.468506 2.938000 2.951847 20 C 3.145486 3.803504 3.182562 2.857461 2.473728 21 H 3.745148 4.501970 3.856991 3.264912 2.433088 22 C 2.473283 2.795172 2.857175 3.182526 3.145631 23 H 2.432708 2.446059 3.264704 3.856999 3.745327 6 7 8 9 10 6 H 0.000000 7 C 3.531045 0.000000 8 H 4.188916 1.105761 0.000000 9 H 4.219594 1.114200 1.762875 0.000000 10 C 2.203755 1.543508 2.188240 2.171562 0.000000 11 H 2.480715 2.188245 2.310123 2.882389 1.105765 12 H 2.589522 2.171564 2.882165 2.250876 1.114196 13 H 4.286823 3.491618 4.273859 3.933800 3.999033 14 H 2.496846 3.998976 4.894325 4.584358 3.491646 15 C 4.167890 4.657701 4.910589 5.659241 4.657701 16 H 5.055621 5.633708 5.761423 6.662578 5.633751 17 H 4.192135 4.825078 5.289303 5.709030 4.825026 18 O 4.555228 3.881871 3.949409 4.858325 4.321197 19 O 3.039374 4.321400 4.581762 5.372260 3.882102 20 C 2.795754 3.218782 3.296607 4.319496 2.877178 21 H 2.446658 3.392941 3.408875 4.438707 2.653505 22 C 3.803797 2.877080 2.783994 3.952282 3.218691 23 H 4.502276 2.653480 2.220095 3.630707 3.392917 11 12 13 14 15 11 H 0.000000 12 H 1.762869 0.000000 13 H 4.894177 4.584730 0.000000 14 H 4.273780 3.934049 2.462277 0.000000 15 C 4.910285 5.659367 3.356711 3.356924 0.000000 16 H 5.761168 6.662736 4.347854 4.348176 1.097227 17 H 5.288950 5.709149 2.735867 2.735876 1.097307 18 O 4.581379 5.372118 3.073327 3.898169 1.456642 19 O 3.949222 4.858680 3.898374 3.074053 1.456645 20 C 2.783730 3.952404 3.903391 3.451934 2.288199 21 H 2.219787 3.630692 4.708649 3.878203 3.257475 22 C 3.296281 4.319425 3.451587 3.903422 2.288196 23 H 3.408650 4.438656 3.877923 4.708703 3.257463 16 17 18 19 20 16 H 0.000000 17 H 1.866441 0.000000 18 O 2.079452 2.082951 0.000000 19 O 2.079443 2.082958 2.334811 0.000000 20 C 3.003513 2.984259 2.263539 1.404843 0.000000 21 H 3.881537 3.911308 3.321353 2.065956 1.068403 22 C 3.003480 2.984291 1.404855 2.263520 1.349130 23 H 3.881418 3.911415 2.065975 3.321313 2.247079 21 22 23 21 H 0.000000 22 C 2.247093 0.000000 23 H 2.896611 1.068407 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902350 1.0385790 0.9610082 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9966868322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.312335812059E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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=5.57D-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 0.012540664 -0.003402715 0.009156336 2 1 0.001636576 -0.000406516 0.001101116 3 6 0.000492828 -0.000654252 0.000308156 4 6 0.000493414 0.000657009 0.000308243 5 6 0.012525583 0.003394378 0.009145631 6 1 0.001635326 0.000405562 0.001100151 7 6 0.002248793 -0.000111047 0.001456149 8 1 -0.000786470 0.000082986 0.000235715 9 1 0.000483061 0.000049914 -0.000928893 10 6 0.002244484 0.000109355 0.001457365 11 1 -0.000785561 -0.000082938 0.000235948 12 1 0.000481931 -0.000049450 -0.000927342 13 1 -0.000403333 0.000090859 -0.000191685 14 1 -0.000402423 -0.000090179 -0.000191250 15 6 -0.001598362 0.000000754 0.000863017 16 1 -0.000173005 0.000000400 0.000180633 17 1 -0.000019352 -0.000000452 0.000047362 18 8 -0.002806483 -0.000132170 0.000131921 19 8 -0.002799092 0.000136739 0.000147411 20 6 -0.012055325 -0.000368462 -0.011570818 21 1 -0.000446639 0.000063123 -0.000244784 22 6 -0.012060837 0.000370403 -0.011576652 23 1 -0.000445779 -0.000063301 -0.000243729 ------------------------------------------------------------------- Cartesian Forces: Max 0.012540664 RMS 0.004013311 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 = 0.002303709 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.32033 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165933 -1.403178 0.397677 2 1 0 1.002955 -2.471203 0.266375 3 6 0 0.645485 -0.728903 1.441488 4 6 0 0.645624 0.728427 1.441782 5 6 0 1.166193 1.403050 0.398260 6 1 0 1.003414 2.471163 0.267424 7 6 0 2.128379 -0.771787 -0.568918 8 1 0 1.976705 -1.153830 -1.595694 9 1 0 3.143065 -1.125061 -0.274132 10 6 0 2.128395 0.771898 -0.568734 11 1 0 1.976420 1.154195 -1.595375 12 1 0 3.143170 1.125088 -0.274172 13 1 0 0.092277 -1.230450 2.231682 14 1 0 0.092537 1.229749 2.232205 15 6 0 -2.380112 0.000007 0.331711 16 1 0 -3.427751 -0.000090 0.005349 17 1 0 -2.204121 0.000036 1.414738 18 8 0 -1.724430 -1.167435 -0.242239 19 8 0 -1.724656 1.167561 -0.242276 20 6 0 -0.718355 0.674285 -1.089317 21 1 0 -0.219771 1.449425 -1.629277 22 6 0 -0.718296 -0.673969 -1.089384 23 1 0 -0.219782 -1.448993 -1.629583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088339 0.000000 3 C 1.347239 2.131733 0.000000 4 C 2.429942 3.427376 1.457330 0.000000 5 C 2.806228 3.879933 2.429956 1.347237 0.000000 6 H 3.879934 4.942366 3.427384 2.131727 1.088338 7 C 1.503085 2.202796 2.498509 2.914124 2.567323 8 H 2.166346 2.480113 3.343230 3.813257 3.342217 9 H 2.106591 2.585404 3.055846 3.552040 3.278945 10 C 2.567341 3.532949 2.914176 2.498534 1.503084 11 H 3.342050 4.190138 3.813133 3.343145 2.166327 12 H 3.279173 4.219718 3.552352 3.056072 2.106625 13 H 2.132169 2.496245 1.087196 2.183422 3.383793 14 H 3.383781 4.288403 2.183415 1.087197 2.132165 15 C 3.814146 4.190022 3.304111 3.304229 3.814346 16 H 4.819182 5.079930 4.380059 4.380236 4.819492 17 H 3.789550 4.208455 2.941483 2.941485 3.789551 18 O 2.969725 3.065474 2.940025 3.470934 3.920885 19 O 3.920936 4.575936 3.471196 2.940598 2.970311 20 C 3.174515 3.833393 3.199058 2.875732 2.509085 21 H 3.763783 4.523260 3.863079 3.271108 2.456410 22 C 2.508668 2.833873 2.875453 3.199031 3.174649 23 H 2.456031 2.476824 3.270886 3.863078 3.763937 6 7 8 9 10 6 H 0.000000 7 C 3.532950 0.000000 8 H 4.190355 1.105998 0.000000 9 H 4.219504 1.114131 1.762881 0.000000 10 C 2.202780 1.543685 2.187712 2.171359 0.000000 11 H 2.480154 2.187718 2.308025 2.881276 1.106001 12 H 2.585305 2.171361 2.881063 2.250149 1.114127 13 H 4.288405 3.492770 4.266819 3.949369 3.999688 14 H 2.496232 3.999636 4.887161 4.597018 3.492793 15 C 4.190345 4.661897 4.901845 5.669065 4.661893 16 H 5.080453 5.638784 5.753486 6.672278 5.638820 17 H 4.208453 4.827127 5.279528 5.719311 4.827072 18 O 4.576056 3.886824 3.940867 4.867784 4.325722 19 O 3.066192 4.325927 4.573911 5.380690 3.887045 20 C 2.834432 3.235094 3.295720 4.337365 2.895603 21 H 2.477418 3.401757 3.406255 4.446691 2.664146 22 C 3.833676 2.895516 2.783819 3.972182 3.235005 23 H 4.523545 2.664110 2.216490 3.640181 3.401719 11 12 13 14 15 11 H 0.000000 12 H 1.762875 0.000000 13 H 4.887012 4.597370 0.000000 14 H 4.266742 3.949588 2.460198 0.000000 15 C 4.901548 5.669175 3.352107 3.352333 0.000000 16 H 5.753239 6.672418 4.342918 4.343250 1.097297 17 H 5.279184 5.719413 2.730373 2.730401 1.097233 18 O 4.573536 5.380541 3.069964 3.894963 1.456797 19 O 3.940687 4.868116 3.895146 3.070686 1.456800 20 C 2.783563 3.972287 3.913332 3.463899 2.288101 21 H 2.216205 3.640175 4.710213 3.880314 3.257815 22 C 3.295407 4.337292 3.463550 3.913381 2.288096 23 H 3.406033 4.446625 3.880014 4.710266 3.257805 16 17 18 19 20 16 H 0.000000 17 H 1.866453 0.000000 18 O 2.079735 2.082946 0.000000 19 O 2.079726 2.082953 2.334996 0.000000 20 C 2.998983 2.988712 2.263108 1.404792 0.000000 21 H 3.881267 3.912084 3.322022 2.065889 1.068169 22 C 2.998950 2.988743 1.404802 2.263092 1.348254 23 H 3.881158 3.912182 2.065905 3.321990 2.246947 21 22 23 21 H 0.000000 22 C 2.246957 0.000000 23 H 2.898418 1.068172 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829014 1.0324672 0.9565418 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5367147470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.337541101852E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 0.011480249 -0.002768500 0.008309410 2 1 0.001593531 -0.000353900 0.001076293 3 6 0.000520807 -0.000481306 0.000341049 4 6 0.000520568 0.000483677 0.000340941 5 6 0.011467356 0.002761491 0.008300276 6 1 0.001592333 0.000353001 0.001075355 7 6 0.002334885 -0.000085508 0.001410517 8 1 -0.000728270 0.000084423 0.000240709 9 1 0.000441848 0.000027172 -0.000869039 10 6 0.002330938 0.000083790 0.001411454 11 1 -0.000727525 -0.000084446 0.000240874 12 1 0.000440879 -0.000026746 -0.000867725 13 1 -0.000313490 0.000068008 -0.000154888 14 1 -0.000312872 -0.000067473 -0.000154561 15 6 -0.001519652 0.000000685 0.000830427 16 1 -0.000171304 0.000000376 0.000195885 17 1 0.000003660 -0.000000407 0.000042500 18 8 -0.002877080 -0.000055399 -0.000136657 19 8 -0.002869533 0.000059514 -0.000122143 20 6 -0.011081220 -0.000249177 -0.010406850 21 1 -0.000521000 0.000043024 -0.000346888 22 6 -0.011084863 0.000250837 -0.010410978 23 1 -0.000520242 -0.000043136 -0.000345962 ------------------------------------------------------------------- Cartesian Forces: Max 0.011480249 RMS 0.003664402 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 = 0.002271420 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.57819 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179871 -1.406330 0.407713 2 1 0 1.026431 -2.476454 0.282217 3 6 0 0.646166 -0.729432 1.441952 4 6 0 0.646305 0.728959 1.442245 5 6 0 1.180116 1.406195 0.408285 6 1 0 1.026873 2.476401 0.283252 7 6 0 2.131340 -0.771851 -0.567157 8 1 0 1.966131 -1.152706 -1.592553 9 1 0 3.149982 -1.124960 -0.286579 10 6 0 2.131350 0.771961 -0.566972 11 1 0 1.965856 1.153071 -1.592230 12 1 0 3.150073 1.124992 -0.286602 13 1 0 0.088048 -1.229613 2.229701 14 1 0 0.088317 1.228919 2.230229 15 6 0 -2.381988 0.000008 0.332746 16 1 0 -3.430332 -0.000085 0.008421 17 1 0 -2.203870 0.000030 1.415355 18 8 0 -1.727208 -1.167472 -0.242480 19 8 0 -1.727426 1.167601 -0.242504 20 6 0 -0.731819 0.673955 -1.101834 21 1 0 -0.227862 1.450066 -1.634995 22 6 0 -0.731764 -0.673638 -1.101905 23 1 0 -0.227862 -1.449636 -1.635288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088328 0.000000 3 C 1.346358 2.131120 0.000000 4 C 2.431956 3.429991 1.458391 0.000000 5 C 2.812525 3.887734 2.431968 1.346356 0.000000 6 H 3.887737 4.952855 3.429998 2.131114 1.088328 7 C 1.502740 2.201802 2.498811 2.914696 2.569085 8 H 2.164161 2.479941 3.336118 3.806915 3.342027 9 H 2.107735 2.580608 3.068119 3.562899 3.281761 10 C 2.569100 3.534709 2.914743 2.498832 1.502739 11 H 3.341867 4.191601 3.806791 3.336034 2.164144 12 H 3.281975 4.219458 3.563192 3.068323 2.107765 13 H 2.131419 2.495570 1.087303 2.183516 3.384915 14 H 3.384907 4.290058 2.183510 1.087304 2.131415 15 C 3.830175 4.213399 3.306378 3.306496 3.830359 16 H 4.836417 5.105889 4.382328 4.382502 4.836707 17 H 3.800381 4.225142 2.942029 2.942033 3.800375 18 O 2.988463 3.093747 2.943144 3.473948 3.936976 19 O 3.937039 4.597629 3.474200 2.943702 2.989022 20 C 3.203260 3.864210 3.215460 2.893888 2.544037 21 H 3.783302 4.546044 3.870626 3.279264 2.481798 22 C 2.543645 2.873532 2.893615 3.215440 3.203383 23 H 2.481420 2.510863 3.279028 3.870615 3.783432 6 7 8 9 10 6 H 0.000000 7 C 3.534711 0.000000 8 H 4.191810 1.106247 0.000000 9 H 4.219253 1.114021 1.762907 0.000000 10 C 2.201787 1.543812 2.187112 2.171299 0.000000 11 H 2.479985 2.187118 2.305777 2.880330 1.106249 12 H 2.580507 2.171300 2.880128 2.249952 1.114017 13 H 4.290058 3.493852 4.259429 3.964601 4.000345 14 H 2.495559 4.000299 4.879753 4.609649 3.493870 15 C 4.213704 4.666446 4.893022 5.679067 4.666436 16 H 5.106387 5.644387 5.745735 6.682283 5.644417 17 H 4.225135 4.829099 5.269272 5.729391 4.829041 18 O 4.597734 3.892341 3.932387 4.877575 4.330723 19 O 3.094437 4.330929 4.566051 5.389517 3.892553 20 C 2.874068 3.251756 3.294910 4.355355 2.914347 21 H 2.511453 3.412189 3.404385 4.456324 2.677011 22 C 3.864480 2.914269 2.783681 3.992042 3.251666 23 H 4.546308 2.676963 2.214408 3.651612 3.412137 11 12 13 14 15 11 H 0.000000 12 H 1.762902 0.000000 13 H 4.879601 4.609983 0.000000 14 H 4.259354 3.964794 2.458533 0.000000 15 C 4.892733 5.679162 3.348355 3.348592 0.000000 16 H 5.745493 6.682407 4.338759 4.339098 1.097366 17 H 5.268936 5.729477 2.725449 2.725492 1.097163 18 O 4.565683 5.389361 3.067687 3.892699 1.456925 19 O 3.932214 4.877885 3.892863 3.068401 1.456927 20 C 2.783432 3.992133 3.923631 3.476096 2.288074 21 H 2.214145 3.651614 4.713424 3.884435 3.258057 22 C 3.294607 4.355278 3.475745 3.923694 2.288070 23 H 3.404165 4.456244 3.884116 4.713475 3.258049 16 17 18 19 20 16 H 0.000000 17 H 1.866460 0.000000 18 O 2.079994 2.082951 0.000000 19 O 2.079986 2.082958 2.335072 0.000000 20 C 2.994823 2.992883 2.262773 1.404766 0.000000 21 H 3.880665 3.913036 3.322445 2.065795 1.067980 22 C 2.994790 2.992912 1.404775 2.262758 1.347594 23 H 3.880566 3.913127 2.065809 3.322419 2.246817 21 22 23 21 H 0.000000 22 C 2.246825 0.000000 23 H 2.899702 1.067982 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758418 1.0261915 0.9519892 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0713146771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.360633223611E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.010456653 -0.002210689 0.007502675 2 1 0.001519005 -0.000297283 0.001028985 3 6 0.000568454 -0.000354937 0.000363796 4 6 0.000567565 0.000356948 0.000363522 5 6 0.010445706 0.002204820 0.007494927 6 1 0.001517884 0.000296463 0.001028092 7 6 0.002365490 -0.000062239 0.001345361 8 1 -0.000660883 0.000081960 0.000242188 9 1 0.000399075 0.000010778 -0.000798466 10 6 0.002361951 0.000060571 0.001346064 11 1 -0.000660290 -0.000082037 0.000242299 12 1 0.000398257 -0.000010389 -0.000797380 13 1 -0.000237166 0.000049316 -0.000123032 14 1 -0.000236794 -0.000048904 -0.000122808 15 6 -0.001429090 0.000000633 0.000795669 16 1 -0.000167933 0.000000352 0.000210294 17 1 0.000028025 -0.000000365 0.000037158 18 8 -0.002925282 -0.000001397 -0.000385800 19 8 -0.002917710 0.000005000 -0.000372346 20 6 -0.010132189 -0.000169124 -0.009289671 21 1 -0.000563488 0.000029212 -0.000409969 22 6 -0.010134433 0.000170587 -0.009292409 23 1 -0.000562807 -0.000029277 -0.000409148 ------------------------------------------------------------------- Cartesian Forces: Max 0.010456653 RMS 0.003330647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 33 Maximum DWI gradient std dev = 0.002387531 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.83606 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193774 -1.409067 0.417626 2 1 0 1.050755 -2.481384 0.298666 3 6 0 0.646988 -0.729851 1.442497 4 6 0 0.647125 0.729381 1.442790 5 6 0 1.194005 1.408923 0.418188 6 1 0 1.051179 2.481317 0.299688 7 6 0 2.134600 -0.771891 -0.565319 8 1 0 1.955677 -1.151549 -1.589132 9 1 0 3.156889 -1.125074 -0.299018 10 6 0 2.134606 0.771999 -0.565134 11 1 0 1.955411 1.151912 -1.588807 12 1 0 3.156966 1.125112 -0.299025 13 1 0 0.084580 -1.228962 2.227998 14 1 0 0.084853 1.228274 2.228528 15 6 0 -2.383915 0.000008 0.333835 16 1 0 -3.433103 -0.000079 0.012021 17 1 0 -2.203188 0.000024 1.415947 18 8 0 -1.730297 -1.167465 -0.242993 19 8 0 -1.730508 1.167598 -0.243003 20 6 0 -0.745293 0.673705 -1.114061 21 1 0 -0.237271 1.450514 -1.642017 22 6 0 -0.745239 -0.673386 -1.114136 23 1 0 -0.237260 -1.450085 -1.642297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088334 0.000000 3 C 1.345610 2.130550 0.000000 4 C 2.433669 3.432339 1.459232 0.000000 5 C 2.817990 3.894778 2.433679 1.345609 0.000000 6 H 3.894783 4.962702 3.432344 2.130545 1.088334 7 C 1.502441 2.200809 2.499216 2.915288 2.570595 8 H 2.161919 2.480147 3.328854 3.800363 3.341482 9 H 2.109040 2.575384 3.080369 3.573767 3.284576 10 C 2.570609 3.536295 2.915328 2.499234 1.502440 11 H 3.341328 4.193065 3.800237 3.328772 2.161903 12 H 3.284779 4.219025 3.574042 3.080555 2.109066 13 H 2.130773 2.494870 1.087394 2.183602 3.385952 14 H 3.385946 4.291724 2.183597 1.087395 2.130770 15 C 3.846086 4.237394 3.308807 3.308923 3.846254 16 H 4.853633 5.132643 4.384743 4.384914 4.853904 17 H 3.810713 4.241916 2.942266 2.942273 3.810701 18 O 3.007488 3.123145 2.946841 3.477359 3.953035 19 O 3.953107 4.619946 3.477601 2.947383 3.008020 20 C 3.231716 3.895661 3.231780 2.911943 2.578606 21 H 3.803581 4.570021 3.879450 3.289107 2.508930 22 C 2.578235 2.913840 2.911676 3.231764 3.231826 23 H 2.508551 2.547528 3.288858 3.879429 3.803689 6 7 8 9 10 6 H 0.000000 7 C 3.536298 0.000000 8 H 4.193265 1.106502 0.000000 9 H 4.218829 1.113880 1.762954 0.000000 10 C 2.200796 1.543889 2.186464 2.171351 0.000000 11 H 2.480195 2.186470 2.303460 2.879543 1.106504 12 H 2.575283 2.171351 2.879350 2.250186 1.113877 13 H 4.291721 3.494870 4.251762 3.979407 4.001004 14 H 2.494861 4.000963 4.872173 4.622135 3.494885 15 C 4.237681 4.671326 4.884255 5.689185 4.671311 16 H 5.133115 5.650516 5.738338 6.692559 5.650539 17 H 4.241905 4.830909 5.258592 5.739109 4.830848 18 O 4.620036 3.898437 3.924125 4.887691 4.336217 19 O 3.123805 4.336423 4.558340 5.398715 3.898638 20 C 2.914354 3.268738 3.294310 4.373433 2.933394 21 H 2.548113 3.424053 3.403315 4.467396 2.691814 22 C 3.895917 2.933322 2.783741 4.011863 3.268647 23 H 4.570263 2.691756 2.213803 3.664734 3.423987 11 12 13 14 15 11 H 0.000000 12 H 1.762949 0.000000 13 H 4.872018 4.622452 0.000000 14 H 4.251689 3.979578 2.457235 0.000000 15 C 4.883972 5.689264 3.345399 3.345641 0.000000 16 H 5.738102 6.692668 4.335297 4.335639 1.097433 17 H 5.258264 5.739181 2.720978 2.721033 1.097100 18 O 4.557979 5.398555 3.066490 3.891369 1.457032 19 O 3.923956 4.887979 3.891515 3.067194 1.457034 20 C 2.783498 4.011941 3.934233 3.488494 2.288090 21 H 2.213560 3.664745 4.718071 3.890279 3.258226 22 C 3.294015 4.373352 3.488140 3.934306 2.288086 23 H 3.403094 4.467302 3.889944 4.718119 3.258220 16 17 18 19 20 16 H 0.000000 17 H 1.866467 0.000000 18 O 2.080233 2.082964 0.000000 19 O 2.080225 2.082971 2.335063 0.000000 20 C 2.991048 2.996706 2.262499 1.404750 0.000000 21 H 3.879871 3.914064 3.322682 2.065681 1.067828 22 C 2.991016 2.996734 1.404758 2.262487 1.347090 23 H 3.879781 3.914147 2.065693 3.322661 2.246689 21 22 23 21 H 0.000000 22 C 2.246696 0.000000 23 H 2.900599 1.067829 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8690664 1.0197586 0.9473454 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6016310581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= 0.000158 0.000000 0.000031 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) = -0.381679940367E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009482948 -0.001734990 0.006743554 2 1 0.001422220 -0.000241078 0.000965840 3 6 0.000633032 -0.000262745 0.000381640 4 6 0.000631665 0.000264416 0.000381207 5 6 0.009473704 0.001730089 0.006737005 6 1 0.001421195 0.000240347 0.000965010 7 6 0.002353678 -0.000043330 0.001271146 8 1 -0.000588725 0.000076745 0.000240472 9 1 0.000357372 0.000000007 -0.000722138 10 6 0.002350557 0.000041774 0.001271648 11 1 -0.000588269 -0.000076860 0.000240541 12 1 0.000356688 0.000000345 -0.000721260 13 1 -0.000173414 0.000034683 -0.000096041 14 1 -0.000173245 -0.000034372 -0.000095909 15 6 -0.001331623 0.000000588 0.000760573 16 1 -0.000163212 0.000000327 0.000223596 17 1 0.000052390 -0.000000324 0.000031542 18 8 -0.002956846 0.000032396 -0.000609463 19 8 -0.002949378 -0.000029314 -0.000597137 20 6 -0.009223609 -0.000115022 -0.008242686 21 1 -0.000581448 0.000019857 -0.000442754 22 6 -0.009224849 0.000116346 -0.008244364 23 1 -0.000580828 -0.000019885 -0.000442020 ------------------------------------------------------------------- Cartesian Forces: Max 0.009482948 RMS 0.003017046 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 = 0.002593570 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.09394 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207646 -1.411411 0.427419 2 1 0 1.075654 -2.485921 0.315532 3 6 0 0.648000 -0.730183 1.443130 4 6 0 0.648135 0.729715 1.443423 5 6 0 1.207863 1.411261 0.427972 6 1 0 1.076060 2.485841 0.316540 7 6 0 2.138152 -0.771908 -0.563408 8 1 0 1.945478 -1.150392 -1.585436 9 1 0 3.163770 -1.125353 -0.311317 10 6 0 2.138153 0.772014 -0.563222 11 1 0 1.945218 1.150752 -1.585109 12 1 0 3.163834 1.125397 -0.311310 13 1 0 0.081832 -1.228469 2.226558 14 1 0 0.082107 1.227786 2.227089 15 6 0 -2.385888 0.000009 0.334981 16 1 0 -3.436070 -0.000073 0.016217 17 1 0 -2.201999 0.000019 1.416505 18 8 0 -1.733731 -1.167429 -0.243799 19 8 0 -1.733932 1.167565 -0.243796 20 6 0 -0.758781 0.673513 -1.125994 21 1 0 -0.247820 1.450820 -1.650117 22 6 0 -0.758729 -0.673192 -1.126070 23 1 0 -0.247797 -1.450391 -1.650385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088352 0.000000 3 C 1.344970 2.130018 0.000000 4 C 2.435106 3.434417 1.459898 0.000000 5 C 2.822673 3.901044 2.435113 1.344969 0.000000 6 H 3.901049 4.971761 3.434421 2.130014 1.088352 7 C 1.502180 2.199835 2.499698 2.915886 2.571867 8 H 2.159656 2.480708 3.321481 3.793664 3.340652 9 H 2.110446 2.569886 3.092465 3.584523 3.287329 10 C 2.571879 3.537690 2.915922 2.499713 1.502179 11 H 3.340503 4.194516 3.793537 3.321400 2.159641 12 H 3.287520 4.218417 3.584781 3.092635 2.110468 13 H 2.130217 2.494170 1.087471 2.183686 3.386891 14 H 3.386888 4.293343 2.183682 1.087472 2.130214 15 C 3.861883 4.261748 3.311442 3.311556 3.862037 16 H 4.870838 5.159911 4.387342 4.387509 4.871091 17 H 3.820484 4.258525 2.942176 2.942183 3.820466 18 O 3.026840 3.153397 2.951196 3.481258 3.969118 19 O 3.969198 4.642691 3.481490 2.951722 3.027346 20 C 3.259883 3.927488 3.248045 2.929927 2.612809 21 H 3.824514 4.594919 3.889402 3.300411 2.537525 22 C 2.612456 2.954516 2.929663 3.248031 3.259981 23 H 2.537145 2.586247 3.300150 3.889370 3.824600 6 7 8 9 10 6 H 0.000000 7 C 3.537694 0.000000 8 H 4.194709 1.106758 0.000000 9 H 4.218229 1.113717 1.763021 0.000000 10 C 2.199824 1.543923 2.185793 2.171485 0.000000 11 H 2.480759 2.185799 2.301144 2.878900 1.106760 12 H 2.569786 2.171484 2.878715 2.250750 1.113714 13 H 4.293339 3.495827 4.243886 3.993717 4.001657 14 H 2.494162 4.001621 4.864486 4.634373 3.495839 15 C 4.262016 4.676526 4.875669 5.699372 4.676506 16 H 5.160357 5.657176 5.731456 6.703090 5.657193 17 H 4.258510 4.832477 5.247538 5.748330 4.832413 18 O 4.642767 3.905132 3.916229 4.898146 4.342229 19 O 3.154027 4.342435 4.550932 5.408282 3.905322 20 C 2.955009 3.286025 3.294044 4.391585 2.952734 21 H 2.586826 3.437196 3.403093 4.479732 2.708318 22 C 3.927730 2.952669 2.784146 4.031658 3.285931 23 H 4.595140 2.708248 2.214650 3.679340 3.437116 11 12 13 14 15 11 H 0.000000 12 H 1.763017 0.000000 13 H 4.864330 4.634673 0.000000 14 H 4.243815 3.993870 2.456255 0.000000 15 C 4.875391 5.699438 3.343182 3.343427 0.000000 16 H 5.731222 6.703185 4.332459 4.332801 1.097494 17 H 5.247216 5.748389 2.716846 2.716909 1.097045 18 O 4.550576 5.408118 3.066376 3.890965 1.457123 19 O 3.916064 4.898413 3.891096 3.067067 1.457125 20 C 2.783910 4.031726 3.945094 3.501068 2.288129 21 H 2.214426 3.679359 4.723968 3.897605 3.258344 22 C 3.293754 4.391498 3.500713 3.945174 2.288125 23 H 3.402870 4.479624 3.897254 4.724010 3.258338 16 17 18 19 20 16 H 0.000000 17 H 1.866477 0.000000 18 O 2.080454 2.082983 0.000000 19 O 2.080447 2.082990 2.334994 0.000000 20 C 2.987682 3.000129 2.262269 1.404736 0.000000 21 H 3.879008 3.915075 3.322783 2.065552 1.067705 22 C 2.987652 3.000155 1.404742 2.262259 1.346704 23 H 3.878926 3.915150 2.065562 3.322767 2.246565 21 22 23 21 H 0.000000 22 C 2.246570 0.000000 23 H 2.901211 1.067706 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8625747 1.0131717 0.9426019 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1281509111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.400777921805E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 0.008564506 -0.001339482 0.006034460 2 1 0.001311182 -0.000188475 0.000892424 3 6 0.000710944 -0.000195495 0.000397607 4 6 0.000709249 0.000196850 0.000397029 5 6 0.008556738 0.001335387 0.006028940 6 1 0.001310260 0.000187839 0.000891666 7 6 0.002310749 -0.000029390 0.001195759 8 1 -0.000515243 0.000069910 0.000235909 9 1 0.000318255 -0.000006362 -0.000643736 10 6 0.002308032 0.000027985 0.001196084 11 1 -0.000514905 -0.000070049 0.000235946 12 1 0.000317688 0.000006681 -0.000643042 13 1 -0.000120524 0.000023659 -0.000073323 14 1 -0.000120511 -0.000023431 -0.000073275 15 6 -0.001231308 0.000000551 0.000726212 16 1 -0.000157354 0.000000301 0.000235484 17 1 0.000075650 -0.000000285 0.000025767 18 8 -0.002974423 0.000050090 -0.000804406 19 8 -0.002967185 -0.000047497 -0.000793235 20 6 -0.008364716 -0.000078192 -0.007277938 21 1 -0.000581191 0.000013519 -0.000453069 22 6 -0.008365269 0.000079407 -0.007278847 23 1 -0.000580624 -0.000013519 -0.000452414 ------------------------------------------------------------------- Cartesian Forces: Max 0.008564506 RMS 0.002725925 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 = 0.002846508 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.35181 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221481 -1.413395 0.437086 2 1 0 1.100870 -2.490016 0.332639 3 6 0 0.649257 -0.730445 1.443864 4 6 0 0.649389 0.729979 1.444155 5 6 0 1.221686 1.413238 0.437630 6 1 0 1.101260 2.489924 0.333632 7 6 0 2.141990 -0.771908 -0.561418 8 1 0 1.935659 -1.149261 -1.581469 9 1 0 3.170623 -1.125753 -0.323352 10 6 0 2.141987 0.772011 -0.561231 11 1 0 1.935406 1.149618 -1.581140 12 1 0 3.170676 1.125802 -0.323334 13 1 0 0.079778 -1.228108 2.225374 14 1 0 0.080052 1.227428 2.225905 15 6 0 -2.387899 0.000010 0.336193 16 1 0 -3.439240 -0.000067 0.021080 17 1 0 -2.200228 0.000013 1.417020 18 8 0 -1.737542 -1.167374 -0.244921 19 8 0 -1.737735 1.167513 -0.244904 20 6 0 -0.772288 0.673364 -1.137631 21 1 0 -0.259360 1.451021 -1.659104 22 6 0 -0.772237 -0.673041 -1.137708 23 1 0 -0.259327 -1.450592 -1.659359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088380 0.000000 3 C 1.344419 2.129523 0.000000 4 C 2.436294 3.436230 1.460424 0.000000 5 C 2.826633 3.906535 2.436300 1.344418 0.000000 6 H 3.906540 4.979941 3.436233 2.129520 1.088380 7 C 1.501949 2.198901 2.500225 2.916478 2.572920 8 H 2.157402 2.481594 3.314043 3.786877 3.339599 9 H 2.111909 2.564258 3.104289 3.595059 3.289973 10 C 2.572930 3.538891 2.916509 2.500238 1.501949 11 H 3.339455 4.195943 3.786749 3.313963 2.157388 12 H 3.290155 4.217646 3.595301 3.104445 2.111929 13 H 2.129739 2.493489 1.087535 2.183773 3.387727 14 H 3.387725 4.294872 2.183770 1.087535 2.129737 15 C 3.877566 4.286229 3.314335 3.314446 3.877707 16 H 4.888034 5.187439 4.390168 4.390330 4.888270 17 H 3.829633 4.274738 2.941744 2.941751 3.829609 18 O 3.046552 3.184265 2.956301 3.485738 3.985282 19 O 3.985367 4.665700 3.485959 2.956808 3.047033 20 C 3.287767 3.959468 3.264289 2.947878 2.646657 21 H 3.846009 4.620503 3.900358 3.312996 2.567337 22 C 2.646320 2.995304 2.947619 3.264277 3.287854 23 H 2.566955 2.626517 3.312723 3.900315 3.846075 6 7 8 9 10 6 H 0.000000 7 C 3.538895 0.000000 8 H 4.196130 1.107011 0.000000 9 H 4.217465 1.113539 1.763108 0.000000 10 C 2.198890 1.543919 2.185119 2.171678 0.000000 11 H 2.481647 2.185125 2.298879 2.878386 1.107013 12 H 2.564160 2.171677 2.878208 2.251555 1.113537 13 H 4.294866 3.496719 4.235867 4.007468 4.002293 14 H 2.493483 4.002262 4.856751 4.646268 3.496728 15 C 4.286480 4.682035 4.867382 5.709598 4.682011 16 H 5.187859 5.664377 5.725238 6.713874 5.664388 17 H 4.274717 4.833729 5.236156 5.756934 4.833662 18 O 4.665763 3.912458 3.908848 4.908969 4.348794 19 O 3.184865 4.348999 4.543971 5.418229 3.912637 20 C 2.995778 3.303611 3.294227 4.409809 2.972367 21 H 2.627090 3.451494 3.403763 4.493193 2.726325 22 C 3.959694 2.972305 2.785033 4.051453 3.303513 23 H 4.620701 2.726244 2.216941 3.695266 3.451399 11 12 13 14 15 11 H 0.000000 12 H 1.763104 0.000000 13 H 4.856592 4.646552 0.000000 14 H 4.235798 4.007605 2.455537 0.000000 15 C 4.867107 5.709653 3.341663 3.341909 0.000000 16 H 5.725007 6.713955 4.330184 4.330522 1.097549 17 H 5.235840 5.756982 2.712959 2.713028 1.097000 18 O 4.543619 5.418063 3.067361 3.891492 1.457204 19 O 3.908684 4.909214 3.891610 3.068035 1.457206 20 C 2.784802 4.051511 3.956187 3.513808 2.288179 21 H 2.216736 3.695293 4.730953 3.906212 3.258423 22 C 3.293941 4.409716 3.513453 3.956270 2.288176 23 H 3.403537 4.493071 3.905847 4.730989 3.258419 16 17 18 19 20 16 H 0.000000 17 H 1.866494 0.000000 18 O 2.080658 2.083008 0.000000 19 O 2.080651 2.083014 2.334887 0.000000 20 C 2.984754 3.003108 2.262070 1.404718 0.000000 21 H 3.878185 3.915985 3.322789 2.065413 1.067605 22 C 2.984727 3.003132 1.404723 2.262062 1.346405 23 H 3.878112 3.916052 2.065422 3.322777 2.246446 21 22 23 21 H 0.000000 22 C 2.246450 0.000000 23 H 2.901614 1.067606 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563592 1.0064313 0.9377478 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6508973728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.418041844203E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 0.007702920 -0.001017889 0.005375240 2 1 0.001192485 -0.000141538 0.000813184 3 6 0.000797800 -0.000146412 0.000413555 4 6 0.000795915 0.000147472 0.000412849 5 6 0.007696418 0.001014467 0.005370592 6 1 0.001191671 0.000140995 0.000812505 7 6 0.002245908 -0.000020004 0.001124274 8 1 -0.000442969 0.000062401 0.000228845 9 1 0.000282567 -0.000009609 -0.000565887 10 6 0.002243562 0.000018770 0.001124447 11 1 -0.000442729 -0.000062555 0.000228859 12 1 0.000282097 0.000009897 -0.000565352 13 1 -0.000076568 0.000015687 -0.000054070 14 1 -0.000076671 -0.000015523 -0.000054092 15 6 -0.001131361 0.000000515 0.000692960 16 1 -0.000150496 0.000000276 0.000245630 17 1 0.000096935 -0.000000250 0.000019875 18 8 -0.002978666 0.000056122 -0.000969121 19 8 -0.002971776 -0.000053966 -0.000959125 20 6 -0.007560920 -0.000052997 -0.006400355 21 1 -0.000567796 0.000009176 -0.000447311 22 6 -0.007561048 0.000054121 -0.006400768 23 1 -0.000567279 -0.000009156 -0.000446732 ------------------------------------------------------------------- Cartesian Forces: Max 0.007702920 RMS 0.002458059 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 = 0.003114778 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.60969 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235266 -1.415051 0.446615 2 1 0 1.126167 -2.493648 0.349816 3 6 0 0.650818 -0.730650 1.444714 4 6 0 0.650946 0.730186 1.445004 5 6 0 1.235460 1.414889 0.447151 6 1 0 1.126539 2.493543 0.350796 7 6 0 2.146114 -0.771893 -0.559336 8 1 0 1.926343 -1.148174 -1.577241 9 1 0 3.177457 -1.126236 -0.335003 10 6 0 2.146108 0.771994 -0.559150 11 1 0 1.926094 1.148528 -1.576911 12 1 0 3.177498 1.126291 -0.334974 13 1 0 0.078411 -1.227852 2.224449 14 1 0 0.078682 1.227175 2.224979 15 6 0 -2.389946 0.000011 0.337476 16 1 0 -3.442619 -0.000061 0.026676 17 1 0 -2.197811 0.000008 1.417483 18 8 0 -1.741768 -1.167309 -0.246379 19 8 0 -1.741952 1.167451 -0.246348 20 6 0 -0.785817 0.673249 -1.148974 21 1 0 -0.271767 1.451146 -1.668816 22 6 0 -0.785766 -0.672924 -1.149052 23 1 0 -0.271722 -1.450717 -1.669059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088413 0.000000 3 C 1.343945 2.129065 0.000000 4 C 2.437264 3.437786 1.460836 0.000000 5 C 2.829940 3.911276 2.437268 1.343944 0.000000 6 H 3.911280 4.987191 3.437788 2.129063 1.088413 7 C 1.501744 2.198020 2.500766 2.917045 2.573776 8 H 2.155181 2.482767 3.306585 3.780058 3.338379 9 H 2.113397 2.558629 3.115732 3.605271 3.292481 10 C 2.573784 3.539904 2.917071 2.500777 1.501743 11 H 3.338238 4.197333 3.779928 3.306506 2.155168 12 H 3.292653 4.216735 3.605500 3.115876 2.113414 13 H 2.129331 2.492845 1.087587 2.183860 3.388455 14 H 3.388455 4.296275 2.183857 1.087587 2.129329 15 C 3.893131 4.310630 3.317542 3.317649 3.893260 16 H 4.905216 5.214997 4.393269 4.393425 4.905436 17 H 3.838097 4.290345 2.940967 2.940974 3.838069 18 O 3.066651 3.215536 2.962251 3.490894 4.001577 19 O 4.001667 4.688833 3.491106 2.962740 3.067107 20 C 3.315370 3.991402 3.280560 2.965847 2.680150 21 H 3.867981 4.646557 3.912220 3.326718 2.598146 22 C 2.679827 3.035972 2.965591 3.280546 3.315445 23 H 2.597760 2.667893 3.326433 3.912165 3.868027 6 7 8 9 10 6 H 0.000000 7 C 3.539908 0.000000 8 H 4.197513 1.107257 0.000000 9 H 4.216560 1.113351 1.763214 0.000000 10 C 2.198011 1.543888 2.184457 2.171912 0.000000 11 H 2.482823 2.184464 2.296702 2.877984 1.107259 12 H 2.558533 2.171910 2.877813 2.252526 1.113349 13 H 4.296269 3.497535 4.227771 4.020597 4.002896 14 H 2.492840 4.002869 4.849022 4.657730 3.497543 15 C 4.310864 4.687851 4.859508 5.719845 4.687822 16 H 5.215393 5.672132 5.719831 6.724915 5.672136 17 H 4.290319 4.834597 5.224494 5.764818 4.834528 18 O 4.688885 3.920450 3.902127 4.920194 4.355950 19 O 3.216106 4.356154 4.537596 5.428576 3.920617 20 C 3.036426 3.321495 3.294966 4.428118 2.992294 21 H 2.668461 3.466843 3.405369 4.507671 2.745674 22 C 3.991612 2.992237 2.786528 4.071277 3.321394 23 H 4.646734 2.745582 2.220687 3.712389 3.466734 11 12 13 14 15 11 H 0.000000 12 H 1.763211 0.000000 13 H 4.848860 4.658001 0.000000 14 H 4.227704 4.020721 2.455027 0.000000 15 C 4.859235 5.719888 3.340823 3.341066 0.000000 16 H 5.719600 6.724984 4.328432 4.328765 1.097596 17 H 5.224182 5.764856 2.709247 2.709318 1.096965 18 O 4.537249 5.428409 3.069480 3.892968 1.457277 19 O 3.901962 4.920420 3.893075 3.070135 1.457279 20 C 2.786302 4.071327 3.967500 3.526719 2.288234 21 H 2.220499 3.712424 4.738899 3.915944 3.258479 22 C 3.294682 4.428019 3.526365 3.967585 2.288231 23 H 3.405137 4.507535 3.915567 4.738926 3.258475 16 17 18 19 20 16 H 0.000000 17 H 1.866519 0.000000 18 O 2.080846 2.083037 0.000000 19 O 2.080840 2.083042 2.334760 0.000000 20 C 2.982298 3.005609 2.261897 1.404693 0.000000 21 H 3.877499 3.916719 3.322731 2.065271 1.067524 22 C 2.982273 3.005630 1.404698 2.261890 1.346173 23 H 3.877435 3.916779 2.065278 3.322722 2.246333 21 22 23 21 H 0.000000 22 C 2.246336 0.000000 23 H 2.901863 1.067524 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504084 0.9995365 0.9327715 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1695880488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.433597118759E-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 0.006898218 -0.000761703 0.004764679 2 1 0.001071327 -0.000101382 0.000731573 3 6 0.000888764 -0.000110565 0.000430664 4 6 0.000886804 0.000111359 0.000429856 5 6 0.006892796 0.000758843 0.004760774 6 1 0.001070615 0.000100924 0.000730972 7 6 0.002166377 -0.000014245 0.001059256 8 1 -0.000373671 0.000054889 0.000219592 9 1 0.000250676 -0.000010812 -0.000490437 10 6 0.002164363 0.000013187 0.001059297 11 1 -0.000373513 -0.000055049 0.000219590 12 1 0.000250287 0.000011072 -0.000490037 13 1 -0.000039800 0.000010154 -0.000037464 14 1 -0.000039982 -0.000010040 -0.000037540 15 6 -0.001034263 0.000000479 0.000660614 16 1 -0.000142716 0.000000250 0.000253697 17 1 0.000115581 -0.000000216 0.000013846 18 8 -0.002969112 0.000054554 -0.001103206 19 8 -0.002962665 -0.000052771 -0.001094363 20 6 -0.006815126 -0.000035731 -0.005610439 21 1 -0.000545204 0.000006149 -0.000430434 22 6 -0.006815016 0.000036769 -0.005610557 23 1 -0.000544741 -0.000006116 -0.000429932 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898218 RMS 0.002213336 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 = 0.003374992 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.86756 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248977 -1.416416 0.455985 2 1 0 1.151317 -2.496809 0.366900 3 6 0 0.652744 -0.730810 1.445700 4 6 0 0.652867 0.730347 1.445988 5 6 0 1.249160 1.416248 0.456514 6 1 0 1.151674 2.496693 0.367867 7 6 0 2.150531 -0.771869 -0.557149 8 1 0 1.917648 -1.147141 -1.572766 9 1 0 3.184282 -1.126773 -0.346148 10 6 0 2.150520 0.771968 -0.556962 11 1 0 1.917402 1.147490 -1.572434 12 1 0 3.184313 1.126834 -0.346111 13 1 0 0.077743 -1.227676 2.223796 14 1 0 0.078008 1.227001 2.224324 15 6 0 -2.392023 0.000012 0.338837 16 1 0 -3.446209 -0.000055 0.033069 17 1 0 -2.194687 0.000003 1.417882 18 8 0 -1.746443 -1.167243 -0.248189 19 8 0 -1.746617 1.167388 -0.248145 20 6 0 -0.799370 0.673160 -1.160030 21 1 0 -0.284930 1.451214 -1.679113 22 6 0 -0.799319 -0.672833 -1.160108 23 1 0 -0.284875 -1.450784 -1.679343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088449 0.000000 3 C 1.343535 2.128647 0.000000 4 C 2.438041 3.439102 1.461157 0.000000 5 C 2.832665 3.915306 2.438044 1.343534 0.000000 6 H 3.915311 4.993502 3.439103 2.128645 1.088450 7 C 1.501560 2.197206 2.501291 2.917568 2.574458 8 H 2.153012 2.484184 3.299159 3.773261 3.337037 9 H 2.114880 2.553112 3.126690 3.615066 3.294832 10 C 2.574465 3.540739 2.917590 2.501300 1.501559 11 H 3.336899 4.198669 3.773129 3.299080 2.153000 12 H 3.294997 4.215714 3.615283 3.126826 2.114896 13 H 2.128983 2.492253 1.087628 2.183943 3.389076 14 H 3.389077 4.297531 2.183941 1.087628 2.128982 15 C 3.908564 4.334763 3.321122 3.321225 3.908682 16 H 4.922368 5.242373 4.396697 4.396846 4.922572 17 H 3.845817 4.305158 2.939851 2.939857 3.845785 18 O 3.087149 3.247013 2.969146 3.496823 4.018044 19 O 4.018137 4.711968 3.497026 2.969615 3.087581 20 C 3.342687 4.023108 3.296907 2.983889 2.713277 21 H 3.890349 4.672886 3.924909 3.341461 2.629745 22 C 2.712966 3.076300 2.983636 3.296891 3.342752 23 H 2.629355 2.709968 3.341165 3.924842 3.890376 6 7 8 9 10 6 H 0.000000 7 C 3.540744 0.000000 8 H 4.198845 1.107493 0.000000 9 H 4.215545 1.113158 1.763340 0.000000 10 C 2.197198 1.543837 2.183819 2.172170 0.000000 11 H 2.484242 2.183825 2.294631 2.877679 1.107495 12 H 2.553018 2.172168 2.877513 2.253607 1.113156 13 H 4.297525 3.498266 4.219670 4.033036 4.003448 14 H 2.492249 4.003426 4.841354 4.668673 3.498272 15 C 4.334980 4.693973 4.852159 5.730099 4.693940 16 H 5.242744 5.680453 5.715372 6.736224 5.680452 17 H 4.305128 4.835023 5.212602 5.771892 4.834953 18 O 4.712010 3.929145 3.896213 4.931864 4.363738 19 O 3.247555 4.363938 4.531942 5.439351 3.929301 20 C 3.076737 3.339684 3.296367 4.446532 3.012525 21 H 2.710532 3.483155 3.407948 4.523079 2.766227 22 C 4.023304 3.012470 2.788757 4.091169 3.339578 23 H 4.673041 2.766125 2.225908 3.730609 3.483032 11 12 13 14 15 11 H 0.000000 12 H 1.763337 0.000000 13 H 4.841190 4.668931 0.000000 14 H 4.219605 4.033150 2.454677 0.000000 15 C 4.851887 5.730132 3.340664 3.340901 0.000000 16 H 5.715140 6.736281 4.327190 4.327514 1.097635 17 H 5.212293 5.771921 2.705667 2.705738 1.096942 18 O 4.531598 5.439185 3.072786 3.895427 1.457346 19 O 3.896046 4.932070 3.895524 3.073420 1.457348 20 C 2.788533 4.091212 3.979043 3.539828 2.288291 21 H 2.225735 3.730652 4.747703 3.926679 3.258520 22 C 3.296083 4.446427 3.539477 3.979127 2.288288 23 H 3.407709 4.522929 3.926291 4.747719 3.258517 16 17 18 19 20 16 H 0.000000 17 H 1.866552 0.000000 18 O 2.081018 2.083070 0.000000 19 O 2.081013 2.083074 2.334631 0.000000 20 C 2.980346 3.007604 2.261744 1.404661 0.000000 21 H 3.877039 3.917214 3.322632 2.065129 1.067457 22 C 2.980324 3.007623 1.404665 2.261739 1.345993 23 H 3.876984 3.917266 2.065135 3.322626 2.246226 21 22 23 21 H 0.000000 22 C 2.246227 0.000000 23 H 2.901998 1.067457 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447076 0.9924866 0.9276616 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6837674483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.447574793998E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 0.006150009 -0.000561532 0.004201358 2 1 0.000951634 -0.000068380 0.000650216 3 6 0.000978905 -0.000084261 0.000449661 4 6 0.000976954 0.000084821 0.000448783 5 6 0.006145505 0.000559142 0.004198083 6 1 0.000951017 0.000067999 0.000649693 7 6 0.002077551 -0.000011081 0.001001231 8 1 -0.000308524 0.000047771 0.000208456 9 1 0.000222696 -0.000010774 -0.000418687 10 6 0.002075825 0.000010189 0.001001159 11 1 -0.000308428 -0.000047931 0.000208443 12 1 0.000222373 0.000011008 -0.000418395 13 1 -0.000008842 0.000006477 -0.000022831 14 1 -0.000009069 -0.000006400 -0.000022946 15 6 -0.000941888 0.000000442 0.000628536 16 1 -0.000134055 0.000000225 0.000259365 17 1 0.000131091 -0.000000188 0.000007624 18 8 -0.002944808 0.000048711 -0.001206980 19 8 -0.002938882 -0.000047229 -0.001199246 20 6 -0.006128429 -0.000023918 -0.004905809 21 1 -0.000516412 0.000004000 -0.000406180 22 6 -0.006128214 0.000024869 -0.004905778 23 1 -0.000516008 -0.000003959 -0.000405758 ------------------------------------------------------------------- Cartesian Forces: Max 0.006150009 RMS 0.001991119 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 = 0.003607155 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.12543 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262581 -1.417527 0.465170 2 1 0 1.176106 -2.499511 0.383729 3 6 0 0.655096 -0.730933 1.446846 4 6 0 0.655215 0.730471 1.447132 5 6 0 1.262755 1.417353 0.465692 6 1 0 1.176447 2.499384 0.384682 7 6 0 2.155245 -0.771838 -0.554838 8 1 0 1.909696 -1.146166 -1.568062 9 1 0 3.191117 -1.127342 -0.356666 10 6 0 2.155231 0.771936 -0.554652 11 1 0 1.909452 1.146511 -1.567730 12 1 0 3.191139 1.127409 -0.356623 13 1 0 0.077801 -1.227557 2.223442 14 1 0 0.078060 1.226884 2.223966 15 6 0 -2.394131 0.000013 0.340278 16 1 0 -3.450011 -0.000049 0.040308 17 1 0 -2.190813 -0.000002 1.418202 18 8 0 -1.751599 -1.167182 -0.250365 19 8 0 -1.751763 1.167328 -0.250308 20 6 0 -0.812948 0.673091 -1.170806 21 1 0 -0.298749 1.451242 -1.689867 22 6 0 -0.812897 -0.672761 -1.170883 23 1 0 -0.298683 -1.450810 -1.690086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088486 0.000000 3 C 1.343182 2.128272 0.000000 4 C 2.438655 3.440195 1.461404 0.000000 5 C 2.834880 3.918680 2.438657 1.343181 0.000000 6 H 3.918684 4.998895 3.440195 2.128270 1.088486 7 C 1.501392 2.196468 2.501771 2.918031 2.574991 8 H 2.150913 2.485797 3.291825 3.766548 3.335614 9 H 2.116335 2.547804 3.137069 3.624356 3.297018 10 C 2.574996 3.541413 2.918049 2.501780 1.501392 11 H 3.335478 4.199936 3.766414 3.291746 2.150902 12 H 3.297177 4.214620 3.624562 3.137196 2.116349 13 H 2.128688 2.491724 1.087661 2.184019 3.389595 14 H 3.389596 4.298628 2.184018 1.087661 2.128687 15 C 3.923845 4.358451 3.325141 3.325238 3.923952 16 H 4.939461 5.269364 4.400505 4.400647 4.939650 17 H 3.852736 4.319007 2.938414 2.938418 3.852700 18 O 3.108046 3.278511 2.977082 3.503618 4.034711 19 O 4.034806 4.734990 3.503812 2.977531 3.108455 20 C 3.369706 4.054419 3.313388 3.002065 2.746015 21 H 3.913025 4.699302 3.938359 3.357129 2.661931 22 C 2.745716 3.116082 3.001815 3.313369 3.369761 23 H 2.661538 2.752360 3.356823 3.938280 3.913034 6 7 8 9 10 6 H 0.000000 7 C 3.541418 0.000000 8 H 4.200107 1.107718 0.000000 9 H 4.214456 1.112963 1.763484 0.000000 10 C 2.196462 1.543774 2.183209 2.172444 0.000000 11 H 2.485855 2.183215 2.292677 2.877455 1.107719 12 H 2.547712 2.172442 2.877294 2.254750 1.112961 13 H 4.298622 3.498899 4.211647 4.044717 4.003934 14 H 2.491721 4.003916 4.833812 4.679014 3.498905 15 C 4.358652 4.700405 4.845453 5.740353 4.700367 16 H 5.269712 5.689354 5.711995 6.747811 5.689347 17 H 4.318973 4.834960 5.200542 5.778081 4.834887 18 O 4.735023 3.938582 3.891253 4.944020 4.372195 19 O 3.279024 4.372393 4.527142 5.450586 3.938726 20 C 3.116502 3.358185 3.298530 4.465078 3.033068 21 H 2.752918 3.500352 3.411538 4.539348 2.787864 22 C 4.054600 3.033017 2.791840 4.111170 3.358076 23 H 4.699437 2.787751 2.232630 3.749846 3.500215 11 12 13 14 15 11 H 0.000000 12 H 1.763481 0.000000 13 H 4.833646 4.679260 0.000000 14 H 4.211581 4.044824 2.454441 0.000000 15 C 4.845181 5.740377 3.341210 3.341440 0.000000 16 H 5.711762 6.747858 4.326466 4.326779 1.097663 17 H 5.200235 5.778102 2.702205 2.702274 1.096931 18 O 4.526800 5.450422 3.077348 3.898912 1.457412 19 O 3.891083 4.944207 3.899003 3.077959 1.457413 20 C 2.791619 4.111206 3.990841 3.553176 2.288350 21 H 2.232471 3.749896 4.757283 3.938326 3.258555 22 C 3.298245 4.464967 3.552828 3.990922 2.288348 23 H 3.411291 4.539184 3.937929 4.757288 3.258553 16 17 18 19 20 16 H 0.000000 17 H 1.866594 0.000000 18 O 2.081175 2.083106 0.000000 19 O 2.081171 2.083110 2.334510 0.000000 20 C 2.978928 3.009073 2.261610 1.404621 0.000000 21 H 3.876880 3.917410 3.322511 2.064991 1.067401 22 C 2.978908 3.009090 1.404624 2.261605 1.345852 23 H 3.876833 3.917455 2.064996 3.322507 2.246124 21 22 23 21 H 0.000000 22 C 2.246126 0.000000 23 H 2.902052 1.067402 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392411 0.9852814 0.9224087 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1929217837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.460107806415E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 0.005457864 -0.000407951 0.003683998 2 1 0.000836316 -0.000042395 0.000571113 3 6 0.001063525 -0.000064752 0.000470808 4 6 0.001061676 0.000065111 0.000469909 5 6 0.005454116 0.000405954 0.003681246 6 1 0.000835788 0.000042083 0.000570662 7 6 0.001983366 -0.000009521 0.000949386 8 1 -0.000248321 0.000041222 0.000195708 9 1 0.000198536 -0.000010055 -0.000351564 10 6 0.001981892 0.000008779 0.000949231 11 1 -0.000248276 -0.000041378 0.000195690 12 1 0.000198266 0.000010264 -0.000351363 13 1 0.000017292 0.000004151 -0.000009705 14 1 0.000017041 -0.000004102 -0.000009845 15 6 -0.000855606 0.000000403 0.000595827 16 1 -0.000124552 0.000000198 0.000262337 17 1 0.000143100 -0.000000158 0.000001150 18 8 -0.002904763 0.000041062 -0.001281276 19 8 -0.002899396 -0.000039833 -0.001274597 20 6 -0.005500518 -0.000015874 -0.004282186 21 1 -0.000483698 0.000002446 -0.000377375 22 6 -0.005500300 0.000016748 -0.004282125 23 1 -0.000483351 -0.000002402 -0.000377029 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500518 RMS 0.001790426 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 = 0.003792765 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.38329 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276038 -1.418417 0.474137 2 1 0 1.200324 -2.501776 0.400139 3 6 0 0.657934 -0.731026 1.448181 4 6 0 0.658049 0.730566 1.448464 5 6 0 1.276203 1.418239 0.474653 6 1 0 1.200650 2.501639 0.401081 7 6 0 2.160266 -0.771805 -0.552387 8 1 0 1.902605 -1.145251 -1.563157 9 1 0 3.197983 -1.127924 -0.366435 10 6 0 2.160248 0.771901 -0.552201 11 1 0 1.902362 1.145592 -1.562825 12 1 0 3.197996 1.127997 -0.366388 13 1 0 0.078624 -1.227477 2.223423 14 1 0 0.078875 1.226805 2.223942 15 6 0 -2.396267 0.000014 0.341800 16 1 0 -3.454018 -0.000043 0.048425 17 1 0 -2.186158 -0.000006 1.418424 18 8 0 -1.757261 -1.167128 -0.252916 19 8 0 -1.757415 1.167277 -0.252847 20 6 0 -0.826551 0.673037 -1.181309 21 1 0 -0.313126 1.451240 -1.700963 22 6 0 -0.826498 -0.672705 -1.181387 23 1 0 -0.313051 -1.450806 -1.701172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088520 0.000000 3 C 1.342878 2.127941 0.000000 4 C 2.439129 3.441087 1.461592 0.000000 5 C 2.836656 3.921458 2.439130 1.342877 0.000000 6 H 3.921461 5.003415 3.441088 2.127940 1.088520 7 C 1.501239 2.195813 2.502187 2.918421 2.575397 8 H 2.148901 2.487548 3.284654 3.759983 3.334146 9 H 2.117739 2.542783 3.146777 3.633058 3.299032 10 C 2.575401 3.541944 2.918436 2.502194 1.501239 11 H 3.334012 4.201116 3.759848 3.284574 2.148890 12 H 3.299186 4.213491 3.633255 3.146898 2.117752 13 H 2.128440 2.491267 1.087687 2.184084 3.390015 14 H 3.390017 4.299561 2.184083 1.087686 2.128440 15 C 3.938945 4.381532 3.329662 3.329754 3.939042 16 H 4.956455 5.295778 4.404747 4.404882 4.956631 17 H 3.858804 4.331745 2.936688 2.936690 3.858765 18 O 3.129322 3.309845 2.986148 3.511361 4.051590 19 O 4.051686 4.757789 3.511547 2.986577 3.129709 20 C 3.396404 4.085173 3.330061 3.020439 2.778329 21 H 3.935916 4.725621 3.952512 3.373639 2.694505 22 C 2.778040 3.155112 3.020194 3.330040 3.396450 23 H 2.694109 2.794700 3.373325 3.952421 3.935907 6 7 8 9 10 6 H 0.000000 7 C 3.541949 0.000000 8 H 4.201283 1.107929 0.000000 9 H 4.213330 1.112769 1.763646 0.000000 10 C 2.195807 1.543706 2.182632 2.172726 0.000000 11 H 2.487608 2.182638 2.290843 2.877300 1.107931 12 H 2.542694 2.172723 2.877143 2.255921 1.112768 13 H 4.299555 3.499427 4.203791 4.055573 4.004342 14 H 2.491265 4.004327 4.826465 4.688671 3.499432 15 C 4.381718 4.707151 4.839504 5.750606 4.707109 16 H 5.296103 5.698839 5.709826 6.759684 5.698827 17 H 4.331706 4.834373 5.188390 5.783328 4.834299 18 O 4.757814 3.948794 3.887394 4.956699 4.381356 19 O 3.310331 4.381550 4.523323 5.462308 3.948926 20 C 3.155517 3.377008 3.301556 4.483787 3.053934 21 H 2.795254 3.518355 3.416170 4.556417 2.810468 22 C 4.085339 3.053886 2.795900 4.131321 3.376894 23 H 4.725736 2.810346 2.240880 3.770031 3.518205 11 12 13 14 15 11 H 0.000000 12 H 1.763644 0.000000 13 H 4.826297 4.688907 0.000000 14 H 4.203726 4.055673 2.454282 0.000000 15 C 4.839231 5.750622 3.342503 3.342725 0.000000 16 H 5.709589 6.759721 4.326288 4.326588 1.097681 17 H 5.188086 5.783342 2.698879 2.698944 1.096934 18 O 4.522983 5.462146 3.083240 3.903477 1.457476 19 O 3.887220 4.956867 3.903562 3.083827 1.457477 20 C 2.795680 4.131351 4.002936 3.566818 2.288412 21 H 2.240734 3.770086 4.767577 3.950812 3.258591 22 C 3.301269 4.483671 3.566476 4.003012 2.288411 23 H 3.415915 4.556240 3.950409 4.767571 3.258589 16 17 18 19 20 16 H 0.000000 17 H 1.866645 0.000000 18 O 2.081316 2.083147 0.000000 19 O 2.081313 2.083150 2.334405 0.000000 20 C 2.978064 3.010005 2.261491 1.404573 0.000000 21 H 3.877084 3.917261 3.322381 2.064860 1.067354 22 C 2.978048 3.010019 1.404575 2.261488 1.345742 23 H 3.877045 3.917299 2.064864 3.322378 2.246029 21 22 23 21 H 0.000000 22 C 2.246030 0.000000 23 H 2.902046 1.067355 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8339918 0.9779233 0.9170059 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6965854204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.471328073238E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=3.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004821443 -0.000292114 0.003211586 2 1 0.000727472 -0.000022919 0.000495779 3 6 0.001138453 -0.000050006 0.000493816 4 6 0.001136754 0.000050204 0.000492931 5 6 0.004818332 0.000290444 0.003209281 6 1 0.000727021 0.000022666 0.000495393 7 6 0.001886518 -0.000008782 0.000902179 8 1 -0.000193598 0.000035282 0.000181641 9 1 0.000177974 -0.000009015 -0.000289772 10 6 0.001885247 0.000008169 0.000901956 11 1 -0.000193589 -0.000035430 0.000181619 12 1 0.000177748 0.000009198 -0.000289641 13 1 0.000039247 0.000002751 0.000002165 14 1 0.000038995 -0.000002724 0.000002014 15 6 -0.000776431 0.000000364 0.000561507 16 1 -0.000114275 0.000000171 0.000262376 17 1 0.000151381 -0.000000132 -0.000005609 18 8 -0.002848233 0.000033305 -0.001327411 19 8 -0.002843457 -0.000032275 -0.001321714 20 6 -0.004929919 -0.000010454 -0.003734035 21 1 -0.000448807 0.000001305 -0.000346164 22 6 -0.004929756 0.000011250 -0.003734004 23 1 -0.000448522 -0.000001259 -0.000345893 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929919 RMS 0.001610029 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 = 0.003915534 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.64115 # 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 1.289300 -1.419121 0.482849 2 1 0 1.223770 -2.503637 0.415974 3 6 0 0.661310 -0.731097 1.449737 4 6 0 0.661420 0.730637 1.450017 5 6 0 1.289456 1.418938 0.483358 6 1 0 1.224082 2.503490 0.416904 7 6 0 2.165599 -0.771772 -0.549783 8 1 0 1.896491 -1.144397 -1.558086 9 1 0 3.204900 -1.128505 -0.375339 10 6 0 2.165578 0.771866 -0.549598 11 1 0 1.896247 1.144733 -1.557754 12 1 0 3.204905 1.128583 -0.375288 13 1 0 0.080255 -1.227420 2.223780 14 1 0 0.080497 1.226749 2.224294 15 6 0 -2.398434 0.000015 0.343396 16 1 0 -3.458219 -0.000038 0.057430 17 1 0 -2.180718 -0.000010 1.418525 18 8 0 -1.763444 -1.167084 -0.255842 19 8 0 -1.763589 1.167235 -0.255762 20 6 0 -0.840173 0.672995 -1.191549 21 1 0 -0.327965 1.451217 -1.712292 22 6 0 -0.840120 -0.672661 -1.191627 23 1 0 -0.327881 -1.450782 -1.712493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088550 0.000000 3 C 1.342617 2.127657 0.000000 4 C 2.439488 3.441803 1.461734 0.000000 5 C 2.838059 3.923704 2.439489 1.342616 0.000000 6 H 3.923707 5.007127 3.441803 2.127656 1.088550 7 C 1.501097 2.195242 2.502523 2.918730 2.575698 8 H 2.146991 2.489377 3.277726 3.753643 3.332668 9 H 2.119073 2.538118 3.155739 3.641102 3.300871 10 C 2.575701 3.542351 2.918743 2.502529 1.501097 11 H 3.332535 4.202193 3.753506 3.277645 2.146980 12 H 3.301021 4.212364 3.641291 3.155854 2.119086 13 H 2.128234 2.490887 1.087706 2.184136 3.390346 14 H 3.390348 4.300334 2.184134 1.087706 2.128234 15 C 3.953831 4.403851 3.334749 3.334835 3.953918 16 H 4.973300 5.321427 4.409477 4.409605 4.973463 17 H 3.863986 4.343247 2.934720 2.934720 3.863944 18 O 3.150942 3.340832 2.996418 3.520123 4.068677 19 O 4.068773 4.780255 3.520302 2.996826 3.151307 20 C 3.422749 4.115213 3.346986 3.039075 2.810172 21 H 3.958918 4.751659 3.967315 3.390917 2.727265 22 C 2.809893 3.193195 3.038833 3.346961 3.422786 23 H 2.726867 2.836635 3.390596 3.967212 3.958894 6 7 8 9 10 6 H 0.000000 7 C 3.542355 0.000000 8 H 4.202356 1.108126 0.000000 9 H 4.212206 1.112581 1.763825 0.000000 10 C 2.195237 1.543637 2.182091 2.173008 0.000000 11 H 2.489438 2.182096 2.289130 2.877201 1.108127 12 H 2.538031 2.173005 2.877047 2.257087 1.112579 13 H 4.300329 3.499847 4.196202 4.065540 4.004665 14 H 2.490886 4.004653 4.819395 4.697575 3.499852 15 C 4.404022 4.714215 4.834428 5.760859 4.714170 16 H 5.321731 5.708907 5.708973 6.771845 5.708889 17 H 4.343204 4.833252 5.176240 5.787601 4.833176 18 O 4.780274 3.959805 3.884775 4.969931 4.391245 19 O 3.341292 4.391436 4.520605 5.474541 3.959925 20 C 3.193585 3.396156 3.305539 4.502690 3.075128 21 H 2.837183 3.537085 3.421870 4.574226 2.833925 22 C 4.115366 3.075083 2.801047 4.151663 3.396039 23 H 4.751756 2.833795 2.250676 3.791093 3.536923 11 12 13 14 15 11 H 0.000000 12 H 1.763823 0.000000 13 H 4.819225 4.697802 0.000000 14 H 4.196137 4.065636 2.454169 0.000000 15 C 4.834153 5.760867 3.344598 3.344810 0.000000 16 H 5.708733 6.771872 4.326701 4.326987 1.097689 17 H 5.175936 5.787609 2.695731 2.695792 1.096952 18 O 4.520267 5.474381 3.090532 3.909173 1.457539 19 O 3.884596 4.970082 3.909253 3.091095 1.457540 20 C 2.800828 4.151686 4.015375 3.580819 2.288479 21 H 2.250541 3.791153 4.778536 3.964081 3.258632 22 C 3.305250 4.502568 3.580482 4.015447 2.288478 23 H 3.421606 4.574038 3.963673 4.778518 3.258631 16 17 18 19 20 16 H 0.000000 17 H 1.866706 0.000000 18 O 2.081441 2.083191 0.000000 19 O 2.081439 2.083193 2.334319 0.000000 20 C 2.977766 3.010396 2.261386 1.404517 0.000000 21 H 3.877699 3.916729 3.322251 2.064738 1.067315 22 C 2.977752 3.010407 1.404519 2.261384 1.345656 23 H 3.877667 3.916760 2.064741 3.322248 2.245941 21 22 23 21 H 0.000000 22 C 2.245942 0.000000 23 H 2.901999 1.067315 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289429 0.9704176 0.9114503 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1944380170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= 0.000267 0.000000 0.000142 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) = -0.481364096685E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.79D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004240468 -0.000206132 0.002783324 2 1 0.000626584 -0.000009209 0.000425363 3 6 0.001200232 -0.000038574 0.000517767 4 6 0.001198707 0.000038642 0.000516927 5 6 0.004237885 0.000204742 0.002781398 6 1 0.000626201 0.000009005 0.000425037 7 6 0.001788656 -0.000008297 0.000857802 8 1 -0.000144727 0.000029924 0.000166615 9 1 0.000160686 -0.000007879 -0.000233822 10 6 0.001787556 0.000007787 0.000857531 11 1 -0.000144745 -0.000030063 0.000166591 12 1 0.000160493 0.000008041 -0.000233743 13 1 0.000057421 0.000001956 0.000012859 14 1 0.000057183 -0.000001945 0.000012710 15 6 -0.000705063 0.000000323 0.000524711 16 1 -0.000103351 0.000000148 0.000259322 17 1 0.000155830 -0.000000112 -0.000012635 18 8 -0.002774926 0.000026477 -0.001347194 19 8 -0.002770742 -0.000025596 -0.001342387 20 6 -0.004414233 -0.000006843 -0.003254988 21 1 -0.000413092 0.000000457 -0.000314186 22 6 -0.004414151 0.000007561 -0.003255016 23 1 -0.000412870 -0.000000412 -0.000313987 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414233 RMS 0.001448503 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 = 0.003965110 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.89901 # 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 1.302314 -1.419668 0.491267 2 1 0 1.246260 -2.505133 0.431082 3 6 0 0.665267 -0.731149 1.451544 4 6 0 0.665372 0.730689 1.451822 5 6 0 1.302463 1.419482 0.491770 6 1 0 1.246558 2.504977 0.432001 7 6 0 2.171249 -0.771739 -0.547018 8 1 0 1.891455 -1.143604 -1.552889 9 1 0 3.211891 -1.129071 -0.383274 10 6 0 2.171225 0.771832 -0.546834 11 1 0 1.891210 1.143935 -1.552557 12 1 0 3.211889 1.129155 -0.383221 13 1 0 0.082730 -1.227375 2.224556 14 1 0 0.082963 1.226704 2.225065 15 6 0 -2.400636 0.000016 0.345054 16 1 0 -3.462598 -0.000032 0.067295 17 1 0 -2.174516 -0.000014 1.418479 18 8 0 -1.770154 -1.167051 -0.259137 19 8 0 -1.770289 1.167204 -0.259045 20 6 0 -0.853808 0.672962 -1.201534 21 1 0 -0.343171 1.451180 -1.723755 22 6 0 -0.853755 -0.672626 -1.201612 23 1 0 -0.343080 -1.450743 -1.723948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088576 0.000000 3 C 1.342393 2.127419 0.000000 4 C 2.439753 3.442365 1.461838 0.000000 5 C 2.839150 3.925486 2.439753 1.342393 0.000000 6 H 3.925489 5.010110 3.442365 2.127418 1.088576 7 C 1.500965 2.194752 2.502775 2.918958 2.575911 8 H 2.145197 2.491220 3.271127 3.747604 3.331209 9 H 2.120319 2.533857 3.163889 3.648430 3.302535 10 C 2.575914 3.542651 2.918968 2.502780 1.500965 11 H 3.331077 4.203151 3.747466 3.271046 2.145186 12 H 3.302681 4.211274 3.648613 3.164001 2.120331 13 H 2.128063 2.490585 1.087721 2.184172 3.390597 14 H 3.390599 4.300958 2.184171 1.087721 2.128063 15 C 3.968466 4.425271 3.340461 3.340543 3.968546 16 H 4.989941 5.346140 4.414742 4.414862 4.990091 17 H 3.868267 4.353422 2.932579 2.932577 3.868222 18 O 3.172851 3.371293 3.007942 3.529955 4.085951 19 O 4.086046 4.802281 3.530126 3.008331 3.173197 20 C 3.448701 4.144395 3.364215 3.058028 2.841492 21 H 3.981923 4.777240 3.982716 3.408893 2.760012 22 C 2.841223 3.230144 3.057792 3.364187 3.448730 23 H 2.759613 2.877828 3.408567 3.982604 3.981885 6 7 8 9 10 6 H 0.000000 7 C 3.542655 0.000000 8 H 4.203311 1.108308 0.000000 9 H 4.211118 1.112400 1.764019 0.000000 10 C 2.194748 1.543571 2.181585 2.173286 0.000000 11 H 2.491282 2.181591 2.287539 2.877147 1.108309 12 H 2.533772 2.173283 2.876995 2.258226 1.112398 13 H 4.300954 3.500163 4.188985 4.074567 4.004902 14 H 2.490585 4.004892 4.812685 4.705667 3.500167 15 C 4.425428 4.721603 4.830331 5.771114 4.721554 16 H 5.346423 5.719541 5.709521 6.784287 5.719518 17 H 4.353374 4.831606 5.164198 5.790895 4.831528 18 O 4.802293 3.971626 3.883520 4.983737 4.401875 19 O 3.371728 4.402063 4.519097 5.487297 3.971734 20 C 3.230519 3.415630 3.310563 4.521812 3.096648 21 H 2.878369 3.556457 3.428652 4.592717 2.858119 22 C 4.144535 3.096606 2.807382 4.172230 3.415509 23 H 4.777320 2.857982 2.262021 3.812965 3.556285 11 12 13 14 15 11 H 0.000000 12 H 1.764017 0.000000 13 H 4.812514 4.705887 0.000000 14 H 4.188918 4.074659 2.454080 0.000000 15 C 4.830054 5.771115 3.347555 3.347756 0.000000 16 H 5.709277 6.784306 4.327758 4.328031 1.097685 17 H 5.163894 5.790898 2.692830 2.692885 1.096983 18 O 4.518759 5.487140 3.099282 3.916039 1.457600 19 O 3.883335 4.983870 3.916116 3.099820 1.457601 20 C 2.807162 4.172246 4.028210 3.595240 2.288552 21 H 2.261894 3.813027 4.790115 3.978084 3.258682 22 C 3.310271 4.521685 3.594910 4.028276 2.288551 23 H 3.428378 4.592518 3.977674 4.790087 3.258682 16 17 18 19 20 16 H 0.000000 17 H 1.866776 0.000000 18 O 2.081551 2.083237 0.000000 19 O 2.081549 2.083239 2.334255 0.000000 20 C 2.978026 3.010255 2.261294 1.404457 0.000000 21 H 3.878750 3.915791 3.322126 2.064627 1.067281 22 C 2.978014 3.010265 1.404458 2.261292 1.345588 23 H 3.878725 3.915816 2.064629 3.322124 2.245859 21 22 23 21 H 0.000000 22 C 2.245859 0.000000 23 H 2.901923 1.067281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8240780 0.9627737 0.9057439 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6863892356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= 0.000289 0.000000 0.000165 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) = -0.490338869993E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=9.64D-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 0.003714448 -0.000143311 0.002398474 2 1 0.000534680 -0.000000364 0.000360751 3 6 0.001246272 -0.000029430 0.000541174 4 6 0.001244938 0.000029397 0.000540406 5 6 0.003712300 0.000142154 0.002396865 6 1 0.000534356 0.000000202 0.000360477 7 6 0.001690708 -0.000007712 0.000814637 8 1 -0.000101944 0.000025104 0.000151000 9 1 0.000146233 -0.000006782 -0.000184094 10 6 0.001689746 0.000007282 0.000814336 11 1 -0.000101981 -0.000025235 0.000150975 12 1 0.000146067 0.000006925 -0.000184054 13 1 0.000072080 0.000001524 0.000022337 14 1 0.000071867 -0.000001523 0.000022197 15 6 -0.000641936 0.000000282 0.000484832 16 1 -0.000091977 0.000000127 0.000253114 17 1 0.000156471 -0.000000095 -0.000019821 18 8 -0.002685120 0.000021085 -0.001342846 19 8 -0.002681500 -0.000020319 -0.001338828 20 6 -0.003950313 -0.000004485 -0.002838300 21 1 -0.000377619 -0.000000177 -0.000282687 22 6 -0.003950319 0.000005130 -0.002838395 23 1 -0.000377456 0.000000220 -0.000282550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950319 RMS 0.001304267 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 = 0.003942877 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.15686 # 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 1.315032 -1.420086 0.499355 2 1 0 1.267632 -2.506308 0.445333 3 6 0 0.669834 -0.731186 1.453633 4 6 0 0.669935 0.730726 1.453908 5 6 0 1.315174 1.419896 0.499853 6 1 0 1.267918 2.506145 0.446241 7 6 0 2.177214 -0.771709 -0.544088 8 1 0 1.887579 -1.142873 -1.547613 9 1 0 3.218975 -1.129613 -0.390156 10 6 0 2.177186 0.771801 -0.543905 11 1 0 1.887332 1.143198 -1.547282 12 1 0 3.218965 1.129702 -0.390102 13 1 0 0.086077 -1.227334 2.225790 14 1 0 0.086301 1.226663 2.226293 15 6 0 -2.402880 0.000017 0.346754 16 1 0 -3.467132 -0.000027 0.077960 17 1 0 -2.167611 -0.000018 1.418256 18 8 0 -1.777381 -1.167027 -0.262782 19 8 0 -1.777507 1.167182 -0.262680 20 6 0 -0.867445 0.672937 -1.211271 21 1 0 -0.358648 1.451133 -1.735258 22 6 0 -0.867393 -0.672599 -1.211349 23 1 0 -0.358552 -1.450694 -1.735445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088597 0.000000 3 C 1.342203 2.127226 0.000000 4 C 2.439942 3.442798 1.461913 0.000000 5 C 2.839982 3.926871 2.439942 1.342203 0.000000 6 H 3.926873 5.012454 3.442798 2.127225 1.088598 7 C 1.500841 2.194340 2.502944 2.919108 2.576055 8 H 2.143533 2.493015 3.264945 3.741945 3.329797 9 H 2.121463 2.530034 3.171186 3.655002 3.304023 10 C 2.576057 3.542863 2.919116 2.502948 1.500841 11 H 3.329666 4.203978 3.741805 3.264862 2.143522 12 H 3.304166 4.210252 3.655179 3.171295 2.121474 13 H 2.127924 2.490357 1.087733 2.184192 3.390777 14 H 3.390779 4.301446 2.184191 1.087732 2.127925 15 C 3.982819 4.445677 3.346850 3.346926 3.982891 16 H 5.006319 5.369767 4.420583 4.420696 5.006458 17 H 3.871663 4.362220 2.930350 2.930345 3.871616 18 O 3.194982 3.401059 3.020744 3.540882 4.103374 19 O 4.103468 4.823763 3.541046 3.021115 3.195308 20 C 3.474219 4.172588 3.381790 3.077345 2.872233 21 H 4.004823 4.802198 3.998665 3.427498 2.792558 22 C 2.871972 3.265795 3.077113 3.381759 3.474240 23 H 2.792159 2.917977 3.427169 3.998544 4.004773 6 7 8 9 10 6 H 0.000000 7 C 3.542866 0.000000 8 H 4.204137 1.108473 0.000000 9 H 4.210097 1.112230 1.764227 0.000000 10 C 2.194336 1.543510 2.181118 2.173553 0.000000 11 H 2.493077 2.181123 2.286070 2.877130 1.108474 12 H 2.529951 2.173550 2.876980 2.259315 1.112228 13 H 4.301443 3.500382 4.182238 4.082619 4.005058 14 H 2.490357 4.005050 4.806420 4.712907 3.500386 15 C 4.445822 4.729315 4.827303 5.781380 4.729263 16 H 5.370030 5.730713 5.711524 6.796993 5.730686 17 H 4.362169 4.829473 5.152384 5.793242 4.829394 18 O 4.823770 3.984248 3.883723 4.998119 4.413240 19 O 3.401470 4.413424 4.518878 5.500577 3.984346 20 C 3.266156 3.435416 3.316692 4.541172 3.118482 21 H 2.918511 3.576383 3.436512 4.611826 2.882927 22 C 4.172718 3.118444 2.814977 4.193044 3.435292 23 H 4.802264 2.882787 2.274893 3.835570 3.576202 11 12 13 14 15 11 H 0.000000 12 H 1.764226 0.000000 13 H 4.806247 4.713120 0.000000 14 H 4.182170 4.082709 2.453998 0.000000 15 C 4.827023 5.781374 3.351429 3.351619 0.000000 16 H 5.711274 6.797004 4.329520 4.329779 1.097671 17 H 5.152079 5.793240 2.690265 2.690314 1.097027 18 O 4.518540 5.500423 3.109518 3.924100 1.457661 19 O 3.883532 4.998237 3.924173 3.110033 1.457661 20 C 2.814755 4.193054 4.041488 3.610138 2.288629 21 H 2.274772 3.835633 4.802278 3.992775 3.258741 22 C 3.316395 4.541041 3.609815 4.041549 2.288628 23 H 3.436230 4.611618 3.992364 4.802240 3.258741 16 17 18 19 20 16 H 0.000000 17 H 1.866855 0.000000 18 O 2.081646 2.083285 0.000000 19 O 2.081645 2.083287 2.334210 0.000000 20 C 2.978820 3.009603 2.261213 1.404392 0.000000 21 H 3.880244 3.914439 3.322011 2.064527 1.067252 22 C 2.978811 3.009611 1.404393 2.261211 1.345536 23 H 3.880225 3.914459 2.064529 3.322010 2.245782 21 22 23 21 H 0.000000 22 C 2.245783 0.000000 23 H 2.901828 1.067252 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8193820 0.9550058 0.8998936 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1726310392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.498367979893E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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 0.003242559 -0.000098142 0.002056170 2 1 0.000452398 0.000004610 0.000302574 3 6 0.001274964 -0.000021957 0.000562117 4 6 0.001273831 0.000021850 0.000561440 5 6 0.003240770 0.000097184 0.002054829 6 1 0.000452126 -0.000004738 0.000302345 7 6 0.001593031 -0.000006893 0.000771419 8 1 -0.000065355 0.000020794 0.000135250 9 1 0.000134107 -0.000005791 -0.000140813 10 6 0.001592180 0.000006531 0.000771096 11 1 -0.000065405 -0.000020916 0.000135226 12 1 0.000133964 0.000005912 -0.000140802 13 1 0.000083432 0.000001291 0.000030498 14 1 0.000083247 -0.000001299 0.000030374 15 6 -0.000587210 0.000000243 0.000441652 16 1 -0.000080435 0.000000106 0.000243811 17 1 0.000153468 -0.000000077 -0.000026970 18 8 -0.002579682 0.000017265 -0.001317020 19 8 -0.002576589 -0.000016595 -0.001313697 20 6 -0.003534502 -0.000002978 -0.002477134 21 1 -0.000343207 -0.000000647 -0.000252574 22 6 -0.003534599 0.000003559 -0.002477301 23 1 -0.000343094 0.000000687 -0.000252489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534599 RMS 0.001175630 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 = 0.003871632 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.41470 # 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 1.327409 -1.420400 0.507084 2 1 0 1.287762 -2.507212 0.458621 3 6 0 0.675023 -0.731213 1.456026 4 6 0 0.675120 0.730752 1.456298 5 6 0 1.327544 1.420206 0.507577 6 1 0 1.288036 2.507042 0.459521 7 6 0 2.183484 -0.771682 -0.541000 8 1 0 1.884912 -1.142203 -1.542306 9 1 0 3.226165 -1.130122 -0.395934 10 6 0 2.183453 0.771772 -0.540818 11 1 0 1.884663 1.142522 -1.541975 12 1 0 3.226148 1.130216 -0.395881 13 1 0 0.090305 -1.227292 2.227512 14 1 0 0.090521 1.226621 2.228010 15 6 0 -2.405178 0.000018 0.348467 16 1 0 -3.471794 -0.000022 0.089321 17 1 0 -2.160097 -0.000021 1.417825 18 8 0 -1.785100 -1.167012 -0.266749 19 8 0 -1.785217 1.167169 -0.266638 20 6 0 -0.881071 0.672917 -1.220768 21 1 0 -0.374308 1.451080 -1.746722 22 6 0 -0.881019 -0.672577 -1.220847 23 1 0 -0.374207 -1.450638 -1.746906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088615 0.000000 3 C 1.342042 2.127073 0.000000 4 C 2.440070 3.443124 1.461965 0.000000 5 C 2.840605 3.927924 2.440070 1.342042 0.000000 6 H 3.927926 5.014254 3.443123 2.127072 1.088615 7 C 1.500726 2.193997 2.503039 2.919190 2.576144 8 H 2.142009 2.494704 3.259254 3.736734 3.328455 9 H 2.122493 2.526667 3.177611 3.660799 3.305338 10 C 2.576146 3.543004 2.919197 2.503043 1.500726 11 H 3.328325 4.204669 3.736592 3.259171 2.141998 12 H 3.305480 4.209323 3.660972 3.177717 2.122505 13 H 2.127813 2.490195 1.087741 2.184197 3.390897 14 H 3.390899 4.301817 2.184196 1.087741 2.127813 15 C 3.996867 4.464991 3.353956 3.354027 3.996932 16 H 5.022385 5.392194 4.427032 4.427138 5.022513 17 H 3.874226 4.369647 2.928140 2.928133 3.874176 18 O 3.217256 3.429982 3.034811 3.552897 4.120901 19 O 4.120995 4.844613 3.553056 3.035165 3.217564 20 C 3.499262 4.199691 3.399740 3.097056 2.902344 21 H 4.027515 4.826395 4.015108 3.446666 2.824733 22 C 2.902092 3.300017 3.096829 3.399707 3.499277 23 H 2.824338 2.956830 3.446336 4.014980 4.027455 6 7 8 9 10 6 H 0.000000 7 C 3.543007 0.000000 8 H 4.204825 1.108622 0.000000 9 H 4.209169 1.112073 1.764447 0.000000 10 C 2.193994 1.543454 2.180689 2.173808 0.000000 11 H 2.494767 2.180694 2.284725 2.877142 1.108624 12 H 2.526586 2.173805 2.876994 2.260338 1.112072 13 H 4.301814 3.500519 4.176048 4.089686 4.005144 14 H 2.490195 4.005137 4.800671 4.719277 3.500522 15 C 4.465124 4.737350 4.825408 5.791664 4.737295 16 H 5.392439 5.742380 5.714987 6.809938 5.742348 17 H 4.369592 4.826920 5.140919 5.794711 4.826839 18 O 4.844616 3.997644 3.885440 5.013065 4.425314 19 O 3.430372 4.425495 4.519997 5.514364 3.997731 20 C 3.300365 3.455495 3.323960 4.560777 3.140606 21 H 2.957355 3.596767 3.445428 4.631483 2.908230 22 C 4.199811 3.140572 2.823873 4.214118 3.455369 23 H 4.826448 2.908088 2.289239 3.858826 3.596579 11 12 13 14 15 11 H 0.000000 12 H 1.764446 0.000000 13 H 4.800497 4.719486 0.000000 14 H 4.175979 4.089774 2.453913 0.000000 15 C 4.825124 5.791652 3.356268 3.356449 0.000000 16 H 5.714732 6.809940 4.332044 4.332290 1.097646 17 H 5.140613 5.794705 2.688140 2.688184 1.097083 18 O 4.519658 5.514213 3.121236 3.933352 1.457719 19 O 3.885242 5.013168 3.933423 3.121730 1.457720 20 C 2.823648 4.214120 4.055244 3.625555 2.288710 21 H 2.289121 3.858887 4.814985 4.008109 3.258808 22 C 3.323658 4.560642 3.625239 4.055300 2.288709 23 H 3.445137 4.631268 4.007699 4.814940 3.258808 16 17 18 19 20 16 H 0.000000 17 H 1.866942 0.000000 18 O 2.081727 2.083334 0.000000 19 O 2.081726 2.083335 2.334181 0.000000 20 C 2.980105 3.008476 2.261141 1.404325 0.000000 21 H 3.882161 3.912684 3.321906 2.064441 1.067227 22 C 2.980098 3.008482 1.404325 2.261140 1.345495 23 H 3.882146 3.912699 2.064443 3.321905 2.245712 21 22 23 21 H 0.000000 22 C 2.245712 0.000000 23 H 2.901718 1.067228 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148411 0.9471325 0.8939113 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6536521258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.505557928088E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-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 0.002823444 -0.000066240 0.001755268 2 1 0.000380008 0.000006731 0.000251201 3 6 0.001285686 -0.000015801 0.000578534 4 6 0.001284740 0.000015643 0.000577955 5 6 0.002821956 0.000065445 0.001754151 6 1 0.000379780 -0.000006831 0.000251013 7 6 0.001495696 -0.000005851 0.000727331 8 1 -0.000034918 0.000016980 0.000119831 9 1 0.000123768 -0.000004925 -0.000104035 10 6 0.001494935 0.000005538 0.000726999 11 1 -0.000034980 -0.000017093 0.000119809 12 1 0.000123642 0.000005030 -0.000104048 13 1 0.000091677 0.000001159 0.000037224 14 1 0.000091521 -0.000001173 0.000037118 15 6 -0.000540772 0.000000210 0.000395382 16 1 -0.000069078 0.000000086 0.000231624 17 1 0.000147145 -0.000000063 -0.000033803 18 8 -0.002460099 0.000014915 -0.001272770 19 8 -0.002457485 -0.000014318 -0.001270040 20 6 -0.003162820 -0.000002040 -0.002164827 21 1 -0.000310465 -0.000000985 -0.000224460 22 6 -0.003162986 0.000002560 -0.002165044 23 1 -0.000310395 0.000001023 -0.000224415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162986 RMS 0.001060849 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 = 0.003796145 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.67255 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339413 -1.420629 0.514435 2 1 0 1.306576 -2.507891 0.470883 3 6 0 0.680829 -0.731230 1.458738 4 6 0 0.680922 0.730769 1.459007 5 6 0 1.339542 1.420432 0.514924 6 1 0 1.306839 2.507714 0.471774 7 6 0 2.190041 -0.771658 -0.537765 8 1 0 1.883465 -1.141594 -1.537014 9 1 0 3.233469 -1.130592 -0.400595 10 6 0 2.190006 0.771747 -0.537585 11 1 0 1.883212 1.141908 -1.536685 12 1 0 3.233446 1.130692 -0.400542 13 1 0 0.095405 -1.227247 2.229737 14 1 0 0.095613 1.226574 2.230230 15 6 0 -2.407545 0.000019 0.350159 16 1 0 -3.476558 -0.000018 0.101238 17 1 0 -2.152103 -0.000024 1.417158 18 8 0 -1.793272 -1.167002 -0.271002 19 8 0 -1.793381 1.167161 -0.270883 20 6 0 -0.894671 0.672902 -1.230032 21 1 0 -0.390068 1.451021 -1.758081 22 6 0 -0.894620 -0.672560 -1.230112 23 1 0 -0.389965 -1.450578 -1.758263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088629 0.000000 3 C 1.341906 2.126955 0.000000 4 C 2.440152 3.443363 1.461999 0.000000 5 C 2.841062 3.928709 2.440152 1.341905 0.000000 6 H 3.928710 5.015606 3.443363 2.126955 1.088629 7 C 1.500618 2.193715 2.503073 2.919217 2.576191 8 H 2.140630 2.496241 3.254114 3.732023 3.327203 9 H 2.123405 2.523756 3.183171 3.665826 3.306487 10 C 2.576192 3.543089 2.919222 2.503077 1.500618 11 H 3.327072 4.205220 3.731880 3.254030 2.140619 12 H 3.306627 4.208503 3.665996 3.183275 2.123416 13 H 2.127725 2.490091 1.087747 2.184189 3.390968 14 H 3.390970 4.302088 2.184188 1.087747 2.127725 15 C 4.010602 4.483178 3.361805 3.361870 4.010659 16 H 5.038100 5.413358 4.434112 4.434211 5.038218 17 H 3.876044 4.375762 2.926072 2.926062 3.875991 18 O 3.239592 3.457953 3.050094 3.565965 4.138481 19 O 4.138573 4.864768 3.566118 3.050432 3.239884 20 C 3.523801 4.225642 3.418080 3.117174 2.931788 21 H 4.049916 4.849729 4.031993 3.466330 2.856403 22 C 2.931545 3.332730 3.116953 3.418044 3.523812 23 H 2.856012 2.994204 3.465999 4.031860 4.049848 6 7 8 9 10 6 H 0.000000 7 C 3.543091 0.000000 8 H 4.205375 1.108756 0.000000 9 H 4.208349 1.111931 1.764675 0.000000 10 C 2.193712 1.543405 2.180298 2.174045 0.000000 11 H 2.496305 2.180303 2.283503 2.877178 1.108758 12 H 2.523676 2.174042 2.877030 2.261284 1.111930 13 H 4.302086 3.500590 4.170481 4.095783 4.005172 14 H 2.490091 4.005166 4.795494 4.724787 3.500592 15 C 4.483300 4.745702 4.824673 5.801978 4.745644 16 H 5.413586 5.754485 5.719870 6.823086 5.754448 17 H 4.375704 4.824039 5.129924 5.795411 4.823957 18 O 4.864766 4.011763 3.888680 5.028543 4.438054 19 O 3.458322 4.438231 4.522459 5.528627 4.011840 20 C 3.333065 3.475836 3.332368 4.580622 3.162987 21 H 2.994720 3.617518 3.455355 4.651615 2.933907 22 C 4.225753 3.162957 2.834068 4.235447 3.475707 23 H 4.849771 2.933765 2.304974 3.882644 3.617324 11 12 13 14 15 11 H 0.000000 12 H 1.764674 0.000000 13 H 4.795319 4.724992 0.000000 14 H 4.170410 4.095870 2.453821 0.000000 15 C 4.824385 5.801961 3.362106 3.362277 0.000000 16 H 5.719609 6.823081 4.335380 4.335613 1.097611 17 H 5.129616 5.795402 2.686569 2.686607 1.097150 18 O 4.522119 5.528478 3.134394 3.943762 1.457776 19 O 3.888474 5.028631 3.943831 3.134868 1.457776 20 C 2.833838 4.235442 4.069498 3.641514 2.288790 21 H 2.304858 3.882702 4.828198 4.024039 3.258880 22 C 3.332062 4.580484 3.641206 4.069550 2.288790 23 H 3.455056 4.651394 4.023630 4.828147 3.258880 16 17 18 19 20 16 H 0.000000 17 H 1.867037 0.000000 18 O 2.081794 2.083382 0.000000 19 O 2.081794 2.083383 2.334164 0.000000 20 C 2.981819 3.006921 2.261077 1.404257 0.000000 21 H 3.884457 3.910555 3.321812 2.064370 1.067206 22 C 2.981813 3.006926 1.404258 2.261076 1.345463 23 H 3.884446 3.910566 2.064371 3.321811 2.245645 21 22 23 21 H 0.000000 22 C 2.245646 0.000000 23 H 2.901599 1.067207 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104436 0.9391762 0.8878131 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1302016365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.512004798932E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-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 0.002455009 -0.000044140 0.001494079 2 1 0.000317443 0.000006959 0.000206760 3 6 0.001278767 -0.000010799 0.000588579 4 6 0.001277996 0.000010603 0.000588095 5 6 0.002453771 0.000043484 0.001493154 6 1 0.000317253 -0.000007039 0.000206605 7 6 0.001398708 -0.000004695 0.000682010 8 1 -0.000010436 0.000013648 0.000105185 9 1 0.000114689 -0.000004180 -0.000073621 10 6 0.001398018 0.000004422 0.000681677 11 1 -0.000010504 -0.000013752 0.000105164 12 1 0.000114578 0.000004270 -0.000073651 13 1 0.000097037 0.000001071 0.000042427 14 1 0.000096909 -0.000001088 0.000042340 15 6 -0.000502174 0.000000176 0.000346685 16 1 -0.000058289 0.000000072 0.000216900 17 1 0.000137950 -0.000000049 -0.000039992 18 8 -0.002328424 0.000013747 -0.001213411 19 8 -0.002326233 -0.000013216 -0.001211195 20 6 -0.002831125 -0.000001467 -0.001895062 21 1 -0.000279813 -0.000001217 -0.000198705 22 6 -0.002831349 0.000001937 -0.001895328 23 1 -0.000279780 0.000001253 -0.000198692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831349 RMS 0.000958196 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 = 0.003776406 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.93040 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351030 -1.420794 0.521405 2 1 0 1.324056 -2.508392 0.482099 3 6 0 0.687230 -0.731241 1.461771 4 6 0 0.687319 0.730779 1.462039 5 6 0 1.351153 1.420594 0.521889 6 1 0 1.324309 2.508209 0.482982 7 6 0 2.196859 -0.771637 -0.534400 8 1 0 1.883205 -1.141047 -1.531777 9 1 0 3.240887 -1.131020 -0.404167 10 6 0 2.196821 0.771724 -0.534222 11 1 0 1.882947 1.141355 -1.531449 12 1 0 3.240858 1.131126 -0.404117 13 1 0 0.101342 -1.227196 2.232465 14 1 0 0.101543 1.226522 2.232953 15 6 0 -2.410004 0.000020 0.351789 16 1 0 -3.481401 -0.000014 0.113541 17 1 0 -2.143787 -0.000026 1.416229 18 8 0 -1.801848 -1.166996 -0.275496 19 8 0 -1.801949 1.167157 -0.275369 20 6 0 -0.908231 0.672891 -1.239071 21 1 0 -0.405860 1.450959 -1.769285 22 6 0 -0.908182 -0.672547 -1.239153 23 1 0 -0.405756 -1.450513 -1.769466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088641 0.000000 3 C 1.341791 2.126868 0.000000 4 C 2.440199 3.443536 1.462020 0.000000 5 C 2.841389 3.929281 2.440199 1.341791 0.000000 6 H 3.929282 5.016601 3.443536 2.126868 1.088642 7 C 1.500519 2.193484 2.503061 2.919201 2.576207 8 H 2.139398 2.497594 3.249559 3.727842 3.326053 9 H 2.124197 2.521282 3.187901 3.670113 3.307478 10 C 2.576208 3.543132 2.919205 2.503064 1.500519 11 H 3.325922 4.205638 3.727697 3.249472 2.139387 12 H 3.307618 4.207801 3.670281 3.188005 2.124208 13 H 2.127658 2.490035 1.087752 2.184168 3.391001 14 H 3.391003 4.302279 2.184167 1.087752 2.127658 15 C 4.024035 4.500257 3.370409 3.370470 4.024086 16 H 5.053450 5.433250 4.441835 4.441928 5.053558 17 H 3.877246 4.380688 2.924278 2.924266 3.877191 18 O 3.261917 3.484905 3.066510 3.580018 4.156063 19 O 4.156154 4.884191 3.580165 3.066834 3.262193 20 C 3.547824 4.250423 3.436806 3.137694 2.960550 21 H 4.071964 4.872145 4.049268 3.486424 2.887473 22 C 2.960316 3.363914 3.137478 3.436769 3.547830 23 H 2.887087 3.030000 3.486096 4.049132 4.071891 6 7 8 9 10 6 H 0.000000 7 C 3.543134 0.000000 8 H 4.205793 1.108875 0.000000 9 H 4.207648 1.111806 1.764910 0.000000 10 C 2.193482 1.543361 2.179946 2.174264 0.000000 11 H 2.497659 2.179951 2.282402 2.877231 1.108877 12 H 2.521203 2.174261 2.877083 2.262146 1.111804 13 H 4.302277 3.500610 4.165570 4.100954 4.005155 14 H 2.490035 4.005150 4.790918 4.729470 3.500612 15 C 4.500369 4.754364 4.825091 5.812340 4.754301 16 H 5.433462 5.766963 5.726083 6.836399 5.766921 17 H 4.380626 4.820948 5.119505 5.795490 4.820864 18 O 4.884187 4.026536 3.893395 5.044504 4.451396 19 O 3.485255 4.451571 4.526227 5.543321 4.026604 20 C 3.364238 3.496399 3.341880 4.600690 3.185582 21 H 3.030507 3.638547 3.466226 4.672144 2.959847 22 C 4.250526 3.185557 2.845516 4.257014 3.496268 23 H 4.872179 2.959707 2.321984 3.906933 3.638348 11 12 13 14 15 11 H 0.000000 12 H 1.764909 0.000000 13 H 4.790741 4.729673 0.000000 14 H 4.165499 4.101040 2.453718 0.000000 15 C 4.824797 5.812317 3.368955 3.369118 0.000000 16 H 5.725814 6.836388 4.339569 4.339791 1.097567 17 H 5.119194 5.795477 2.685663 2.685696 1.097225 18 O 4.525883 5.543175 3.148908 3.955268 1.457830 19 O 3.893182 5.044579 3.955335 3.149363 1.457830 20 C 2.845281 4.257002 4.084254 3.658019 2.288868 21 H 2.321866 3.906985 4.841877 4.040512 3.258953 22 C 3.341568 4.600548 3.657718 4.084302 2.288867 23 H 3.465919 4.671919 4.040107 4.841821 3.258954 16 17 18 19 20 16 H 0.000000 17 H 1.867139 0.000000 18 O 2.081850 2.083429 0.000000 19 O 2.081850 2.083428 2.334154 0.000000 20 C 2.983884 3.005001 2.261020 1.404191 0.000000 21 H 3.887069 3.908100 3.321728 2.064314 1.067190 22 C 2.983880 3.005005 1.404191 2.261020 1.345438 23 H 3.887063 3.908108 2.064316 3.321728 2.245583 21 22 23 21 H 0.000000 22 C 2.245584 0.000000 23 H 2.901472 1.067190 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8061792 0.9311609 0.8816174 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6032033340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.517793463401E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=8.52D-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 0.002134351 -0.000029151 0.001270296 2 1 0.000264309 0.000006121 0.000169098 3 6 0.001255357 -0.000006856 0.000590915 4 6 0.001254735 0.000006639 0.000590522 5 6 0.002133324 0.000028606 0.001269532 6 1 0.000264153 -0.000006183 0.000168973 7 6 0.001302166 -0.000003555 0.000635489 8 1 0.000008468 0.000010821 0.000091671 9 1 0.000106422 -0.000003524 -0.000049241 10 6 0.001301531 0.000003314 0.000635153 11 1 0.000008393 -0.000010919 0.000091652 12 1 0.000106322 0.000003604 -0.000049283 13 1 0.000099775 0.000001001 0.000046070 14 1 0.000099676 -0.000001021 0.000046002 15 6 -0.000470702 0.000000149 0.000296551 16 1 -0.000048437 0.000000061 0.000200116 17 1 0.000126462 -0.000000043 -0.000045218 18 8 -0.002187136 0.000013422 -0.001142420 19 8 -0.002185308 -0.000012938 -0.001140612 20 6 -0.002535309 -0.000001124 -0.001662033 21 1 -0.000251502 -0.000001361 -0.000175461 22 6 -0.002535554 0.000001544 -0.001662304 23 1 -0.000251496 0.000001395 -0.000175470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535554 RMS 0.000866029 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 = 0.003862541 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.18825 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362263 -1.420910 0.528004 2 1 0 1.340243 -2.508755 0.492296 3 6 0 0.694186 -0.731247 1.465117 4 6 0 0.694272 0.730783 1.465383 5 6 0 1.362381 1.420707 0.528484 6 1 0 1.340486 2.508567 0.493171 7 6 0 2.203907 -0.771618 -0.530928 8 1 0 1.884056 -1.140558 -1.526627 9 1 0 3.248414 -1.131405 -0.406721 10 6 0 2.203866 0.771704 -0.530752 11 1 0 1.883793 1.140861 -1.526300 12 1 0 3.248378 1.131516 -0.406674 13 1 0 0.108063 -1.227140 2.235677 14 1 0 0.108258 1.226465 2.236161 15 6 0 -2.412579 0.000021 0.353318 16 1 0 -3.486304 -0.000010 0.126041 17 1 0 -2.135325 -0.000029 1.415020 18 8 0 -1.810768 -1.166992 -0.280182 19 8 0 -1.810862 1.167154 -0.280049 20 6 0 -0.921741 0.672883 -1.247899 21 1 0 -0.421632 1.450894 -1.780303 22 6 0 -0.921693 -0.672536 -1.247982 23 1 0 -0.421528 -1.450445 -1.780484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088653 0.000000 3 C 1.341695 2.126806 0.000000 4 C 2.440221 3.443658 1.462030 0.000000 5 C 2.841618 3.929691 2.440220 1.341694 0.000000 6 H 3.929692 5.017322 3.443658 2.126806 1.088653 7 C 1.500427 2.193296 2.503015 2.919155 2.576201 8 H 2.138310 2.498748 3.245591 3.724195 3.325012 9 H 2.124874 2.519214 3.191863 3.673712 3.308324 10 C 2.576202 3.543146 2.919159 2.503018 1.500427 11 H 3.324880 4.205932 3.724048 3.245503 2.138299 12 H 3.308464 4.207220 3.673879 3.191965 2.124885 13 H 2.127607 2.490016 1.087755 2.184138 3.391005 14 H 3.391006 4.302408 2.184137 1.087755 2.127608 15 C 4.037201 4.516297 3.379768 3.379826 4.037246 16 H 5.068444 5.451925 4.450205 4.450293 5.068544 17 H 3.877992 4.384598 2.922896 2.922883 3.877936 18 O 3.284168 3.510828 3.083948 3.594965 4.173608 19 O 4.173697 4.902885 3.595107 3.084258 3.284431 20 C 3.571341 4.274069 3.455902 3.158599 2.988644 21 H 4.093631 4.893641 4.066883 3.506890 2.917894 22 C 2.988418 3.393614 3.158388 3.455864 3.571343 23 H 2.917515 3.064209 3.506564 4.066745 4.093553 6 7 8 9 10 6 H 0.000000 7 C 3.543147 0.000000 8 H 4.206087 1.108980 0.000000 9 H 4.207065 1.111696 1.765147 0.000000 10 C 2.193294 1.543322 2.179632 2.174463 0.000000 11 H 2.498814 2.179636 2.281419 2.877298 1.108982 12 H 2.519136 2.174460 2.877150 2.262921 1.111695 13 H 4.302406 3.500595 4.161319 4.105269 4.005108 14 H 2.490017 4.005104 4.786943 4.733387 3.500597 15 C 4.516399 4.763324 4.826612 5.822767 4.763259 16 H 5.452123 5.779748 5.733491 6.849840 5.779701 17 H 4.384532 4.817780 5.109747 5.795118 4.817694 18 O 4.902878 4.041882 3.899492 5.060889 4.465267 19 O 3.511161 4.465440 4.531216 5.558390 4.041940 20 C 3.393926 3.517145 3.352425 4.620955 3.208346 21 H 3.064705 3.659775 3.477955 4.692998 2.985953 22 C 4.274165 3.208326 2.858131 4.278793 3.517011 23 H 4.893668 2.985817 2.340126 3.931600 3.659572 11 12 13 14 15 11 H 0.000000 12 H 1.765147 0.000000 13 H 4.786764 4.733588 0.000000 14 H 4.161245 4.105355 2.453604 0.000000 15 C 4.826312 5.822740 3.376808 3.376963 0.000000 16 H 5.733215 6.849823 4.344638 4.344850 1.097515 17 H 5.109432 5.795103 2.685529 2.685559 1.097306 18 O 4.530868 5.558245 3.164660 3.967780 1.457881 19 O 3.899270 5.060950 3.967845 3.165099 1.457881 20 C 2.857889 4.278773 4.099497 3.675054 2.288937 21 H 2.340004 3.931644 4.855979 4.057478 3.259024 22 C 3.352107 4.620811 3.674760 4.099543 2.288937 23 H 3.477640 4.692769 4.057077 4.855919 3.259025 16 17 18 19 20 16 H 0.000000 17 H 1.867246 0.000000 18 O 2.081895 2.083471 0.000000 19 O 2.081895 2.083471 2.334146 0.000000 20 C 2.986214 3.002787 2.260969 1.404128 0.000000 21 H 3.889921 3.905382 3.321654 2.064275 1.067176 22 C 2.986212 3.002790 1.404128 2.260969 1.345419 23 H 3.889917 3.905388 2.064276 3.321654 2.245525 21 22 23 21 H 0.000000 22 C 2.245525 0.000000 23 H 2.901339 1.067177 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020398 0.9231105 0.8753432 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0736483281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.522997475510E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-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 0.001857721 -0.000019184 0.001080886 2 1 0.000219945 0.000004846 0.000137832 3 6 0.001217283 -0.000003896 0.000584937 4 6 0.001216797 0.000003670 0.000584630 5 6 0.001856875 0.000018729 0.001080260 6 1 0.000219819 -0.000004895 0.000137732 7 6 0.001206368 -0.000002547 0.000588112 8 1 0.000022315 0.000008473 0.000079529 9 1 0.000098626 -0.000002966 -0.000030376 10 6 0.001205778 0.000002332 0.000587778 11 1 0.000022234 -0.000008563 0.000079512 12 1 0.000098534 0.000003036 -0.000030431 13 1 0.000100197 0.000000937 0.000048198 14 1 0.000100122 -0.000000958 0.000048146 15 6 -0.000445320 0.000000132 0.000246257 16 1 -0.000039805 0.000000047 0.000181837 17 1 0.000113311 -0.000000033 -0.000049207 18 8 -0.002039007 0.000013558 -0.001063223 19 8 -0.002037489 -0.000013125 -0.001061751 20 6 -0.002271377 -0.000000906 -0.001460462 21 1 -0.000225638 -0.000001438 -0.000154720 22 6 -0.002271642 0.000001283 -0.001460735 23 1 -0.000225647 0.000001469 -0.000154741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271642 RMS 0.000782863 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 = 0.004066208 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.44612 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373136 -1.420990 0.534257 2 1 0 1.355231 -2.509015 0.501543 3 6 0 0.701649 -0.731249 1.468757 4 6 0 0.701732 0.730784 1.469021 5 6 0 1.373249 1.420784 0.534734 6 1 0 1.355466 2.508824 0.502413 7 6 0 2.211150 -0.771602 -0.527372 8 1 0 1.885907 -1.140125 -1.521581 9 1 0 3.256037 -1.131748 -0.408363 10 6 0 2.211105 0.771686 -0.527198 11 1 0 1.885637 1.140421 -1.521257 12 1 0 3.255995 1.131864 -0.408321 13 1 0 0.115499 -1.227078 2.239340 14 1 0 0.115690 1.226402 2.239821 15 6 0 -2.415297 0.000021 0.354704 16 1 0 -3.491256 -0.000007 0.138542 17 1 0 -2.126904 -0.000031 1.413522 18 8 0 -1.819970 -1.166987 -0.285011 19 8 0 -1.820059 1.167151 -0.284871 20 6 0 -0.935195 0.672877 -1.256528 21 1 0 -0.437348 1.450826 -1.791117 22 6 0 -0.935148 -0.672528 -1.256613 23 1 0 -0.437245 -1.450376 -1.791300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088664 0.000000 3 C 1.341614 2.126764 0.000000 4 C 2.440225 3.443744 1.462033 0.000000 5 C 2.841774 3.929981 2.440224 1.341614 0.000000 6 H 3.929982 5.017839 3.443744 2.126764 1.088664 7 C 1.500343 2.193142 2.502949 2.919091 2.576180 8 H 2.137356 2.499702 3.242186 3.721058 3.324080 9 H 2.125444 2.517511 3.195134 3.676693 3.309040 10 C 2.576181 3.543138 2.919094 2.502952 1.500343 11 H 3.323947 4.206119 3.720909 3.242097 2.137345 12 H 3.309180 4.206751 3.676860 3.195236 2.125455 13 H 2.127572 2.490027 1.087758 2.184099 3.390987 14 H 3.390988 4.302489 2.184098 1.087757 2.127572 15 C 4.050153 4.531413 3.389871 3.389925 4.050193 16 H 5.083119 5.469491 4.459220 4.459303 5.083210 17 H 3.878468 4.387707 2.922061 2.922046 3.878409 18 O 3.306304 3.535762 3.102279 3.610699 4.191085 19 O 4.191174 4.920885 3.610837 3.102577 3.306554 20 C 3.594382 4.296661 3.475343 3.179859 3.016107 21 H 4.114918 4.914262 4.084795 3.527672 2.947669 22 C 3.015889 3.421934 3.179653 3.475305 3.594382 23 H 2.947297 3.096904 3.527350 4.084657 4.114837 6 7 8 9 10 6 H 0.000000 7 C 3.543140 0.000000 8 H 4.206275 1.109073 0.000000 9 H 4.206596 1.111602 1.765385 0.000000 10 C 2.193140 1.543288 2.179352 2.174642 0.000000 11 H 2.499769 2.179357 2.280546 2.877374 1.109075 12 H 2.517432 2.174639 2.877225 2.263612 1.111600 13 H 4.302488 3.500559 4.157696 4.108820 4.005042 14 H 2.490028 4.005038 4.783541 4.736616 3.500561 15 C 4.531508 4.772575 4.829155 5.833285 4.772506 16 H 5.469675 5.792774 5.741930 6.863375 5.792723 17 H 4.387638 4.814676 5.100715 5.794489 4.814588 18 O 4.920875 4.057708 3.906834 5.077629 4.479584 19 O 3.536079 4.479755 4.537307 5.573772 4.057757 20 C 3.422236 3.538032 3.363903 4.641388 3.231236 21 H 3.097389 3.681138 3.490443 4.714106 3.012146 22 C 4.296752 3.231222 2.871795 4.300750 3.537896 23 H 4.914284 3.012016 2.359245 3.956561 3.680933 11 12 13 14 15 11 H 0.000000 12 H 1.765384 0.000000 13 H 4.783360 4.736817 0.000000 14 H 4.157621 4.108906 2.453481 0.000000 15 C 4.828849 5.833252 3.385640 3.385790 0.000000 16 H 5.741645 6.863352 4.350602 4.350806 1.097458 17 H 5.100397 5.794472 2.686260 2.686286 1.097391 18 O 4.536955 5.573629 3.181510 3.981189 1.457929 19 O 3.906603 5.077677 3.981251 3.181934 1.457929 20 C 2.871545 4.300721 4.115202 3.692588 2.288997 21 H 2.359118 3.956596 4.870463 4.074884 3.259090 22 C 3.363577 4.641241 3.692299 4.115246 2.288997 23 H 3.490119 4.713875 4.074487 4.870401 3.259091 16 17 18 19 20 16 H 0.000000 17 H 1.867359 0.000000 18 O 2.081931 2.083509 0.000000 19 O 2.081931 2.083508 2.334138 0.000000 20 C 2.988719 3.000357 2.260922 1.404069 0.000000 21 H 3.892924 3.902474 3.321588 2.064253 1.067166 22 C 2.988717 3.000359 1.404069 2.260922 1.345405 23 H 3.892922 3.902477 2.064254 3.321588 2.245470 21 22 23 21 H 0.000000 22 C 2.245470 0.000000 23 H 2.901202 1.067166 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980182 0.9150468 0.8690085 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5424848928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.527679693154E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=7.38D-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 0.001620733 -0.000012676 0.000922256 2 1 0.000183452 0.000003551 0.000112364 3 6 0.001166816 -0.000001802 0.000570795 4 6 0.001166449 0.000001572 0.000570557 5 6 0.001620043 0.000012297 0.000921750 6 1 0.000183350 -0.000003592 0.000112285 7 6 0.001111832 -0.000001737 0.000540437 8 1 0.000031745 0.000006572 0.000068862 9 1 0.000091094 -0.000002477 -0.000016373 10 6 0.001111274 0.000001546 0.000540101 11 1 0.000031659 -0.000006656 0.000068847 12 1 0.000091011 0.000002539 -0.000016438 13 1 0.000098642 0.000000877 0.000048924 14 1 0.000098587 -0.000000899 0.000048886 15 6 -0.000424828 0.000000108 0.000197156 16 1 -0.000032570 0.000000038 0.000162691 17 1 0.000099173 -0.000000026 -0.000051797 18 8 -0.001886921 0.000013850 -0.000979076 19 8 -0.001885662 -0.000013454 -0.000977884 20 6 -0.002035601 -0.000000751 -0.001285677 21 1 -0.000202198 -0.000001459 -0.000136348 22 6 -0.002035862 0.000001091 -0.001285942 23 1 -0.000202219 0.000001489 -0.000136376 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035862 RMS 0.000707418 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 = 0.004355489 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.70399 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383688 -1.421043 0.540204 2 1 0 1.369156 -2.509201 0.509945 3 6 0 0.709562 -0.731249 1.472665 4 6 0 0.709644 0.730782 1.472927 5 6 0 1.383797 1.420835 0.540678 6 1 0 1.369384 2.509005 0.510808 7 6 0 2.218550 -0.771587 -0.523757 8 1 0 1.888623 -1.139743 -1.516650 9 1 0 3.263743 -1.132051 -0.409221 10 6 0 2.218502 0.771671 -0.523584 11 1 0 1.888346 1.140032 -1.516327 12 1 0 3.263695 1.132172 -0.409185 13 1 0 0.123570 -1.227013 2.243411 14 1 0 0.123757 1.226335 2.243889 15 6 0 -2.418191 0.000022 0.355909 16 1 0 -3.496258 -0.000003 0.150853 17 1 0 -2.118707 -0.000033 1.411734 18 8 0 -1.829395 -1.166979 -0.289935 19 8 0 -1.829477 1.167146 -0.289789 20 6 0 -0.948592 0.672873 -1.264977 21 1 0 -0.452991 1.450757 -1.801729 22 6 0 -0.948547 -0.672522 -1.265063 23 1 0 -0.452890 -1.450304 -1.801913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088675 0.000000 3 C 1.341546 2.126736 0.000000 4 C 2.440217 3.443803 1.462031 0.000000 5 C 2.841879 3.930183 2.440217 1.341545 0.000000 6 H 3.930185 5.018206 3.443803 2.126736 1.088675 7 C 1.500267 2.193014 2.502872 2.919016 2.576150 8 H 2.136525 2.500469 3.239298 3.718390 3.323252 9 H 2.125919 2.516122 3.197809 3.679138 3.309643 10 C 2.576151 3.543118 2.919020 2.502875 1.500267 11 H 3.323117 4.206214 3.718238 3.239207 2.136513 12 H 3.309785 4.206385 3.679305 3.197911 2.125931 13 H 2.127548 2.490060 1.087759 2.184054 3.390955 14 H 3.390956 4.302535 2.184053 1.087759 2.127548 15 C 4.062963 4.545758 3.400696 3.400748 4.062998 16 H 5.097531 5.486098 4.468873 4.468952 5.097615 17 H 3.878866 4.390254 2.921899 2.921883 3.878806 18 O 3.328300 3.559788 3.121365 3.627106 4.208480 19 O 4.208567 4.938254 3.627239 3.121652 3.328538 20 C 3.617001 4.318321 3.495098 3.201440 3.043004 21 H 4.135853 4.934098 4.102967 3.548726 2.976837 22 C 3.042794 3.449027 3.201239 3.495061 3.616998 23 H 2.976473 3.128227 3.548408 4.102828 4.135770 6 7 8 9 10 6 H 0.000000 7 C 3.543120 0.000000 8 H 4.206371 1.109156 0.000000 9 H 4.206227 1.111522 1.765619 0.000000 10 C 2.193012 1.543258 2.179105 2.174803 0.000000 11 H 2.500537 2.179110 2.279775 2.877457 1.109157 12 H 2.516043 2.174799 2.877307 2.264223 1.111520 13 H 4.302534 3.500510 4.154647 4.111711 4.004965 14 H 2.490060 4.004961 4.780662 4.739251 3.500512 15 C 4.545845 4.782108 4.832617 5.843919 4.782036 16 H 5.486270 5.805986 5.751219 6.876978 5.805930 17 H 4.390184 4.811779 5.092452 5.793799 4.811690 18 O 4.938242 4.073925 3.915256 5.094654 4.494265 19 O 3.560092 4.494436 4.544358 5.589406 4.073965 20 C 3.449320 3.559025 3.376197 4.661956 3.254214 21 H 3.128701 3.702589 3.503587 4.735408 3.038369 22 C 4.318407 3.254206 2.886369 4.322849 3.558888 23 H 4.934116 3.038246 2.379183 3.981738 3.702382 11 12 13 14 15 11 H 0.000000 12 H 1.765619 0.000000 13 H 4.780478 4.739452 0.000000 14 H 4.154570 4.111798 2.453348 0.000000 15 C 4.832302 5.843882 3.395412 3.395557 0.000000 16 H 5.750924 6.876949 4.357465 4.357661 1.097396 17 H 5.092127 5.793779 2.687930 2.687955 1.097478 18 O 4.544000 5.589265 3.199299 3.995374 1.457974 19 O 3.915015 5.094691 3.995434 3.199711 1.457974 20 C 2.886110 4.322811 4.131329 3.710578 2.289043 21 H 2.379047 3.981762 4.885288 4.092680 3.259148 22 C 3.375863 4.661806 3.710295 4.131373 2.289043 23 H 3.503254 4.735175 4.092287 4.885226 3.259149 16 17 18 19 20 16 H 0.000000 17 H 1.867477 0.000000 18 O 2.081961 2.083541 0.000000 19 O 2.081961 2.083540 2.334125 0.000000 20 C 2.991311 2.997791 2.260879 1.404014 0.000000 21 H 3.895993 3.899455 3.321529 2.064246 1.067159 22 C 2.991309 2.997792 1.404014 2.260879 1.345395 23 H 3.895992 3.899457 2.064247 3.321529 2.245418 21 22 23 21 H 0.000000 22 C 2.245418 0.000000 23 H 2.901062 1.067159 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941084 0.9069884 0.8626293 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0105428748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.531893492677E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.25D-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 0.001418551 -0.000008475 0.000790394 2 1 0.000153798 0.000002456 0.000091965 3 6 0.001106495 -0.000000438 0.000549300 4 6 0.001106223 0.000000212 0.000549127 5 6 0.001417996 0.000008154 0.000789988 6 1 0.000153719 -0.000002490 0.000091905 7 6 0.001019246 -0.000001149 0.000493133 8 1 0.000037474 0.000005072 0.000059653 9 1 0.000083733 -0.000002049 -0.000006478 10 6 0.001018715 0.000000980 0.000492798 11 1 0.000037381 -0.000005153 0.000059639 12 1 0.000083654 0.000002106 -0.000006554 13 1 0.000095466 0.000000818 0.000048430 14 1 0.000095428 -0.000000840 0.000048404 15 6 -0.000407908 0.000000095 0.000150541 16 1 -0.000026785 0.000000031 0.000143321 17 1 0.000084699 -0.000000021 -0.000052944 18 8 -0.001733738 0.000014039 -0.000892884 19 8 -0.001732700 -0.000013682 -0.000891915 20 6 -0.001824511 -0.000000636 -0.001133617 21 1 -0.000181079 -0.000001447 -0.000120158 22 6 -0.001824756 0.000000942 -0.001133859 23 1 -0.000181105 0.000001474 -0.000120189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824756 RMS 0.000638640 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 = 0.004677618 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 6.96186 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393969 -1.421078 0.545889 2 1 0 1.382180 -2.509333 0.517623 3 6 0 0.717868 -0.731246 1.476807 4 6 0 0.717948 0.730778 1.477068 5 6 0 1.394074 1.420868 0.546360 6 1 0 1.382401 2.509135 0.518482 7 6 0 2.226074 -0.771575 -0.520104 8 1 0 1.892058 -1.139405 -1.511831 9 1 0 3.271515 -1.132319 -0.409439 10 6 0 2.226021 0.771657 -0.519934 11 1 0 1.891772 1.139688 -1.511510 12 1 0 3.271460 1.132445 -0.409410 13 1 0 0.132192 -1.226944 2.247838 14 1 0 0.132376 1.226263 2.248314 15 6 0 -2.421287 0.000023 0.356903 16 1 0 -3.501316 -0.000001 0.162801 17 1 0 -2.110902 -0.000034 1.409665 18 8 0 -1.838983 -1.166969 -0.294910 19 8 0 -1.839060 1.167138 -0.294759 20 6 0 -0.961938 0.672871 -1.273263 21 1 0 -0.468559 1.450688 -1.812148 22 6 0 -0.961895 -0.672518 -1.273352 23 1 0 -0.468461 -1.450232 -1.812335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088686 0.000000 3 C 1.341488 2.126720 0.000000 4 C 2.440202 3.443844 1.462024 0.000000 5 C 2.841946 3.930324 2.440201 1.341488 0.000000 6 H 3.930326 5.018468 3.443844 2.126720 1.088686 7 C 1.500198 2.192907 2.502791 2.918939 2.576116 8 H 2.135800 2.501072 3.236862 3.716133 3.322520 9 H 2.126314 2.514995 3.199984 3.681134 3.310151 10 C 2.576117 3.543090 2.918942 2.502794 1.500198 11 H 3.322382 4.206236 3.715977 3.236769 2.135789 12 H 3.310294 4.206105 3.681303 3.200088 2.126326 13 H 2.127534 2.490108 1.087760 2.184003 3.390912 14 H 3.390913 4.302556 2.184003 1.087760 2.127535 15 C 4.075712 4.559502 3.412219 3.412268 4.075742 16 H 5.111754 5.501925 4.479157 4.479232 5.111832 17 H 3.879380 4.392486 2.922519 2.922502 3.879319 18 O 3.350149 3.583021 3.141071 3.644071 4.225790 19 O 4.225876 4.955077 3.644200 3.141349 3.350376 20 C 3.639263 4.339191 3.515136 3.223305 3.069417 21 H 4.156488 4.953265 4.121368 3.570016 3.005470 22 C 3.069214 3.475078 3.223108 3.515099 3.639258 23 H 3.005115 3.158365 3.569702 4.121231 4.156404 6 7 8 9 10 6 H 0.000000 7 C 3.543092 0.000000 8 H 4.206396 1.109229 0.000000 9 H 4.205945 1.111454 1.765848 0.000000 10 C 2.192905 1.543231 2.178888 2.174946 0.000000 11 H 2.501142 2.178892 2.279093 2.877545 1.109231 12 H 2.514916 2.174943 2.877393 2.264764 1.111452 13 H 4.302555 3.500458 4.152097 4.114052 4.004883 14 H 2.490109 4.004880 4.778239 4.741388 3.500460 15 C 4.559583 4.791917 4.836880 5.854697 4.791841 16 H 5.502087 5.819337 5.761173 6.890634 5.819276 17 H 4.392414 4.809224 5.084977 5.793239 4.809133 18 O 4.955065 4.090445 3.924580 5.111899 4.509232 19 O 3.583313 4.509402 4.552214 5.605233 4.090477 20 C 3.475362 3.580097 3.389181 4.682630 3.277247 21 H 3.158829 3.724094 3.517284 4.756855 3.064583 22 C 4.339274 3.277246 2.901707 4.345057 3.579956 23 H 4.953280 3.064467 2.399784 4.007069 3.723886 11 12 13 14 15 11 H 0.000000 12 H 1.765848 0.000000 13 H 4.778050 4.741591 0.000000 14 H 4.152018 4.114141 2.453207 0.000000 15 C 4.836557 5.854655 3.406074 3.406215 0.000000 16 H 5.760868 6.890599 4.365220 4.365410 1.097332 17 H 5.084646 5.793217 2.690596 2.690619 1.097564 18 O 4.551848 5.605092 3.217871 4.010213 1.458015 19 O 3.924327 5.111924 4.010269 3.218272 1.458015 20 C 2.901437 4.345010 4.147839 3.728978 2.289076 21 H 2.399639 4.007081 4.900419 4.110821 3.259196 22 C 3.388837 4.682476 3.728698 4.147882 2.289076 23 H 3.516941 4.756619 4.110432 4.900358 3.259197 16 17 18 19 20 16 H 0.000000 17 H 1.867597 0.000000 18 O 2.081986 2.083567 0.000000 19 O 2.081986 2.083566 2.334107 0.000000 20 C 2.993907 2.995166 2.260840 1.403964 0.000000 21 H 3.899043 3.896404 3.321476 2.064254 1.067155 22 C 2.993906 2.995167 1.403964 2.260840 1.345388 23 H 3.899044 3.896404 2.064255 3.321476 2.245369 21 22 23 21 H 0.000000 22 C 2.245369 0.000000 23 H 2.900920 1.067155 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903051 0.8989500 0.8562187 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4784962031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.535684322829E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 0.001246180 -0.000005777 0.000681159 2 1 0.000129895 0.000001634 0.000075833 3 6 0.001038925 0.000000372 0.000521740 4 6 0.001038736 -0.000000589 0.000521621 5 6 0.001245743 0.000005503 0.000680843 6 1 0.000129836 -0.000001662 0.000075788 7 6 0.000929397 -0.000000759 0.000446907 8 1 0.000040241 0.000003914 0.000051789 9 1 0.000076538 -0.000001680 0.000000093 10 6 0.000928881 0.000000608 0.000446568 11 1 0.000040142 -0.000003992 0.000051777 12 1 0.000076462 0.000001734 0.000000009 13 1 0.000091032 0.000000759 0.000046934 14 1 0.000091009 -0.000000780 0.000046919 15 6 -0.000393211 0.000000080 0.000107591 16 1 -0.000022370 0.000000025 0.000124320 17 1 0.000070477 -0.000000016 -0.000052719 18 8 -0.001582119 0.000013983 -0.000807175 19 8 -0.001581265 -0.000013658 -0.000806390 20 6 -0.001635030 -0.000000527 -0.001000767 21 1 -0.000162107 -0.000001412 -0.000105913 22 6 -0.001635253 0.000000804 -0.001000985 23 1 -0.000162136 0.000001438 -0.000105944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635253 RMS 0.000575701 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 = 0.004982500 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.21975 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404034 -1.421100 0.551359 2 1 0 1.394471 -2.509429 0.524708 3 6 0 0.726510 -0.731242 1.481152 4 6 0 0.726589 0.730772 1.481412 5 6 0 1.404136 1.420888 0.551827 6 1 0 1.394687 2.509227 0.525563 7 6 0 2.233691 -0.771564 -0.516433 8 1 0 1.896065 -1.139108 -1.507118 9 1 0 3.279337 -1.132556 -0.409157 10 6 0 2.233633 0.771644 -0.516266 11 1 0 1.895768 1.139383 -1.506799 12 1 0 3.279276 1.132687 -0.409137 13 1 0 0.141282 -1.226871 2.252568 14 1 0 0.141464 1.226189 2.253043 15 6 0 -2.424615 0.000024 0.357659 16 1 0 -3.506442 0.000002 0.174236 17 1 0 -2.103637 -0.000036 1.407329 18 8 0 -1.848685 -1.166957 -0.299900 19 8 0 -1.848757 1.167127 -0.299744 20 6 0 -0.975240 0.672870 -1.281408 21 1 0 -0.484059 1.450618 -1.822393 22 6 0 -0.975198 -0.672514 -1.281498 23 1 0 -0.483963 -1.450160 -1.822583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088697 0.000000 3 C 1.341439 2.126712 0.000000 4 C 2.440182 3.443872 1.462015 0.000000 5 C 2.841988 3.930422 2.440182 1.341439 0.000000 6 H 3.930423 5.018656 3.443872 2.126712 1.088697 7 C 1.500136 2.192815 2.502712 2.918862 2.576079 8 H 2.135168 2.501538 3.234806 3.714222 3.321871 9 H 2.126643 2.514081 3.201757 3.682767 3.310581 10 C 2.576080 3.543058 2.918865 2.502714 1.500136 11 H 3.321730 4.206203 3.714062 3.234710 2.135156 12 H 3.310727 4.205896 3.682939 3.201863 2.126655 13 H 2.127529 2.490168 1.087760 2.183949 3.390862 14 H 3.390863 4.302558 2.183948 1.087760 2.127529 15 C 4.088480 4.572819 3.424409 3.424456 4.088507 16 H 5.125869 5.517158 4.490060 4.490132 5.125941 17 H 3.880189 4.394637 2.924012 2.923995 3.880126 18 O 3.371856 3.605590 3.161269 3.661487 4.243021 19 O 4.243106 4.971450 3.661612 3.161539 3.372074 20 C 3.661241 4.359428 3.535424 3.245420 3.095434 21 H 4.176884 4.971894 4.139977 3.591515 3.033659 22 C 3.095237 3.500282 3.245227 3.535388 3.661236 23 H 3.033311 3.187529 3.591205 4.139841 4.176800 6 7 8 9 10 6 H 0.000000 7 C 3.543059 0.000000 8 H 4.206367 1.109296 0.000000 9 H 4.205733 1.111396 1.766070 0.000000 10 C 2.192814 1.543208 2.178695 2.175074 0.000000 11 H 2.501610 2.178700 2.278490 2.877636 1.109297 12 H 2.514001 2.175071 2.877480 2.265243 1.111394 13 H 4.302557 3.500406 4.149964 4.115952 4.004802 14 H 2.490169 4.004800 4.776197 4.743124 3.500408 15 C 4.572894 4.801999 4.841827 5.865647 4.801918 16 H 5.517311 5.832792 5.771621 6.904335 5.832726 17 H 4.394563 4.807132 5.078297 5.792981 4.807039 18 O 4.971437 4.107191 3.934629 5.129302 4.524413 19 O 3.605870 4.524584 4.560720 5.621198 4.107214 20 C 3.500559 3.601223 3.402734 4.703383 3.300313 21 H 3.187984 3.745636 3.531440 4.778407 3.090765 22 C 4.359508 3.300319 2.917665 4.367344 3.601080 23 H 4.971908 3.090657 2.420910 4.032503 3.745425 11 12 13 14 15 11 H 0.000000 12 H 1.766070 0.000000 13 H 4.776004 4.743332 0.000000 14 H 4.149883 4.116042 2.453060 0.000000 15 C 4.841492 5.865601 3.417568 3.417707 0.000000 16 H 5.771303 6.904294 4.373851 4.374036 1.097267 17 H 5.077957 5.792958 2.694293 2.694316 1.097649 18 O 4.560344 5.621057 3.237074 4.025588 1.458054 19 O 3.934364 5.129316 4.025640 3.237467 1.458054 20 C 2.917382 4.367286 4.164687 3.747737 2.289094 21 H 2.420752 4.032501 4.915822 4.129265 3.259235 22 C 3.402378 4.703224 3.747461 4.164732 2.289094 23 H 3.531086 4.778169 4.128879 4.915763 3.259235 16 17 18 19 20 16 H 0.000000 17 H 1.867721 0.000000 18 O 2.082007 2.083586 0.000000 19 O 2.082008 2.083585 2.334084 0.000000 20 C 2.996438 2.992556 2.260802 1.403919 0.000000 21 H 3.902002 3.893396 3.321429 2.064275 1.067153 22 C 2.996437 2.992556 1.403919 2.260802 1.345384 23 H 3.902004 3.893396 2.064276 3.321429 2.245323 21 22 23 21 H 0.000000 22 C 2.245323 0.000000 23 H 2.900778 1.067153 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866035 0.8909432 0.8497875 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9468685543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.539091313781E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001098752 -0.000004037 0.000590529 2 1 0.000110676 0.000001069 0.000063165 3 6 0.000966625 0.000000783 0.000489644 4 6 0.000966510 -0.000000989 0.000489573 5 6 0.001098418 0.000003799 0.000590288 6 1 0.000110633 -0.000001093 0.000063134 7 6 0.000843076 -0.000000532 0.000402422 8 1 0.000040761 0.000003038 0.000045104 9 1 0.000069551 -0.000001365 0.000004105 10 6 0.000842568 0.000000397 0.000402078 11 1 0.000040654 -0.000003113 0.000045096 12 1 0.000069478 0.000001416 0.000004011 13 1 0.000085688 0.000000700 0.000044676 14 1 0.000085678 -0.000000720 0.000044670 15 6 -0.000379486 0.000000069 0.000069231 16 1 -0.000019156 0.000000021 0.000106214 17 1 0.000057004 -0.000000013 -0.000051287 18 8 -0.001434432 0.000013613 -0.000724000 19 8 -0.001433732 -0.000013320 -0.000723366 20 6 -0.001464443 -0.000000424 -0.000884164 21 1 -0.000145079 -0.000001365 -0.000093369 22 6 -0.001464639 0.000000676 -0.000884356 23 1 -0.000145107 0.000001389 -0.000093398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464639 RMS 0.000517966 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 = 0.005236017 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.47763 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413937 -1.421113 0.556660 2 1 0 1.406195 -2.509499 0.531326 3 6 0 0.735435 -0.731238 1.485666 4 6 0 0.735513 0.730766 1.485926 5 6 0 1.414036 1.420899 0.557127 6 1 0 1.406407 2.509294 0.532179 7 6 0 2.241373 -0.771554 -0.512761 8 1 0 1.900509 -1.138844 -1.502499 9 1 0 3.287196 -1.132766 -0.408506 10 6 0 2.241311 0.771633 -0.512598 11 1 0 1.900199 1.139111 -1.502183 12 1 0 3.287127 1.132904 -0.408497 13 1 0 0.150763 -1.226796 2.257548 14 1 0 0.150945 1.226111 2.258023 15 6 0 -2.428195 0.000024 0.358161 16 1 0 -3.511655 0.000004 0.185038 17 1 0 -2.097033 -0.000037 1.404748 18 8 0 -1.858457 -1.166941 -0.304873 19 8 0 -1.858524 1.167114 -0.304713 20 6 0 -0.988508 0.672870 -1.289430 21 1 0 -0.499505 1.450549 -1.832486 22 6 0 -0.988468 -0.672512 -1.289522 23 1 0 -0.499412 -1.450088 -1.832678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088708 0.000000 3 C 1.341397 2.126710 0.000000 4 C 2.440160 3.443892 1.462004 0.000000 5 C 2.842012 3.930490 2.440160 1.341397 0.000000 6 H 3.930491 5.018793 3.443892 2.126710 1.088708 7 C 1.500080 2.192736 2.502636 2.918789 2.576043 8 H 2.134611 2.501897 3.233059 3.712593 3.321295 9 H 2.126919 2.513332 3.203216 3.684116 3.310948 10 C 2.576043 3.543025 2.918791 2.502638 1.500080 11 H 3.321149 4.206132 3.712428 3.232960 2.134599 12 H 3.311099 4.205743 3.684293 3.203324 2.126932 13 H 2.127531 2.490236 1.087760 2.183892 3.390808 14 H 3.390809 4.302548 2.183891 1.087759 2.127531 15 C 4.101343 4.585874 3.437233 3.437279 4.101367 16 H 5.139955 5.531977 4.501569 4.501639 5.140022 17 H 3.881446 4.396915 2.926444 2.926427 3.881382 18 O 3.393436 3.627622 3.181846 3.679257 4.260184 19 O 4.260269 4.987467 3.679378 3.182109 3.393645 20 C 3.683010 4.379181 3.555933 3.267752 3.121144 21 H 4.197109 4.990118 4.158774 3.613200 3.061498 22 C 3.120953 3.524829 3.267562 3.555899 3.683003 23 H 3.061157 3.215930 3.612894 4.158641 4.197025 6 7 8 9 10 6 H 0.000000 7 C 3.543026 0.000000 8 H 4.206300 1.109356 0.000000 9 H 4.205574 1.111346 1.766284 0.000000 10 C 2.192735 1.543187 2.178526 2.175189 0.000000 11 H 2.501971 2.178530 2.277954 2.877727 1.109358 12 H 2.513250 2.175186 2.877567 2.265671 1.111344 13 H 4.302547 3.500358 4.148169 4.117511 4.004725 14 H 2.490237 4.004722 4.774465 4.744549 3.500360 15 C 4.585945 4.812349 4.847345 5.876792 4.812264 16 H 5.532122 5.846328 5.782411 6.918080 5.846257 17 H 4.396841 4.805605 5.072406 5.793175 4.805508 18 O 4.987454 4.124094 3.945240 5.146809 4.539748 19 O 3.627894 4.539920 4.569733 5.637256 4.124108 20 C 3.525100 3.622389 3.416741 4.724192 3.323394 21 H 3.216377 3.767204 3.545971 4.800035 3.116906 22 C 4.379260 3.323408 2.934112 4.389684 3.622242 23 H 4.990131 3.116808 2.442440 4.057999 3.766991 11 12 13 14 15 11 H 0.000000 12 H 1.766283 0.000000 13 H 4.774266 4.744762 0.000000 14 H 4.148084 4.117603 2.452908 0.000000 15 C 4.846998 5.876741 3.429837 3.429975 0.000000 16 H 5.782079 6.918033 4.383337 4.383519 1.097204 17 H 5.072056 5.793150 2.699035 2.699059 1.097730 18 O 4.569345 5.637114 3.256769 4.041390 1.458090 19 O 3.944961 5.146811 4.041438 3.257155 1.458089 20 C 2.933814 4.389616 4.181833 3.766809 2.289100 21 H 2.442268 4.057983 4.931471 4.147978 3.259264 22 C 3.416372 4.724029 3.766535 4.181879 2.289100 23 H 3.545604 4.799794 4.147594 4.931414 3.259265 16 17 18 19 20 16 H 0.000000 17 H 1.867846 0.000000 18 O 2.082028 2.083599 0.000000 19 O 2.082028 2.083598 2.334055 0.000000 20 C 2.998846 2.990021 2.260768 1.403878 0.000000 21 H 3.904808 3.890498 3.321386 2.064306 1.067154 22 C 2.998846 2.990021 1.403878 2.260768 1.345382 23 H 3.904811 3.890497 2.064307 3.321387 2.245280 21 22 23 21 H 0.000000 22 C 2.245280 0.000000 23 H 2.900637 1.067154 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7829993 0.8829767 0.8433443 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4160636204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.542148711662E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 0.000971779 -0.000002906 0.000514815 2 1 0.000095154 0.000000708 0.000053211 3 6 0.000891909 0.000000939 0.000454588 4 6 0.000891859 -0.000001131 0.000454561 5 6 0.000971535 0.000002698 0.000514639 6 1 0.000095126 -0.000000729 0.000053190 7 6 0.000760992 -0.000000423 0.000360241 8 1 0.000039689 0.000002383 0.000039421 9 1 0.000062840 -0.000001098 0.000006252 10 6 0.000760484 0.000000302 0.000359891 11 1 0.000039574 -0.000002458 0.000039415 12 1 0.000062766 0.000001149 0.000006149 13 1 0.000079752 0.000000640 0.000041884 14 1 0.000079753 -0.000000659 0.000041886 15 6 -0.000365644 0.000000062 0.000036110 16 1 -0.000016907 0.000000016 0.000089424 17 1 0.000044670 -0.000000010 -0.000048881 18 8 -0.001292669 0.000012944 -0.000644943 19 8 -0.001292103 -0.000012682 -0.000644430 20 6 -0.001310401 -0.000000320 -0.000781321 21 1 -0.000129780 -0.000001314 -0.000082296 22 6 -0.001310572 0.000000551 -0.000781485 23 1 -0.000129805 0.000001336 -0.000082322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310572 RMS 0.000464949 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 = 0.005421798 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.73553 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423727 -1.421121 0.561834 2 1 0 1.417496 -2.509551 0.537589 3 6 0 0.744597 -0.731233 1.490320 4 6 0 0.744674 0.730759 1.490580 5 6 0 1.423824 1.420904 0.562299 6 1 0 1.417705 2.509343 0.538440 7 6 0 2.249099 -0.771545 -0.509101 8 1 0 1.905274 -1.138608 -1.497961 9 1 0 3.295077 -1.132955 -0.407598 10 6 0 2.249031 0.771624 -0.508942 11 1 0 1.904948 1.138866 -1.497647 12 1 0 3.295001 1.133100 -0.407603 13 1 0 0.160566 -1.226719 2.262732 14 1 0 0.160748 1.226032 2.263207 15 6 0 -2.432045 0.000025 0.358400 16 1 0 -3.516971 0.000006 0.195121 17 1 0 -2.091177 -0.000038 1.401947 18 8 0 -1.868261 -1.166925 -0.309806 19 8 0 -1.868325 1.167099 -0.309642 20 6 0 -1.001752 0.672871 -1.297347 21 1 0 -0.514913 1.450481 -1.842447 22 6 0 -1.001714 -0.672511 -1.297441 23 1 0 -0.514823 -1.450018 -1.842643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088718 0.000000 3 C 1.341361 2.126711 0.000000 4 C 2.440137 3.443906 1.461992 0.000000 5 C 2.842025 3.930537 2.440136 1.341361 0.000000 6 H 3.930538 5.018894 3.443906 2.126712 1.088718 7 C 1.500030 2.192667 2.502566 2.918722 2.576007 8 H 2.134118 2.502174 3.231555 3.711186 3.320779 9 H 2.127156 2.512709 3.204439 3.685250 3.311267 10 C 2.576007 3.542990 2.918724 2.502568 1.500030 11 H 3.320628 4.206036 3.711015 3.231452 2.134105 12 H 3.311423 4.205630 3.685433 3.204550 2.127168 13 H 2.127539 2.490310 1.087759 2.183832 3.390752 14 H 3.390753 4.302528 2.183832 1.087758 2.127539 15 C 4.114367 4.598808 3.450657 3.450702 4.114389 16 H 5.154083 5.546541 4.513669 4.513738 5.154146 17 H 3.883274 4.399494 2.929858 2.929842 3.883209 18 O 3.414903 3.649236 3.202703 3.697300 4.277294 19 O 4.277377 5.003216 3.697416 3.202960 3.415105 20 C 3.704633 4.398586 3.576637 3.290272 3.146626 21 H 4.217226 5.008057 4.177748 3.635056 3.089075 22 C 3.146440 3.548891 3.290085 3.576604 3.704626 23 H 3.088741 3.243758 3.634753 4.177618 4.217142 6 7 8 9 10 6 H 0.000000 7 C 3.542991 0.000000 8 H 4.206210 1.109412 0.000000 9 H 4.205455 1.111302 1.766487 0.000000 10 C 2.192666 1.543169 2.178374 2.175294 0.000000 11 H 2.502252 2.178379 2.277475 2.877818 1.109414 12 H 2.512625 2.175290 2.877652 2.266056 1.111300 13 H 4.302528 3.500316 4.146635 4.118813 4.004652 14 H 2.490311 4.004650 4.772974 4.745740 3.500318 15 C 4.598876 4.822964 4.853338 5.888151 4.822874 16 H 5.546680 5.859930 5.793419 6.931873 5.859853 17 H 4.399420 4.804719 5.067290 5.793936 4.804619 18 O 5.003203 4.141098 3.956271 5.164376 4.555186 19 O 3.649501 4.555359 4.579130 5.653368 4.141104 20 C 3.549157 3.643584 3.431108 4.745040 3.346480 21 H 3.244199 3.788796 3.560809 4.821718 3.143004 22 C 4.398664 3.346501 2.950938 4.412057 3.643433 23 H 5.008069 3.142916 2.464274 4.083530 3.788580 11 12 13 14 15 11 H 0.000000 12 H 1.766487 0.000000 13 H 4.772768 4.745959 0.000000 14 H 4.146547 4.118908 2.452752 0.000000 15 C 4.852975 5.888096 3.442820 3.442958 0.000000 16 H 5.793070 6.931820 4.393648 4.393830 1.097144 17 H 5.066928 5.793909 2.704818 2.704845 1.097808 18 O 4.578727 5.653225 3.276838 4.057526 1.458123 19 O 3.955974 5.164366 4.057569 3.277219 1.458123 20 C 2.950623 4.411977 4.199237 3.786152 2.289095 21 H 2.464085 4.083497 4.947340 4.166929 3.259286 22 C 3.430722 4.744871 3.785877 4.199286 2.289095 23 H 3.560426 4.821472 4.166546 4.947287 3.259287 16 17 18 19 20 16 H 0.000000 17 H 1.867972 0.000000 18 O 2.082048 2.083606 0.000000 19 O 2.082048 2.083605 2.334023 0.000000 20 C 3.001089 2.987615 2.260735 1.403841 0.000000 21 H 3.907418 3.887764 3.321348 2.064345 1.067157 22 C 3.001089 2.987615 1.403841 2.260735 1.345383 23 H 3.907421 3.887762 2.064346 3.321349 2.245241 21 22 23 21 H 0.000000 22 C 2.245241 0.000000 23 H 2.900499 1.067157 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7794888 0.8750573 0.8368962 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8864058332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.544887013943E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-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 0.000861331 -0.000002156 0.000450825 2 1 0.000082471 0.000000490 0.000045317 3 6 0.000816771 0.000000938 0.000418015 4 6 0.000816773 -0.000001116 0.000418024 5 6 0.000861171 0.000001974 0.000450710 6 1 0.000082456 -0.000000509 0.000045306 7 6 0.000683717 -0.000000390 0.000320802 8 1 0.000037583 0.000001896 0.000034564 9 1 0.000056463 -0.000000875 0.000007133 10 6 0.000683202 0.000000283 0.000320440 11 1 0.000037459 -0.000001970 0.000034561 12 1 0.000056389 0.000000925 0.000007019 13 1 0.000073501 0.000000579 0.000038767 14 1 0.000073513 -0.000000596 0.000038776 15 6 -0.000350839 0.000000053 0.000008558 16 1 -0.000015366 0.000000014 0.000074255 17 1 0.000033742 -0.000000008 -0.000045764 18 8 -0.001158397 0.000012041 -0.000571117 19 8 -0.001157943 -0.000011804 -0.000570708 20 6 -0.001170914 -0.000000221 -0.000690176 21 1 -0.000116002 -0.000001265 -0.000072485 22 6 -0.001171057 0.000000433 -0.000690315 23 1 -0.000116025 0.000001286 -0.000072507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171057 RMS 0.000416271 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 = 0.005537570 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.99342 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433443 -1.421124 0.566914 2 1 0 1.428493 -2.509590 0.543589 3 6 0 0.753954 -0.731228 1.495086 4 6 0 0.754032 0.730752 1.495346 5 6 0 1.433538 1.420905 0.567378 6 1 0 1.428701 2.509380 0.544439 7 6 0 2.256852 -0.771538 -0.505462 8 1 0 1.910266 -1.138397 -1.493492 9 1 0 3.302973 -1.133126 -0.406525 10 6 0 2.256779 0.771615 -0.505307 11 1 0 1.909921 1.138644 -1.493180 12 1 0 3.302888 1.133280 -0.406547 13 1 0 0.170631 -1.226641 2.268077 14 1 0 0.170816 1.225952 2.268555 15 6 0 -2.436171 0.000026 0.358374 16 1 0 -3.522404 0.000008 0.204433 17 1 0 -2.086124 -0.000039 1.398955 18 8 0 -1.878070 -1.166907 -0.314683 19 8 0 -1.878130 1.167083 -0.314516 20 6 0 -1.014981 0.672873 -1.305174 21 1 0 -0.530298 1.450416 -1.852298 22 6 0 -1.014945 -0.672511 -1.305269 23 1 0 -0.530211 -1.449950 -1.852496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088728 0.000000 3 C 1.341329 2.126716 0.000000 4 C 2.440114 3.443916 1.461980 0.000000 5 C 2.842029 3.930570 2.440113 1.341329 0.000000 6 H 3.930571 5.018970 3.443916 2.126716 1.088728 7 C 1.499985 2.192604 2.502503 2.918660 2.575973 8 H 2.133675 2.502394 3.230239 3.709952 3.320313 9 H 2.127362 2.512180 3.205487 3.686225 3.311548 10 C 2.575974 3.542957 2.918662 2.502504 1.499985 11 H 3.320155 4.205926 3.709773 3.230131 2.133662 12 H 3.311710 4.205546 3.686415 3.205603 2.127375 13 H 2.127551 2.490388 1.087757 2.183771 3.390695 14 H 3.390695 4.302503 2.183771 1.087757 2.127552 15 C 4.127598 4.611735 3.464642 3.464688 4.127618 16 H 5.168310 5.560980 4.526338 4.526406 5.168370 17 H 3.885759 4.402502 2.934267 2.934252 3.885695 18 O 3.436271 3.670530 3.223761 3.715546 4.294363 19 O 4.294444 5.018767 3.715658 3.224014 3.436468 20 C 3.726167 4.417756 3.597512 3.312955 3.171948 21 H 4.237288 5.025812 4.196887 3.657068 3.116466 22 C 3.171765 3.572608 3.312770 3.597482 3.726160 23 H 3.116138 3.271175 3.656767 4.196759 4.237205 6 7 8 9 10 6 H 0.000000 7 C 3.542958 0.000000 8 H 4.206108 1.109464 0.000000 9 H 4.205364 1.111262 1.766681 0.000000 10 C 2.192603 1.543152 2.178239 2.175390 0.000000 11 H 2.502475 2.178243 2.277041 2.877909 1.109466 12 H 2.512092 2.175386 2.877735 2.266406 1.111260 13 H 4.302502 3.500280 4.145301 4.119928 4.004584 14 H 2.490389 4.004582 4.771669 4.746758 3.500281 15 C 4.611802 4.833838 4.859725 5.899736 4.833743 16 H 5.561115 5.873589 5.804552 6.945721 5.873505 17 H 4.402428 4.804524 5.062928 5.795344 4.804421 18 O 5.018756 4.158160 3.967605 5.181968 4.570687 19 O 3.670790 4.570863 4.588809 5.669503 4.158157 20 C 3.572872 3.664800 3.445756 4.765914 3.369562 21 H 3.271611 3.810414 3.575898 4.843441 3.169062 22 C 4.417834 3.369593 2.968053 4.434448 3.664644 23 H 5.025826 3.168985 2.486338 4.109077 3.810194 11 12 13 14 15 11 H 0.000000 12 H 1.766680 0.000000 13 H 4.771453 4.746986 0.000000 14 H 4.145209 4.120028 2.452593 0.000000 15 C 4.859343 5.899675 3.456457 3.456598 0.000000 16 H 5.804183 6.945662 4.404748 4.404931 1.097088 17 H 5.062550 5.795316 2.711617 2.711648 1.097880 18 O 4.588387 5.669358 3.297180 4.073920 1.458154 19 O 3.967290 5.181946 4.073957 3.297560 1.458154 20 C 2.967716 4.434355 4.216866 3.805726 2.289082 21 H 2.486129 4.109026 4.963409 4.186093 3.259303 22 C 3.445350 4.765739 3.805451 4.216919 2.289082 23 H 3.575496 4.843190 4.185711 4.963361 3.259304 16 17 18 19 20 16 H 0.000000 17 H 1.868097 0.000000 18 O 2.082068 2.083608 0.000000 19 O 2.082069 2.083607 2.333990 0.000000 20 C 3.003137 2.985376 2.260705 1.403807 0.000000 21 H 3.909799 3.885236 3.321314 2.064389 1.067162 22 C 3.003137 2.985376 1.403806 2.260705 1.345384 23 H 3.909803 3.885233 2.064390 3.321314 2.245204 21 22 23 21 H 0.000000 22 C 2.245204 0.000000 23 H 2.900366 1.067163 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760684 0.8671906 0.8304495 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3581763937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= 0.000419 0.000000 0.000241 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) = -0.547333783202E-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=1.04D-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 0.000764151 -0.000001650 0.000395949 2 1 0.000071923 0.000000364 0.000038945 3 6 0.000742825 0.000000857 0.000381138 4 6 0.000742885 -0.000001021 0.000381187 5 6 0.000764061 0.000001487 0.000395883 6 1 0.000071922 -0.000000382 0.000038945 7 6 0.000611645 -0.000000405 0.000284385 8 1 0.000034894 0.000001531 0.000030380 9 1 0.000050472 -0.000000686 0.000007222 10 6 0.000611113 0.000000311 0.000284006 11 1 0.000034760 -0.000001608 0.000030379 12 1 0.000050394 0.000000738 0.000007098 13 1 0.000067159 0.000000517 0.000035493 14 1 0.000067182 -0.000000534 0.000035510 15 6 -0.000334497 0.000000050 -0.000013387 16 1 -0.000014278 0.000000010 0.000060887 17 1 0.000024367 -0.000000005 -0.000042203 18 8 -0.001032736 0.000010988 -0.000503203 19 8 -0.001032376 -0.000010776 -0.000502875 20 6 -0.001044308 -0.000000128 -0.000609048 21 1 -0.000103560 -0.000001221 -0.000063755 22 6 -0.001044423 0.000000322 -0.000609162 23 1 -0.000103578 0.000001240 -0.000063774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044423 RMS 0.000371620 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 = 0.005593614 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.25132 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443114 -1.421124 0.571925 2 1 0 1.439278 -2.509621 0.549397 3 6 0 0.763474 -0.731223 1.499943 4 6 0 0.763553 0.730745 1.500204 5 6 0 1.443209 1.420903 0.572389 6 1 0 1.439487 2.509409 0.550248 7 6 0 2.264623 -0.771531 -0.501848 8 1 0 1.915418 -1.138205 -1.489080 9 1 0 3.310877 -1.133282 -0.405349 10 6 0 2.264541 0.771607 -0.501698 11 1 0 1.915049 1.138442 -1.488771 12 1 0 3.310781 1.133445 -0.405392 13 1 0 0.180910 -1.226562 2.273551 14 1 0 0.181100 1.225870 2.274032 15 6 0 -2.440574 0.000026 0.358090 16 1 0 -3.527968 0.000010 0.212957 17 1 0 -2.081893 -0.000040 1.395798 18 8 0 -1.887864 -1.166889 -0.319493 19 8 0 -1.887920 1.167067 -0.319323 20 6 0 -1.028202 0.672876 -1.312923 21 1 0 -0.545674 1.450353 -1.862055 22 6 0 -1.028168 -0.672511 -1.313020 23 1 0 -0.545588 -1.449884 -1.862255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088737 0.000000 3 C 1.341302 2.126722 0.000000 4 C 2.440091 3.443923 1.461968 0.000000 5 C 2.842027 3.930593 2.440091 1.341302 0.000000 6 H 3.930594 5.019030 3.443923 2.126722 1.088737 7 C 1.499945 2.192548 2.502446 2.918605 2.575941 8 H 2.133273 2.502574 3.229066 3.708852 3.319891 9 H 2.127546 2.511719 3.206407 3.687083 3.311800 10 C 2.575942 3.542925 2.918607 2.502448 1.499945 11 H 3.319724 4.205811 3.708663 3.228952 2.133260 12 H 3.311971 4.205482 3.687283 3.206529 2.127560 13 H 2.127568 2.490469 1.087755 2.183710 3.390638 14 H 3.390638 4.302472 2.183709 1.087755 2.127568 15 C 4.141066 4.624735 3.479149 3.479196 4.141085 16 H 5.182677 5.575389 4.539549 4.539618 5.182733 17 H 3.888949 4.406023 2.939659 2.939645 3.888885 18 O 3.457553 3.691581 3.244957 3.733942 4.311399 19 O 4.311479 5.034179 3.734049 3.245207 3.457746 20 C 3.747652 4.436776 3.618538 3.335779 3.197158 21 H 4.257337 5.043464 4.216179 3.679225 3.143730 22 C 3.196979 3.596089 3.335594 3.618510 3.747646 23 H 3.143406 3.298303 3.678926 4.216056 4.257256 6 7 8 9 10 6 H 0.000000 7 C 3.542926 0.000000 8 H 4.206003 1.109514 0.000000 9 H 4.205290 1.111226 1.766863 0.000000 10 C 2.192547 1.543138 2.178117 2.175478 0.000000 11 H 2.502660 2.178122 2.276647 2.877997 1.109516 12 H 2.511626 2.175474 2.877814 2.266727 1.111224 13 H 4.302472 3.500250 4.144118 4.120910 4.004523 14 H 2.490470 4.004521 4.770505 4.747650 3.500251 15 C 4.624802 4.844963 4.866444 5.911549 4.844862 16 H 5.575523 5.887302 5.815747 6.959630 5.887211 17 H 4.405951 4.805045 5.059293 5.797443 4.804938 18 O 5.034170 4.175249 3.979159 5.199558 4.586222 19 O 3.691839 4.586403 4.598695 5.685640 4.175235 20 C 3.596352 3.686035 3.460628 4.786806 3.392638 21 H 3.298737 3.832062 3.591200 4.865197 3.195086 22 C 4.436857 3.392679 2.985392 4.456847 3.685872 23 H 5.043480 3.195021 2.508576 4.134627 3.831836 11 12 13 14 15 11 H 0.000000 12 H 1.766863 0.000000 13 H 4.770277 4.747890 0.000000 14 H 4.144021 4.121014 2.452432 0.000000 15 C 4.866039 5.911483 3.470690 3.470835 0.000000 16 H 5.815354 6.959563 4.416594 4.416780 1.097036 17 H 5.058896 5.797414 2.719391 2.719428 1.097948 18 O 4.598250 5.685492 3.317719 4.090510 1.458183 19 O 3.978820 5.199523 4.090539 3.318100 1.458183 20 C 2.985030 4.456738 4.234692 3.825501 2.289062 21 H 2.508343 4.134555 4.979662 4.205449 3.259316 22 C 3.460197 4.786621 3.825223 4.234751 2.289062 23 H 3.590774 4.864939 4.205064 4.979619 3.259317 16 17 18 19 20 16 H 0.000000 17 H 1.868220 0.000000 18 O 2.082089 2.083605 0.000000 19 O 2.082090 2.083604 2.333956 0.000000 20 C 3.004977 2.983329 2.260676 1.403774 0.000000 21 H 3.911936 3.882939 3.321284 2.064437 1.067169 22 C 3.004977 2.983329 1.403774 2.260676 1.345388 23 H 3.911941 3.882936 2.064438 3.321284 2.245171 21 22 23 21 H 0.000000 22 C 2.245171 0.000000 23 H 2.900237 1.067169 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727353 0.8593814 0.8240099 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8316374273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.549514187143E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-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 0.000677662 -0.000001296 0.000348151 2 1 0.000062964 0.000000293 0.000033681 3 6 0.000671308 0.000000742 0.000344905 4 6 0.000671416 -0.000000892 0.000344988 5 6 0.000677642 0.000001150 0.000348134 6 1 0.000062975 -0.000000309 0.000033689 7 6 0.000544976 -0.000000445 0.000251119 8 1 0.000031958 0.000001255 0.000026740 9 1 0.000044897 -0.000000527 0.000006877 10 6 0.000544417 0.000000362 0.000250716 11 1 0.000031811 -0.000001334 0.000026744 12 1 0.000044815 0.000000582 0.000006738 13 1 0.000060902 0.000000457 0.000032196 14 1 0.000060935 -0.000000473 0.000032219 15 6 -0.000316347 0.000000043 -0.000029959 16 1 -0.000013420 0.000000008 0.000049377 17 1 0.000016581 -0.000000004 -0.000038438 18 8 -0.000916342 0.000009884 -0.000441491 19 8 -0.000916066 -0.000009692 -0.000441234 20 6 -0.000929201 -0.000000040 -0.000536567 21 1 -0.000092290 -0.000001183 -0.000055956 22 6 -0.000929290 0.000000219 -0.000536657 23 1 -0.000092305 0.000001201 -0.000055972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929290 RMS 0.000330723 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 = 0.005608010 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.50921 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452761 -1.421123 0.576884 2 1 0 1.449914 -2.509645 0.555063 3 6 0 0.773129 -0.731218 1.504871 4 6 0 0.773210 0.730737 1.505134 5 6 0 1.452855 1.420900 0.577348 6 1 0 1.450126 2.509431 0.555916 7 6 0 2.272402 -0.771525 -0.498262 8 1 0 1.920684 -1.138032 -1.484717 9 1 0 3.318784 -1.133425 -0.404112 10 6 0 2.272312 0.771600 -0.498118 11 1 0 1.920287 1.138254 -1.484410 12 1 0 3.318676 1.133599 -0.404181 13 1 0 0.191363 -1.226483 2.279124 14 1 0 0.191559 1.225788 2.279610 15 6 0 -2.445246 0.000027 0.357562 16 1 0 -3.533666 0.000011 0.220705 17 1 0 -2.078475 -0.000040 1.392505 18 8 0 -1.897627 -1.166871 -0.324231 19 8 0 -1.897681 1.167051 -0.324058 20 6 0 -1.041420 0.672880 -1.320605 21 1 0 -0.561048 1.450293 -1.871730 22 6 0 -1.041387 -0.672512 -1.320703 23 1 0 -0.560965 -1.449821 -1.871933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088745 0.000000 3 C 1.341278 2.126730 0.000000 4 C 2.440069 3.443929 1.461955 0.000000 5 C 2.842023 3.930609 2.440069 1.341278 0.000000 6 H 3.930610 5.019076 3.443929 2.126730 1.088745 7 C 1.499909 2.192496 2.502396 2.918555 2.575912 8 H 2.132907 2.502728 3.228005 3.707857 3.319504 9 H 2.127714 2.511309 3.207234 3.687854 3.312028 10 C 2.575913 3.542894 2.918557 2.502398 1.499910 11 H 3.319326 4.205695 3.707655 3.227883 2.132893 12 H 3.312210 4.205431 3.688067 3.207363 2.127729 13 H 2.127588 2.490551 1.087753 2.183648 3.390581 14 H 3.390581 4.302439 2.183647 1.087753 2.127588 15 C 4.154783 4.637858 3.494134 3.494183 4.154801 16 H 5.197204 5.589833 4.553269 4.553339 5.197260 17 H 3.892857 4.410097 2.945996 2.945986 3.892794 18 O 3.478757 3.712443 3.266244 3.752448 4.328410 19 O 4.328488 5.049490 3.752551 3.266493 3.478946 20 C 3.769118 4.455709 3.639697 3.358725 3.222293 21 H 4.277402 5.061068 4.235618 3.701515 3.170908 22 C 3.222115 3.619410 3.358539 3.639674 3.769113 23 H 3.170587 3.325232 3.701217 4.235497 4.277323 6 7 8 9 10 6 H 0.000000 7 C 3.542895 0.000000 8 H 4.205900 1.109561 0.000000 9 H 4.205227 1.111193 1.767034 0.000000 10 C 2.192495 1.543125 2.178006 2.175559 0.000000 11 H 2.502820 2.178011 2.276286 2.878084 1.109563 12 H 2.511211 2.175555 2.877889 2.267024 1.111191 13 H 4.302439 3.500226 4.143051 4.121793 4.004467 14 H 2.490552 4.004465 4.769452 4.748451 3.500227 15 C 4.637927 4.856329 4.873450 5.923588 4.856219 16 H 5.589967 5.901068 5.826966 6.973603 5.900969 17 H 4.410028 4.806279 5.056353 5.800241 4.806166 18 O 5.049486 4.192342 3.990872 5.217130 4.601772 19 O 3.712701 4.601959 4.608737 5.701764 4.192318 20 C 3.619676 3.707287 3.475687 4.807710 3.415707 21 H 3.325667 3.853743 3.606689 4.886983 3.221082 22 C 4.455793 3.415759 3.002911 4.479249 3.707116 23 H 5.061088 3.221029 2.530955 4.160175 3.853510 11 12 13 14 15 11 H 0.000000 12 H 1.767034 0.000000 13 H 4.769209 4.748705 0.000000 14 H 4.142947 4.121904 2.452271 0.000000 15 C 4.873017 5.923515 3.485460 3.485613 0.000000 16 H 5.826544 6.973528 4.429132 4.429325 1.096990 17 H 5.055933 5.800212 2.728080 2.728125 1.098011 18 O 4.608263 5.701612 3.338396 4.107250 1.458211 19 O 3.990505 5.217080 4.107270 3.338781 1.458211 20 C 3.002518 4.479123 4.252691 3.845451 2.289039 21 H 2.530694 4.160079 4.996083 4.224978 3.259327 22 C 3.475225 4.807515 3.845167 4.252758 2.289039 23 H 3.606234 4.886714 4.224589 4.996047 3.259328 16 17 18 19 20 16 H 0.000000 17 H 1.868340 0.000000 18 O 2.082112 2.083598 0.000000 19 O 2.082113 2.083597 2.333923 0.000000 20 C 3.006605 2.981488 2.260649 1.403743 0.000000 21 H 3.913829 3.880886 3.321257 2.064486 1.067178 22 C 3.006606 2.981487 1.403743 2.260649 1.345392 23 H 3.913834 3.880883 2.064487 3.321257 2.245141 21 22 23 21 H 0.000000 22 C 2.245141 0.000000 23 H 2.900115 1.067178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694866 0.8516339 0.8175825 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3070423548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.551451347854E-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=1.04D-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 0.000599957 -0.000001039 0.000305942 2 1 0.000055196 0.000000253 0.000029220 3 6 0.000603054 0.000000611 0.000309975 4 6 0.000603216 -0.000000750 0.000310096 5 6 0.000600001 0.000000908 0.000305967 6 1 0.000055218 -0.000000269 0.000029236 7 6 0.000483731 -0.000000490 0.000221002 8 1 0.000029001 0.000001042 0.000023543 9 1 0.000039756 -0.000000391 0.000006340 10 6 0.000483138 0.000000418 0.000220570 11 1 0.000028839 -0.000001126 0.000023551 12 1 0.000039666 0.000000449 0.000006184 13 1 0.000054850 0.000000395 0.000028968 14 1 0.000054892 -0.000000409 0.000028996 15 6 -0.000296383 0.000000039 -0.000041618 16 1 -0.000012621 0.000000006 0.000039681 17 1 0.000010324 -0.000000002 -0.000034672 18 8 -0.000809470 0.000008807 -0.000385943 19 8 -0.000809267 -0.000008635 -0.000385747 20 6 -0.000824448 0.000000032 -0.000471634 21 1 -0.000082063 -0.000001152 -0.000048970 22 6 -0.000824514 0.000000135 -0.000471706 23 1 -0.000082073 0.000001168 -0.000048981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824514 RMS 0.000293327 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 = 0.005604862 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.76711 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462393 -1.421120 0.581803 2 1 0 1.460441 -2.509665 0.560618 3 6 0 0.782896 -0.731213 1.509857 4 6 0 0.782980 0.730730 1.510122 5 6 0 1.462488 1.420895 0.582268 6 1 0 1.460658 2.509448 0.561475 7 6 0 2.280189 -0.771521 -0.494701 8 1 0 1.926043 -1.137874 -1.480395 9 1 0 3.326694 -1.133556 -0.402835 10 6 0 2.280089 0.771593 -0.494565 11 1 0 1.925609 1.138080 -1.480092 12 1 0 3.326572 1.133744 -0.402938 13 1 0 0.201957 -1.226403 2.284774 14 1 0 0.202163 1.225706 2.285267 15 6 0 -2.450170 0.000028 0.356807 16 1 0 -3.539497 0.000012 0.227715 17 1 0 -2.075832 -0.000041 1.389098 18 8 0 -1.907353 -1.166855 -0.328896 19 8 0 -1.907405 1.167037 -0.328721 20 6 0 -1.054639 0.672883 -1.328227 21 1 0 -0.576430 1.450237 -1.881334 22 6 0 -1.054606 -0.672513 -1.328326 23 1 0 -0.576348 -1.449761 -1.881539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088753 0.000000 3 C 1.341258 2.126738 0.000000 4 C 2.440049 3.443933 1.461943 0.000000 5 C 2.842015 3.930620 2.440048 1.341257 0.000000 6 H 3.930621 5.019113 3.443933 2.126738 1.088753 7 C 1.499877 2.192449 2.502352 2.918511 2.575885 8 H 2.132571 2.502864 3.227036 3.706948 3.319151 9 H 2.127869 2.510940 3.207987 3.688556 3.312237 10 C 2.575886 3.542864 2.918513 2.502354 1.499878 11 H 3.318958 4.205582 3.706729 3.226904 2.132555 12 H 3.312432 4.205391 3.688785 3.208127 2.127885 13 H 2.127610 2.490634 1.087750 2.183586 3.390524 14 H 3.390525 4.302404 2.183585 1.087750 2.127610 15 C 4.168745 4.651126 3.509551 3.509604 4.168764 16 H 5.211900 5.604346 4.567457 4.567530 5.211955 17 H 3.897464 4.414727 2.953222 2.953215 3.897402 18 O 3.499887 3.733150 3.287588 3.771036 4.345400 19 O 4.345475 5.064726 3.771133 3.287838 3.500075 20 C 3.790582 4.474592 3.660976 3.381777 3.247375 21 H 4.297503 5.078660 4.255192 3.723930 3.198028 22 C 3.247197 3.642622 3.381588 3.660956 3.790580 23 H 3.197708 3.352019 3.723630 4.255076 4.297425 6 7 8 9 10 6 H 0.000000 7 C 3.542865 0.000000 8 H 4.205803 1.109606 0.000000 9 H 4.205171 1.111162 1.767195 0.000000 10 C 2.192448 1.543114 2.177906 2.175636 0.000000 11 H 2.502963 2.177911 2.275954 2.878168 1.109609 12 H 2.510834 2.175631 2.877958 2.267300 1.111160 13 H 4.302404 3.500207 4.142077 4.122602 4.004416 14 H 2.490635 4.004414 4.768488 4.749180 3.500209 15 C 4.651200 4.867921 4.880714 5.935842 4.867802 16 H 5.604482 5.914888 5.838198 6.987643 5.914779 17 H 4.414664 4.808201 5.054073 5.803720 4.808081 18 O 5.064728 4.209429 4.002713 5.234675 4.617325 19 O 3.733413 4.617521 4.618906 5.717868 4.209392 20 C 3.642893 3.728558 3.490911 4.828628 3.438771 21 H 3.352458 3.875465 3.622352 4.908800 3.247057 22 C 4.474683 3.438836 3.020588 4.501653 3.728376 23 H 5.078686 3.247019 2.553458 4.185724 3.875221 11 12 13 14 15 11 H 0.000000 12 H 1.767194 0.000000 13 H 4.768225 4.749454 0.000000 14 H 4.141965 4.122722 2.452110 0.000000 15 C 4.880246 5.935762 3.500709 3.500873 0.000000 16 H 5.837738 6.987559 4.442304 4.442507 1.096950 17 H 5.053622 5.803690 2.737613 2.737669 1.098068 18 O 4.618395 5.717710 3.359168 4.124107 1.458237 19 O 4.002310 5.234609 4.124115 3.359561 1.458237 20 C 3.020157 4.501506 4.270843 3.865554 2.289014 21 H 2.553161 4.185599 5.012659 4.244665 3.259338 22 C 3.490410 4.828419 3.865260 4.270920 2.289014 23 H 3.621860 4.908517 4.244268 5.012631 3.259339 16 17 18 19 20 16 H 0.000000 17 H 1.868456 0.000000 18 O 2.082136 2.083589 0.000000 19 O 2.082137 2.083588 2.333892 0.000000 20 C 3.008029 2.979852 2.260624 1.403713 0.000000 21 H 3.915484 3.879077 3.321233 2.064535 1.067187 22 C 3.008029 2.979851 1.403713 2.260624 1.345397 23 H 3.915489 3.879073 2.064536 3.321233 2.245114 21 22 23 21 H 0.000000 22 C 2.245114 0.000000 23 H 2.899998 1.067188 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663201 0.8439518 0.8111723 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7846375087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.553166575734E-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=1.03D-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 0.000529653 -0.000000847 0.000268277 2 1 0.000048344 0.000000229 0.000025358 3 6 0.000538597 0.000000483 0.000276772 4 6 0.000538810 -0.000000611 0.000276932 5 6 0.000529762 0.000000728 0.000268345 6 1 0.000048378 -0.000000244 0.000025382 7 6 0.000427792 -0.000000531 0.000193924 8 1 0.000026161 0.000000872 0.000020710 9 1 0.000035051 -0.000000276 0.000005757 10 6 0.000427147 0.000000471 0.000193451 11 1 0.000025981 -0.000000963 0.000020725 12 1 0.000034950 0.000000339 0.000005583 13 1 0.000049078 0.000000336 0.000025866 14 1 0.000049132 -0.000000350 0.000025902 15 6 -0.000274840 0.000000035 -0.000048977 16 1 -0.000011763 0.000000004 0.000031669 17 1 0.000005465 0.000000000 -0.000031052 18 8 -0.000712005 0.000007822 -0.000336285 19 8 -0.000711867 -0.000007667 -0.000336140 20 6 -0.000729120 0.000000094 -0.000413370 21 1 -0.000072770 -0.000001127 -0.000042699 22 6 -0.000729161 0.000000062 -0.000413421 23 1 -0.000072776 0.000001142 -0.000042707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729161 RMS 0.000259194 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 = 0.005610331 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.02501 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472015 -1.421117 0.586686 2 1 0 1.470881 -2.509681 0.566080 3 6 0 0.792755 -0.731208 1.514886 4 6 0 0.792844 0.730723 1.515155 5 6 0 1.472113 1.420890 0.587153 6 1 0 1.471108 2.509462 0.566944 7 6 0 2.287984 -0.771516 -0.491163 8 1 0 1.931485 -1.137731 -1.476109 9 1 0 3.334608 -1.133676 -0.401524 10 6 0 2.287871 0.771587 -0.491037 11 1 0 1.931004 1.137917 -1.475809 12 1 0 3.334468 1.133881 -0.401669 13 1 0 0.212665 -1.226325 2.290482 14 1 0 0.212884 1.225625 2.290985 15 6 0 -2.455326 0.000028 0.355849 16 1 0 -3.545457 0.000013 0.234046 17 1 0 -2.073905 -0.000041 1.385600 18 8 0 -1.917037 -1.166840 -0.333492 19 8 0 -1.917088 1.167024 -0.333314 20 6 0 -1.067861 0.672888 -1.335797 21 1 0 -0.591823 1.450184 -1.890875 22 6 0 -1.067829 -0.672515 -1.335897 23 1 0 -0.591741 -1.449705 -1.891081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088760 0.000000 3 C 1.341239 2.126747 0.000000 4 C 2.440029 3.443937 1.461932 0.000000 5 C 2.842007 3.930628 2.440029 1.341239 0.000000 6 H 3.930629 5.019144 3.443937 2.126748 1.088760 7 C 1.499849 2.192405 2.502313 2.918472 2.575860 8 H 2.132262 2.502986 3.226146 3.706114 3.318827 9 H 2.128012 2.510603 3.208679 3.689201 3.312427 10 C 2.575861 3.542837 2.918474 2.502315 1.499849 11 H 3.318616 4.205473 3.705874 3.226001 2.132245 12 H 3.312641 4.205359 3.689451 3.208832 2.128029 13 H 2.127634 2.490718 1.087747 2.183524 3.390470 14 H 3.390470 4.302368 2.183524 1.087747 2.127634 15 C 4.182935 4.664541 3.525352 3.525410 4.182957 16 H 5.226758 5.618938 4.582066 4.582143 5.226814 17 H 3.902726 4.419889 2.961261 2.961259 3.902667 18 O 3.520946 3.753724 3.308966 3.789683 4.362370 19 O 4.362442 5.079902 3.789774 3.309219 3.521136 20 C 3.812056 4.493450 3.682360 3.404922 3.272417 21 H 4.317650 5.096264 4.274896 3.746461 3.225107 22 C 3.272237 3.665753 3.404729 3.682347 3.812056 23 H 3.224785 3.378698 3.746156 4.274785 4.317575 6 7 8 9 10 6 H 0.000000 7 C 3.542838 0.000000 8 H 4.205714 1.109650 0.000000 9 H 4.205118 1.111133 1.767344 0.000000 10 C 2.192404 1.543104 2.177814 2.175707 0.000000 11 H 2.503095 2.177820 2.275648 2.878251 1.109652 12 H 2.510488 2.175701 2.878021 2.267557 1.111130 13 H 4.302367 3.500193 4.141183 4.123349 4.004370 14 H 2.490719 4.004368 4.767602 4.749849 3.500195 15 C 4.664622 4.879724 4.888218 5.948297 4.879594 16 H 5.619081 5.928763 5.849443 7.001750 5.928641 17 H 4.419832 4.810769 5.052411 5.807836 4.810641 18 O 5.079912 4.226506 4.014666 5.252191 4.632879 19 O 3.753995 4.633087 4.629189 5.733950 4.226455 20 C 3.666032 3.749854 3.506295 4.849564 3.461834 21 H 3.379146 3.897234 3.638188 4.930655 3.273022 22 C 4.493549 3.461915 3.038415 4.524066 3.749658 23 H 5.096297 3.273000 2.576082 4.211280 3.896977 11 12 13 14 15 11 H 0.000000 12 H 1.767344 0.000000 13 H 4.767314 4.750148 0.000000 14 H 4.141059 4.123480 2.451950 0.000000 15 C 4.887705 5.948208 3.516379 3.516558 0.000000 16 H 5.848937 7.001654 4.456043 4.456260 1.096915 17 H 5.051922 5.807806 2.747907 2.747979 1.098120 18 O 4.628631 5.733784 3.380002 4.141055 1.458262 19 O 4.014220 5.252106 4.141048 3.380409 1.458261 20 C 3.037935 4.523894 4.289133 3.885792 2.288988 21 H 2.575742 4.211122 5.029379 4.264497 3.259350 22 C 3.505744 4.849337 3.885485 4.289223 2.288988 23 H 3.637649 4.930354 4.264087 5.029363 3.259351 16 17 18 19 20 16 H 0.000000 17 H 1.868566 0.000000 18 O 2.082161 2.083579 0.000000 19 O 2.082162 2.083578 2.333864 0.000000 20 C 3.009261 2.978415 2.260601 1.403684 0.000000 21 H 3.916917 3.877500 3.321212 2.064583 1.067199 22 C 3.009262 2.978414 1.403684 2.260601 1.345403 23 H 3.916923 3.877496 2.064584 3.321213 2.245090 21 22 23 21 H 0.000000 22 C 2.245091 0.000000 23 H 2.899889 1.067199 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632338 0.8363385 0.8047836 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2646576884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.554679545140E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.000465806 -0.000000696 0.000234452 2 1 0.000042228 0.000000211 0.000021961 3 6 0.000478193 0.000000363 0.000245527 4 6 0.000478463 -0.000000481 0.000245727 5 6 0.000465984 0.000000586 0.000234565 6 1 0.000042276 -0.000000226 0.000021995 7 6 0.000376929 -0.000000560 0.000169696 8 1 0.000023510 0.000000731 0.000018183 9 1 0.000030773 -0.000000179 0.000005210 10 6 0.000376212 0.000000512 0.000169169 11 1 0.000023307 -0.000000833 0.000018203 12 1 0.000030656 0.000000248 0.000005012 13 1 0.000043631 0.000000280 0.000022925 14 1 0.000043699 -0.000000295 0.000022969 15 6 -0.000252105 0.000000033 -0.000052735 16 1 -0.000010786 0.000000002 0.000025157 17 1 0.000001829 0.000000001 -0.000027677 18 8 -0.000623559 0.000006955 -0.000292065 19 8 -0.000623486 -0.000006814 -0.000291969 20 6 -0.000642438 0.000000141 -0.000361062 21 1 -0.000064329 -0.000001108 -0.000037069 22 6 -0.000642464 0.000000005 -0.000361101 23 1 -0.000064331 0.000001122 -0.000037074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642464 RMS 0.000228093 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 = 0.005649997 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.28291 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481628 -1.421113 0.591536 2 1 0 1.481244 -2.509695 0.571459 3 6 0 0.802690 -0.731204 1.519948 4 6 0 0.802786 0.730717 1.520222 5 6 0 1.481731 1.420884 0.592007 6 1 0 1.481485 2.509473 0.572334 7 6 0 2.295792 -0.771513 -0.487643 8 1 0 1.937015 -1.137602 -1.471853 9 1 0 3.342531 -1.133784 -0.400170 10 6 0 2.295661 0.771582 -0.487528 11 1 0 1.936475 1.137764 -1.471559 12 1 0 3.342369 1.134012 -0.400371 13 1 0 0.223463 -1.226248 2.296231 14 1 0 0.223701 1.225545 2.296748 15 6 0 -2.460688 0.000029 0.354713 16 1 0 -3.551533 0.000014 0.239768 17 1 0 -2.072625 -0.000040 1.382029 18 8 0 -1.926680 -1.166826 -0.338021 19 8 0 -1.926730 1.167013 -0.337842 20 6 0 -1.081090 0.672892 -1.343321 21 1 0 -0.607235 1.450134 -1.900362 22 6 0 -1.081058 -0.672516 -1.343421 23 1 0 -0.607153 -1.449652 -1.900568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088767 0.000000 3 C 1.341224 2.126757 0.000000 4 C 2.440011 3.443940 1.461921 0.000000 5 C 2.841997 3.930632 2.440011 1.341223 0.000000 6 H 3.930633 5.019168 3.443940 2.126757 1.088767 7 C 1.499823 2.192364 2.502279 2.918438 2.575838 8 H 2.131978 2.503096 3.225326 3.705348 3.318532 9 H 2.128144 2.510295 3.209317 3.689793 3.312600 10 C 2.575838 3.542811 2.918440 2.502280 1.499824 11 H 3.318297 4.205367 3.705080 3.225165 2.131959 12 H 3.312838 4.205334 3.690071 3.209487 2.128164 13 H 2.127660 2.490801 1.087744 2.183464 3.390417 14 H 3.390417 4.302331 2.183463 1.087744 2.127660 15 C 4.197331 4.678090 3.541485 3.541550 4.197357 16 H 5.241761 5.633605 4.597043 4.597128 5.241822 17 H 3.908586 4.425537 2.970027 2.970032 3.908530 18 O 3.541935 3.774175 3.330357 3.808375 4.379322 19 O 4.379389 5.095026 3.808457 3.330617 3.542128 20 C 3.833544 4.512295 3.703840 3.428150 3.297429 21 H 4.337853 5.113892 4.294723 3.769099 3.252158 22 C 3.297244 3.688819 3.427949 3.703834 3.833549 23 H 3.251831 3.405291 3.768787 4.294617 4.337780 6 7 8 9 10 6 H 0.000000 7 C 3.542812 0.000000 8 H 4.205635 1.109691 0.000000 9 H 4.205066 1.111105 1.767483 0.000000 10 C 2.192363 1.543095 2.177730 2.175773 0.000000 11 H 2.503218 2.177736 2.275366 2.878332 1.109693 12 H 2.510167 2.175767 2.878076 2.267795 1.111102 13 H 4.302331 3.500183 4.140360 4.124041 4.004328 14 H 2.490802 4.004326 4.766788 4.750463 3.500185 15 C 4.678183 4.891722 4.895952 5.960934 4.891577 16 H 5.633761 5.942693 5.860716 7.015921 5.942555 17 H 4.425490 4.813929 5.051327 5.812532 4.813790 18 O 5.095047 4.243575 4.026732 5.269681 4.648435 19 O 3.774460 4.648657 4.639586 5.750014 4.243508 20 C 3.689113 3.771184 3.521843 4.870528 3.484907 21 H 3.405756 3.919063 3.654204 4.952561 3.298990 22 C 4.512405 3.485008 3.056398 4.546497 3.770969 23 H 5.113934 3.298988 2.598839 4.236859 3.918787 11 12 13 14 15 11 H 0.000000 12 H 1.767483 0.000000 13 H 4.766466 4.750796 0.000000 14 H 4.140221 4.124187 2.451793 0.000000 15 C 4.895380 5.960834 3.532409 3.532610 0.000000 16 H 5.860149 7.015812 4.470275 4.470513 1.096885 17 H 5.050786 5.812502 2.758872 2.758964 1.098167 18 O 4.638966 5.749836 3.400872 4.158074 1.458285 19 O 4.026229 5.269573 4.158049 3.401300 1.458285 20 C 3.055855 4.546293 4.307544 3.906150 2.288963 21 H 2.598443 4.236658 5.046233 4.284463 3.259364 22 C 3.521227 4.870277 3.905824 4.307652 2.288964 23 H 3.653602 4.952235 4.284035 5.046232 3.259365 16 17 18 19 20 16 H 0.000000 17 H 1.868670 0.000000 18 O 2.082188 2.083569 0.000000 19 O 2.082188 2.083568 2.333839 0.000000 20 C 3.010320 2.977165 2.260578 1.403656 0.000000 21 H 3.918150 3.876140 3.321194 2.064629 1.067211 22 C 3.010321 2.977164 1.403655 2.260579 1.345409 23 H 3.918156 3.876135 2.064630 3.321194 2.245069 21 22 23 21 H 0.000000 22 C 2.245070 0.000000 23 H 2.899787 1.067211 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602260 0.8287967 0.7984206 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7473221401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.556008442414E-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=1.03D-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 0.000407757 -0.000000576 0.000203986 2 1 0.000036723 0.000000194 0.000018941 3 6 0.000421942 0.000000258 0.000216355 4 6 0.000422279 -0.000000368 0.000216605 5 6 0.000408014 0.000000474 0.000204147 6 1 0.000036785 -0.000000210 0.000018985 7 6 0.000330846 -0.000000574 0.000148100 8 1 0.000021073 0.000000608 0.000015915 9 1 0.000026909 -0.000000094 0.000004729 10 6 0.000330034 0.000000538 0.000147500 11 1 0.000020840 -0.000000723 0.000015945 12 1 0.000026773 0.000000172 0.000004499 13 1 0.000038522 0.000000232 0.000020154 14 1 0.000038605 -0.000000246 0.000020206 15 6 -0.000228643 0.000000031 -0.000053606 16 1 -0.000009674 0.000000001 0.000019936 17 1 -0.000000781 0.000000002 -0.000024593 18 8 -0.000543602 0.000006221 -0.000252749 19 8 -0.000543581 -0.000006093 -0.000252692 20 6 -0.000563739 0.000000162 -0.000314156 21 1 -0.000056675 -0.000001095 -0.000032017 22 6 -0.000563735 -0.000000021 -0.000314171 23 1 -0.000056673 0.000001108 -0.000032019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563739 RMS 0.000199811 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 = 0.005747966 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.54081 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491230 -1.421109 0.596352 2 1 0 1.491532 -2.509706 0.576757 3 6 0 0.812685 -0.731200 1.525031 4 6 0 0.812790 0.730710 1.525312 5 6 0 1.491339 1.420878 0.596828 6 1 0 1.491794 2.509481 0.577648 7 6 0 2.303620 -0.771510 -0.484131 8 1 0 1.942649 -1.137489 -1.467625 9 1 0 3.350470 -1.133880 -0.398758 10 6 0 2.303467 0.771577 -0.484033 11 1 0 1.942028 1.137617 -1.467336 12 1 0 3.350279 1.134137 -0.399034 13 1 0 0.234326 -1.226172 2.302003 14 1 0 0.234590 1.225466 2.302539 15 6 0 -2.466228 0.000030 0.353424 16 1 0 -3.557711 0.000014 0.244958 17 1 0 -2.071913 -0.000040 1.378401 18 8 0 -1.936280 -1.166814 -0.342488 19 8 0 -1.936330 1.167003 -0.342308 20 6 0 -1.094332 0.672897 -1.350806 21 1 0 -0.622673 1.450089 -1.909802 22 6 0 -1.094299 -0.672518 -1.350906 23 1 0 -0.622589 -1.449603 -1.910009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088773 0.000000 3 C 1.341210 2.126768 0.000000 4 C 2.439995 3.443943 1.461910 0.000000 5 C 2.841987 3.930634 2.439994 1.341210 0.000000 6 H 3.930635 5.019187 3.443943 2.126768 1.088773 7 C 1.499800 2.192326 2.502248 2.918407 2.575817 8 H 2.131718 2.503195 3.224575 3.704649 3.318265 9 H 2.128267 2.510016 3.209903 3.690334 3.312755 10 C 2.575817 3.542786 2.918409 2.502250 1.499801 11 H 3.317998 4.205262 3.704343 3.224391 2.131696 12 H 3.313026 4.205318 3.690650 3.210095 2.128290 13 H 2.127687 2.490883 1.087741 2.183405 3.390365 14 H 3.390366 4.302294 2.183404 1.087741 2.127687 15 C 4.211902 4.691750 3.557897 3.557973 4.211934 16 H 5.256888 5.648331 4.612333 4.612429 5.256955 17 H 3.914975 4.431614 2.979429 2.979444 3.914924 18 O 3.562852 3.794505 3.351745 3.827096 4.396253 19 O 4.396314 5.110099 3.827168 3.352017 3.563054 20 C 3.855051 4.531132 3.725405 3.451451 3.322416 21 H 4.358116 5.131551 4.314668 3.791843 3.279192 22 C 3.322223 3.711829 3.451239 3.725409 3.855062 23 H 3.278854 3.431812 3.791519 4.314569 4.358048 6 7 8 9 10 6 H 0.000000 7 C 3.542787 0.000000 8 H 4.205568 1.109730 0.000000 9 H 4.205012 1.111079 1.767611 0.000000 10 C 2.192325 1.543087 2.177654 2.175834 0.000000 11 H 2.503334 2.177661 2.275106 2.878414 1.109733 12 H 2.509870 2.175828 2.878123 2.268017 1.111076 13 H 4.302294 3.500177 4.139605 4.124680 4.004290 14 H 2.490884 4.004288 4.766042 4.751024 3.500178 15 C 4.691861 4.903898 4.903913 5.973735 4.903734 16 H 5.648505 5.956678 5.872037 7.030153 5.956521 17 H 4.431580 4.817622 5.050779 5.817743 4.817468 18 O 5.110136 4.260643 4.038922 5.287153 4.663995 19 O 3.794813 4.664239 4.650108 5.766065 4.260555 20 C 3.712145 3.792560 3.537570 4.891534 3.508001 21 H 3.432301 3.940968 3.670417 4.974537 3.324980 22 C 4.531260 3.508127 3.074553 4.568963 3.792320 23 H 5.131608 3.325001 2.621749 4.262483 3.940666 11 12 13 14 15 11 H 0.000000 12 H 1.767611 0.000000 13 H 4.765675 4.751402 0.000000 14 H 4.139447 4.124846 2.451639 0.000000 15 C 4.903263 5.973620 3.548736 3.548966 0.000000 16 H 5.871390 7.030027 4.484921 4.485189 1.096859 17 H 5.050169 5.817714 2.770412 2.770533 1.098209 18 O 4.649405 5.765872 3.421752 4.175147 1.458308 19 O 4.038343 5.287015 4.175096 3.422212 1.458308 20 C 3.073927 4.568717 4.326062 3.926614 2.288940 21 H 2.621280 4.262228 5.063213 4.304553 3.259380 22 C 3.536867 4.891251 3.926261 4.326194 2.288941 23 H 3.669731 4.974177 4.304099 5.063231 3.259381 16 17 18 19 20 16 H 0.000000 17 H 1.868767 0.000000 18 O 2.082214 2.083559 0.000000 19 O 2.082215 2.083558 2.333817 0.000000 20 C 3.011224 2.976085 2.260558 1.403627 0.000000 21 H 3.919203 3.874978 3.321178 2.064672 1.067223 22 C 3.011225 2.976084 1.403627 2.260558 1.345415 23 H 3.919210 3.874973 2.064673 3.321178 2.245051 21 22 23 21 H 0.000000 22 C 2.245052 0.000000 23 H 2.899692 1.067224 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7572950 0.8213288 0.7920869 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2328305014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.557170097499E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-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 0.000355016 -0.000000479 0.000176547 2 1 0.000031783 0.000000176 0.000016261 3 6 0.000369782 0.000000162 0.000189238 4 6 0.000370205 -0.000000267 0.000189550 5 6 0.000355360 0.000000382 0.000176760 6 1 0.000031862 -0.000000194 0.000016317 7 6 0.000289224 -0.000000572 0.000128888 8 1 0.000018853 0.000000502 0.000013873 9 1 0.000023431 -0.000000027 0.000004327 10 6 0.000288284 0.000000551 0.000128191 11 1 0.000018581 -0.000000635 0.000013916 12 1 0.000023266 0.000000114 0.000004057 13 1 0.000033769 0.000000184 0.000017577 14 1 0.000033870 -0.000000199 0.000017640 15 6 -0.000204953 0.000000029 -0.000052259 16 1 -0.000008432 0.000000000 0.000015794 17 1 -0.000002558 0.000000004 -0.000021825 18 8 -0.000471440 0.000005630 -0.000217843 19 8 -0.000471474 -0.000005509 -0.000217825 20 6 -0.000492481 0.000000189 -0.000272099 21 1 -0.000049750 -0.000001089 -0.000027493 22 6 -0.000492452 -0.000000054 -0.000272095 23 1 -0.000049745 0.000001100 -0.000027495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492481 RMS 0.000174139 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 = 0.005931716 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.79871 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500816 -1.421106 0.601133 2 1 0 1.501745 -2.509715 0.581976 3 6 0 0.822721 -0.731197 1.530124 4 6 0 0.822839 0.730704 1.530415 5 6 0 1.500937 1.420871 0.601618 6 1 0 1.502037 2.509488 0.582890 7 6 0 2.311476 -0.771507 -0.480620 8 1 0 1.948408 -1.137391 -1.463419 9 1 0 3.358435 -1.133962 -0.397268 10 6 0 2.311293 0.771573 -0.480544 11 1 0 1.947676 1.137476 -1.463137 12 1 0 3.358203 1.134260 -0.397646 13 1 0 0.245228 -1.226099 2.307779 14 1 0 0.245529 1.225389 2.308343 15 6 0 -2.471915 0.000031 0.352009 16 1 0 -3.563970 0.000014 0.249695 17 1 0 -2.071686 -0.000038 1.374733 18 8 0 -1.945839 -1.166803 -0.346896 19 8 0 -1.945891 1.166995 -0.346717 20 6 0 -1.107593 0.672903 -1.358260 21 1 0 -0.638151 1.450048 -1.919210 22 6 0 -1.107559 -0.672519 -1.358360 23 1 0 -0.638063 -1.449557 -1.919415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088778 0.000000 3 C 1.341198 2.126778 0.000000 4 C 2.439979 3.443946 1.461901 0.000000 5 C 2.841977 3.930635 2.439979 1.341198 0.000000 6 H 3.930636 5.019203 3.443946 2.126778 1.088779 7 C 1.499779 2.192291 2.502221 2.918380 2.575798 8 H 2.131480 2.503282 3.223890 3.704014 3.318028 9 H 2.128380 2.509763 3.210437 3.690824 3.312890 10 C 2.575799 3.542763 2.918382 2.502223 1.499780 11 H 3.317715 4.205157 3.703657 3.223674 2.131455 12 H 3.313207 4.205312 3.691192 3.210662 2.128406 13 H 2.127715 2.490964 1.087738 2.183348 3.390316 14 H 3.390316 4.302258 2.183347 1.087737 2.127715 15 C 4.226616 4.705495 3.574531 3.574623 4.226658 16 H 5.272111 5.663093 4.627875 4.627985 5.272188 17 H 3.921819 4.438057 2.989369 2.989398 3.921776 18 O 3.583694 3.814715 3.373112 3.845830 4.413163 19 O 4.413216 5.125120 3.845890 3.373402 3.583910 20 C 3.876582 4.549968 3.747048 3.474817 3.347388 21 H 4.378451 5.149253 4.334729 3.814690 3.306224 22 C 3.347180 3.734790 3.474588 3.747065 3.876602 23 H 3.305870 3.458275 3.814347 4.334639 4.378388 6 7 8 9 10 6 H 0.000000 7 C 3.542764 0.000000 8 H 4.205514 1.109767 0.000000 9 H 4.204955 1.111055 1.767729 0.000000 10 C 2.192290 1.543080 2.177584 2.175892 0.000000 11 H 2.503445 2.177592 2.274867 2.878498 1.109770 12 H 2.509593 2.175884 2.878158 2.268222 1.111051 13 H 4.302258 3.500172 4.138916 4.125266 4.004256 14 H 2.490965 4.004254 4.765366 4.751531 3.500174 15 C 4.705632 4.916236 4.912103 5.986679 4.916045 16 H 5.663295 5.970718 5.883431 7.044441 5.970534 17 H 4.438044 4.821785 5.050726 5.823399 4.821612 18 O 5.125180 4.277719 4.051253 5.304615 4.679566 19 O 3.815057 4.679839 4.660770 5.782113 4.277603 20 C 3.735140 3.814001 3.553499 4.912603 3.531133 21 H 3.458803 3.962972 3.686851 4.996610 3.351016 22 C 4.550122 3.531293 3.092907 4.591484 3.813727 23 H 5.149329 3.351069 2.644846 4.288184 3.962634 11 12 13 14 15 11 H 0.000000 12 H 1.767729 0.000000 13 H 4.764937 4.751972 0.000000 14 H 4.138731 4.125460 2.451489 0.000000 15 C 4.911346 5.986546 3.565291 3.565564 0.000000 16 H 5.882675 7.044292 4.499895 4.500207 1.096838 17 H 5.050021 5.823372 2.782426 2.782587 1.098247 18 O 4.659953 5.781897 3.442615 4.192252 1.458330 19 O 4.050572 5.304440 4.192165 3.443120 1.458329 20 C 3.092167 4.591183 4.344672 3.947171 2.288919 21 H 2.644278 4.287858 5.080311 4.324762 3.259398 22 C 3.552678 4.912276 3.946779 4.344838 2.288920 23 H 3.686051 4.996202 4.324269 5.080355 3.259399 16 17 18 19 20 16 H 0.000000 17 H 1.868856 0.000000 18 O 2.082242 2.083551 0.000000 19 O 2.082242 2.083549 2.333798 0.000000 20 C 3.011991 2.975160 2.260538 1.403600 0.000000 21 H 3.920098 3.873994 3.321164 2.064713 1.067237 22 C 3.011992 2.975158 1.403599 2.260539 1.345422 23 H 3.920105 3.873988 2.064714 3.321165 2.245036 21 22 23 21 H 0.000000 22 C 2.245036 0.000000 23 H 2.899604 1.067237 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544396 0.8139368 0.7857857 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7213667580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.558180102562E-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=3.95D-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=6.48D-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 0.000307194 -0.000000402 0.000151869 2 1 0.000027341 0.000000159 0.000013876 3 6 0.000321637 0.000000080 0.000164170 4 6 0.000322167 -0.000000181 0.000164562 5 6 0.000307644 0.000000309 0.000152146 6 1 0.000027444 -0.000000179 0.000013948 7 6 0.000251745 -0.000000550 0.000111837 8 1 0.000016839 0.000000404 0.000012031 9 1 0.000020318 0.000000029 0.000003995 10 6 0.000250623 0.000000547 0.000111005 11 1 0.000016513 -0.000000564 0.000012091 12 1 0.000020114 0.000000074 0.000003669 13 1 0.000029356 0.000000139 0.000015185 14 1 0.000029483 -0.000000157 0.000015262 15 6 -0.000181474 0.000000029 -0.000049292 16 1 -0.000007091 -0.000000001 0.000012534 17 1 -0.000003676 0.000000005 -0.000019366 18 8 -0.000406433 0.000005166 -0.000186832 19 8 -0.000406529 -0.000005050 -0.000186854 20 6 -0.000428124 0.000000211 -0.000234476 21 1 -0.000043511 -0.000001092 -0.000023451 22 6 -0.000428082 -0.000000077 -0.000234462 23 1 -0.000043497 0.000001101 -0.000023447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428124 RMS 0.000150889 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 = 0.006224838 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.05661 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510384 -1.421102 0.605878 2 1 0 1.511880 -2.509723 0.587114 3 6 0 0.832779 -0.731194 1.535212 4 6 0 0.832918 0.730697 1.535518 5 6 0 1.510521 1.420864 0.606375 6 1 0 1.512217 2.509493 0.588062 7 6 0 2.319375 -0.771505 -0.477099 8 1 0 1.954320 -1.137311 -1.459230 9 1 0 3.366437 -1.134029 -0.395669 10 6 0 2.319150 0.771569 -0.477054 11 1 0 1.953432 1.137336 -1.458958 12 1 0 3.366150 1.134383 -0.396193 13 1 0 0.256139 -1.226028 2.313538 14 1 0 0.256493 1.225315 2.314141 15 6 0 -2.477717 0.000032 0.350496 16 1 0 -3.570289 0.000013 0.254061 17 1 0 -2.071860 -0.000036 1.371036 18 8 0 -1.955356 -1.166794 -0.351247 19 8 0 -1.955410 1.166988 -0.351069 20 6 0 -1.120882 0.672908 -1.365693 21 1 0 -0.653685 1.450011 -1.928600 22 6 0 -1.120846 -0.672521 -1.365792 23 1 0 -0.653591 -1.449514 -1.928801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088783 0.000000 3 C 1.341187 2.126789 0.000000 4 C 2.439966 3.443949 1.461892 0.000000 5 C 2.841966 3.930634 2.439965 1.341187 0.000000 6 H 3.930635 5.019215 3.443949 2.126789 1.088784 7 C 1.499761 2.192258 2.502197 2.918355 2.575781 8 H 2.131264 2.503356 3.223270 3.703446 3.317822 9 H 2.128483 2.509537 3.210919 3.691261 3.313004 10 C 2.575781 3.542741 2.918358 2.502200 1.499761 11 H 3.317445 4.205046 3.703015 3.223010 2.131234 12 H 3.313385 4.205320 3.691704 3.211189 2.128514 13 H 2.127742 2.491043 1.087734 2.183292 3.390269 14 H 3.390269 4.302223 2.183292 1.087734 2.127743 15 C 4.241437 4.719294 3.591326 3.591441 4.241495 16 H 5.287398 5.677863 4.643600 4.643734 5.287492 17 H 3.929041 4.444800 2.999745 2.999793 3.929010 18 O 3.604457 3.834801 3.394432 3.864560 4.430047 19 O 4.430089 5.140087 3.864602 3.394751 3.604696 20 C 3.898145 4.568811 3.768759 3.498242 3.372354 21 H 4.398870 5.167008 4.354908 3.837644 3.333277 22 C 3.372125 3.757712 3.497988 3.768795 3.898179 23 H 3.332895 3.484700 3.837273 4.354829 4.398814 6 7 8 9 10 6 H 0.000000 7 C 3.542742 0.000000 8 H 4.205477 1.109802 0.000000 9 H 4.204891 1.111032 1.767838 0.000000 10 C 2.192257 1.543074 2.177520 2.175945 0.000000 11 H 2.503552 2.177530 2.274647 2.878587 1.109806 12 H 2.509333 2.175936 2.878178 2.268412 1.111028 13 H 4.302222 3.500170 4.138293 4.125799 4.004224 14 H 2.491045 4.004222 4.764760 4.751980 3.500172 15 C 4.719470 4.928719 4.920529 5.999749 4.928492 16 H 5.678108 5.984812 5.894928 7.058779 5.984590 17 H 4.444816 4.826356 5.051131 5.829430 4.826155 18 O 5.140179 4.294813 4.063750 5.322079 4.695155 19 O 3.835195 4.695469 4.671596 5.798166 4.294659 20 C 3.758112 3.835531 3.569665 4.933762 3.554326 21 H 3.485286 3.985107 3.703543 5.018817 3.377131 22 C 4.569001 3.554532 3.111496 4.614092 3.835208 23 H 5.167112 3.377227 2.668176 4.314006 3.984716 11 12 13 14 15 11 H 0.000000 12 H 1.767838 0.000000 13 H 4.764244 4.752511 0.000000 14 H 4.138069 4.126033 2.451343 0.000000 15 C 4.919620 5.999590 3.581999 3.582335 0.000000 16 H 5.894017 7.058599 4.515105 4.515480 1.096820 17 H 5.050293 5.829405 2.794807 2.795024 1.098281 18 O 4.670617 5.797919 3.463422 4.209365 1.458350 19 O 4.062924 5.321852 4.209229 3.463995 1.458350 20 C 3.110595 4.613714 4.363357 3.967807 2.288901 21 H 2.667469 4.313580 5.097518 4.345085 3.259418 22 C 3.568676 4.933373 3.967358 4.363571 2.288901 23 H 3.702582 5.018339 4.344536 5.097599 3.259419 16 17 18 19 20 16 H 0.000000 17 H 1.868936 0.000000 18 O 2.082269 2.083544 0.000000 19 O 2.082270 2.083543 2.333782 0.000000 20 C 3.012638 2.974374 2.260520 1.403572 0.000000 21 H 3.920852 3.873170 3.321152 2.064750 1.067251 22 C 3.012639 2.974372 1.403572 2.260521 1.345429 23 H 3.920860 3.873164 2.064752 3.321153 2.245023 21 22 23 21 H 0.000000 22 C 2.245024 0.000000 23 H 2.899524 1.067251 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516587 0.8066227 0.7795202 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2131033513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.559052917379E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.39D-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 0.000263948 -0.000000345 0.000129726 2 1 0.000023354 0.000000139 0.000011758 3 6 0.000277374 0.000000013 0.000141100 4 6 0.000278049 -0.000000115 0.000141600 5 6 0.000264549 0.000000250 0.000130090 6 1 0.000023485 -0.000000163 0.000011848 7 6 0.000218095 -0.000000513 0.000096742 8 1 0.000015020 0.000000311 0.000010365 9 1 0.000017547 0.000000076 0.000003728 10 6 0.000216710 0.000000535 0.000095715 11 1 0.000014618 -0.000000510 0.000010453 12 1 0.000017285 0.000000048 0.000003323 13 1 0.000025276 0.000000098 0.000012977 14 1 0.000025439 -0.000000119 0.000013073 15 6 -0.000158579 0.000000030 -0.000045207 16 1 -0.000005680 -0.000000003 0.000009989 17 1 -0.000004288 0.000000007 -0.000017206 18 8 -0.000347956 0.000004819 -0.000159283 19 8 -0.000348117 -0.000004704 -0.000159345 20 6 -0.000370202 0.000000230 -0.000200906 21 1 -0.000037909 -0.000001106 -0.000019840 22 6 -0.000370127 -0.000000094 -0.000200865 23 1 -0.000037892 0.000001112 -0.000019836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370202 RMS 0.000129887 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 = 0.006661692 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.31452 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519928 -1.421099 0.610582 2 1 0 1.521931 -2.509729 0.592168 3 6 0 0.842836 -0.731192 1.540279 4 6 0 0.843006 0.730691 1.540608 5 6 0 1.520090 1.420858 0.611099 6 1 0 1.522337 2.509496 0.593168 7 6 0 2.327333 -0.771504 -0.473555 8 1 0 1.960426 -1.137253 -1.455053 9 1 0 3.374495 -1.134074 -0.393922 10 6 0 2.327046 0.771565 -0.473555 11 1 0 1.959308 1.137191 -1.454794 12 1 0 3.374127 1.134512 -0.394661 13 1 0 0.267019 -1.225961 2.319251 14 1 0 0.267454 1.225242 2.319914 15 6 0 -2.483598 0.000033 0.348914 16 1 0 -3.576640 0.000011 0.258139 17 1 0 -2.072346 -0.000032 1.367324 18 8 0 -1.964827 -1.166785 -0.355541 19 8 0 -1.964887 1.166983 -0.355365 20 6 0 -1.134215 0.672915 -1.373118 21 1 0 -0.669302 1.449978 -1.937992 22 6 0 -1.134175 -0.672522 -1.373214 23 1 0 -0.669196 -1.449474 -1.938188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088788 0.000000 3 C 1.341178 2.126800 0.000000 4 C 2.439953 3.443951 1.461884 0.000000 5 C 2.841956 3.930633 2.439953 1.341178 0.000000 6 H 3.930634 5.019225 3.443951 2.126800 1.088788 7 C 1.499743 2.192228 2.502176 2.918333 2.575765 8 H 2.131069 2.503413 3.222717 3.702948 3.317651 9 H 2.128576 2.509341 3.211347 3.691639 3.313090 10 C 2.575765 3.542720 2.918336 2.502178 1.499744 11 H 3.317180 4.204923 3.702409 3.222391 2.131031 12 H 3.313566 4.205349 3.692193 3.211684 2.128615 13 H 2.127770 2.491120 1.087731 2.183239 3.390224 14 H 3.390224 4.302189 2.183238 1.087730 2.127771 15 C 4.256325 4.733111 3.608213 3.608363 4.256407 16 H 5.302714 5.692609 4.659433 4.659602 5.302834 17 H 3.936562 4.451772 3.010448 3.010525 3.936547 18 O 3.625132 3.854754 3.415677 3.883261 4.446901 19 O 4.446926 5.154991 3.883278 3.416039 3.625406 20 C 3.919749 4.587666 3.790532 3.521723 3.397333 21 H 4.419394 5.184833 4.375208 3.860713 3.360380 22 C 3.397069 3.780603 3.521429 3.790595 3.919803 23 H 3.359955 3.511108 3.860299 4.375145 4.419349 6 7 8 9 10 6 H 0.000000 7 C 3.542722 0.000000 8 H 4.205462 1.109834 0.000000 9 H 4.204812 1.111012 1.767937 0.000000 10 C 2.192227 1.543069 2.177461 2.175994 0.000000 11 H 2.503660 2.177473 2.274445 2.878689 1.109840 12 H 2.509086 2.175983 2.878177 2.268587 1.111006 13 H 4.302188 3.500170 4.137736 4.126277 4.004196 14 H 2.491122 4.004193 4.764232 4.752366 3.500172 15 C 4.733347 4.941334 4.929205 6.012924 4.941053 16 H 5.692919 5.998959 5.906564 7.073162 5.998682 17 H 4.451831 4.831272 5.051964 5.835763 4.831030 18 O 5.155133 4.311938 4.076445 5.339560 4.710764 19 O 3.855228 4.711142 4.682617 5.814237 4.311730 20 C 3.781081 3.857185 3.586115 4.955048 3.577607 21 H 3.511785 4.007416 3.720546 5.041208 3.403369 22 C 4.587913 3.577880 3.130372 4.636826 3.856790 23 H 5.184980 3.403525 2.691805 4.340008 4.006948 11 12 13 14 15 11 H 0.000000 12 H 1.767937 0.000000 13 H 4.763585 4.753028 0.000000 14 H 4.137456 4.126569 2.451203 0.000000 15 C 4.928072 6.012727 3.598775 3.599203 0.000000 16 H 5.905424 7.072935 4.530442 4.530913 1.096806 17 H 5.050927 5.835740 2.807436 2.807737 1.098311 18 O 4.681399 5.813943 3.484128 4.226456 1.458371 19 O 4.075406 5.339258 4.226246 3.484804 1.458370 20 C 3.129234 4.636335 4.382096 3.988511 2.288885 21 H 2.690893 4.339437 5.114828 4.365522 3.259440 22 C 3.584878 4.954567 3.987974 4.382381 2.288885 23 H 3.719347 5.040627 4.364887 5.114963 3.259442 16 17 18 19 20 16 H 0.000000 17 H 1.869009 0.000000 18 O 2.082296 2.083540 0.000000 19 O 2.082297 2.083538 2.333768 0.000000 20 C 3.013177 2.973713 2.260503 1.403545 0.000000 21 H 3.921481 3.872490 3.321142 2.064785 1.067265 22 C 3.013179 2.973711 1.403545 2.260504 1.345436 23 H 3.921491 3.872483 2.064787 3.321143 2.245013 21 22 23 21 H 0.000000 22 C 2.245013 0.000000 23 H 2.899452 1.067266 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489514 0.7993880 0.7732933 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7082120355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.559801962468E-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=1.06D-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 0.000224955 -0.000000308 0.000109915 2 1 0.000019784 0.000000118 0.000009880 3 6 0.000236839 -0.000000039 0.000119965 4 6 0.000237726 -0.000000066 0.000120620 5 6 0.000225763 0.000000208 0.000110398 6 1 0.000019959 -0.000000149 0.000009999 7 6 0.000187993 -0.000000457 0.000083421 8 1 0.000013387 0.000000217 0.000008858 9 1 0.000015100 0.000000117 0.000003524 10 6 0.000186219 0.000000512 0.000082106 11 1 0.000012872 -0.000000472 0.000008982 12 1 0.000014750 0.000000040 0.000003001 13 1 0.000021515 0.000000061 0.000010950 14 1 0.000021730 -0.000000087 0.000011072 15 6 -0.000136549 0.000000034 -0.000040406 16 1 -0.000004223 -0.000000004 0.000008016 17 1 -0.000004519 0.000000011 -0.000015332 18 8 -0.000295436 0.000004582 -0.000134830 19 8 -0.000295671 -0.000004464 -0.000134942 20 6 -0.000318258 0.000000248 -0.000171016 21 1 -0.000032909 -0.000001133 -0.000016621 22 6 -0.000318144 -0.000000104 -0.000170948 23 1 -0.000032883 0.000001137 -0.000016613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318258 RMS 0.000110970 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 = 0.007289655 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.57242 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529440 -1.421096 0.615243 2 1 0 1.531890 -2.509735 0.597132 3 6 0 0.852864 -0.731192 1.545306 4 6 0 0.853082 0.730685 1.545670 5 6 0 1.529643 1.420850 0.615791 6 1 0 1.532405 2.509497 0.598215 7 6 0 2.335374 -0.771503 -0.469968 8 1 0 1.966784 -1.137228 -1.450879 9 1 0 3.382633 -1.134090 -0.391973 10 6 0 2.334991 0.771561 -0.470038 11 1 0 1.965309 1.137031 -1.450640 12 1 0 3.382140 1.134658 -0.393046 13 1 0 0.277820 -1.225897 2.324883 14 1 0 0.278382 1.225172 2.325640 15 6 0 -2.489517 0.000035 0.347295 16 1 0 -3.582991 0.000007 0.262017 17 1 0 -2.073049 -0.000026 1.363612 18 8 0 -1.974246 -1.166777 -0.359774 19 8 0 -1.974315 1.166980 -0.359603 20 6 0 -1.147610 0.672921 -1.380549 21 1 0 -0.685035 1.449949 -1.947417 22 6 0 -1.147563 -0.672522 -1.380642 23 1 0 -0.684910 -1.449437 -1.947601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088792 0.000000 3 C 1.341171 2.126811 0.000000 4 C 2.439941 3.443955 1.461876 0.000000 5 C 2.841946 3.930630 2.439941 1.341171 0.000000 6 H 3.930632 5.019233 3.443955 2.126811 1.088793 7 C 1.499728 2.192199 2.502157 2.918313 2.575750 8 H 2.130894 2.503449 3.222236 3.702531 3.317526 9 H 2.128658 2.509179 3.211714 3.691948 3.313138 10 C 2.575751 3.542700 2.918317 2.502160 1.499729 11 H 3.316907 4.204774 3.701821 3.221807 2.130844 12 H 3.313763 4.205410 3.692674 3.212157 2.128709 13 H 2.127798 2.491195 1.087727 2.183189 3.390182 14 H 3.390182 4.302156 2.183188 1.087727 2.127799 15 C 4.271232 4.746901 3.625112 3.625316 4.271353 16 H 5.318012 5.707286 4.675285 4.675510 5.318174 17 H 3.944290 4.458892 3.021355 3.021478 3.944302 18 O 3.645703 3.874557 3.436803 3.901905 4.463718 19 O 4.463716 5.169821 3.901881 3.437236 3.646035 20 C 3.941407 4.606543 3.812356 3.545259 3.422346 21 H 4.440048 5.202747 4.395636 3.883915 3.387577 22 C 3.422027 3.803474 3.544901 3.812463 3.941496 23 H 3.387082 3.537528 3.883430 4.395599 4.440020 6 7 8 9 10 6 H 0.000000 7 C 3.542702 0.000000 8 H 4.205482 1.109864 0.000000 9 H 4.204706 1.110993 1.768027 0.000000 10 C 2.192198 1.543064 2.177407 2.176041 0.000000 11 H 2.503772 2.177423 2.274259 2.878815 1.109872 12 H 2.508845 2.176025 2.878143 2.268748 1.110985 13 H 4.302156 3.500170 4.137250 4.126694 4.004170 14 H 2.491197 4.004166 4.763793 4.752674 3.500174 15 C 4.747233 4.954065 4.938159 6.026185 4.953702 16 H 5.707700 6.013158 5.918388 7.087580 6.012795 17 H 4.459018 4.836464 5.053201 5.842316 4.836159 18 O 5.170042 4.329111 4.089388 5.357075 4.726397 19 O 3.875159 4.726872 4.693881 5.830340 4.328819 20 C 3.804076 3.879007 3.602920 4.976512 3.601009 21 H 3.538350 4.029960 3.737938 5.063851 3.429783 22 C 4.606881 3.601385 3.149610 4.659742 3.878500 23 H 5.202964 3.430031 2.715823 4.366272 4.029371 11 12 13 14 15 11 H 0.000000 12 H 1.768028 0.000000 13 H 4.762943 4.753542 0.000000 14 H 4.136881 4.127077 2.451069 0.000000 15 C 4.936679 6.025930 3.615511 3.616086 0.000000 16 H 5.916895 7.087284 4.545781 4.546402 1.096794 17 H 5.051856 5.842298 2.820176 2.820610 1.098337 18 O 4.692292 5.829972 3.504666 4.243489 1.458390 19 O 4.088018 5.356657 4.243164 3.505505 1.458389 20 C 3.148106 4.659077 4.400863 4.009273 2.288872 21 H 2.714594 4.365477 5.132230 4.386081 3.259464 22 C 3.601299 4.975888 4.008598 4.401260 2.288872 23 H 3.736368 5.063111 4.385310 5.132451 3.259466 16 17 18 19 20 16 H 0.000000 17 H 1.869073 0.000000 18 O 2.082323 2.083538 0.000000 19 O 2.082324 2.083536 2.333757 0.000000 20 C 3.013622 2.973166 2.260487 1.403519 0.000000 21 H 3.921999 3.871940 3.321134 2.064816 1.067280 22 C 3.013624 2.973164 1.403518 2.260487 1.345443 23 H 3.922011 3.871931 2.064819 3.321135 2.245004 21 22 23 21 H 0.000000 22 C 2.245005 0.000000 23 H 2.899386 1.067281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463169 0.7922349 0.7671081 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2068815327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.560439702434E-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=1.08D-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 0.000189890 -0.000000293 0.000092239 2 1 0.000016589 0.000000095 0.000008217 3 6 0.000199865 -0.000000079 0.000100689 4 6 0.000201077 -0.000000039 0.000101585 5 6 0.000191014 0.000000179 0.000092899 6 1 0.000016830 -0.000000136 0.000008379 7 6 0.000161200 -0.000000378 0.000071734 8 1 0.000011938 0.000000113 0.000007484 9 1 0.000012962 0.000000157 0.000003386 10 6 0.000158813 0.000000487 0.000069966 11 1 0.000011249 -0.000000460 0.000007673 12 1 0.000012472 0.000000049 0.000002680 13 1 0.000018057 0.000000025 0.000009099 14 1 0.000018350 -0.000000060 0.000009261 15 6 -0.000115584 0.000000042 -0.000035212 16 1 -0.000002730 -0.000000006 0.000006502 17 1 -0.000004472 0.000000015 -0.000013736 18 8 -0.000248345 0.000004458 -0.000113171 19 8 -0.000248692 -0.000004326 -0.000113348 20 6 -0.000271868 0.000000272 -0.000144475 21 1 -0.000028472 -0.000001181 -0.000013746 22 6 -0.000271704 -0.000000113 -0.000144366 23 1 -0.000028438 0.000001178 -0.000013738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271868 RMS 0.000093989 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 = 0.008185926 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.83032 # 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 1.538910 -1.421094 0.619853 2 1 0 1.541737 -2.509740 0.601994 3 6 0 0.862825 -0.731192 1.550265 4 6 0 0.863122 0.730677 1.550689 5 6 0 1.539182 1.420842 0.620454 6 1 0 1.542435 2.509498 0.603215 7 6 0 2.343531 -0.771503 -0.466313 8 1 0 1.973487 -1.137253 -1.446698 9 1 0 3.390888 -1.134057 -0.389735 10 6 0 2.342990 0.771557 -0.466498 11 1 0 1.971421 1.136836 -1.446493 12 1 0 3.390189 1.134839 -0.391358 13 1 0 0.288475 -1.225839 2.330387 14 1 0 0.289247 1.225103 2.331299 15 6 0 -2.495425 0.000037 0.345675 16 1 0 -3.589298 0.000001 0.265796 17 1 0 -2.073859 -0.000016 1.359912 18 8 0 -1.983602 -1.166770 -0.363941 19 8 0 -1.983687 1.166978 -0.363780 20 6 0 -1.161091 0.672929 -1.388009 21 1 0 -0.700930 1.449925 -1.956909 22 6 0 -1.161033 -0.672521 -1.388095 23 1 0 -0.700776 -1.449402 -1.957075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088796 0.000000 3 C 1.341164 2.126822 0.000000 4 C 2.439931 3.443958 1.461870 0.000000 5 C 2.841937 3.930627 2.439931 1.341164 0.000000 6 H 3.930629 5.019238 3.443958 2.126823 1.088797 7 C 1.499713 2.192173 2.502139 2.918296 2.575736 8 H 2.130741 2.503452 3.221838 3.702215 3.317467 9 H 2.128727 2.509061 3.212009 3.692164 3.313127 10 C 2.575737 3.542681 2.918300 2.502143 1.499714 11 H 3.316603 4.204574 3.701226 3.221240 2.130671 12 H 3.313997 4.205530 3.693175 3.212625 2.128800 13 H 2.127824 2.491267 1.087724 2.183141 3.390142 14 H 3.390142 4.302125 2.183139 1.087723 2.127826 15 C 4.286099 4.760605 3.641920 3.642216 4.286285 16 H 5.333234 5.721831 4.691045 4.691363 5.333467 17 H 3.952119 4.466060 3.032320 3.032518 3.952176 18 O 3.666145 3.894177 3.457754 3.920453 4.480488 19 O 4.480440 5.184553 3.920364 3.458305 3.666575 20 C 3.963136 4.625449 3.834221 3.568854 3.447429 21 H 4.460868 5.220776 4.416207 3.907278 3.414930 22 C 3.447015 3.826330 3.568390 3.834400 3.963281 23 H 3.414316 3.563989 3.906675 4.416212 4.460871 6 7 8 9 10 6 H 0.000000 7 C 3.542684 0.000000 8 H 4.205560 1.109892 0.000000 9 H 4.204547 1.110975 1.768108 0.000000 10 C 2.192171 1.543060 2.177356 2.176085 0.000000 11 H 2.503903 2.177379 2.274090 2.878989 1.109902 12 H 2.508597 2.176063 2.878052 2.268897 1.110965 13 H 4.302125 3.500171 4.136844 4.127039 4.004146 14 H 2.491270 4.004141 4.763470 4.752877 3.500176 15 C 4.761096 4.966899 4.947444 6.039509 4.966400 16 H 5.722422 6.027409 5.930477 7.102028 6.026906 17 H 4.466299 4.841861 5.054837 5.848997 4.841451 18 O 5.184907 4.346353 4.102656 5.374651 4.742048 19 O 3.894994 4.742683 4.705467 5.846494 4.345923 20 C 3.827141 3.901062 3.620191 4.998226 3.624568 21 H 3.565055 4.052822 3.755837 5.086844 3.456438 22 C 4.625938 3.625114 3.169326 4.682919 3.900370 23 H 5.221108 3.456837 2.740365 4.392916 4.052035 11 12 13 14 15 11 H 0.000000 12 H 1.768111 0.000000 13 H 4.762285 4.754085 0.000000 14 H 4.136328 4.127572 2.450942 0.000000 15 C 4.945390 6.039159 3.632073 3.632890 0.000000 16 H 5.928399 7.101615 4.560958 4.561830 1.096785 17 H 5.052982 5.848988 2.832858 2.833510 1.098361 18 O 4.703267 5.846005 3.524943 4.260425 1.458409 19 O 4.100738 5.374043 4.259909 3.526055 1.458407 20 C 3.167216 4.681967 4.419618 4.030090 2.288862 21 H 2.738615 4.391752 5.149713 4.406782 3.259491 22 C 3.617935 4.997365 4.029186 4.420202 2.288862 23 H 3.753659 5.085839 4.405783 5.150075 3.259493 16 17 18 19 20 16 H 0.000000 17 H 1.869130 0.000000 18 O 2.082350 2.083538 0.000000 19 O 2.082351 2.083536 2.333747 0.000000 20 C 3.013983 2.972721 2.260471 1.403493 0.000000 21 H 3.922419 3.871507 3.321127 2.064845 1.067295 22 C 3.013985 2.972719 1.403492 2.260472 1.345450 23 H 3.922433 3.871496 2.064848 3.321128 2.244998 21 22 23 21 H 0.000000 22 C 2.245000 0.000000 23 H 2.899328 1.067296 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437542 0.7851661 0.7609686 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7093464805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.560977724018E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 0.000158429 -0.000000302 0.000076502 2 1 0.000013729 0.000000069 0.000006742 3 6 0.000166250 -0.000000104 0.000083179 4 6 0.000167997 -0.000000036 0.000084472 5 6 0.000160068 0.000000164 0.000077452 6 1 0.000014077 -0.000000128 0.000006975 7 6 0.000137535 -0.000000272 0.000061590 8 1 0.000010690 -0.000000015 0.000006228 9 1 0.000011127 0.000000208 0.000003334 10 6 0.000134123 0.000000467 0.000059066 11 1 0.000009708 -0.000000484 0.000006520 12 1 0.000010405 0.000000082 0.000002325 13 1 0.000014879 -0.000000011 0.000007413 14 1 0.000015304 -0.000000041 0.000007643 15 6 -0.000095815 0.000000056 -0.000029881 16 1 -0.000001196 -0.000000008 0.000005356 17 1 -0.000004231 0.000000022 -0.000012425 18 8 -0.000206210 0.000004453 -0.000094056 19 8 -0.000206713 -0.000004293 -0.000094329 20 6 -0.000230646 0.000000304 -0.000120964 21 1 -0.000024570 -0.000001256 -0.000011175 22 6 -0.000230420 -0.000000117 -0.000120804 23 1 -0.000024519 0.000001243 -0.000011164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230646 RMS 0.000078809 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 = 0.009483947 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.08823 # 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 1.548315 -1.421094 0.624399 2 1 0 1.551432 -2.509746 0.606726 3 6 0 0.872664 -0.731196 1.555120 4 6 0 0.873104 0.730668 1.555650 5 6 0 1.548710 1.420833 0.625094 6 1 0 1.552458 2.509496 0.608195 7 6 0 2.351858 -0.771504 -0.462547 8 1 0 1.980698 -1.137370 -1.442495 9 1 0 3.399321 -1.133934 -0.387050 10 6 0 2.351036 0.771552 -0.462937 11 1 0 1.977578 1.136563 -1.442348 12 1 0 3.398254 1.135098 -0.389657 13 1 0 0.298879 -1.225787 2.335688 14 1 0 0.300028 1.225035 2.336880 15 6 0 -2.501258 0.000041 0.344098 16 1 0 -3.595504 -0.000010 0.269597 17 1 0 -2.074638 0.000002 1.356242 18 8 0 -1.992876 -1.166761 -0.368032 19 8 0 -1.992991 1.166978 -0.367889 20 6 0 -1.174693 0.672939 -1.395525 21 1 0 -0.717054 1.449907 -1.966523 22 6 0 -1.174616 -0.672518 -1.395599 23 1 0 -0.716847 -1.449368 -1.966654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088800 0.000000 3 C 1.341159 2.126833 0.000000 4 C 2.439922 3.443961 1.461864 0.000000 5 C 2.841928 3.930623 2.439921 1.341159 0.000000 6 H 3.930626 5.019242 3.443961 2.126834 1.088800 7 C 1.499699 2.192147 2.502123 2.918279 2.575724 8 H 2.130611 2.503397 3.221555 3.702054 3.317520 9 H 2.128781 2.509012 3.212198 3.692234 3.313009 10 C 2.575724 3.542663 2.918285 2.502129 1.499701 11 H 3.316220 4.204268 3.700563 3.220653 2.130505 12 H 3.314317 4.205760 3.693753 3.213124 2.128890 13 H 2.127850 2.491334 1.087720 2.183096 3.390104 14 H 3.390105 4.302097 2.183094 1.087720 2.127852 15 C 4.300841 4.774128 3.658501 3.658960 4.301145 16 H 5.348293 5.736146 4.706562 4.707046 5.348655 17 H 3.959911 4.473141 3.043155 3.043487 3.960049 18 O 3.686413 3.913551 3.478441 3.938862 4.497197 19 O 4.497066 5.199145 3.938655 3.479205 3.687018 20 C 3.984952 4.644378 3.856108 3.592525 3.472632 21 H 4.481900 5.238940 4.436934 3.930854 3.442530 22 C 3.472047 3.849162 3.591872 3.856418 3.985201 23 H 3.441702 3.590512 3.930039 4.437017 4.481960 6 7 8 9 10 6 H 0.000000 7 C 3.542667 0.000000 8 H 4.205752 1.109917 0.000000 9 H 4.204283 1.110961 1.768182 0.000000 10 C 2.192145 1.543056 2.177307 2.176128 0.000000 11 H 2.504076 2.177341 2.273934 2.879264 1.109932 12 H 2.508314 2.176095 2.877854 2.269033 1.110946 13 H 4.302096 3.500173 4.136544 4.127284 4.004124 14 H 2.491339 4.004118 4.763327 4.752908 3.500179 15 C 4.774906 4.979828 4.957172 6.052876 4.979085 16 H 5.737053 6.041717 5.942969 7.116497 6.040964 17 H 4.473584 4.847378 5.056906 5.855689 4.846781 18 O 5.199739 4.363700 4.116386 5.392331 4.757693 19 O 3.914754 4.758611 4.717521 5.862728 4.363022 20 C 3.850349 3.923445 3.638120 5.020300 3.648316 21 H 3.592017 4.076130 3.774451 5.110334 3.483406 22 C 4.645141 3.649164 3.189717 4.706482 3.922425 23 H 5.239484 3.484076 2.765653 4.420122 4.074991 11 12 13 14 15 11 H 0.000000 12 H 1.768186 0.000000 13 H 4.761541 4.754724 0.000000 14 H 4.135766 4.128086 2.450823 0.000000 15 C 4.954093 6.052354 3.648267 3.649520 0.000000 16 H 5.939848 7.115879 4.575749 4.577069 1.096779 17 H 5.054140 5.855694 2.845251 2.846295 1.098381 18 O 4.714230 5.862023 3.544817 4.277225 1.458427 19 O 4.113490 5.391383 4.276368 3.546418 1.458425 20 C 3.186526 4.705019 4.438302 4.050982 2.288855 21 H 2.762967 4.418300 5.167250 4.427674 3.259519 22 C 3.634733 5.019017 4.049666 4.439220 2.288855 23 H 3.771188 5.108859 4.426266 5.167869 3.259522 16 17 18 19 20 16 H 0.000000 17 H 1.869180 0.000000 18 O 2.082377 2.083542 0.000000 19 O 2.082378 2.083538 2.333740 0.000000 20 C 3.014269 2.972368 2.260456 1.403468 0.000000 21 H 3.922749 3.871179 3.321122 2.064871 1.067310 22 C 3.014272 2.972365 1.403467 2.260458 1.345457 23 H 3.922770 3.871164 2.064875 3.321124 2.244994 21 22 23 21 H 0.000000 22 C 2.244996 0.000000 23 H 2.899276 1.067311 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412619 0.7781856 0.7548801 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2159419314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 0.000001 -0.000027 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.561426816779E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 0.000130197 -0.000000343 0.000062492 2 1 0.000011153 0.000000039 0.000005421 3 6 0.000135745 -0.000000126 0.000067295 4 6 0.000138449 -0.000000063 0.000069310 5 6 0.000132752 0.000000153 0.000063954 6 1 0.000011694 -0.000000127 0.000005782 7 6 0.000116959 -0.000000120 0.000052994 8 1 0.000009691 -0.000000189 0.000005071 9 1 0.000009602 0.000000294 0.000003423 10 6 0.000111692 0.000000465 0.000049109 11 1 0.000008184 -0.000000583 0.000005547 12 1 0.000008463 0.000000149 0.000001865 13 1 0.000011942 -0.000000046 0.000005875 14 1 0.000012606 -0.000000032 0.000006226 15 6 -0.000077296 0.000000090 -0.000024617 16 1 0.000000407 -0.000000009 0.000004503 17 1 -0.000003869 0.000000031 -0.000011418 18 8 -0.000168568 0.000004596 -0.000077278 19 8 -0.000169338 -0.000004378 -0.000077693 20 6 -0.000194266 0.000000348 -0.000100219 21 1 -0.000021177 -0.000001371 -0.000008853 22 6 -0.000193915 -0.000000115 -0.000099942 23 1 -0.000021108 0.000001335 -0.000008848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194266 RMS 0.000065307 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 = 0.011416564 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.34613 # 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 1.557608 -1.421097 0.628849 2 1 0 1.560875 -2.509754 0.611258 3 6 0 0.882289 -0.731205 1.559809 4 6 0 0.883012 0.730654 1.560550 5 6 0 1.558249 1.420821 0.629734 6 1 0 1.562552 2.509491 0.613221 7 6 0 2.360456 -0.771507 -0.458591 8 1 0 1.988761 -1.137681 -1.438244 9 1 0 3.408054 -1.133616 -0.383593 10 6 0 2.359080 0.771545 -0.459385 11 1 0 1.983557 1.136106 -1.438209 12 1 0 3.406261 1.135539 -0.388143 13 1 0 0.308850 -1.225746 2.340657 14 1 0 0.310744 1.224965 2.342402 15 6 0 -2.506926 0.000049 0.342623 16 1 0 -3.601526 -0.000030 0.273573 17 1 0 -2.075206 0.000037 1.352623 18 8 0 -2.002037 -1.166751 -0.372029 19 8 0 -2.002205 1.166983 -0.371922 20 6 0 -1.188462 0.672953 -1.403139 21 1 0 -0.733501 1.449897 -1.976334 22 6 0 -1.188349 -0.672511 -1.403188 23 1 0 -0.733194 -1.449333 -1.976398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088803 0.000000 3 C 1.341154 2.126844 0.000000 4 C 2.439914 3.443965 1.461859 0.000000 5 C 2.841918 3.930618 2.439913 1.341154 0.000000 6 H 3.930622 5.019245 3.443965 2.126845 1.088804 7 C 1.499686 2.192124 2.502107 2.918263 2.575711 8 H 2.130515 2.503224 3.221463 3.702178 3.317801 9 H 2.128811 2.509094 3.212202 3.692023 3.312667 10 C 2.575712 3.542644 2.918272 2.502116 1.499690 11 H 3.315638 4.203721 3.699696 3.219961 2.130337 12 H 3.314842 4.206235 3.694548 3.213740 2.128992 13 H 2.127873 2.491398 1.087716 2.183055 3.390069 14 H 3.390071 4.302070 2.183052 1.087716 2.127877 15 C 4.315324 4.787304 3.674650 3.675433 4.315863 16 H 5.363051 5.750054 4.721611 4.722424 5.363668 17 H 3.967469 4.479928 3.053591 3.054192 3.967769 18 O 3.706417 3.932537 3.498719 3.957084 4.513833 19 O 4.513532 5.213499 3.956640 3.499901 3.707368 20 C 4.006859 4.663289 3.877980 3.616322 3.498042 21 H 4.503196 5.257245 4.457834 3.954740 3.470526 22 C 3.497119 3.871910 3.615292 3.878550 4.007320 23 H 3.469277 3.617071 3.953511 4.458078 4.503378 6 7 8 9 10 6 H 0.000000 7 C 3.542651 0.000000 8 H 4.206189 1.109937 0.000000 9 H 4.203778 1.110950 1.768247 0.000000 10 C 2.192121 1.543053 2.177256 2.176174 0.000000 11 H 2.504355 2.177313 2.273793 2.879766 1.109963 12 H 2.507934 2.176119 2.877420 2.269161 1.110925 13 H 4.302069 3.500173 4.136418 4.127359 4.004104 14 H 2.491405 4.004096 4.763520 4.752608 3.500183 15 C 4.788651 4.992860 4.967607 6.066266 4.991637 16 H 5.751587 6.056110 5.956162 7.130995 6.054864 17 H 4.480776 4.852925 5.059562 5.862232 4.851957 18 O 5.214572 4.381216 4.130875 5.410205 4.773255 19 O 3.934504 4.774732 4.730362 5.879098 4.380048 20 C 3.873842 3.946321 3.657099 5.042928 3.672253 21 H 3.619446 4.100092 3.794181 5.134574 3.510748 22 C 4.664600 3.673702 3.211174 4.730657 3.944657 23 H 5.258218 3.511959 2.792091 4.448217 4.098265 11 12 13 14 15 11 H 0.000000 12 H 1.768255 0.000000 13 H 4.760548 4.755625 0.000000 14 H 4.135120 4.128692 2.450712 0.000000 15 C 4.962502 6.065405 3.663783 3.665898 0.000000 16 H 5.950979 7.129969 4.589799 4.592007 1.096775 17 H 5.054993 5.862262 2.857005 2.858824 1.098400 18 O 4.724918 5.877966 3.564035 4.293879 1.458445 19 O 4.126041 5.408581 4.292343 3.566602 1.458443 20 C 3.205845 4.728179 4.456793 4.072029 2.288850 21 H 2.787552 4.445087 5.184783 4.448879 3.259549 22 C 3.651481 5.040814 4.069895 4.458379 2.288851 23 H 3.788783 5.132173 4.446663 5.185914 3.259554 16 17 18 19 20 16 H 0.000000 17 H 1.869224 0.000000 18 O 2.082403 2.083548 0.000000 19 O 2.082405 2.083542 2.333734 0.000000 20 C 3.014490 2.972096 2.260442 1.403443 0.000000 21 H 3.923001 3.870946 3.321117 2.064894 1.067325 22 C 3.014495 2.972092 1.403441 2.260445 1.345464 23 H 3.923031 3.870924 2.064901 3.321120 2.244992 21 22 23 21 H 0.000000 22 C 2.244995 0.000000 23 H 2.899230 1.067327 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388373 0.7713012 0.7488511 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7272329544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= 0.000360 0.000000 0.000166 Rot= 1.000000 0.000002 -0.000025 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561797082771E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 0.000104725 -0.000000412 0.000049893 2 1 0.000008782 0.000000001 0.000004201 3 6 0.000107939 -0.000000145 0.000052803 4 6 0.000112559 -0.000000146 0.000056242 5 6 0.000109084 0.000000135 0.000052399 6 1 0.000009705 -0.000000158 0.000004819 7 6 0.000099761 0.000000117 0.000046171 8 1 0.000009113 -0.000000456 0.000004039 9 1 0.000008390 0.000000491 0.000003793 10 6 0.000090787 0.000000518 0.000039558 11 1 0.000006540 -0.000000856 0.000004855 12 1 0.000006447 0.000000262 0.000001141 13 1 0.000009187 -0.000000083 0.000004436 14 1 0.000010313 -0.000000047 0.000005040 15 6 -0.000060024 0.000000154 -0.000019597 16 1 0.000002137 -0.000000012 0.000003885 17 1 -0.000003454 0.000000055 -0.000010768 18 8 -0.000134962 0.000004942 -0.000062645 19 8 -0.000136199 -0.000004611 -0.000063350 20 6 -0.000162443 0.000000429 -0.000081943 21 1 -0.000018295 -0.000001549 -0.000006729 22 6 -0.000161909 -0.000000098 -0.000081510 23 1 -0.000018182 0.000001469 -0.000006732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162443 RMS 0.000053380 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 = 0.014430000 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 = 11.60402 # 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 1.015761 -1.352764 0.273797 2 1 0 0.872218 -2.428991 0.184198 3 6 0 0.636826 -0.698605 1.451415 4 6 0 0.636914 0.698074 1.451686 5 6 0 1.016262 1.352769 0.274546 6 1 0 0.872850 2.429041 0.185436 7 6 0 2.119514 -0.771332 -0.578466 8 1 0 2.060255 -1.156445 -1.613541 9 1 0 3.090698 -1.137762 -0.183399 10 6 0 2.119570 0.771450 -0.578322 11 1 0 2.059810 1.156734 -1.613310 12 1 0 3.090974 1.137764 -0.183695 13 1 0 0.187332 -1.252374 2.270420 14 1 0 0.187140 1.251510 2.270778 15 6 0 -2.365207 -0.000001 0.323663 16 1 0 -3.410827 -0.000141 -0.008832 17 1 0 -2.199392 0.000089 1.408952 18 8 0 -1.711168 -1.163798 -0.248576 19 8 0 -1.711458 1.163902 -0.248737 20 6 0 -0.572078 0.706849 -0.948535 21 1 0 -0.271944 1.407859 -1.706243 22 6 0 -0.571844 -0.706576 -0.948469 23 1 0 -0.272166 -1.407312 -1.706645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089448 0.000000 3 C 1.399393 2.157657 0.000000 4 C 2.395179 3.382370 1.396679 0.000000 5 C 2.705533 3.785580 2.395230 1.399353 0.000000 6 H 3.785536 4.858033 3.382393 2.157615 1.089436 7 C 1.510856 2.210257 2.514771 2.911834 2.540984 8 H 2.166000 2.502533 3.410238 3.854965 3.309221 9 H 2.135560 2.593078 2.981101 3.473450 3.273490 10 C 2.541021 3.518544 2.911945 2.514873 1.510829 11 H 3.308895 4.183160 3.854828 3.410161 2.165968 12 H 3.273918 4.216630 3.474000 2.981646 2.135565 13 H 2.163995 2.491148 1.086036 2.162567 3.384879 14 H 3.384787 4.285935 2.162526 1.086047 2.163940 15 C 3.641895 4.049737 3.282084 3.282145 3.642353 16 H 4.637256 4.927580 4.359319 4.359452 4.637864 17 H 3.668242 4.103077 2.921320 2.921240 3.668386 18 O 2.782934 2.908933 2.935890 3.445423 3.747751 19 O 3.747582 4.446538 3.445850 2.936543 2.783874 20 C 2.873558 3.633534 3.032575 2.687527 2.106173 21 H 3.633150 4.427674 3.903057 3.361894 2.363479 22 C 2.105228 2.516936 2.687078 3.032306 2.873803 23 H 2.363024 2.434899 3.361826 3.903092 3.633622 6 7 8 9 10 6 H 0.000000 7 C 3.518538 0.000000 8 H 4.183534 1.105985 0.000000 9 H 4.216275 1.110651 1.762800 0.000000 10 C 2.210259 1.542783 2.189058 2.178105 0.000000 11 H 2.502624 2.189042 2.313178 2.893455 1.105990 12 H 2.593015 2.178125 2.893135 2.275526 1.110649 13 H 4.286014 3.475757 4.313027 3.803143 3.993087 14 H 2.491070 3.993013 4.939103 4.490239 3.475933 15 C 4.050231 4.639129 4.967378 5.596295 4.639175 16 H 4.928342 5.612833 5.817634 6.602611 5.612929 17 H 4.103106 4.816418 5.349545 5.640509 4.816399 18 O 4.446798 3.864839 4.010837 4.802378 4.304471 19 O 2.909937 4.304672 4.633845 5.325657 3.865155 20 C 2.517867 3.092999 3.292913 4.171804 2.717757 21 H 2.435532 3.426343 3.467477 4.484038 2.719662 22 C 3.633865 2.717445 2.751845 3.766360 3.092779 23 H 4.428164 2.719815 2.347720 3.701592 3.426444 11 12 13 14 15 11 H 0.000000 12 H 1.762798 0.000000 13 H 4.938960 4.490721 0.000000 14 H 4.313004 3.803896 2.503884 0.000000 15 C 4.966959 5.596592 3.445832 3.445579 0.000000 16 H 5.817265 6.602940 4.439575 4.439439 1.097211 17 H 5.349084 5.640816 2.829707 2.829194 1.097883 18 O 4.633318 5.325595 3.155549 3.972962 1.452463 19 O 4.010557 4.802943 3.973656 3.155995 1.452481 20 C 2.751573 3.766778 3.844077 3.352170 2.309424 21 H 2.347078 3.701394 4.806415 4.006482 3.237954 22 C 3.292345 4.171655 3.351939 3.843658 2.309485 23 H 3.467153 4.484138 4.006519 4.806266 3.237824 16 17 18 19 20 16 H 0.000000 17 H 1.864855 0.000000 18 O 2.073744 2.083362 0.000000 19 O 2.073742 2.083380 2.327700 0.000000 20 C 3.072681 2.950493 2.299301 1.413082 0.000000 21 H 3.836177 3.924451 3.287792 2.063017 1.074996 22 C 3.072750 2.950546 1.413139 2.299354 1.413424 23 H 3.835870 3.924529 2.063006 3.287583 2.265911 21 22 23 21 H 0.000000 22 C 2.266053 0.000000 23 H 2.815171 1.075021 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574276 1.0844271 0.9968103 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3001573117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= -0.012764 0.000002 -0.007451 Rot= 0.999999 -0.000010 0.001650 0.000004 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) = -0.736589118577E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-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=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-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=1.87D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.85D-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 -0.010127616 0.002756683 -0.011313578 2 1 -0.000010885 0.000073911 0.000068002 3 6 -0.001373123 0.005082985 0.003346056 4 6 -0.001371469 -0.005073994 0.003332052 5 6 -0.010136047 -0.002744942 -0.011300133 6 1 -0.000015477 -0.000079320 0.000058530 7 6 0.000695634 -0.000111634 0.000133309 8 1 0.000224648 0.000031577 -0.000025013 9 1 -0.000088505 -0.000050737 0.000177387 10 6 0.000688592 0.000109661 0.000141857 11 1 0.000226236 -0.000028237 -0.000024309 12 1 -0.000088044 0.000048913 0.000178171 13 1 0.000790913 -0.000160059 0.000276215 14 1 0.000804657 0.000162281 0.000283609 15 6 0.000657873 -0.000004128 -0.000319514 16 1 0.000063337 -0.000000165 -0.000045604 17 1 0.000006960 0.000001036 -0.000018042 18 8 -0.000042558 0.000486405 -0.000688389 19 8 -0.000010157 -0.000492634 -0.000688573 20 6 0.010702965 0.007289074 0.009127286 21 1 -0.001152013 -0.000730654 -0.000901930 22 6 0.010703462 -0.007293172 0.009111785 23 1 -0.001149384 0.000727149 -0.000909174 ------------------------------------------------------------------- Cartesian Forces: Max 0.011313578 RMS 0.003929786 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 = 0.000014830 at pt 46 Maximum DWI gradient std dev = 0.025483665 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 0.25789 # 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 1.003817 -1.349452 0.260704 2 1 0 0.872400 -2.428513 0.185315 3 6 0 0.635276 -0.692741 1.455187 4 6 0 0.635370 0.692220 1.455454 5 6 0 1.004309 1.349468 0.261457 6 1 0 0.872969 2.428541 0.186462 7 6 0 2.120386 -0.771463 -0.578288 8 1 0 2.063390 -1.155916 -1.614079 9 1 0 3.089673 -1.138500 -0.181067 10 6 0 2.120436 0.771579 -0.578135 11 1 0 2.062965 1.156233 -1.613832 12 1 0 3.089947 1.138486 -0.181340 13 1 0 0.198327 -1.255079 2.274918 14 1 0 0.198288 1.254239 2.275351 15 6 0 -2.364408 -0.000004 0.323282 16 1 0 -3.410008 -0.000138 -0.009467 17 1 0 -2.199298 0.000096 1.408711 18 8 0 -1.711248 -1.163383 -0.249177 19 8 0 -1.711515 1.163482 -0.249334 20 6 0 -0.559622 0.715003 -0.937678 21 1 0 -0.287367 1.400114 -1.721781 22 6 0 -0.559389 -0.714741 -0.937631 23 1 0 -0.287594 -1.399560 -1.722207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089645 0.000000 3 C 1.412048 2.163725 0.000000 4 C 2.394076 3.377633 1.384961 0.000000 5 C 2.698920 3.781050 2.394117 1.411992 0.000000 6 H 3.780986 4.857054 3.377656 2.163701 1.089620 7 C 1.511524 2.210514 2.519280 2.912687 2.539517 8 H 2.162166 2.505150 3.416787 3.857056 3.303973 9 H 2.142536 2.591268 2.983302 3.471792 3.276363 10 C 2.539540 3.518670 2.912788 2.519366 1.511492 11 H 3.303655 4.183871 3.856926 3.416702 2.162128 12 H 3.276763 4.216092 3.472323 2.983823 2.142538 13 H 2.171353 2.489530 1.085867 2.157429 3.389292 14 H 3.389231 4.287813 2.157397 1.085881 2.171292 15 C 3.629030 4.048903 3.280121 3.280191 3.629484 16 H 4.623363 4.926861 4.357663 4.357801 4.623963 17 H 3.660484 4.102459 2.918389 2.918314 3.660614 18 O 2.768786 2.909394 2.938118 3.443202 3.734892 19 O 3.734702 4.446118 3.443600 2.938750 2.769693 20 C 2.853495 3.632285 3.022471 2.674996 2.070351 21 H 3.627328 4.431755 3.914644 3.383397 2.367324 22 C 2.069415 2.499609 2.674563 3.022225 2.853756 23 H 2.366894 2.458246 3.383359 3.914707 3.627822 6 7 8 9 10 6 H 0.000000 7 C 3.518653 0.000000 8 H 4.184182 1.106307 0.000000 9 H 4.215760 1.109963 1.762692 0.000000 10 C 2.210498 1.543043 2.188989 2.178414 0.000000 11 H 2.505178 2.188987 2.312149 2.893570 1.106314 12 H 2.591237 2.178422 2.893240 2.276986 1.109963 13 H 4.287871 3.474043 4.314231 3.795436 3.992713 14 H 2.489505 3.992642 4.941166 4.485454 3.474190 15 C 4.049341 4.639111 4.969396 5.594420 4.639151 16 H 4.927551 5.612820 5.819681 6.600846 5.612908 17 H 4.102445 4.816964 5.352021 5.638884 4.816933 18 O 4.446333 3.865661 4.013840 4.801469 4.305125 19 O 2.910301 4.305309 4.635951 5.324959 3.865947 20 C 2.500444 3.085642 3.292120 4.162366 2.704660 21 H 2.458746 3.438109 3.474327 4.496972 2.738703 22 C 3.632555 2.704356 2.744301 3.750682 3.085426 23 H 4.432187 2.738873 2.366047 3.721451 3.438220 11 12 13 14 15 11 H 0.000000 12 H 1.762680 0.000000 13 H 4.941020 4.485958 0.000000 14 H 4.314206 3.796106 2.509319 0.000000 15 C 4.968996 5.594711 3.457124 3.457037 0.000000 16 H 5.819331 6.601168 4.451221 4.451253 1.097270 17 H 5.351570 5.639176 2.841547 2.841189 1.097915 18 O 4.635471 5.324911 3.166377 3.983022 1.451819 19 O 4.013552 4.802008 3.983564 3.166957 1.451846 20 C 2.744054 3.751099 3.844019 3.344960 2.314845 21 H 2.365415 3.721244 4.822815 4.029169 3.233684 22 C 3.291585 4.162221 3.344633 3.843724 2.314917 23 H 3.474040 4.497080 4.029144 4.822780 3.233565 16 17 18 19 20 16 H 0.000000 17 H 1.864684 0.000000 18 O 2.072772 2.083379 0.000000 19 O 2.072782 2.083389 2.326865 0.000000 20 C 3.081834 2.950452 2.308378 1.414852 0.000000 21 H 3.826697 3.926259 3.281389 2.062109 1.076251 22 C 3.081910 2.950528 1.414930 2.308434 1.429744 23 H 3.826399 3.926360 2.062132 3.281172 2.271753 21 22 23 21 H 0.000000 22 C 2.271893 0.000000 23 H 2.799674 1.076294 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604306 1.0870494 0.9990022 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4154860987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.111987828132E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=8.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-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 -0.021196115 0.005916676 -0.022592174 2 1 0.000003444 0.000134924 0.000150163 3 6 -0.002612143 0.008976166 0.006237794 4 6 -0.002606535 -0.008969965 0.006238696 5 6 -0.021194196 -0.005898099 -0.022586380 6 1 -0.000000759 -0.000134999 0.000145787 7 6 0.001433554 -0.000199415 0.000260771 8 1 0.000490557 0.000087386 -0.000079355 9 1 -0.000189013 -0.000130195 0.000379274 10 6 0.001431332 0.000197722 0.000266588 11 1 0.000491722 -0.000086362 -0.000078730 12 1 -0.000188920 0.000129294 0.000380865 13 1 0.001685625 -0.000392304 0.000631541 14 1 0.001693135 0.000392707 0.000635135 15 6 0.001485686 -0.000001855 -0.000688568 16 1 0.000130440 0.000000337 -0.000097441 17 1 0.000017806 0.000000273 -0.000032325 18 8 -0.000065412 0.000991384 -0.001417748 19 8 -0.000042020 -0.000998675 -0.001414008 20 6 0.021895583 0.013998011 0.018823716 21 1 -0.002281817 -0.001351395 -0.001987913 22 6 0.021901611 -0.014014290 0.018811555 23 1 -0.002283565 0.001352674 -0.001987243 ------------------------------------------------------------------- Cartesian Forces: Max 0.022592174 RMS 0.007934288 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 = 0.000013084 at pt 13 Maximum DWI gradient std dev = 0.010873730 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.51574 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991503 -1.346037 0.247681 2 1 0 0.872451 -2.427816 0.186285 3 6 0 0.633793 -0.687715 1.458730 4 6 0 0.633889 0.687196 1.458998 5 6 0 0.991997 1.346064 0.248436 6 1 0 0.872996 2.427841 0.187409 7 6 0 2.121186 -0.771567 -0.578133 8 1 0 2.066820 -1.155283 -1.614654 9 1 0 3.088294 -1.139473 -0.178358 10 6 0 2.121235 0.771682 -0.577977 11 1 0 2.066401 1.155605 -1.614405 12 1 0 3.088569 1.139453 -0.178622 13 1 0 0.210044 -1.258016 2.279527 14 1 0 0.210043 1.257178 2.279982 15 6 0 -2.363514 -0.000005 0.322883 16 1 0 -3.409088 -0.000136 -0.010160 17 1 0 -2.199166 0.000098 1.408485 18 8 0 -1.711261 -1.162944 -0.249787 19 8 0 -1.711519 1.163040 -0.249942 20 6 0 -0.546995 0.722960 -0.926746 21 1 0 -0.302542 1.391509 -1.736126 22 6 0 -0.546759 -0.722707 -0.926705 23 1 0 -0.302779 -1.390948 -1.736545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090040 0.000000 3 C 1.424073 2.168876 0.000000 4 C 2.393577 3.373426 1.374911 0.000000 5 C 2.692101 3.776284 2.393612 1.424011 0.000000 6 H 3.776219 4.855656 3.373449 2.168860 1.090012 7 C 1.512669 2.210618 2.523526 2.913751 2.538237 8 H 2.158932 2.507836 3.423139 3.859450 3.298952 9 H 2.149584 2.588967 2.984748 3.470123 3.279406 10 C 2.538255 3.518572 2.913847 2.523609 1.512631 11 H 3.298634 4.184365 3.859321 3.423055 2.158888 12 H 3.279799 4.215417 3.470647 2.985262 2.149577 13 H 2.178721 2.487745 1.085593 2.153314 3.393819 14 H 3.393767 4.289701 2.153283 1.085607 2.178654 15 C 3.615743 4.047764 3.278253 3.278327 3.616199 16 H 4.609027 4.925830 4.356064 4.356204 4.609629 17 H 3.652385 4.101630 2.915693 2.915623 3.652514 18 O 2.754257 2.909575 2.940094 3.441321 3.721687 19 O 3.721481 4.445384 3.441706 2.940722 2.755155 20 C 2.833197 3.630572 3.012434 2.662243 2.034160 21 H 3.619972 4.434356 3.925175 3.403201 2.369891 22 C 2.033217 2.481995 2.661809 3.012198 2.833468 23 H 2.369459 2.480632 3.403159 3.925242 3.620474 6 7 8 9 10 6 H 0.000000 7 C 3.518557 0.000000 8 H 4.184665 1.106603 0.000000 9 H 4.215098 1.109266 1.762556 0.000000 10 C 2.210606 1.543250 2.188803 2.178855 0.000000 11 H 2.507854 2.188802 2.310888 2.893765 1.106610 12 H 2.588954 2.178862 2.893437 2.278926 1.109268 13 H 4.289755 3.472076 4.315416 3.786763 3.992199 14 H 2.487734 3.992130 4.943257 4.480145 3.472218 15 C 4.048183 4.638930 4.971577 5.592123 4.638968 16 H 4.926495 5.612631 5.821884 6.598663 5.612717 17 H 4.101603 4.817423 5.354710 5.636836 4.817390 18 O 4.445589 3.866347 4.017066 4.800143 4.305638 19 O 2.910449 4.305815 4.638201 5.323992 3.866623 20 C 2.482807 3.078040 3.291359 4.152597 2.691369 21 H 2.481100 3.448812 3.480629 4.508910 2.756844 22 C 3.630827 2.691063 2.737004 3.734611 3.077825 23 H 4.434771 2.757019 2.384407 3.740396 3.448927 11 12 13 14 15 11 H 0.000000 12 H 1.762544 0.000000 13 H 4.943110 4.480654 0.000000 14 H 4.315396 3.787414 2.515194 0.000000 15 C 4.971184 5.592413 3.469041 3.468997 0.000000 16 H 5.821540 6.598984 4.463524 4.463597 1.097335 17 H 5.354263 5.637126 2.854095 2.853778 1.097971 18 O 4.637735 5.323952 3.177716 3.993511 1.451142 19 O 4.016777 4.800676 3.994012 3.178330 1.451172 20 C 2.736767 3.735034 3.844159 3.337904 2.320344 21 H 2.383769 3.740185 4.838201 4.050915 3.228535 22 C 3.290835 4.152454 3.337548 3.843896 2.320424 23 H 3.480355 4.509024 4.050863 4.838187 3.228405 16 17 18 19 20 16 H 0.000000 17 H 1.864528 0.000000 18 O 2.071753 2.083406 0.000000 19 O 2.071766 2.083414 2.325985 0.000000 20 C 3.091048 2.950509 2.317418 1.416987 0.000000 21 H 3.816578 3.927058 3.273977 2.060621 1.077873 22 C 3.091131 2.950595 1.417072 2.317481 1.445668 23 H 3.816270 3.927150 2.060645 3.273743 2.276846 21 22 23 21 H 0.000000 22 C 2.276997 0.000000 23 H 2.782458 1.077921 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9634587 1.0897685 1.0012240 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5418665556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.173228275000E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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=7.97D-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=4.90D-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=9.72D-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 -0.030323026 0.008587407 -0.030993362 2 1 -0.000029757 0.000206572 0.000164848 3 6 -0.003410623 0.010452298 0.007905009 4 6 -0.003404143 -0.010447835 0.007908116 5 6 -0.030319651 -0.008563245 -0.030988559 6 1 -0.000033944 -0.000206840 0.000161087 7 6 0.001779625 -0.000215590 0.000289951 8 1 0.000747633 0.000141187 -0.000125192 9 1 -0.000339863 -0.000227662 0.000612134 10 6 0.001779338 0.000213830 0.000294674 11 1 0.000748785 -0.000140578 -0.000124942 12 1 -0.000339451 0.000226774 0.000613650 13 1 0.002457605 -0.000604723 0.000904062 14 1 0.002463396 0.000604854 0.000907792 15 6 0.002319823 -0.000001192 -0.001006854 16 1 0.000198408 0.000000350 -0.000147608 17 1 0.000030204 0.000000154 -0.000044934 18 8 0.000136257 0.001447529 -0.001981605 19 8 0.000158187 -0.001455930 -0.001978638 20 6 0.030723439 0.018552008 0.026401388 21 1 -0.003034642 -0.001938187 -0.002580453 22 6 0.030728738 -0.018570559 0.026387537 23 1 -0.003036337 0.001939376 -0.002578101 ------------------------------------------------------------------- Cartesian Forces: Max 0.030993362 RMS 0.010984339 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 = 0.000017667 at pt 28 Maximum DWI gradient std dev = 0.006646239 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 0.77359 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978676 -1.342381 0.234812 2 1 0 0.872111 -2.426800 0.186888 3 6 0 0.632417 -0.683662 1.461869 4 6 0 0.632517 0.683144 1.462138 5 6 0 0.979171 1.342417 0.235568 6 1 0 0.872637 2.426824 0.187996 7 6 0 2.121857 -0.771641 -0.578030 8 1 0 2.070714 -1.154562 -1.615288 9 1 0 3.086366 -1.140728 -0.175032 10 6 0 2.121907 0.771755 -0.577872 11 1 0 2.070301 1.154886 -1.615038 12 1 0 3.086644 1.140704 -0.175289 13 1 0 0.222481 -1.261203 2.284141 14 1 0 0.222504 1.260365 2.284614 15 6 0 -2.362488 -0.000005 0.322453 16 1 0 -3.408043 -0.000135 -0.010926 17 1 0 -2.198998 0.000098 1.408255 18 8 0 -1.711166 -1.162476 -0.250408 19 8 0 -1.711419 1.162569 -0.250563 20 6 0 -0.534126 0.730474 -0.915631 21 1 0 -0.317009 1.382097 -1.748844 22 6 0 -0.533889 -0.730228 -0.915596 23 1 0 -0.317253 -1.381532 -1.749250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090697 0.000000 3 C 1.435087 2.172915 0.000000 4 C 2.393513 3.369781 1.366806 0.000000 5 C 2.684798 3.771052 2.393542 1.435020 0.000000 6 H 3.770987 4.853625 3.369804 2.172905 1.090665 7 C 1.514371 2.210547 2.527322 2.914930 2.537108 8 H 2.156546 2.510593 3.429189 3.862140 3.294243 9 H 2.156616 2.586096 2.984999 3.468171 3.282510 10 C 2.537125 3.518182 2.915023 2.527405 1.514327 11 H 3.293923 4.184624 3.862010 3.429107 2.156496 12 H 3.282898 4.214548 3.468692 2.985510 2.156602 13 H 2.185903 2.485781 1.085234 2.150419 3.398245 14 H 3.398201 4.291577 2.150391 1.085247 2.185833 15 C 3.601810 4.046029 3.276449 3.276527 3.602268 16 H 4.594052 4.924181 4.354498 4.354642 4.594655 17 H 3.643738 4.100401 2.913299 2.913233 3.643868 18 O 2.739171 2.909135 2.941690 3.439764 3.707908 19 O 3.707691 4.444049 3.440139 2.942316 2.740063 20 C 2.812262 3.627869 3.002184 2.648977 1.997449 21 H 3.610605 4.434948 3.934138 3.420605 2.370559 22 C 1.996503 2.463873 2.648542 3.001956 2.812541 23 H 2.370120 2.501161 3.420552 3.934204 3.611110 6 7 8 9 10 6 H 0.000000 7 C 3.518170 0.000000 8 H 4.184919 1.106864 0.000000 9 H 4.214239 1.108562 1.762406 0.000000 10 C 2.210539 1.543396 2.188504 2.179461 0.000000 11 H 2.510608 2.188504 2.309448 2.894106 1.106872 12 H 2.586098 2.179467 2.893779 2.281432 1.108564 13 H 4.291628 3.469773 4.316582 3.776756 3.991473 14 H 2.485781 3.991406 4.945401 4.474015 3.469914 15 C 4.046433 4.638496 4.974045 5.589164 4.638535 16 H 4.924827 5.612185 5.824385 6.595849 5.612271 17 H 4.100363 4.817748 5.357750 5.634124 4.817715 18 O 4.444245 3.866802 4.020644 4.798174 4.305919 19 O 2.909986 4.306090 4.640700 5.322558 3.867073 20 C 2.464666 3.069947 3.290604 4.142203 2.677741 21 H 2.501612 3.457956 3.486215 4.519346 2.773446 22 C 3.628114 2.677435 2.730126 3.717955 3.069734 23 H 4.435350 2.773622 2.402467 3.757761 3.458073 11 12 13 14 15 11 H 0.000000 12 H 1.762394 0.000000 13 H 4.945252 4.474526 0.000000 14 H 4.316569 3.777398 2.521568 0.000000 15 C 4.973657 5.589455 3.481510 3.481494 0.000000 16 H 5.824045 6.596172 4.476420 4.476520 1.097418 17 H 5.357308 5.634412 2.867336 2.867045 1.098042 18 O 4.640245 5.322525 3.189464 4.004445 1.450423 19 O 4.020355 4.798703 4.004918 3.190101 1.450455 20 C 2.729897 3.718383 3.844187 3.330892 2.325803 21 H 2.401828 3.757552 4.852119 4.071201 3.222493 22 C 3.290088 4.142065 3.330518 3.843948 2.325890 23 H 3.485949 4.519462 4.071122 4.852114 3.222352 16 17 18 19 20 16 H 0.000000 17 H 1.864367 0.000000 18 O 2.070695 2.083440 0.000000 19 O 2.070710 2.083447 2.325046 0.000000 20 C 3.100270 2.950541 2.326200 1.419521 0.000000 21 H 3.805971 3.926713 3.265553 2.058499 1.079813 22 C 3.100358 2.950635 1.419611 2.326269 1.460702 23 H 3.805655 3.926793 2.058521 3.265304 2.280904 21 22 23 21 H 0.000000 22 C 2.281065 0.000000 23 H 2.763629 1.079864 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667722 1.0926850 1.0035503 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6915334412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.250401279708E-01 A.U. after 12 cycles NFock= 11 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=5.14D-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=6.14D-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=3.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037033902 0.010723318 -0.036077863 2 1 -0.000137965 0.000308695 0.000092347 3 6 -0.003729418 0.009911183 0.008206523 4 6 -0.003722157 -0.009907595 0.008212103 5 6 -0.037034275 -0.010697730 -0.036077012 6 1 -0.000142195 -0.000308847 0.000088797 7 6 0.001673390 -0.000168046 0.000202148 8 1 0.000989839 0.000179695 -0.000156184 9 1 -0.000536866 -0.000331781 0.000874487 10 6 0.001674912 0.000166420 0.000206094 11 1 0.000991048 -0.000179353 -0.000156232 12 1 -0.000536142 0.000330828 0.000875938 13 1 0.003050906 -0.000770831 0.001062593 14 1 0.003055883 0.000770568 0.001066280 15 6 0.003108874 -0.000000490 -0.001268624 16 1 0.000263757 0.000000335 -0.000190675 17 1 0.000044686 0.000000069 -0.000055107 18 8 0.000612332 0.001816353 -0.002363550 19 8 0.000633003 -0.001825763 -0.002361056 20 6 0.036732739 0.020574785 0.031586975 21 1 -0.003344787 -0.002414522 -0.002670240 22 6 0.036732070 -0.020592501 0.031568752 23 1 -0.003345730 0.002415211 -0.002666495 ------------------------------------------------------------------- Cartesian Forces: Max 0.037034275 RMS 0.012957875 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 = 0.000015460 at pt 45 Maximum DWI gradient std dev = 0.004612119 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.03143 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965363 -1.338482 0.222128 2 1 0 0.871244 -2.425433 0.186998 3 6 0 0.631153 -0.680482 1.464570 4 6 0 0.631255 0.679966 1.464841 5 6 0 0.965857 1.338528 0.222883 6 1 0 0.871752 2.425456 0.188091 7 6 0 2.122355 -0.771683 -0.577983 8 1 0 2.075117 -1.153803 -1.615950 9 1 0 3.083799 -1.142255 -0.170982 10 6 0 2.122405 0.771797 -0.577824 11 1 0 2.074709 1.154129 -1.615702 12 1 0 3.084081 1.142228 -0.171233 13 1 0 0.235598 -1.264606 2.288667 14 1 0 0.235639 1.263767 2.289155 15 6 0 -2.361320 -0.000005 0.321990 16 1 0 -3.406859 -0.000133 -0.011765 17 1 0 -2.198785 0.000098 1.408017 18 8 0 -1.710932 -1.161978 -0.251037 19 8 0 -1.711179 1.162069 -0.251191 20 6 0 -0.521065 0.737484 -0.904342 21 1 0 -0.330391 1.372018 -1.759686 22 6 0 -0.520829 -0.737243 -0.904314 23 1 0 -0.330638 -1.371452 -1.760075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091583 0.000000 3 C 1.445103 2.175933 0.000000 4 C 2.393763 3.366598 1.360449 0.000000 5 C 2.677010 3.765320 2.393786 1.445033 0.000000 6 H 3.765256 4.850889 3.366621 2.175928 1.091549 7 C 1.516597 2.210286 2.530617 2.916127 2.536112 8 H 2.155039 2.513359 3.434919 3.865065 3.289906 9 H 2.163518 2.582653 2.983913 3.465744 3.285589 10 C 2.536129 3.517476 2.916217 2.530700 1.516549 11 H 3.289586 4.184652 3.864935 3.434841 2.154982 12 H 3.285973 4.213452 3.466263 2.984423 2.163500 13 H 2.192852 2.483662 1.084805 2.148627 3.402506 14 H 3.402470 4.293396 2.148599 1.084817 2.192780 15 C 3.587243 4.043561 3.274665 3.274748 3.587701 16 H 4.578451 4.921763 4.352928 4.353075 4.579052 17 H 3.634552 4.098679 2.911175 2.911113 3.634680 18 O 2.723527 2.907890 2.942874 3.438435 3.693553 19 O 3.693328 4.441969 3.438801 2.943499 2.724410 20 C 2.790706 3.624029 2.991651 2.635180 1.960312 21 H 3.599081 4.433299 3.941212 3.435298 2.368958 22 C 1.959369 2.445161 2.634747 2.991433 2.790992 23 H 2.368508 2.519224 3.435231 3.941273 3.599584 6 7 8 9 10 6 H 0.000000 7 C 3.517467 0.000000 8 H 4.184943 1.107079 0.000000 9 H 4.213152 1.107858 1.762245 0.000000 10 C 2.210282 1.543481 2.188123 2.180229 0.000000 11 H 2.513373 2.188123 2.307933 2.894626 1.107087 12 H 2.582670 2.180234 2.894301 2.284483 1.107860 13 H 4.293445 3.467060 4.317655 3.765248 3.990458 14 H 2.483672 3.990393 4.947542 4.466904 3.467202 15 C 4.043952 4.637756 4.976830 5.585434 4.637794 16 H 4.922392 5.611426 5.827215 6.592301 5.611512 17 H 4.098631 4.817893 5.361167 5.630623 4.817860 18 O 4.442159 3.866952 4.024578 4.795440 4.305898 19 O 2.908720 4.306063 4.643477 5.320542 3.867218 20 C 2.445935 3.061333 3.289911 4.131135 2.663780 21 H 2.519666 3.465234 3.490975 4.527941 2.788059 22 C 3.624265 2.663475 2.723763 3.700697 3.061125 23 H 4.433689 2.788231 2.419876 3.773079 3.465350 11 12 13 14 15 11 H 0.000000 12 H 1.762232 0.000000 13 H 4.947394 4.467417 0.000000 14 H 4.317650 3.765886 2.528374 0.000000 15 C 4.976447 5.585727 3.494427 3.494432 0.000000 16 H 5.826879 6.592626 4.489807 4.489930 1.097517 17 H 5.360729 5.630912 2.881188 2.880918 1.098122 18 O 4.643031 5.320515 3.201501 4.015714 1.449670 19 O 4.024289 4.795968 4.016164 3.202156 1.449702 20 C 2.723539 3.701126 3.843983 3.323852 2.331162 21 H 2.419238 3.772878 4.864288 4.089648 3.215664 22 C 3.289404 4.131004 3.323465 3.843765 2.331254 23 H 3.490715 4.528057 4.089541 4.864289 3.215514 16 17 18 19 20 16 H 0.000000 17 H 1.864194 0.000000 18 O 2.069614 2.083478 0.000000 19 O 2.069630 2.083484 2.324047 0.000000 20 C 3.109434 2.950506 2.334641 1.422410 0.000000 21 H 3.795087 3.925227 3.256233 2.055775 1.081945 22 C 3.109525 2.950607 1.422503 2.334714 1.474727 23 H 3.794765 3.925294 2.055794 3.255972 2.283889 21 22 23 21 H 0.000000 22 C 2.284057 0.000000 23 H 2.743470 1.081998 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9704554 1.0958300 1.0060080 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8692339375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.337336098170E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=3.55D-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=5.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.26D-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=3.44D-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 -0.041690246 0.012354873 -0.038684942 2 1 -0.000300848 0.000422599 -0.000041049 3 6 -0.003724478 0.008410896 0.007603768 4 6 -0.003716419 -0.008407750 0.007611705 5 6 -0.041698337 -0.012330794 -0.038690690 6 1 -0.000305123 -0.000422649 -0.000044504 7 6 0.001221331 -0.000088729 0.000053767 8 1 0.001209058 0.000197762 -0.000171015 9 1 -0.000758027 -0.000428193 0.001147921 10 6 0.001224389 0.000087344 0.000057090 11 1 0.001210406 -0.000197633 -0.000171323 12 1 -0.000757071 0.000427185 0.001149398 13 1 0.003488699 -0.000890679 0.001124960 14 1 0.003493200 0.000890115 0.001128593 15 6 0.003833040 0.000000257 -0.001477211 16 1 0.000324386 0.000000344 -0.000226520 17 1 0.000061190 -0.000000017 -0.000063412 18 8 0.001302228 0.002102313 -0.002597158 19 8 0.001321732 -0.002112541 -0.002594656 20 6 0.040442994 0.020805119 0.034883587 21 1 -0.003307471 -0.002754173 -0.002431210 22 6 0.040432865 -0.020819816 0.034859467 23 1 -0.003307499 0.002754170 -0.002426568 ------------------------------------------------------------------- Cartesian Forces: Max 0.041698337 RMS 0.014121453 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 = 0.003375270 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.28928 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951613 -1.334365 0.209643 2 1 0 0.869746 -2.423708 0.186533 3 6 0 0.629998 -0.678035 1.466830 4 6 0 0.630102 0.677519 1.467104 5 6 0 0.952102 1.334417 0.210396 6 1 0 0.870239 2.423731 0.187613 7 6 0 2.122640 -0.771697 -0.577989 8 1 0 2.080043 -1.153060 -1.616606 9 1 0 3.080532 -1.144030 -0.166136 10 6 0 2.122691 0.771810 -0.577829 11 1 0 2.079640 1.153386 -1.616359 12 1 0 3.080817 1.143999 -0.166382 13 1 0 0.249370 -1.268188 2.293020 14 1 0 0.249428 1.267346 2.293522 15 6 0 -2.360000 -0.000005 0.321495 16 1 0 -3.405524 -0.000132 -0.012678 17 1 0 -2.198519 0.000098 1.407765 18 8 0 -1.710529 -1.161450 -0.251671 19 8 0 -1.710771 1.161538 -0.251824 20 6 0 -0.507872 0.743971 -0.892900 21 1 0 -0.342394 1.361443 -1.768561 22 6 0 -0.507641 -0.743734 -0.892881 23 1 0 -0.342639 -1.360877 -1.768931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092659 0.000000 3 C 1.454209 2.178076 0.000000 4 C 2.394213 3.363763 1.355554 0.000000 5 C 2.668782 3.759103 2.394231 1.454137 0.000000 6 H 3.759041 4.847439 3.363787 2.178076 1.092623 7 C 1.519297 2.209837 2.533385 2.917242 2.535237 8 H 2.154394 2.516083 3.440328 3.868154 3.285990 9 H 2.170192 2.578667 2.981417 3.462676 3.288570 10 C 2.535254 3.516455 2.917330 2.533469 1.519245 11 H 3.285671 4.184479 3.868025 3.440255 2.154332 12 H 3.288950 4.212116 3.463193 2.981926 2.170172 13 H 2.199542 2.481408 1.084319 2.147759 3.406569 14 H 3.406540 4.295123 2.147733 1.084331 2.199469 15 C 3.572087 4.040274 3.272859 3.272945 3.572541 16 H 4.562264 4.918470 4.351314 4.351465 4.562860 17 H 3.624861 4.096401 2.909272 2.909213 3.624985 18 O 2.707343 2.905708 2.943637 3.437230 3.678650 19 O 3.678420 4.439056 3.437587 2.944262 2.708215 20 C 2.768605 3.619005 2.980801 2.620882 1.922866 21 H 3.585404 4.429339 3.946234 3.447177 2.364893 22 C 1.921933 2.425828 2.620453 2.980596 2.768896 23 H 2.364434 2.534429 3.447092 3.946290 3.585903 6 7 8 9 10 6 H 0.000000 7 C 3.516449 0.000000 8 H 4.184766 1.107239 0.000000 9 H 4.211823 1.107164 1.762079 0.000000 10 C 2.209837 1.543507 2.187693 2.181145 0.000000 11 H 2.516097 2.187693 2.306446 2.895350 1.107247 12 H 2.578697 2.181150 2.895027 2.288030 1.107167 13 H 4.295169 3.463862 4.318541 3.752112 3.989073 14 H 2.481427 3.989009 4.949608 4.458677 3.464005 15 C 4.040651 4.636662 4.979935 5.580857 4.636702 16 H 4.919083 5.610302 5.830376 6.587942 5.610389 17 H 4.096345 4.817811 5.364950 5.626240 4.817778 18 O 4.439240 3.866726 4.028840 4.791856 4.305514 19 O 2.906518 4.305673 4.646533 5.317854 3.866989 20 C 2.426580 3.052213 3.289343 4.119390 2.649511 21 H 2.534867 3.470466 3.494856 4.534488 2.800385 22 C 3.619234 2.649210 2.717984 3.682849 3.052013 23 H 4.429717 2.800549 2.436346 3.786036 3.470581 11 12 13 14 15 11 H 0.000000 12 H 1.762066 0.000000 13 H 4.949460 4.459192 0.000000 14 H 4.318545 3.752746 2.535534 0.000000 15 C 4.979558 5.581152 3.507708 3.507732 0.000000 16 H 5.830045 6.588269 4.503606 4.503747 1.097631 17 H 5.364517 5.626530 2.895581 2.895329 1.098207 18 O 4.646097 5.317835 3.213728 4.027218 1.448891 19 O 4.028553 4.792382 4.027649 3.214399 1.448922 20 C 2.717762 3.683278 3.843473 3.316732 2.336372 21 H 2.435714 3.785846 4.874585 4.106047 3.208209 22 C 3.288846 4.119268 3.316336 3.843275 2.336466 23 H 3.494600 4.534602 4.105912 4.874589 3.208051 16 17 18 19 20 16 H 0.000000 17 H 1.864007 0.000000 18 O 2.068523 2.083520 0.000000 19 O 2.068540 2.083525 2.322989 0.000000 20 C 3.118473 2.950372 2.342688 1.425591 0.000000 21 H 3.784148 3.922691 3.246188 2.052536 1.084175 22 C 3.118562 2.950479 1.425684 2.342763 1.487705 23 H 3.783823 3.922746 2.052552 3.245917 2.285851 21 22 23 21 H 0.000000 22 C 2.286021 0.000000 23 H 2.722319 1.084229 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745524 1.0992211 1.0086152 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0778380447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.429642249105E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=6.77D-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=2.54D-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 -0.044675582 0.013493935 -0.039611036 2 1 -0.000492745 0.000529757 -0.000205041 3 6 -0.003536465 0.006710706 0.006534110 4 6 -0.003527776 -0.006707755 0.006543743 5 6 -0.044694485 -0.013473561 -0.039625417 6 1 -0.000497066 -0.000529794 -0.000208459 7 6 0.000535537 -0.000001079 -0.000102248 8 1 0.001397674 0.000194847 -0.000169286 9 1 -0.000984494 -0.000507514 0.001414809 10 6 0.000539671 -0.000000025 -0.000099456 11 1 0.001399243 -0.000194901 -0.000169817 12 1 -0.000983429 0.000506489 0.001416426 13 1 0.003804292 -0.000969758 0.001115516 14 1 0.003808501 0.000968994 0.001119070 15 6 0.004482648 0.000000952 -0.001636222 16 1 0.000379924 0.000000376 -0.000256300 17 1 0.000079704 -0.000000108 -0.000070136 18 8 0.002135970 0.002317735 -0.002718288 19 8 0.002154798 -0.002328516 -0.002715478 20 6 0.042381611 0.019973086 0.036755593 21 1 -0.003034165 -0.002960800 -0.002020776 22 6 0.042360070 -0.019983205 0.036724534 23 1 -0.003033436 0.002960138 -0.002015839 ------------------------------------------------------------------- Cartesian Forces: Max 0.044694485 RMS 0.014711109 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 = 0.000008364 at pt 45 Maximum DWI gradient std dev = 0.002543512 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.54712 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937483 -1.330064 0.197364 2 1 0 0.867555 -2.421651 0.185457 3 6 0 0.628946 -0.676167 1.468665 4 6 0 0.629053 0.675653 1.468943 5 6 0 0.937964 1.330122 0.198111 6 1 0 0.868032 2.421673 0.186525 7 6 0 2.122680 -0.771683 -0.578041 8 1 0 2.085487 -1.152380 -1.617215 9 1 0 3.076520 -1.146019 -0.160450 10 6 0 2.122733 0.771796 -0.577880 11 1 0 2.085090 1.152706 -1.616970 12 1 0 3.076810 1.145984 -0.160689 13 1 0 0.263796 -1.271912 2.297135 14 1 0 0.263869 1.271067 2.297650 15 6 0 -2.358522 -0.000005 0.320969 16 1 0 -3.404026 -0.000130 -0.013671 17 1 0 -2.198187 0.000097 1.407497 18 8 0 -1.709930 -1.160892 -0.252308 19 8 0 -1.710168 1.160978 -0.252460 20 6 0 -0.494614 0.749944 -0.881334 21 1 0 -0.352825 1.350535 -1.775509 22 6 0 -0.494392 -0.749710 -0.881326 23 1 0 -0.353067 -1.349972 -1.775861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093889 0.000000 3 C 1.462526 2.179511 0.000000 4 C 2.394774 3.361176 1.351820 0.000000 5 C 2.660186 3.752454 2.394785 1.462453 0.000000 6 H 3.752395 4.843323 3.361199 2.179516 1.093850 7 C 1.522411 2.209222 2.535620 2.918192 2.534472 8 H 2.154573 2.518736 3.445425 3.871340 3.282535 9 H 2.176554 2.574182 2.977482 3.458830 3.291392 10 C 2.534490 3.515147 2.918278 2.535706 1.522355 11 H 3.282219 4.184156 3.871212 3.445357 2.154505 12 H 3.291768 4.210539 3.459345 2.977990 2.176535 13 H 2.205963 2.479034 1.083793 2.147632 3.410423 14 H 3.410401 4.296738 2.147607 1.083805 2.205891 15 C 3.556400 4.036125 3.270989 3.271079 3.556846 16 H 4.545543 4.914247 4.349622 4.349777 4.546131 17 H 3.614717 4.093534 2.907535 2.907480 3.614835 18 O 2.690654 2.902513 2.943985 3.436050 3.663246 19 O 3.663016 4.435274 3.436398 2.944609 2.691511 20 C 2.746074 3.612833 2.969626 2.606136 1.885229 21 H 3.569697 4.423133 3.949185 3.456301 2.358332 22 C 1.884316 2.405891 2.605716 2.969436 2.746366 23 H 2.357866 2.546603 3.456200 3.949236 3.570186 6 7 8 9 10 6 H 0.000000 7 C 3.515142 0.000000 8 H 4.184439 1.107338 0.000000 9 H 4.210253 1.106490 1.761918 0.000000 10 C 2.209227 1.543479 2.187250 2.182194 0.000000 11 H 2.518751 2.187249 2.305086 2.896294 1.107347 12 H 2.574226 2.182199 2.895974 2.292002 1.106493 13 H 4.296783 3.460103 4.319142 3.737244 3.987242 14 H 2.479063 3.987180 4.951521 4.449221 3.460248 15 C 4.036489 4.635178 4.983346 5.575374 4.635219 16 H 4.914844 5.608769 5.833848 6.582711 5.608857 17 H 4.093470 4.817458 5.369074 5.620906 4.817426 18 O 4.435452 3.866068 4.033390 4.787355 4.304717 19 O 2.903304 4.304870 4.649858 5.314422 3.866328 20 C 2.406617 3.042624 3.288963 4.106988 2.634970 21 H 2.547039 3.473596 3.497858 4.538899 2.810275 22 C 3.613055 2.634678 2.712831 3.664442 3.042434 23 H 4.423499 2.810430 2.451684 3.796475 3.473708 11 12 13 14 15 11 H 0.000000 12 H 1.761905 0.000000 13 H 4.951374 4.449737 0.000000 14 H 4.319156 3.737875 2.542979 0.000000 15 C 4.982975 5.575671 3.521297 3.521338 0.000000 16 H 5.833524 6.583041 4.517762 4.517921 1.097754 17 H 5.368648 5.621197 2.910469 2.910233 1.098294 18 O 4.649432 5.314409 3.226078 4.038885 1.448095 19 O 4.033106 4.787881 4.039298 3.226764 1.448125 20 C 2.712609 3.664866 3.842623 3.309502 2.341391 21 H 2.451062 3.796298 4.883020 4.120346 3.200312 22 C 3.288477 4.106878 3.309102 3.842445 2.341485 23 H 3.497606 4.539012 4.120184 4.883026 3.200150 16 17 18 19 20 16 H 0.000000 17 H 1.863805 0.000000 18 O 2.067433 2.083565 0.000000 19 O 2.067450 2.083570 2.321870 0.000000 20 C 3.127320 2.950116 2.350311 1.428987 0.000000 21 H 3.773354 3.919257 3.235605 2.048900 1.086445 22 C 3.127406 2.950227 1.429079 2.350385 1.499654 23 H 3.773028 3.919302 2.048913 3.235327 2.286889 21 22 23 21 H 0.000000 22 C 2.287058 0.000000 23 H 2.700507 1.086500 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9790732 1.1028667 1.0113828 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3186513714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.524191513016E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-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=4.58D-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 -0.046252505 0.014151595 -0.039350551 2 1 -0.000693058 0.000617681 -0.000375501 3 6 -0.003249048 0.005166566 0.005271926 4 6 -0.003240050 -0.005163687 0.005282358 5 6 -0.046284611 -0.014136666 -0.039375080 6 1 -0.000697450 -0.000617805 -0.000378929 7 6 -0.000295740 0.000081519 -0.000233403 8 1 0.001550658 0.000173256 -0.000151704 9 1 -0.001203076 -0.000564943 0.001662040 10 6 -0.000291122 -0.000082355 -0.000231090 11 1 0.001552527 -0.000173468 -0.000152422 12 1 -0.001202047 0.000563956 0.001663913 13 1 0.004022981 -0.001013996 0.001054257 14 1 0.004027016 0.001013123 0.001057665 15 6 0.005054359 0.000001588 -0.001750137 16 1 0.000430398 0.000000439 -0.000281154 17 1 0.000100143 -0.000000202 -0.000075574 18 8 0.003052766 0.002470833 -0.002753604 19 8 0.003071429 -0.002481825 -0.002750209 20 6 0.042906984 0.018544624 0.037497985 21 1 -0.002617349 -0.003050366 -0.001547355 22 6 0.042872971 -0.018549085 0.037459263 23 1 -0.002616174 0.003049218 -0.001542695 ------------------------------------------------------------------- Cartesian Forces: Max 0.046284611 RMS 0.014867585 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 = 0.002017432 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.80497 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923031 -1.325623 0.185292 2 1 0 0.864629 -2.419302 0.183767 3 6 0 0.627992 -0.674743 1.470100 4 6 0 0.628102 0.674230 1.470381 5 6 0 0.923500 1.325684 0.186029 6 1 0 0.865089 2.419324 0.184822 7 6 0 2.122448 -0.771646 -0.578127 8 1 0 2.091437 -1.151809 -1.617739 9 1 0 3.071728 -1.148181 -0.153887 10 6 0 2.122503 0.771759 -0.577965 11 1 0 2.091048 1.152133 -1.617497 12 1 0 3.072021 1.148142 -0.154119 13 1 0 0.278905 -1.275753 2.300963 14 1 0 0.278992 1.274905 2.301490 15 6 0 -2.356875 -0.000004 0.320414 16 1 0 -3.402349 -0.000129 -0.014750 17 1 0 -2.197776 0.000097 1.407212 18 8 0 -1.709111 -1.160305 -0.252945 19 8 0 -1.709345 1.160388 -0.253097 20 6 0 -0.481355 0.755429 -0.869671 21 1 0 -0.361589 1.339429 -1.780666 22 6 0 -0.481145 -0.755195 -0.869676 23 1 0 -0.361826 -1.338870 -1.781001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095239 0.000000 3 C 1.470178 2.180398 0.000000 4 C 2.395380 3.358759 1.348973 0.000000 5 C 2.651307 3.745450 2.395386 1.470106 0.000000 6 H 3.745395 4.838626 3.358781 2.180408 1.095199 7 C 1.525877 2.208475 2.537326 2.918905 2.533812 8 H 2.155529 2.521313 3.450219 3.874564 3.279577 9 H 2.182528 2.569250 2.972091 3.454090 3.293999 10 C 2.533832 3.513595 2.918990 2.537414 1.525820 11 H 3.279266 4.183755 3.874438 3.450158 2.155457 12 H 3.294369 4.208730 3.454602 2.972597 2.182513 13 H 2.212114 2.476550 1.083239 2.148078 3.414077 14 H 3.414063 4.298243 2.148055 1.083250 2.212045 15 C 3.540241 4.031100 3.269019 3.269113 3.540674 16 H 4.528340 4.909064 4.347819 4.347977 4.528914 17 H 3.604172 4.090065 2.905912 2.905861 3.604280 18 O 2.673491 2.898264 2.943927 3.434812 3.647394 19 O 3.647168 4.430618 3.435151 2.944552 2.674328 20 C 2.723237 3.605596 2.958137 2.591009 1.847515 21 H 3.552145 4.414823 3.950144 3.462842 2.349368 22 C 1.846634 2.385394 2.590601 2.957964 2.723527 23 H 2.348902 2.555746 3.462725 3.950191 3.552622 6 7 8 9 10 6 H 0.000000 7 C 3.513592 0.000000 8 H 4.184034 1.107375 0.000000 9 H 4.208452 1.105844 1.761773 0.000000 10 C 2.208484 1.543404 2.186826 2.183355 0.000000 11 H 2.521328 2.186824 2.303943 2.897469 1.107384 12 H 2.569305 2.183359 2.897154 2.296323 1.105846 13 H 4.298286 3.455710 4.319358 3.720541 3.984895 14 H 2.476588 3.984832 4.953206 4.438422 3.455857 15 C 4.031450 4.633265 4.987041 5.568932 4.633307 16 H 4.909644 5.606783 5.837604 6.576553 5.606871 17 H 4.089993 4.816792 5.373505 5.614556 4.816762 18 O 4.430789 3.864925 4.038181 4.781881 4.303461 19 O 2.899035 4.303608 4.653434 5.310178 3.865182 20 C 2.386088 3.032613 3.288833 4.093956 2.620197 21 H 2.556179 3.474647 3.500021 4.541175 2.817702 22 C 3.605812 2.619918 2.708336 3.645504 3.032435 23 H 4.415178 2.817848 2.465795 3.804360 3.474757 11 12 13 14 15 11 H 0.000000 12 H 1.761760 0.000000 13 H 4.953062 4.438940 0.000000 14 H 4.319383 3.721168 2.550659 0.000000 15 C 4.986676 5.569231 3.535173 3.535230 0.000000 16 H 5.837287 6.576884 4.532259 4.532433 1.097884 17 H 5.373087 5.614848 2.925839 2.925620 1.098381 18 O 4.653019 5.310171 3.238516 4.050672 1.447286 19 O 4.037901 4.782406 4.051067 3.239215 1.447315 20 C 2.708113 3.645918 3.841434 3.302158 2.346180 21 H 2.465184 3.804197 4.889693 4.132614 3.192144 22 C 3.288361 4.093862 3.301759 3.841277 2.346272 23 H 3.499775 4.541286 4.132427 4.889704 3.191979 16 17 18 19 20 16 H 0.000000 17 H 1.863591 0.000000 18 O 2.066349 2.083614 0.000000 19 O 2.066366 2.083618 2.320693 0.000000 20 C 3.135915 2.949716 2.357493 1.432521 0.000000 21 H 3.762857 3.915093 3.224657 2.044986 1.088720 22 C 3.135993 2.949831 1.432610 2.357563 1.510623 23 H 3.762533 3.915130 2.044998 3.224374 2.287115 21 22 23 21 H 0.000000 22 C 2.287279 0.000000 23 H 2.678299 1.088773 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840043 1.1067712 1.0143185 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5920354632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.618555459363E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 -0.046571828 0.014334859 -0.038164897 2 1 -0.000886056 0.000678331 -0.000534977 3 6 -0.002904157 0.003890460 0.003970962 4 6 -0.002895277 -0.003887615 0.003981217 5 6 -0.046618846 -0.014326777 -0.038200569 6 1 -0.000890568 -0.000678646 -0.000538460 7 6 -0.001205383 0.000152055 -0.000321881 8 1 0.001664701 0.000136404 -0.000119700 9 1 -0.001404276 -0.000598376 0.001879959 10 6 -0.001200965 -0.000152684 -0.000320040 11 1 0.001666936 -0.000136749 -0.000120562 12 1 -0.001403452 0.000597491 0.001882205 13 1 0.004160559 -0.001028455 0.000956474 14 1 0.004164491 0.001027559 0.000959636 15 6 0.005546899 0.000002192 -0.001823357 16 1 0.000475734 0.000000533 -0.000301807 17 1 0.000122293 -0.000000300 -0.000079925 18 8 0.003999835 0.002564880 -0.002720807 19 8 0.004018826 -0.002575705 -0.002716563 20 6 0.042230899 0.016776774 0.037268003 21 1 -0.002127818 -0.003041894 -0.001079992 22 6 0.042183995 -0.016774847 0.037221144 23 1 -0.002126542 0.003040508 -0.001076063 ------------------------------------------------------------------- Cartesian Forces: Max 0.046618846 RMS 0.014662512 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= -0.0010633223 Current lowest Hessian eigenvalue = 0.0005782375 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005586 at pt 67 Maximum DWI gradient std dev = 0.001685807 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.06283 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908307 -1.321087 0.173429 2 1 0 0.860934 -2.416718 0.181472 3 6 0 0.627131 -0.673653 1.471160 4 6 0 0.627243 0.673140 1.471443 5 6 0 0.908759 1.321150 0.174153 6 1 0 0.861376 2.416737 0.182513 7 6 0 2.121915 -0.771587 -0.578235 8 1 0 2.097890 -1.151388 -1.618134 9 1 0 3.066107 -1.150478 -0.146402 10 6 0 2.121970 0.771700 -0.578073 11 1 0 2.097510 1.151711 -1.617895 12 1 0 3.066402 1.150437 -0.146624 13 1 0 0.294767 -1.279698 2.304470 14 1 0 0.294869 1.278847 2.305009 15 6 0 -2.355044 -0.000003 0.319828 16 1 0 -3.400469 -0.000126 -0.015926 17 1 0 -2.197267 0.000095 1.406905 18 8 0 -1.708048 -1.159688 -0.253584 19 8 0 -1.708277 1.159768 -0.253735 20 6 0 -0.468157 0.760452 -0.857941 21 1 0 -0.368666 1.328211 -1.784217 22 6 0 -0.467964 -0.760217 -0.857962 23 1 0 -0.368898 -1.327657 -1.784539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096684 0.000000 3 C 1.477274 2.180879 0.000000 4 C 2.395993 3.356465 1.346793 0.000000 5 C 2.642237 3.738181 2.395992 1.477204 0.000000 6 H 3.738130 4.833455 3.356485 2.180892 1.096643 7 C 1.529638 2.207642 2.538501 2.919325 2.533255 8 H 2.157221 2.523826 3.454721 3.877781 3.277158 9 H 2.188035 2.563913 2.965210 3.448341 3.296338 10 C 2.533277 3.511855 2.919408 2.538590 1.529582 11 H 3.276854 4.183363 3.877657 3.454667 2.157145 12 H 3.296701 4.206700 3.448850 2.965712 2.188027 13 H 2.217991 2.473961 1.082665 2.148965 3.417550 14 H 3.417542 4.299655 2.148943 1.082675 2.217926 15 C 3.523657 4.025191 3.266916 3.267014 3.524072 16 H 4.510692 4.902900 4.345874 4.346035 4.511247 17 H 3.593269 4.085984 2.904357 2.904310 3.593364 18 O 2.655881 2.892933 2.943472 3.433447 3.631142 19 O 3.630926 4.425099 3.433777 2.944096 2.656692 20 C 2.700219 3.597397 2.946357 2.575569 1.809833 21 H 3.532961 4.404581 3.949246 3.467027 2.338178 22 C 1.808996 2.364400 2.575177 2.946204 2.700503 23 H 2.337720 2.561979 3.466896 3.949292 3.533421 6 7 8 9 10 6 H 0.000000 7 C 3.511852 0.000000 8 H 4.183636 1.107346 0.000000 9 H 4.206429 1.105231 1.761658 0.000000 10 C 2.207654 1.543287 2.186452 2.184605 0.000000 11 H 2.523844 2.186450 2.303099 2.898887 1.107356 12 H 2.563979 2.184610 2.898578 2.300915 1.105233 13 H 4.299696 3.450599 4.319090 3.701864 3.981955 14 H 2.474007 3.981892 4.954591 4.426148 3.450747 15 C 4.025525 4.630877 4.990992 5.561460 4.630919 16 H 4.903461 5.604290 5.841611 6.569394 5.604379 17 H 4.085902 4.815766 5.378210 5.607110 4.815737 18 O 4.425261 3.863241 4.043170 4.775366 4.301696 19 O 2.893683 4.301837 4.657245 5.305044 3.863494 20 C 2.365054 3.022226 3.289015 4.080313 2.605227 21 H 2.562405 3.473691 3.501412 4.541365 2.822721 22 C 3.597606 2.604966 2.704530 3.626055 3.022063 23 H 4.404924 2.822859 2.478670 3.809743 3.473800 11 12 13 14 15 11 H 0.000000 12 H 1.761645 0.000000 13 H 4.954451 4.426667 0.000000 14 H 4.319126 3.702483 2.558545 0.000000 15 C 4.990637 5.561759 3.549356 3.549429 0.000000 16 H 5.841302 6.569725 4.547121 4.547311 1.098018 17 H 5.377801 5.607401 2.941722 2.941520 1.098467 18 O 4.656842 5.305043 3.251048 4.062576 1.446469 19 O 4.042896 4.775889 4.062954 3.251760 1.446497 20 C 2.704304 3.626453 3.839936 3.294721 2.350697 21 H 2.478071 3.809593 4.894762 4.143003 3.183843 22 C 3.288559 4.080238 3.294328 3.839802 2.350784 23 H 3.501172 4.541476 4.142795 4.894778 3.183677 16 17 18 19 20 16 H 0.000000 17 H 1.863369 0.000000 18 O 2.065273 2.083664 0.000000 19 O 2.065290 2.083669 2.319456 0.000000 20 C 3.144189 2.949151 2.364215 1.436112 0.000000 21 H 3.752754 3.910362 3.213475 2.040908 1.090979 22 C 3.144256 2.949268 1.436195 2.364278 1.520669 23 H 3.752432 3.910392 2.040921 3.213189 2.286621 21 22 23 21 H 0.000000 22 C 2.286774 0.000000 23 H 2.655868 1.091030 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893186 1.1109408 1.0174300 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8980264386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.710635583968E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=7.09D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045699872 0.014041239 -0.036171535 2 1 -0.001059403 0.000706259 -0.000671067 3 6 -0.002519064 0.002881906 0.002716512 4 6 -0.002510788 -0.002879120 0.002725602 5 6 -0.045762713 -0.014041066 -0.036218723 6 1 -0.001064080 -0.000706860 -0.000674639 7 6 -0.002140598 0.000206661 -0.000357289 8 1 0.001737173 0.000087895 -0.000075016 9 1 -0.001580120 -0.000606860 0.002060615 10 6 -0.002137124 -0.000207164 -0.000355931 11 1 0.001739824 -0.000088348 -0.000075968 12 1 -0.001579683 0.000606144 0.002063340 13 1 0.004225200 -0.001016761 0.000833927 14 1 0.004229058 0.001015931 0.000836726 15 6 0.005957641 0.000002777 -0.001859051 16 1 0.000515530 0.000000659 -0.000318472 17 1 0.000145881 -0.000000399 -0.000083301 18 8 0.004928620 0.002599232 -0.002630753 19 8 0.004948392 -0.002609461 -0.002625404 20 6 0.040460640 0.014798114 0.036127242 21 1 -0.001618361 -0.002953213 -0.000660940 22 6 0.040401159 -0.014789445 0.036072202 23 1 -0.001617312 0.002951881 -0.000658077 ------------------------------------------------------------------- Cartesian Forces: Max 0.045762713 RMS 0.014125136 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 = 0.001487284 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.32069 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893354 -1.316509 0.161783 2 1 0 0.856426 -2.413959 0.178587 3 6 0 0.626364 -0.672810 1.471865 4 6 0 0.626479 0.672298 1.472151 5 6 0 0.893782 1.316571 0.162490 6 1 0 0.856850 2.413976 0.179614 7 6 0 2.121044 -0.771510 -0.578350 8 1 0 2.104856 -1.151158 -1.618354 9 1 0 3.059586 -1.152872 -0.137918 10 6 0 2.121101 0.771623 -0.578188 11 1 0 2.104488 1.151479 -1.618119 12 1 0 3.059881 1.152828 -0.138128 13 1 0 0.311512 -1.283746 2.307637 14 1 0 0.311630 1.282892 2.308186 15 6 0 -2.353002 -0.000002 0.319207 16 1 0 -3.398353 -0.000123 -0.017218 17 1 0 -2.196637 0.000093 1.406572 18 8 0 -1.706707 -1.159040 -0.254224 19 8 0 -1.706931 1.159119 -0.254374 20 6 0 -0.455082 0.765035 -0.846174 21 1 0 -0.374090 1.316914 -1.786378 22 6 0 -0.454911 -0.764795 -0.846215 23 1 0 -0.374320 -1.316365 -1.786690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098200 0.000000 3 C 1.483896 2.181077 0.000000 4 C 2.396590 3.354276 1.345108 0.000000 5 C 2.633080 3.730752 2.396583 1.483830 0.000000 6 H 3.730706 4.827935 3.354293 2.181092 1.098160 7 C 1.533638 2.206774 2.539132 2.919394 2.532804 8 H 2.159622 2.526310 3.458932 3.880955 3.275331 9 H 2.192979 2.558208 2.956760 3.441450 3.298348 10 C 2.532828 3.509992 2.919476 2.539222 1.533584 11 H 3.275037 4.183080 3.880836 3.458887 2.159545 12 H 3.298699 4.204462 3.441953 2.957255 2.192982 13 H 2.223579 2.471269 1.082076 2.150198 3.420869 14 H 3.420867 4.301012 2.150177 1.082085 2.223521 15 C 3.506679 4.018382 3.264645 3.264747 3.507069 16 H 4.492622 4.895721 4.343756 4.343920 4.493150 17 H 3.582037 4.081274 2.902826 2.902782 3.582115 18 O 2.637835 2.886485 2.942621 3.431898 3.614532 19 O 3.614332 4.418726 3.432219 2.943243 2.638612 20 C 2.677140 3.588341 2.934318 2.559883 1.772294 21 H 3.512359 4.392570 3.946651 3.469103 2.324991 22 C 1.771515 2.342982 2.559513 2.934188 2.677413 23 H 2.324553 2.565495 3.468964 3.946698 3.512796 6 7 8 9 10 6 H 0.000000 7 C 3.509988 0.000000 8 H 4.183346 1.107250 0.000000 9 H 4.204197 1.104662 1.761591 0.000000 10 C 2.206788 1.543134 2.186160 2.185926 0.000000 11 H 2.526330 2.186157 2.302637 2.900559 1.107260 12 H 2.558281 2.185930 2.900258 2.305700 1.104663 13 H 4.301049 3.444664 4.318225 3.681002 3.978333 14 H 2.471322 3.978271 4.955600 4.412214 3.444812 15 C 4.018697 4.627950 4.995178 5.552853 4.627993 16 H 4.896260 5.601218 5.845839 6.561125 5.601307 17 H 4.081181 4.814318 5.383159 5.598451 4.814290 18 O 4.418878 3.860947 4.048324 4.767715 4.299363 19 O 2.887210 4.299498 4.661281 5.298919 3.861196 20 C 2.343589 3.011499 3.289581 4.066064 2.590092 21 H 2.565907 3.470813 3.502112 4.539537 2.825428 22 C 3.588541 2.589853 2.701460 3.606102 3.011354 23 H 4.392900 2.825561 2.490371 3.812727 3.470922 11 12 13 14 15 11 H 0.000000 12 H 1.761577 0.000000 13 H 4.955466 4.412731 0.000000 14 H 4.318273 3.681610 2.566638 0.000000 15 C 4.994833 5.553150 3.563915 3.564003 0.000000 16 H 5.845539 6.561456 4.562427 4.562631 1.098153 17 H 5.382762 5.598739 2.958205 2.958020 1.098550 18 O 4.660892 5.298922 3.263724 4.074636 1.445645 19 O 4.048058 4.768233 4.074997 3.264448 1.445671 20 C 2.701229 3.606477 3.838189 3.287249 2.354888 21 H 2.489785 3.812586 4.898412 4.151725 3.175507 22 C 3.289144 4.066009 3.286867 3.838079 2.354966 23 H 3.501879 4.539649 4.151500 4.898436 3.175342 16 17 18 19 20 16 H 0.000000 17 H 1.863141 0.000000 18 O 2.064201 2.083715 0.000000 19 O 2.064217 2.083721 2.318159 0.000000 20 C 3.152060 2.948392 2.370450 1.439672 0.000000 21 H 3.743084 3.905204 3.202142 2.036762 1.093213 22 C 3.152112 2.948510 1.439748 2.370501 1.529830 23 H 3.742766 3.905231 2.036776 3.201853 2.285458 21 22 23 21 H 0.000000 22 C 2.285597 0.000000 23 H 2.633279 1.093260 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949823 1.1153880 1.0207292 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2368066564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.798437336036E-01 A.U. after 12 cycles NFock= 11 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 -0.043641642 0.013257117 -0.033404115 2 1 -0.001202729 0.000697560 -0.000774684 3 6 -0.002096607 0.002099550 0.001559097 4 6 -0.002089467 -0.002096910 0.001566062 5 6 -0.043720040 -0.013265455 -0.033462298 6 1 -0.001207609 -0.000698522 -0.000778364 7 6 -0.003056352 0.000242429 -0.000331504 8 1 0.001765128 0.000031220 -0.000019332 9 1 -0.001722733 -0.000589555 0.002196131 10 6 -0.003054588 -0.000242919 -0.000330654 11 1 0.001768214 -0.000031748 -0.000020318 12 1 -0.001722874 0.000589074 0.002199436 13 1 0.004219039 -0.000980614 0.000695975 14 1 0.004222817 0.000979945 0.000698285 15 6 0.006279771 0.000003364 -0.001858240 16 1 0.000548873 0.000000815 -0.000330768 17 1 0.000170666 -0.000000497 -0.000085681 18 8 0.005790779 0.002569750 -0.002489269 19 8 0.005811713 -0.002578926 -0.002482564 20 6 0.037631846 0.012663914 0.034072203 21 1 -0.001127938 -0.002798684 -0.000315325 22 6 0.037561115 -0.012648619 0.034009653 23 1 -0.001127383 0.002797712 -0.000313727 ------------------------------------------------------------------- Cartesian Forces: Max 0.043720040 RMS 0.013259130 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 = 0.000005381 at pt 29 Maximum DWI gradient std dev = 0.001401513 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57855 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878201 -1.311950 0.150373 2 1 0 0.851039 -2.411100 0.175120 3 6 0 0.625697 -0.672153 1.472229 4 6 0 0.625815 0.671642 1.472517 5 6 0 0.878599 1.312007 0.151057 6 1 0 0.851442 2.411112 0.176131 7 6 0 2.119786 -0.771419 -0.578452 8 1 0 2.112378 -1.151167 -1.618339 9 1 0 3.052052 -1.155323 -0.128306 10 6 0 2.119842 0.771531 -0.578289 11 1 0 2.112023 1.151486 -1.618109 12 1 0 3.052346 1.155277 -0.128501 13 1 0 0.329361 -1.287909 2.310455 14 1 0 0.329495 1.287053 2.311012 15 6 0 -2.350704 -0.000001 0.318546 16 1 0 -3.395948 -0.000120 -0.018650 17 1 0 -2.195850 0.000091 1.406206 18 8 0 -1.705044 -1.158361 -0.254869 19 8 0 -1.705262 1.158437 -0.255016 20 6 0 -0.442203 0.769181 -0.834410 21 1 0 -0.377928 1.305515 -1.787379 22 6 0 -0.442059 -0.768935 -0.834474 23 1 0 -0.378157 -1.304968 -1.787687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099764 0.000000 3 C 1.490101 2.181103 0.000000 4 C 2.397165 3.352203 1.343795 0.000000 5 C 2.623957 3.723287 2.397153 1.490041 0.000000 6 H 3.723247 4.822212 3.352216 2.181119 1.099726 7 C 1.537820 2.205933 2.539182 2.919049 2.532467 8 H 2.162727 2.528814 3.462843 3.884057 3.274172 9 H 2.197230 2.552156 2.946585 3.433229 3.299948 10 C 2.532492 3.508081 2.919130 2.539272 1.537773 11 H 3.273891 4.183033 3.883943 3.462808 2.162649 12 H 3.300286 4.202021 3.433724 2.947069 2.197246 13 H 2.228847 2.468474 1.081478 2.151712 3.424065 14 H 3.424070 4.302369 2.151692 1.081485 2.228799 15 C 3.489315 4.010628 3.262168 3.262272 3.489673 16 H 4.474128 4.887461 4.341426 4.341591 4.474620 17 H 3.570484 4.075899 2.901276 2.901236 3.570540 18 O 2.619345 2.878856 2.941364 3.430113 3.597597 19 O 3.597421 4.411495 3.430424 2.941983 2.620080 20 C 2.654123 3.578521 2.922060 2.544029 1.735028 21 H 3.490540 4.378926 3.942522 3.469325 2.310073 22 C 1.734323 2.321226 2.543688 2.921956 2.654379 23 H 2.309667 2.566528 3.469183 3.942572 3.490948 6 7 8 9 10 6 H 0.000000 7 C 3.508075 0.000000 8 H 4.183290 1.107082 0.000000 9 H 4.201764 1.104144 1.761591 0.000000 10 C 2.205950 1.542950 2.185985 2.187296 0.000000 11 H 2.528838 2.185980 2.302653 2.902504 1.107092 12 H 2.552234 2.187300 2.902214 2.310600 1.104143 13 H 4.302402 3.437756 4.316627 3.657619 3.973910 14 H 2.468533 3.973846 4.956147 4.396338 3.437902 15 C 4.010921 4.624389 4.999581 5.542943 4.624431 16 H 4.887974 5.597463 5.850262 6.551581 5.597552 17 H 4.075793 4.812360 5.388330 5.588397 4.812332 18 O 4.411634 3.857947 4.053617 4.758780 4.296375 19 O 2.879552 4.296504 4.665544 5.291652 3.858190 20 C 2.321776 3.000458 3.290618 4.051186 2.574816 21 H 2.566917 3.466083 3.502211 4.535747 2.825932 22 C 3.578710 2.574607 2.699202 3.585635 3.000334 23 H 4.379240 2.826065 2.501019 3.813433 3.466193 11 12 13 14 15 11 H 0.000000 12 H 1.761577 0.000000 13 H 4.956021 4.396852 0.000000 14 H 4.316687 3.658211 2.574961 0.000000 15 C 4.999249 5.543236 3.578989 3.579091 0.000000 16 H 5.849975 6.551908 4.578325 4.578543 1.098287 17 H 5.387946 5.588680 2.975450 2.975283 1.098628 18 O 4.665171 5.291658 3.276656 4.086948 1.444811 19 O 4.053362 4.759291 4.087291 3.277390 1.444835 20 C 2.698965 3.585979 3.836288 3.279846 2.358671 21 H 2.500447 3.813296 4.900852 4.159039 3.167197 22 C 3.290203 4.051155 3.279482 3.836205 2.358738 23 H 3.501988 4.535863 4.158803 4.900886 3.167034 16 17 18 19 20 16 H 0.000000 17 H 1.862914 0.000000 18 O 2.063123 2.083764 0.000000 19 O 2.063138 2.083771 2.316798 0.000000 20 C 3.159414 2.947395 2.376142 1.443100 0.000000 21 H 3.733836 3.899738 3.190691 2.032630 1.095416 22 C 3.159447 2.947513 1.443165 2.376177 1.538116 23 H 3.733522 3.899762 2.032647 3.190400 2.283623 21 22 23 21 H 0.000000 22 C 2.283743 0.000000 23 H 2.610483 1.095459 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009576 1.1201372 1.0242361 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6091492538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.879937580318E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 -0.040360333 0.011960263 -0.029850834 2 1 -0.001306415 0.000649171 -0.000838437 3 6 -0.001630015 0.001493838 0.000534053 4 6 -0.001624583 -0.001491463 0.000538050 5 6 -0.040452285 -0.011977055 -0.029918152 6 1 -0.001311513 -0.000650515 -0.000842220 7 6 -0.003909774 0.000256005 -0.000235082 8 1 0.001744466 -0.000030205 0.000045761 9 1 -0.001822564 -0.000545099 0.002277150 10 6 -0.003910467 -0.000256615 -0.000234777 11 1 0.001747976 0.000029640 0.000044816 12 1 -0.001823480 0.000544916 0.002281102 13 1 0.004138608 -0.000919484 0.000550434 14 1 0.004142261 0.000919060 0.000552100 15 6 0.006499181 0.000003988 -0.001818809 16 1 0.000574085 0.000000996 -0.000337565 17 1 0.000196497 -0.000000592 -0.000086859 18 8 0.006532898 0.002468194 -0.002298050 19 8 0.006555214 -0.002475823 -0.002289719 20 6 0.033735069 0.010391414 0.031055181 21 1 -0.000685301 -0.002587856 -0.000057685 22 6 0.033655865 -0.010370275 0.030986939 23 1 -0.000685389 0.002587498 -0.000057397 ------------------------------------------------------------------- Cartesian Forces: Max 0.040452285 RMS 0.012053528 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 = 0.000005701 at pt 19 Maximum DWI gradient std dev = 0.001440223 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83640 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862872 -1.307491 0.139236 2 1 0 0.844654 -2.408234 0.171060 3 6 0 0.625154 -0.671636 1.472252 4 6 0 0.625273 0.671126 1.472542 5 6 0 0.863231 1.307540 0.139891 6 1 0 0.845031 2.408238 0.172052 7 6 0 2.118058 -0.771316 -0.578509 8 1 0 2.120536 -1.151479 -1.618005 9 1 0 3.043323 -1.157778 -0.117350 10 6 0 2.118114 0.771428 -0.578347 11 1 0 2.120199 1.151795 -1.617779 12 1 0 3.043610 1.157733 -0.117524 13 1 0 0.348674 -1.292211 2.312927 14 1 0 0.348825 1.291353 2.313490 15 6 0 -2.348079 0.000001 0.317834 16 1 0 -3.393172 -0.000114 -0.020262 17 1 0 -2.194846 0.000088 1.405797 18 8 0 -1.702993 -1.157647 -0.255523 19 8 0 -1.703205 1.157721 -0.255667 20 6 0 -0.429620 0.772870 -0.822708 21 1 0 -0.380252 1.293926 -1.787467 22 6 0 -0.429509 -0.772614 -0.822801 23 1 0 -0.380483 -1.293378 -1.787777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101353 0.000000 3 C 1.495913 2.181067 0.000000 4 C 2.397725 3.350290 1.342763 0.000000 5 C 2.615032 3.715951 2.397709 1.495862 0.000000 6 H 3.715917 4.816471 3.350297 2.181083 1.101318 7 C 1.542120 2.205201 2.538567 2.918194 2.532259 8 H 2.166553 2.531414 3.466425 3.887052 3.273803 9 H 2.200594 2.545774 2.934401 3.423392 3.301025 10 C 2.532285 3.506218 2.918274 2.538657 1.542081 11 H 3.273539 4.183391 3.886947 3.466400 2.166479 12 H 3.301344 4.199382 3.423874 2.934868 2.200627 13 H 2.233733 2.465583 1.080873 2.153473 3.427179 14 H 3.427189 4.303812 2.153455 1.080879 2.233699 15 C 3.471548 4.001835 3.259431 3.259537 3.471864 16 H 4.455175 4.877992 4.338834 4.339000 4.455623 17 H 3.558593 4.069785 2.899660 2.899624 3.558621 18 O 2.600376 2.869921 2.939674 3.428037 3.580364 19 O 3.580219 4.403375 3.428339 2.940287 2.601058 20 C 2.631307 3.568020 2.909637 2.528106 1.698215 21 H 3.467696 4.363738 3.937010 3.467941 2.293719 22 C 1.697603 2.299239 2.527801 2.909561 2.631538 23 H 2.293362 2.565327 3.467803 3.937067 3.468069 6 7 8 9 10 6 H 0.000000 7 C 3.506210 0.000000 8 H 4.183635 1.106833 0.000000 9 H 4.199132 1.103691 1.761686 0.000000 10 C 2.205218 1.542745 2.185970 2.188691 0.000000 11 H 2.531442 2.185965 2.303274 2.904750 1.106843 12 H 2.545853 2.188695 2.904474 2.315511 1.103690 13 H 4.303839 3.429643 4.314107 3.631177 3.968499 14 H 2.465646 3.968433 4.956112 4.378076 3.429786 15 C 4.002101 4.620038 5.004188 5.531460 4.620079 16 H 4.878474 5.592857 5.854861 6.540495 5.592943 17 H 4.069664 4.809749 5.393700 5.576651 4.809721 18 O 4.403496 3.854090 4.059036 4.748327 4.292600 19 O 2.870582 4.292722 4.670049 5.283009 3.854325 20 C 2.299720 2.989115 3.292250 4.035624 2.559426 21 H 2.565683 3.459532 3.501809 4.530012 2.824325 22 C 3.568193 2.559254 2.697891 3.564628 2.989015 23 H 4.364032 2.824462 2.510788 3.811976 3.459644 11 12 13 14 15 11 H 0.000000 12 H 1.761672 0.000000 13 H 4.955997 4.378583 0.000000 14 H 4.314177 3.631742 2.583564 0.000000 15 C 5.003873 5.531744 3.594814 3.594931 0.000000 16 H 5.854589 6.540813 4.595073 4.595305 1.098420 17 H 5.393334 5.576923 2.993730 2.993582 1.098701 18 O 4.669696 5.283017 3.290043 4.099681 1.443961 19 O 4.058793 4.748824 4.100006 3.290783 1.443982 20 C 2.697647 3.564931 3.834384 3.272697 2.361917 21 H 2.510230 3.811836 4.902312 4.165263 3.158936 22 C 3.291861 4.035618 3.272359 3.834330 2.361969 23 H 3.501597 4.530133 4.165026 4.902358 3.158775 16 17 18 19 20 16 H 0.000000 17 H 1.862694 0.000000 18 O 2.062021 2.083807 0.000000 19 O 2.062034 2.083816 2.315367 0.000000 20 C 3.166080 2.946091 2.381192 1.446259 0.000000 21 H 3.724948 3.894060 3.179104 2.028587 1.097587 22 C 3.166090 2.946206 1.446312 2.381205 1.545484 23 H 3.724638 3.894082 2.028610 3.178811 2.281042 21 22 23 21 H 0.000000 22 C 2.281139 0.000000 23 H 2.587304 1.097623 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072014 1.1252329 1.0279852 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0168921092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.953017322091E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 -0.035799078 0.010127391 -0.025484743 2 1 -0.001360312 0.000558862 -0.000855242 3 6 -0.001104592 0.001019636 -0.000326165 4 6 -0.001101441 -0.001017699 -0.000325825 5 6 -0.035900057 -0.010151543 -0.025557468 6 1 -0.001365592 -0.000560547 -0.000859075 7 6 -0.004653416 0.000242299 -0.000054210 8 1 0.001668932 -0.000092667 0.000118678 9 1 -0.001866613 -0.000471083 0.002290707 10 6 -0.004657202 -0.000243174 -0.000054450 11 1 0.001672796 0.000092112 0.000117859 12 1 -0.001868472 0.000471244 0.002295327 13 1 0.003974041 -0.000830055 0.000404420 14 1 0.003977474 0.000829956 0.000405298 15 6 0.006589868 0.000004660 -0.001734049 16 1 0.000588292 0.000001195 -0.000336644 17 1 0.000223309 -0.000000676 -0.000086391 18 8 0.007088475 0.002280486 -0.002054935 19 8 0.007112179 -0.002286051 -0.002044708 20 6 0.028744719 0.007986670 0.027002426 21 1 -0.000312280 -0.002324368 0.000104018 22 6 0.028661999 -0.007961455 0.026932052 23 1 -0.000313028 0.002324807 0.000103119 ------------------------------------------------------------------- Cartesian Forces: Max 0.035900057 RMS 0.010492638 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 = 0.000006139 at pt 19 Maximum DWI gradient std dev = 0.001655542 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.09425 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847383 -1.303262 0.128444 2 1 0 0.837050 -2.405493 0.166368 3 6 0 0.624785 -0.671231 1.471918 4 6 0 0.624905 0.670721 1.472207 5 6 0 0.847693 1.303298 0.129065 6 1 0 0.837398 2.405487 0.167339 7 6 0 2.115723 -0.771210 -0.578467 8 1 0 2.129480 -1.152192 -1.617208 9 1 0 3.033098 -1.160155 -0.104674 10 6 0 2.115776 0.771322 -0.578305 11 1 0 2.129166 1.152505 -1.616987 12 1 0 3.033373 1.160112 -0.104820 13 1 0 0.370058 -1.296683 2.315072 14 1 0 0.370227 1.295826 2.315638 15 6 0 -2.345005 0.000003 0.317055 16 1 0 -3.389887 -0.000107 -0.022112 17 1 0 -2.193517 0.000084 1.405328 18 8 0 -1.700444 -1.156897 -0.256191 19 8 0 -1.700647 1.156969 -0.256331 20 6 0 -0.417492 0.776034 -0.811179 21 1 0 -0.381125 1.281987 -1.786924 22 6 0 -0.417420 -0.775767 -0.811304 23 1 0 -0.381362 -1.281434 -1.787241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102932 0.000000 3 C 1.501312 2.181097 0.000000 4 C 2.398292 3.348629 1.341952 0.000000 5 C 2.606559 3.708993 2.398271 1.501272 0.000000 6 H 3.708966 4.810980 3.348630 2.181111 1.102902 7 C 1.546444 2.204691 2.537119 2.916670 2.532209 8 H 2.171151 2.534222 3.469602 3.889890 3.274428 9 H 2.202765 2.539086 2.919702 3.411459 3.301397 10 C 2.532234 3.504544 2.916749 2.537206 1.546417 11 H 3.274185 4.184408 3.889796 3.469587 2.171084 12 H 3.301692 4.196536 3.411922 2.920143 2.202816 13 H 2.238129 2.462614 1.080270 2.155469 3.430257 14 H 3.430270 4.305468 2.155453 1.080275 2.238109 15 C 3.453319 3.991816 3.256366 3.256471 3.453584 16 H 4.435689 4.867074 4.335911 4.336076 4.436080 17 H 3.546296 4.062778 2.897917 2.897884 3.546290 18 O 2.580850 2.859445 2.937503 3.425609 3.562862 19 O 3.562758 4.394283 3.425901 2.938107 2.581469 20 C 2.608883 3.556908 2.897145 2.512276 1.662155 21 H 3.444035 4.347046 3.930263 3.465209 2.276283 22 C 1.661657 2.277179 2.512016 2.897100 2.609083 23 H 2.275992 2.562152 3.465083 3.930328 3.444364 6 7 8 9 10 6 H 0.000000 7 C 3.504532 0.000000 8 H 4.184635 1.106490 0.000000 9 H 4.196295 1.103329 1.761916 0.000000 10 C 2.204707 1.542532 2.186187 2.190070 0.000000 11 H 2.534255 2.186181 2.304698 2.907332 1.106499 12 H 2.539161 2.190074 2.907076 2.320266 1.103326 13 H 4.305488 3.419946 4.310367 3.600776 3.961793 14 H 2.462678 3.961722 4.955305 4.356677 3.420081 15 C 3.992049 4.614631 5.008987 5.517954 4.614669 16 H 4.867516 5.587117 5.859612 6.527424 5.587198 17 H 4.062638 4.806234 5.399238 5.562712 4.806206 18 O 4.394382 3.849123 4.064568 4.735968 4.287811 19 O 2.860064 4.287928 4.674836 5.272609 3.849348 20 C 2.277578 2.977465 3.294664 4.019273 2.543954 21 H 2.562459 3.451121 3.501024 4.522272 2.820648 22 C 3.557061 2.543825 2.697754 3.543043 2.977391 23 H 4.347315 2.820797 2.519909 3.808448 3.451236 11 12 13 14 15 11 H 0.000000 12 H 1.761901 0.000000 13 H 4.955206 4.357173 0.000000 14 H 4.310446 3.601303 2.592509 0.000000 15 C 5.008691 5.518222 3.611791 3.611921 0.000000 16 H 5.859359 6.527727 4.613104 4.613347 1.098550 17 H 5.398894 5.562966 3.013496 3.013369 1.098766 18 O 4.674507 5.272615 3.304227 4.113130 1.443082 19 O 4.064341 4.736445 4.113435 3.304970 1.443101 20 C 2.697503 3.543294 3.832732 3.266140 2.364411 21 H 2.519366 3.808297 4.903079 4.170820 3.150720 22 C 3.294307 4.019293 3.265839 3.832709 2.364444 23 H 3.500828 4.522400 4.170591 4.903139 3.150561 16 17 18 19 20 16 H 0.000000 17 H 1.862495 0.000000 18 O 2.060867 2.083836 0.000000 19 O 2.060878 2.083847 2.313866 0.000000 20 C 3.171774 2.944362 2.385414 1.448949 0.000000 21 H 3.716312 3.888254 3.167318 2.024718 1.099722 22 C 3.171756 2.944474 1.448987 2.385401 1.551801 23 H 3.716007 3.888277 2.024747 3.167019 2.277538 21 22 23 21 H 0.000000 22 C 2.277609 0.000000 23 H 2.563421 1.099751 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136539 1.1307546 1.0320356 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4635051707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.101547111901 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.66D-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=4.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029918083 0.007752474 -0.020302209 2 1 -0.001352064 0.000426132 -0.000816899 3 6 -0.000497431 0.000639686 -0.000981630 4 6 -0.000497102 -0.000638409 -0.000985334 5 6 -0.030020105 -0.007781400 -0.020374173 6 1 -0.001357398 -0.000428016 -0.000820658 7 6 -0.005224596 0.000193316 0.000232388 8 1 0.001528583 -0.000151233 0.000197505 9 1 -0.001835712 -0.000363786 0.002216897 10 6 -0.005231866 -0.000194569 0.000231716 11 1 0.001532647 0.000150749 0.000196919 12 1 -0.001838618 0.000364297 0.002222110 13 1 0.003706472 -0.000705212 0.000264922 14 1 0.003709527 0.000705496 0.000264891 15 6 0.006505661 0.000005340 -0.001590146 16 1 0.000586535 0.000001397 -0.000323916 17 1 0.000250989 -0.000000733 -0.000083382 18 8 0.007363602 0.001983695 -0.001753469 19 8 0.007388357 -0.001986631 -0.001741089 20 6 0.022666962 0.005475775 0.021840503 21 1 -0.000026848 -0.002004587 0.000166445 22 6 0.022588598 -0.005449659 0.021773933 23 1 -0.000028111 0.002005877 0.000164675 ------------------------------------------------------------------- Cartesian Forces: Max 0.030020105 RMS 0.008571201 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 = 0.000006560 at pt 19 Maximum DWI gradient std dev = 0.002175026 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 3.35205 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831754 -1.299494 0.118154 2 1 0 0.827818 -2.403106 0.160968 3 6 0 0.624717 -0.670921 1.471178 4 6 0 0.624836 0.670412 1.471463 5 6 0 0.832006 1.299512 0.118734 6 1 0 0.828129 2.403086 0.161914 7 6 0 2.112516 -0.771118 -0.578201 8 1 0 2.139461 -1.153481 -1.615683 9 1 0 3.020879 -1.162274 -0.089622 10 6 0 2.112564 0.771228 -0.578039 11 1 0 2.139175 1.153791 -1.615465 12 1 0 3.021130 1.162236 -0.089730 13 1 0 0.394578 -1.301342 2.316951 14 1 0 0.394765 1.300488 2.317515 15 6 0 -2.341260 0.000006 0.316185 16 1 0 -3.385852 -0.000097 -0.024285 17 1 0 -2.191647 0.000079 1.404775 18 8 0 -1.697206 -1.156118 -0.256882 19 8 0 -1.697397 1.156190 -0.257016 20 6 0 -0.406121 0.778529 -0.800070 21 1 0 -0.380577 1.269459 -1.786136 22 6 0 -0.406091 -0.778247 -0.800232 23 1 0 -0.380824 -1.268894 -1.786466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104449 0.000000 3 C 1.506201 2.181368 0.000000 4 C 2.398914 3.347403 1.341333 0.000000 5 C 2.599006 3.702861 2.398891 1.506175 0.000000 6 H 3.702840 4.806192 3.347397 2.181377 1.104425 7 C 1.550627 2.204588 2.534471 2.914159 2.532377 8 H 2.176604 2.537411 3.472178 3.892446 3.276403 9 H 2.203240 2.532188 2.901571 3.396578 3.300752 10 C 2.532400 3.503299 2.914237 2.534553 1.550615 11 H 3.276185 4.186512 3.892367 3.472175 2.176550 12 H 3.301015 4.193462 3.397012 2.901971 2.203308 13 H 2.241837 2.459643 1.079688 2.157703 3.433357 14 H 3.433374 4.307533 2.157688 1.079691 2.241833 15 C 3.434521 3.980213 3.252872 3.252974 3.434723 16 H 4.415531 4.854254 4.332560 4.332720 4.415853 17 H 3.533445 4.054568 2.895955 2.895923 3.533398 18 O 2.560633 2.846985 2.934780 3.422757 3.545154 19 O 3.545101 4.384063 3.423040 2.935369 2.561174 20 C 2.587208 3.545278 2.884805 2.496883 1.627447 21 H 3.419881 4.328876 3.922472 3.461455 2.258272 22 C 1.627081 2.255350 2.496675 2.884791 2.587367 23 H 2.258065 2.557294 3.461349 3.922546 3.420155 6 7 8 9 10 6 H 0.000000 7 C 3.503283 0.000000 8 H 4.186718 1.106027 0.000000 9 H 4.193234 1.103102 1.762338 0.000000 10 C 2.204601 1.542346 2.186763 2.191350 0.000000 11 H 2.537450 2.186756 2.307272 2.910284 1.106035 12 H 2.532250 2.191355 2.910054 2.324509 1.103098 13 H 4.307544 3.407984 4.304891 3.564883 3.953226 14 H 2.459704 3.953150 4.953380 4.330817 3.408106 15 C 3.980404 4.607677 5.013931 5.501646 4.607708 16 H 4.854646 5.579727 5.864462 6.511614 5.579800 17 H 4.054404 4.801329 5.404845 5.545693 4.801298 18 O 4.384135 3.842584 4.070179 4.721052 4.281606 19 O 2.847549 4.281719 4.679961 5.259793 3.842793 20 C 2.255653 2.965496 3.298162 4.001972 2.528463 21 H 2.557534 3.440723 3.500040 4.512359 2.814869 22 C 3.545406 2.528386 2.699184 3.520876 2.965446 23 H 4.329110 2.815037 2.528699 3.802923 3.440840 11 12 13 14 15 11 H 0.000000 12 H 1.762324 0.000000 13 H 4.953301 4.331293 0.000000 14 H 4.304976 3.565352 2.601830 0.000000 15 C 5.013660 5.501888 3.630617 3.630759 0.000000 16 H 5.864233 6.511890 4.633171 4.633424 1.098677 17 H 5.404527 5.545917 3.035510 3.035406 1.098823 18 O 4.679662 5.259791 3.319829 4.127805 1.442163 19 O 4.069972 4.721496 4.128090 3.320569 1.442178 20 C 2.698929 3.521060 3.831814 3.260858 2.365774 21 H 2.528172 3.802750 4.903591 4.176371 3.142537 22 C 3.297841 4.002016 3.260602 3.831822 2.365786 23 H 3.499862 4.512494 4.176163 4.903665 3.142382 16 17 18 19 20 16 H 0.000000 17 H 1.862347 0.000000 18 O 2.059615 2.083834 0.000000 19 O 2.059621 2.083848 2.312308 0.000000 20 C 3.175987 2.942011 2.388475 1.450838 0.000000 21 H 3.707771 3.882424 3.155242 2.021152 1.101813 22 C 3.175938 2.942117 1.450859 2.388430 1.556776 23 H 3.707469 3.882447 2.021190 3.154935 2.272787 21 22 23 21 H 0.000000 22 C 2.272830 0.000000 23 H 2.538353 1.101831 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0201971 1.1368433 1.0364887 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9545008306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.106515405964 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=2.20D-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=4.69D-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 -0.022781020 0.004894708 -0.014401047 2 1 -0.001264711 0.000255393 -0.000712697 3 6 0.000222037 0.000325297 -0.001371672 4 6 0.000219158 -0.000324897 -0.001379239 5 6 -0.022872020 -0.004923881 -0.014463351 6 1 -0.001269822 -0.000257202 -0.000716149 7 6 -0.005523529 0.000097584 0.000655360 8 1 0.001307465 -0.000197486 0.000278976 9 1 -0.001700345 -0.000219103 0.002023115 10 6 -0.005534123 -0.000099220 0.000654600 11 1 0.001311450 0.000197148 0.000278760 12 1 -0.001704235 0.000219884 0.002028645 13 1 0.003302525 -0.000532504 0.000138730 14 1 0.003304956 0.000533156 0.000137745 15 6 0.006163886 0.000005915 -0.001361422 16 1 0.000559933 0.000001562 -0.000291635 17 1 0.000278854 -0.000000740 -0.000076177 18 8 0.007208556 0.001542008 -0.001382337 19 8 0.007233414 -0.001541723 -0.001367627 20 6 0.015647318 0.002962088 0.015559869 21 1 0.000153676 -0.001615594 0.000131965 22 6 0.015584312 -0.002939936 0.015505695 23 1 0.000152263 0.001617540 0.000129893 ------------------------------------------------------------------- Cartesian Forces: Max 0.022872020 RMS 0.006328765 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 = 0.000006692 at pt 19 Maximum DWI gradient std dev = 0.003329741 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.60973 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816071 -1.296692 0.108743 2 1 0 0.816169 -2.401536 0.154785 3 6 0 0.625294 -0.670713 1.469937 4 6 0 0.625410 0.670204 1.470214 5 6 0 0.816256 1.296688 0.109278 6 1 0 0.816432 2.401500 0.155700 7 6 0 2.107906 -0.771088 -0.577393 8 1 0 2.150819 -1.155668 -1.612851 9 1 0 3.005866 -1.163678 -0.071061 10 6 0 2.107944 0.771197 -0.577232 11 1 0 2.150570 1.155976 -1.612635 12 1 0 3.006079 1.163649 -0.071114 13 1 0 0.424160 -1.306073 2.318750 14 1 0 0.424367 1.305228 2.319302 15 6 0 -2.336422 0.000011 0.315203 16 1 0 -3.380618 -0.000081 -0.026865 17 1 0 -2.188732 0.000072 1.404101 18 8 0 -1.692937 -1.155359 -0.257596 19 8 0 -1.693113 1.155432 -0.257720 20 6 0 -0.396166 0.780059 -0.790065 21 1 0 -0.378630 1.256112 -1.785791 22 6 0 -0.396178 -0.779762 -0.790263 23 1 0 -0.378889 -1.255528 -1.786140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105803 0.000000 3 C 1.510329 2.182156 0.000000 4 C 2.399715 3.346988 1.340917 0.000000 5 C 2.593380 3.698504 2.399692 1.510314 0.000000 6 H 3.698490 4.803036 3.346975 2.182160 1.105787 7 C 1.554311 2.205228 2.529777 2.909951 2.532898 8 H 2.182963 2.541263 3.473613 3.894351 3.280371 9 H 2.201187 2.525485 2.878335 3.377162 3.298532 10 C 2.532916 3.502965 2.910026 2.529850 1.554315 11 H 3.280185 4.190501 3.894292 3.473622 2.182929 12 H 3.298752 4.190141 3.377552 2.878675 2.201264 13 H 2.244507 2.456920 1.079176 2.160135 3.436548 14 H 3.436566 4.310306 2.160124 1.079178 2.244517 15 C 3.415008 3.966358 3.248853 3.248947 3.415136 16 H 4.394518 4.838699 4.328683 4.328832 4.394758 17 H 3.519714 4.044495 2.893618 2.893586 3.519621 18 O 2.539547 2.831718 2.931458 3.419464 3.527489 19 O 3.527494 4.372492 3.419740 2.932022 2.539995 20 C 2.567152 3.533418 2.873278 2.482850 1.595522 21 H 3.396083 4.309498 3.914113 3.457304 2.240689 22 C 1.595299 2.234514 2.482701 2.873291 2.567259 23 H 2.240581 2.551213 3.457228 3.914192 3.396290 6 7 8 9 10 6 H 0.000000 7 C 3.502948 0.000000 8 H 4.190681 1.105403 0.000000 9 H 4.189933 1.103101 1.763033 0.000000 10 C 2.205239 1.542284 2.187956 2.192308 0.000000 11 H 2.541311 2.187949 2.311644 2.913551 1.105410 12 H 2.525524 2.192314 2.913358 2.327327 1.103096 13 H 4.310308 3.392470 4.296680 3.520892 3.941686 14 H 2.456970 3.941603 4.949593 4.298078 3.392570 15 C 3.966495 4.598193 5.018797 5.481188 4.598212 16 H 4.839024 5.569688 5.869202 6.491771 5.569747 17 H 4.044301 4.793965 5.410124 5.523972 4.793927 18 O 4.372527 3.833580 4.075681 4.702511 4.273228 19 O 2.832211 4.273338 4.685444 5.243427 3.833766 20 C 2.234711 2.953246 3.303203 3.983579 2.513153 21 H 2.551367 3.428210 3.499244 4.500056 2.806922 22 C 3.533511 2.513131 2.702805 3.498364 2.953216 23 H 4.309685 2.807116 2.537603 3.795590 3.428325 11 12 13 14 15 11 H 0.000000 12 H 1.763021 0.000000 13 H 4.949542 4.298521 0.000000 14 H 4.296764 3.521274 2.611300 0.000000 15 C 5.018557 5.481388 3.652516 3.652665 0.000000 16 H 5.869002 6.492005 4.656593 4.656848 1.098797 17 H 5.409839 5.524150 3.061013 3.060932 1.098869 18 O 4.685184 5.243408 3.338019 4.144618 1.441198 19 O 4.075500 4.702903 4.144883 3.338743 1.441209 20 C 2.702554 3.498471 3.832703 3.258410 2.365309 21 H 2.537098 3.795382 4.904745 4.183181 3.134472 22 C 3.302924 3.983639 3.258209 3.832737 2.365301 23 H 3.499089 4.500194 4.183009 4.904828 3.134319 16 17 18 19 20 16 H 0.000000 17 H 1.862326 0.000000 18 O 2.058197 2.083764 0.000000 19 O 2.058197 2.083781 2.310792 0.000000 20 C 3.177743 2.938714 2.389766 1.451334 0.000000 21 H 3.699158 3.876792 3.142925 2.018168 1.103814 22 C 3.177666 2.938813 1.451341 2.389690 1.559821 23 H 3.698861 3.876815 2.018217 3.142607 2.266292 21 22 23 21 H 0.000000 22 C 2.266311 0.000000 23 H 2.511640 1.103821 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0264949 1.1437351 1.0415061 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4949484114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= 0.000464 0.000000 0.000355 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110046736344 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=2.87D-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 -0.014800877 0.001820460 -0.008188887 2 1 -0.001074416 0.000066162 -0.000530109 3 6 0.001074714 0.000060446 -0.001395159 4 6 0.001068662 -0.000061035 -0.001405292 5 6 -0.014866140 -0.001843547 -0.008231433 6 1 -0.001078789 -0.000067520 -0.000532871 7 6 -0.005361963 -0.000054526 0.001241558 8 1 0.000982449 -0.000213520 0.000354673 9 1 -0.001416768 -0.000040112 0.001656693 10 6 -0.005374496 0.000052811 0.001241560 11 1 0.000985859 0.000213419 0.000354988 12 1 -0.001421204 0.000040916 0.001661871 13 1 0.002706728 -0.000294833 0.000029678 14 1 0.002708167 0.000295694 0.000027909 15 6 0.005416362 0.000006040 -0.001003633 16 1 0.000491975 0.000001604 -0.000224478 17 1 0.000303665 -0.000000647 -0.000061640 18 8 0.006364191 0.000911024 -0.000930222 19 8 0.006387207 -0.000906990 -0.000913262 20 6 0.008260535 0.000756463 0.008423813 21 1 0.000210181 -0.001135095 0.000016951 22 6 0.008224752 -0.000744265 0.008391875 23 1 0.000209205 0.001137053 0.000015414 ------------------------------------------------------------------- Cartesian Forces: Max 0.014866140 RMS 0.003946266 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 = 0.000005910 at pt 28 Maximum DWI gradient std dev = 0.006055512 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 = 0.25721 NET REACTION COORDINATE UP TO THIS POINT = 3.86694 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800807 -1.296009 0.101219 2 1 0 0.800875 -2.401789 0.148165 3 6 0 0.627549 -0.670649 1.468115 4 6 0 0.627654 0.670139 1.468378 5 6 0 0.800924 1.295980 0.101710 6 1 0 0.801077 2.401735 0.149043 7 6 0 2.100907 -0.771267 -0.575100 8 1 0 2.163408 -1.159198 -1.607439 9 1 0 2.987434 -1.163158 -0.047726 10 6 0 2.100928 0.771373 -0.574937 11 1 0 2.163205 1.159509 -1.607218 12 1 0 2.987586 1.163143 -0.047700 13 1 0 0.461526 -1.310094 2.321036 14 1 0 0.461743 1.309263 2.321561 15 6 0 -2.329776 0.000019 0.314193 16 1 0 -3.373526 -0.000056 -0.029554 17 1 0 -2.183501 0.000063 1.403315 18 8 0 -1.687213 -1.154859 -0.258285 19 8 0 -1.687368 1.154938 -0.258390 20 6 0 -0.389191 0.780197 -0.783330 21 1 0 -0.375634 1.242625 -1.787398 22 6 0 -0.389233 -0.779891 -0.783555 23 1 0 -0.375901 -1.242018 -1.787763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106776 0.000000 3 C 1.513109 2.183840 0.000000 4 C 2.401009 3.348091 1.340788 0.000000 5 C 2.591989 3.698061 2.400990 1.513103 0.000000 6 H 3.698054 4.803525 3.348076 2.183838 1.106768 7 C 1.556606 2.207216 2.521039 2.902400 2.534075 8 H 2.189728 2.546110 3.472258 3.894312 3.287165 9 H 2.195717 2.520639 2.847701 3.350838 3.294013 10 C 2.534082 3.504565 2.902471 2.521095 1.556623 11 H 3.287013 4.197638 3.894277 3.472275 2.189719 12 H 3.294177 4.186742 3.351158 2.847951 2.195782 13 H 2.245640 2.455265 1.078855 2.162394 3.439799 14 H 3.439815 4.313997 2.162387 1.078855 2.245653 15 C 3.394937 3.949333 3.244550 3.244626 3.394988 16 H 4.372832 4.819288 4.324501 4.324628 4.372982 17 H 3.504476 4.031228 2.890684 2.890645 3.504335 18 O 2.517818 2.812582 2.927975 3.416224 3.510987 19 O 3.511051 4.359697 3.416494 2.928496 2.518166 20 C 2.551304 3.522638 2.864912 2.473110 1.570255 21 H 3.375730 4.290960 3.907091 3.454621 2.226178 22 C 1.570159 2.216983 2.473014 2.864935 2.551355 23 H 2.226164 2.545130 3.454579 3.907163 3.375865 6 7 8 9 10 6 H 0.000000 7 C 3.504552 0.000000 8 H 4.197788 1.104591 0.000000 9 H 4.186567 1.103464 1.764012 0.000000 10 C 2.207224 1.542640 2.190221 2.192318 0.000000 11 H 2.546168 2.190216 2.318707 2.916531 1.104596 12 H 2.520643 2.192325 2.916388 2.326301 1.103460 13 H 4.313992 3.371277 4.283934 3.465954 3.925150 14 H 2.455296 3.925062 4.942267 4.255057 3.371343 15 C 3.949399 4.584395 5.022465 5.454969 4.584395 16 H 4.819524 5.555341 5.872902 6.466448 5.555375 17 H 4.030997 4.781760 5.413330 5.495196 4.781708 18 O 4.359686 3.820650 4.080137 4.679394 4.261531 19 O 2.812981 4.261643 4.690803 5.222234 3.820800 20 C 2.217080 2.941256 3.310010 3.964762 2.498839 21 H 2.545190 3.414482 3.499697 4.486032 2.797410 22 C 3.522687 2.498865 2.708992 3.477099 2.941232 23 H 4.291088 2.797631 2.547050 3.787607 3.414583 11 12 13 14 15 11 H 0.000000 12 H 1.764004 0.000000 13 H 4.942250 4.255442 0.000000 14 H 4.284006 3.466213 2.619358 0.000000 15 C 5.022262 5.455104 3.679019 3.679161 0.000000 16 H 5.872735 6.466615 4.684986 4.685227 1.098898 17 H 5.413084 5.495301 3.091099 3.091035 1.098901 18 O 4.690591 5.222185 3.360665 4.164795 1.440264 19 O 4.079984 4.679706 4.165041 3.361346 1.440270 20 C 2.708763 3.477128 3.837984 3.262568 2.362013 21 H 2.546582 3.787362 4.908813 4.193947 3.127207 22 C 3.309779 3.964816 3.262421 3.838030 2.361994 23 H 3.499570 4.486163 4.193822 4.908893 3.127060 16 17 18 19 20 16 H 0.000000 17 H 1.862599 0.000000 18 O 2.056585 2.083521 0.000000 19 O 2.056577 2.083543 2.309797 0.000000 20 C 3.175411 2.934207 2.388509 1.449571 0.000000 21 H 3.690749 3.872079 3.131510 2.016482 1.105521 22 C 3.175322 2.934302 1.449573 2.388413 1.560088 23 H 3.690464 3.872100 2.016541 3.131186 2.257967 21 22 23 21 H 0.000000 22 C 2.257977 0.000000 23 H 2.484644 1.105519 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313604 1.1516180 1.0471793 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0633686218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= 0.000580 0.000001 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) = -0.112170283697 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007435355 -0.000594702 -0.002932693 2 1 -0.000764644 -0.000076898 -0.000276594 3 6 0.001932054 -0.000133758 -0.000932813 4 6 0.001923864 0.000132518 -0.000942289 5 6 -0.007466668 0.000582787 -0.002951490 6 1 -0.000767606 0.000076247 -0.000278259 7 6 -0.004387867 -0.000228213 0.001887239 8 1 0.000549923 -0.000161960 0.000394013 9 1 -0.000952505 0.000121965 0.001073851 10 6 -0.004398550 0.000227362 0.001889301 11 1 0.000552095 0.000162147 0.000394961 12 1 -0.000956337 -0.000121605 0.001077456 13 1 0.001868803 -0.000003294 -0.000069487 14 1 0.001868841 0.000003992 -0.000071391 15 6 0.004067005 0.000005063 -0.000470527 16 1 0.000358057 0.000001335 -0.000097621 17 1 0.000312906 -0.000000430 -0.000034963 18 8 0.004473370 0.000133271 -0.000443154 19 8 0.004491341 -0.000125710 -0.000424920 20 6 0.002234315 -0.000414898 0.001726774 21 1 0.000134500 -0.000565761 -0.000118872 22 6 0.002227900 0.000414057 0.001720565 23 1 0.000134559 0.000566484 -0.000119086 ------------------------------------------------------------------- Cartesian Forces: Max 0.007466668 RMS 0.001985872 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 = 0.000003542 at pt 33 Maximum DWI gradient std dev = 0.012529796 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 = 0.25525 NET REACTION COORDINATE UP TO THIS POINT = 4.12219 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787432 -1.298506 0.097098 2 1 0 0.782509 -2.404659 0.143224 3 6 0 0.633439 -0.670751 1.466227 4 6 0 0.633522 0.670237 1.466470 5 6 0 0.787496 1.298457 0.097557 6 1 0 0.782643 2.404591 0.144065 7 6 0 2.091497 -0.771871 -0.569540 8 1 0 2.173938 -1.163154 -1.598306 9 1 0 2.968633 -1.159681 -0.022622 10 6 0 2.091497 0.771977 -0.569368 11 1 0 2.173781 1.163481 -1.598066 12 1 0 2.968715 1.159674 -0.022507 13 1 0 0.504248 -1.311269 2.324551 14 1 0 0.504443 1.310454 2.325036 15 6 0 -2.321319 0.000030 0.313842 16 1 0 -3.365196 -0.000023 -0.029671 17 1 0 -2.173756 0.000053 1.402832 18 8 0 -1.680950 -1.155198 -0.258881 19 8 0 -1.681075 1.155294 -0.258951 20 6 0 -0.387122 0.779393 -0.784182 21 1 0 -0.373570 1.233638 -1.792911 22 6 0 -0.387166 -0.779099 -0.784406 23 1 0 -0.373821 -1.233041 -1.793267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107125 0.000000 3 C 1.514035 2.186091 0.000000 4 C 2.403084 3.350845 1.340988 0.000000 5 C 2.596962 3.703400 2.403075 1.514031 0.000000 6 H 3.703397 4.809250 3.350836 2.186086 1.107122 7 C 1.556386 2.210764 2.506094 2.889759 2.536079 8 H 2.194337 2.551536 3.465106 3.889352 3.295103 9 H 2.188891 2.521233 2.812269 3.319449 3.288502 10 C 2.536072 3.508882 2.889817 2.506128 1.556403 11 H 3.294984 4.207059 3.889338 3.465121 2.194343 12 H 3.288609 4.184666 3.319684 2.812424 2.188926 13 H 2.245418 2.455833 1.078737 2.163188 3.442441 14 H 3.442449 4.317370 2.163184 1.078737 2.245422 15 C 3.376020 3.930062 3.241687 3.241730 3.376007 16 H 4.352752 4.797460 4.321651 4.321739 4.352825 17 H 3.487095 4.013571 2.886925 2.886867 3.486919 18 O 2.498033 2.791321 2.926958 3.415527 3.498670 19 O 3.498776 4.347903 3.415795 2.927408 2.498287 20 C 2.544385 3.516575 2.865101 2.473674 1.557761 21 H 3.366276 4.280461 3.906756 3.457632 2.219492 22 C 1.557727 2.207052 2.473605 2.865103 2.544391 23 H 2.219521 2.541610 3.457606 3.906800 3.366356 6 7 8 9 10 6 H 0.000000 7 C 3.508880 0.000000 8 H 4.207180 1.103747 0.000000 9 H 4.184539 1.104031 1.764747 0.000000 10 C 2.210772 1.543847 2.193226 2.190799 0.000000 11 H 2.551595 2.193222 2.326635 2.917343 1.103750 12 H 2.521205 2.190804 2.917249 2.319354 1.104028 13 H 4.317365 3.344559 4.265983 3.406669 3.903081 14 H 2.455842 3.902997 4.929357 4.205389 3.344588 15 C 3.930053 4.566086 5.021618 5.426024 4.566061 16 H 4.797595 5.537392 5.873287 6.439119 5.537396 17 H 4.013301 4.762195 5.409466 5.460867 4.762123 18 O 4.347844 3.804577 4.080965 4.655584 4.247559 19 O 2.791607 4.247674 4.693634 5.199495 3.804680 20 C 2.207094 2.931901 3.315918 3.949819 2.487921 21 H 2.541621 3.405181 3.503182 4.475737 2.790474 22 C 3.516588 2.487969 2.714624 3.462159 2.931867 23 H 4.280541 2.790695 2.556163 3.783195 3.405263 11 12 13 14 15 11 H 0.000000 12 H 1.764744 0.000000 13 H 4.929366 4.205691 0.000000 14 H 4.266030 3.406806 2.621723 0.000000 15 C 5.021448 5.426082 3.707599 3.707701 0.000000 16 H 5.873148 6.439207 4.715330 4.715518 1.098945 17 H 5.409254 5.460890 3.121032 3.120955 1.098942 18 O 4.693467 5.199412 3.387266 4.187124 1.439666 19 O 4.080834 4.655800 4.187369 3.387854 1.439667 20 C 2.714434 3.462139 3.850926 3.277827 2.356732 21 H 2.555755 3.782945 4.919412 4.211211 3.123128 22 C 3.315736 3.949844 3.277718 3.850951 2.356723 23 H 3.503098 4.475849 4.211122 4.919464 3.122999 16 17 18 19 20 16 H 0.000000 17 H 1.863222 0.000000 18 O 2.055153 2.082968 0.000000 19 O 2.055138 2.082988 2.310492 0.000000 20 C 3.169496 2.929584 2.385911 1.446197 0.000000 21 H 3.685208 3.869777 3.125544 2.017112 1.106371 22 C 3.169424 2.929674 1.446203 2.385829 1.558492 23 H 3.684960 3.869798 2.017172 3.125249 2.251292 21 22 23 21 H 0.000000 22 C 2.251306 0.000000 23 H 2.466679 1.106364 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322126 1.1593891 1.0526361 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5238209058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.113280317453 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.003193129 -0.000959691 -0.000588147 2 1 -0.000420570 -0.000071670 -0.000070808 3 6 0.002086660 -0.000169098 -0.000245684 4 6 0.002078552 0.000168222 -0.000251329 5 6 -0.003204249 0.000955575 -0.000595222 6 1 -0.000422101 0.000071378 -0.000071599 7 6 -0.002517734 -0.000248779 0.001957700 8 1 0.000176704 -0.000044043 0.000315199 9 1 -0.000450426 0.000117203 0.000480370 10 6 -0.002522305 0.000249615 0.001961304 11 1 0.000177638 0.000044405 0.000316348 12 1 -0.000452404 -0.000117355 0.000481931 13 1 0.000987515 0.000160327 -0.000140998 14 1 0.000986382 -0.000159836 -0.000141994 15 6 0.002369846 0.000003007 0.000123377 16 1 0.000180165 0.000000743 0.000068435 17 1 0.000284385 -0.000000247 -0.000000503 18 8 0.001950388 -0.000284822 -0.000245506 19 8 0.001962090 0.000292712 -0.000229116 20 6 -0.000046756 -0.000205718 -0.001413210 21 1 0.000016259 -0.000114029 -0.000151424 22 6 -0.000043867 0.000198959 -0.001408274 23 1 0.000016955 0.000113142 -0.000150849 ------------------------------------------------------------------- Cartesian Forces: Max 0.003204249 RMS 0.001033899 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 = 0.000000570 at pt 24 Maximum DWI gradient std dev = 0.022144535 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 = 0.25319 NET REACTION COORDINATE UP TO THIS POINT = 4.37537 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776108 -1.301527 0.095135 2 1 0 0.764568 -2.407667 0.140936 3 6 0 0.642718 -0.670861 1.465275 4 6 0 0.642762 0.670347 1.465497 5 6 0 0.776131 1.301463 0.095564 6 1 0 0.764632 2.407587 0.141737 7 6 0 2.082991 -0.772661 -0.560858 8 1 0 2.180166 -1.164814 -1.587388 9 1 0 2.954169 -1.156692 -0.001290 10 6 0 2.082979 0.772772 -0.560667 11 1 0 2.180055 1.165175 -1.587113 12 1 0 2.954202 1.156683 -0.001089 13 1 0 0.544310 -1.310294 2.328292 14 1 0 0.544425 1.309494 2.328732 15 6 0 -2.312303 0.000041 0.315983 16 1 0 -3.358418 0.000011 -0.020618 17 1 0 -2.156634 0.000039 1.403949 18 8 0 -1.677148 -1.155944 -0.260525 19 8 0 -1.677233 1.156065 -0.260538 20 6 0 -0.388256 0.779101 -0.791463 21 1 0 -0.374059 1.232077 -1.800771 22 6 0 -0.388292 -0.778842 -0.791663 23 1 0 -0.374272 -1.231546 -1.801090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107148 0.000000 3 C 1.514205 2.187514 0.000000 4 C 2.404986 3.353128 1.341208 0.000000 5 C 2.602990 3.709425 2.404988 1.514203 0.000000 6 H 3.709424 4.815253 3.353126 2.187509 1.107146 7 C 1.554982 2.214497 2.487964 2.874482 2.537866 8 H 2.195666 2.556501 3.453475 3.879631 3.299419 9 H 2.185000 2.525770 2.780225 3.291222 3.285690 10 C 2.537854 3.513637 2.874521 2.487982 1.554993 11 H 3.299340 4.213663 3.879627 3.453484 2.195673 12 H 3.285749 4.185601 3.291367 2.780315 2.185016 13 H 2.245173 2.457086 1.078590 2.162649 3.443848 14 H 3.443845 4.318820 2.162643 1.078589 2.245171 15 C 3.358740 3.910861 3.240853 3.240849 3.358677 16 H 4.336093 4.777240 4.320537 4.320570 4.336101 17 H 3.465262 3.990698 2.879278 2.879187 3.465067 18 O 2.483174 2.773077 2.931803 3.420010 3.490591 19 O 3.490722 4.338635 3.420272 2.932148 2.483333 20 C 2.543779 3.514806 2.873702 2.483685 1.554181 21 H 3.366970 4.279536 3.914341 3.466694 2.218973 22 C 1.554167 2.202701 2.483628 2.873672 2.543762 23 H 2.218995 2.540016 3.466667 3.914351 3.367025 6 7 8 9 10 6 H 0.000000 7 C 3.513643 0.000000 8 H 4.213746 1.103173 0.000000 9 H 4.185524 1.104331 1.764894 0.000000 10 C 2.214504 1.545433 2.194959 2.189682 0.000000 11 H 2.556546 2.194955 2.329990 2.916360 1.103175 12 H 2.525742 2.189684 2.916304 2.313376 1.104330 13 H 4.318820 3.317194 4.246144 3.355289 3.879788 14 H 2.457081 3.879728 4.912621 4.161484 3.317205 15 C 3.910776 4.548025 5.016172 5.401335 4.547981 16 H 4.777272 5.522483 5.872606 6.417717 5.522465 17 H 3.990397 4.736239 5.395629 5.425222 4.736154 18 O 4.338531 3.791537 4.079156 4.638566 4.236577 19 O 2.773236 4.236680 4.693244 5.183236 3.791594 20 C 2.202721 2.927150 3.317996 3.942521 2.481998 21 H 2.540035 3.404916 3.509229 4.474533 2.790314 22 C 3.514797 2.482045 2.716455 3.455358 2.927123 23 H 4.279599 2.790501 2.564230 3.784627 3.405000 11 12 13 14 15 11 H 0.000000 12 H 1.764893 0.000000 13 H 4.912638 4.161679 0.000000 14 H 4.246170 3.355360 2.619788 0.000000 15 C 5.016033 5.401336 3.731837 3.731853 0.000000 16 H 5.872495 6.417744 4.739786 4.739872 1.098935 17 H 5.395449 5.425182 3.141096 3.140959 1.099047 18 O 4.693127 5.183141 3.414773 4.209279 1.439474 19 O 4.079038 4.638696 4.209539 3.415205 1.439472 20 C 2.716309 3.455327 3.868866 3.299520 2.352727 21 H 2.563908 3.784423 4.935202 4.231123 3.123355 22 C 3.317883 3.942528 3.299440 3.868847 2.352734 23 H 3.509223 4.474637 4.231051 4.935213 3.123262 16 17 18 19 20 16 H 0.000000 17 H 1.863780 0.000000 18 O 2.054375 2.082469 0.000000 19 O 2.054363 2.082483 2.312009 0.000000 20 C 3.165919 2.924711 2.384856 1.444106 0.000000 21 H 3.686913 3.868555 3.126186 2.018999 1.106386 22 C 3.165877 2.924791 1.444113 2.384812 1.557944 23 H 3.686725 3.868577 2.019045 3.125971 2.249943 21 22 23 21 H 0.000000 22 C 2.249955 0.000000 23 H 2.463623 1.106381 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299511 1.1649162 1.0565775 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7800268691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.113821353138 A.U. after 10 cycles NFock= 9 Conv=0.81D-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 -0.001179946 -0.000246021 -0.000120234 2 1 -0.000162668 -0.000002548 -0.000011145 3 6 0.001127256 -0.000106643 0.000069248 4 6 0.001121684 0.000106861 0.000066437 5 6 -0.001183802 0.000244525 -0.000124120 6 1 -0.000163375 0.000002340 -0.000011609 7 6 -0.000755594 -0.000107516 0.001070077 8 1 0.000053245 0.000008627 0.000153225 9 1 -0.000148936 0.000027457 0.000168378 10 6 -0.000755853 0.000109078 0.001072830 11 1 0.000053802 -0.000008301 0.000154040 12 1 -0.000149701 -0.000027665 0.000169067 13 1 0.000395794 0.000116207 -0.000148483 14 1 0.000394658 -0.000115485 -0.000148486 15 6 0.001094610 0.000001212 0.000535209 16 1 0.000065515 0.000000354 0.000173490 17 1 0.000227972 -0.000000222 0.000009992 18 8 0.000215541 -0.000043037 -0.000506213 19 8 0.000223636 0.000046852 -0.000495357 20 6 -0.000225813 -0.000021076 -0.000967218 21 1 -0.000011695 0.000005333 -0.000072803 22 6 -0.000225081 0.000015840 -0.000963896 23 1 -0.000011251 -0.000006172 -0.000072427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183802 RMS 0.000445759 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032217452 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 = 0.25507 NET REACTION COORDINATE UP TO THIS POINT = 4.63044 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768277 -1.302426 0.094095 2 1 0 0.752151 -2.408515 0.139642 3 6 0 0.650880 -0.670898 1.465444 4 6 0 0.650876 0.670406 1.465642 5 6 0 0.768274 1.302355 0.094486 6 1 0 0.752149 2.408430 0.140378 7 6 0 2.079097 -0.773137 -0.552382 8 1 0 2.186310 -1.165129 -1.577613 9 1 0 2.945513 -1.155911 0.015644 10 6 0 2.079094 0.773262 -0.552158 11 1 0 2.186293 1.165550 -1.577278 12 1 0 2.945517 1.155877 0.015966 13 1 0 0.574107 -1.309909 2.330701 14 1 0 0.574108 1.309155 2.331092 15 6 0 -2.300831 0.000046 0.326176 16 1 0 -3.354845 0.000052 0.015047 17 1 0 -2.117989 0.000004 1.410252 18 8 0 -1.679470 -1.154869 -0.267921 19 8 0 -1.679488 1.155005 -0.267843 20 6 0 -0.390352 0.779088 -0.797970 21 1 0 -0.374199 1.232938 -1.806731 22 6 0 -0.390388 -0.778882 -0.798144 23 1 0 -0.374366 -1.232501 -1.807009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107144 0.000000 3 C 1.514334 2.187995 0.000000 4 C 2.405617 3.353847 1.341304 0.000000 5 C 2.604782 3.711180 2.405626 1.514335 0.000000 6 H 3.711180 4.816945 3.353851 2.187991 1.107144 7 C 1.554455 2.216787 2.474243 2.862875 2.538575 8 H 2.196424 2.559646 3.444126 3.871453 3.300791 9 H 2.183571 2.528879 2.757263 3.271589 3.284762 10 C 2.538575 3.516116 2.862885 2.474248 1.554458 11 H 3.300783 4.216458 3.871459 3.444131 2.196427 12 H 3.284773 4.187009 3.271613 2.757285 2.183577 13 H 2.245031 2.457514 1.078378 2.162376 3.444166 14 H 3.444157 4.319169 2.162371 1.078377 2.245028 15 C 3.342113 3.893156 3.234300 3.234245 3.342020 16 H 4.324677 4.762786 4.312732 4.312702 4.324628 17 H 3.429158 3.956402 2.849525 2.849407 3.428975 18 O 2.478768 2.765957 2.944370 3.430362 3.487225 19 O 3.487337 4.333312 3.430572 2.944555 2.478817 20 C 2.543797 3.513580 2.882649 2.493974 1.553287 21 H 3.368451 4.279861 3.922054 3.475003 2.219164 22 C 1.553285 2.200124 2.493939 2.882602 2.543783 23 H 2.219171 2.538012 3.474979 3.922043 3.368502 6 7 8 9 10 6 H 0.000000 7 C 3.516117 0.000000 8 H 4.216472 1.102838 0.000000 9 H 4.186996 1.104467 1.764920 0.000000 10 C 2.216792 1.546399 2.195544 2.189701 0.000000 11 H 2.559661 2.195543 2.330679 2.915990 1.102839 12 H 2.528879 2.189703 2.915983 2.311788 1.104467 13 H 4.319173 3.296254 4.230258 3.317646 3.862054 14 H 2.457505 3.862040 4.898903 4.130547 3.296255 15 C 3.893009 4.533591 5.011635 5.381152 4.533551 16 H 4.762708 5.517927 5.882059 6.405526 5.517904 17 H 3.956107 4.697362 5.367669 5.377744 4.697285 18 O 4.333194 3.788596 4.081624 4.633668 4.233826 19 O 2.765967 4.233870 4.694989 5.177967 3.788602 20 C 2.200127 2.927097 3.320695 3.941343 2.481657 21 H 2.538045 3.408282 3.515598 4.477515 2.793547 22 C 3.513569 2.481690 2.719583 3.454365 2.927114 23 H 4.279922 2.793669 2.571814 3.788078 3.408402 11 12 13 14 15 11 H 0.000000 12 H 1.764920 0.000000 13 H 4.898913 4.130579 0.000000 14 H 4.230263 3.317662 2.619064 0.000000 15 C 5.011569 5.381110 3.741573 3.741487 0.000000 16 H 5.882014 6.405504 4.744988 4.744942 1.098975 17 H 5.367558 5.377654 3.132168 3.131965 1.099387 18 O 4.694985 5.177899 3.443179 4.231417 1.439746 19 O 4.081543 4.633704 4.231657 3.443388 1.439742 20 C 2.719517 3.454342 3.883641 3.316953 2.349583 21 H 2.571635 3.787964 4.948100 4.245783 3.127496 22 C 3.320715 3.941361 3.316913 3.883589 2.349600 23 H 3.515736 4.477634 4.245732 4.948080 3.127446 16 17 18 19 20 16 H 0.000000 17 H 1.864513 0.000000 18 O 2.054457 2.083817 0.000000 19 O 2.054449 2.083822 2.309874 0.000000 20 C 3.171137 2.909973 2.383897 1.443683 0.000000 21 H 3.704475 3.861335 3.126226 2.019413 1.106273 22 C 3.171123 2.910031 1.443688 2.383887 1.557970 23 H 3.704366 3.861355 2.019434 3.126110 2.250535 21 22 23 21 H 0.000000 22 C 2.250539 0.000000 23 H 2.465439 1.106271 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281804 1.1668971 1.0586631 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8800737969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.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) = -0.114008577608 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 -0.000132390 0.000002102 0.000036928 2 1 -0.000015939 0.000010111 0.000003779 3 6 0.000104316 -0.000051295 0.000076947 4 6 0.000103376 0.000052225 0.000076053 5 6 -0.000132282 -0.000002049 0.000035435 6 1 -0.000016013 -0.000010208 0.000003572 7 6 -0.000029571 -0.000020542 0.000179209 8 1 0.000009811 0.000005660 0.000041595 9 1 -0.000026690 0.000004966 0.000015945 10 6 -0.000028670 0.000021090 0.000180330 11 1 0.000010091 -0.000005634 0.000042174 12 1 -0.000027087 -0.000005223 0.000016063 13 1 0.000051661 0.000053035 -0.000091491 14 1 0.000051395 -0.000052363 -0.000091060 15 6 0.000457878 -0.000000795 0.000507402 16 1 0.000188669 0.000000016 0.000187461 17 1 0.000121346 -0.000000264 -0.000159807 18 8 -0.000304474 0.000197240 -0.000396128 19 8 -0.000301544 -0.000196360 -0.000392280 20 6 -0.000049022 0.000005971 -0.000128555 21 1 0.000007179 0.000000411 -0.000007782 22 6 -0.000049363 -0.000007540 -0.000128123 23 1 0.000007321 -0.000000554 -0.000007668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507402 RMS 0.000140684 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 = 0.000000236 at pt 15 Maximum DWI gradient std dev = 0.088143044 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 = 0.24027 NET REACTION COORDINATE UP TO THIS POINT = 4.87071 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765479 -1.302405 0.094018 2 1 0 0.748733 -2.408475 0.139616 3 6 0 0.649320 -0.670895 1.465492 4 6 0 0.649317 0.670461 1.465673 5 6 0 0.765491 1.302346 0.094372 6 1 0 0.748748 2.408404 0.140275 7 6 0 2.078396 -0.773221 -0.548417 8 1 0 2.189047 -1.165184 -1.573200 9 1 0 2.942907 -1.155932 0.022519 10 6 0 2.078416 0.773330 -0.548183 11 1 0 2.189108 1.165600 -1.572844 12 1 0 2.942918 1.155847 0.022895 13 1 0 0.575893 -1.309903 2.330803 14 1 0 0.575889 1.309233 2.331158 15 6 0 -2.285058 0.000021 0.342997 16 1 0 -3.349276 0.000055 0.069083 17 1 0 -2.063837 -0.000072 1.420230 18 8 0 -1.683318 -1.152265 -0.277111 19 8 0 -1.683297 1.152391 -0.276922 20 6 0 -0.390654 0.779416 -0.801496 21 1 0 -0.372208 1.233772 -1.809823 22 6 0 -0.390687 -0.779220 -0.801675 23 1 0 -0.372312 -1.233346 -1.810107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.514344 2.187925 0.000000 4 C 2.405645 3.353827 1.341355 0.000000 5 C 2.604751 3.711135 2.405648 1.514345 0.000000 6 H 3.711135 4.816879 3.353828 2.187924 1.107136 7 C 1.554512 2.217081 2.471549 2.860601 2.538676 8 H 2.196586 2.560081 3.442198 3.869768 3.300911 9 H 2.183520 2.529224 2.752812 3.267867 3.284727 10 C 2.538681 3.516391 2.860592 2.471542 1.554512 11 H 3.300939 4.216778 3.869773 3.442195 2.196588 12 H 3.284708 4.187179 3.267822 2.752783 2.183520 13 H 2.244818 2.457242 1.078187 2.162332 3.444040 14 H 3.444038 4.319038 2.162331 1.078187 2.244818 15 C 3.326271 3.878931 3.212584 3.212545 3.326216 16 H 4.316043 4.753911 4.288228 4.288199 4.316006 17 H 3.385253 3.918027 2.795224 2.795154 3.385157 18 O 2.481307 2.768863 2.951200 3.435230 3.487087 19 O 3.487137 4.332210 3.435329 2.951268 2.481312 20 C 2.544124 3.513765 2.885166 2.496691 1.553289 21 H 3.369145 4.280513 3.924151 3.477026 2.219239 22 C 1.553289 2.199722 2.496676 2.885143 2.544124 23 H 2.219241 2.537536 3.477014 3.924148 3.369180 6 7 8 9 10 6 H 0.000000 7 C 3.516390 0.000000 8 H 4.216751 1.102751 0.000000 9 H 4.187205 1.104452 1.764854 0.000000 10 C 2.217083 1.546551 2.195617 2.189771 0.000000 11 H 2.560073 2.195618 2.330784 2.915975 1.102751 12 H 2.529241 2.189772 2.915995 2.311779 1.104452 13 H 4.319039 3.291725 4.226636 3.309779 3.858238 14 H 2.457240 3.858250 4.895818 4.124273 3.291715 15 C 3.878838 4.520205 5.004711 5.363819 4.520190 16 H 4.753842 5.517145 5.893038 6.397659 5.517138 17 H 3.917866 4.650960 5.329647 5.325138 4.650920 18 O 4.332149 3.790484 4.083531 4.635920 4.234623 19 O 2.768839 4.234623 4.695375 5.178783 3.790482 20 C 2.199721 2.927616 3.321423 3.941726 2.482037 21 H 2.537555 3.409491 3.517245 4.478633 2.794513 22 C 3.513763 2.482045 2.720156 3.454570 2.927650 23 H 4.280550 2.794557 2.573195 3.788825 3.409584 11 12 13 14 15 11 H 0.000000 12 H 1.764854 0.000000 13 H 4.895819 4.124218 0.000000 14 H 4.226623 3.309749 2.619136 0.000000 15 C 5.004717 5.363780 3.721870 3.721806 0.000000 16 H 5.893057 6.397632 4.715752 4.715702 1.098903 17 H 5.329618 5.325063 3.084311 3.084189 1.099713 18 O 4.695435 5.178749 3.453998 4.238638 1.440273 19 O 4.083517 4.635922 4.238758 3.454071 1.440269 20 C 2.720163 3.454566 3.887257 3.320909 2.346506 21 H 2.573160 3.788799 4.951158 4.248801 3.133013 22 C 3.321502 3.941741 3.320891 3.887229 2.346515 23 H 3.517401 4.478716 4.248775 4.951148 3.132993 16 17 18 19 20 16 H 0.000000 17 H 1.864926 0.000000 18 O 2.055020 2.086458 0.000000 19 O 2.055014 2.086458 2.304656 0.000000 20 C 3.180999 2.888461 2.382719 1.444028 0.000000 21 H 3.730319 3.849314 3.124322 2.018752 1.106121 22 C 3.180996 2.888488 1.444030 2.382715 1.558636 23 H 3.730274 3.849324 2.018758 3.124272 2.251408 21 22 23 21 H 0.000000 22 C 2.251409 0.000000 23 H 2.467118 1.106120 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267716 1.1685055 1.0611431 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9878684170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoIRC.chk" B after Tr= 0.000697 0.000000 0.000951 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) = -0.114056289692 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 -0.000014330 -0.000001318 -0.000009644 2 1 -0.000000634 0.000000621 -0.000000548 3 6 -0.000016001 -0.000007802 -0.000003172 4 6 -0.000015832 0.000008279 -0.000003306 5 6 -0.000013981 0.000001449 -0.000009894 6 1 -0.000000581 -0.000000608 -0.000000591 7 6 0.000000777 -0.000001726 0.000021941 8 1 0.000000948 0.000000806 0.000005041 9 1 -0.000003571 0.000000723 0.000001648 10 6 0.000000859 0.000001529 0.000021668 11 1 0.000000937 -0.000000891 0.000005103 12 1 -0.000003625 -0.000000753 0.000001563 13 1 -0.000001796 0.000000783 -0.000002468 14 1 -0.000001772 -0.000000722 -0.000002484 15 6 0.000049725 -0.000001130 0.000035237 16 1 0.000384783 -0.000000147 0.000095015 17 1 -0.000056428 -0.000000194 -0.000373196 18 8 -0.000126478 0.000216220 0.000145412 19 8 -0.000126049 -0.000215057 0.000145946 20 6 -0.000032454 0.000007557 -0.000035629 21 1 0.000004049 -0.000003631 -0.000000896 22 6 -0.000032670 -0.000007692 -0.000035900 23 1 0.000004121 0.000003704 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384783 RMS 0.000083212 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 = 0.000000808 at pt 23 Maximum DWI gradient std dev = 0.428449783 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 = 0.25108 NET REACTION COORDINATE UP TO THIS POINT = 5.12180 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000328 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 -5.12180 2 -0.10785 -4.87071 3 -0.10767 -4.63044 4 -0.10712 -4.37537 5 -0.10601 -4.12219 6 -0.10389 -3.86694 7 -0.10036 -3.60973 8 -0.09539 -3.35205 9 -0.08915 -3.09425 10 -0.08184 -2.83640 11 -0.07369 -2.57855 12 -0.06491 -2.32069 13 -0.05570 -2.06283 14 -0.04626 -1.80497 15 -0.03681 -1.54712 16 -0.02758 -1.28928 17 -0.01889 -1.03143 18 -0.01117 -0.77359 19 -0.00505 -0.51574 20 -0.00121 -0.25789 21 0.00000 0.00000 22 -0.00096 0.25780 23 -0.00328 0.51556 24 -0.00631 0.77335 25 -0.00962 1.03115 26 -0.01298 1.28896 27 -0.01627 1.54678 28 -0.01940 1.80462 29 -0.02235 2.06247 30 -0.02508 2.32033 31 -0.02760 2.57819 32 -0.02991 2.83606 33 -0.03201 3.09394 34 -0.03392 3.35181 35 -0.03565 3.60969 36 -0.03721 3.86756 37 -0.03860 4.12543 38 -0.03986 4.38329 39 -0.04098 4.64115 40 -0.04198 4.89901 41 -0.04288 5.15686 42 -0.04368 5.41470 43 -0.04440 5.67255 44 -0.04505 5.93040 45 -0.04563 6.18825 46 -0.04615 6.44612 47 -0.04661 6.70399 48 -0.04704 6.96186 49 -0.04741 7.21975 50 -0.04776 7.47763 51 -0.04806 7.73553 52 -0.04833 7.99342 53 -0.04858 8.25132 54 -0.04880 8.50921 55 -0.04899 8.76711 56 -0.04916 9.02501 57 -0.04931 9.28291 58 -0.04945 9.54081 59 -0.04956 9.79871 60 -0.04966 10.05661 61 -0.04975 10.31452 62 -0.04983 10.57242 63 -0.04989 10.83032 64 -0.04994 11.08823 65 -0.04999 11.34613 66 -0.05003 11.60402 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765479 -1.302405 0.094018 2 1 0 0.748733 -2.408475 0.139616 3 6 0 0.649320 -0.670895 1.465492 4 6 0 0.649317 0.670461 1.465673 5 6 0 0.765491 1.302346 0.094372 6 1 0 0.748748 2.408404 0.140275 7 6 0 2.078396 -0.773221 -0.548417 8 1 0 2.189047 -1.165184 -1.573200 9 1 0 2.942907 -1.155932 0.022519 10 6 0 2.078416 0.773330 -0.548183 11 1 0 2.189108 1.165600 -1.572844 12 1 0 2.942918 1.155847 0.022895 13 1 0 0.575893 -1.309903 2.330803 14 1 0 0.575889 1.309233 2.331158 15 6 0 -2.285058 0.000021 0.342997 16 1 0 -3.349276 0.000055 0.069083 17 1 0 -2.063837 -0.000072 1.420230 18 8 0 -1.683318 -1.152265 -0.277111 19 8 0 -1.683297 1.152391 -0.276922 20 6 0 -0.390654 0.779416 -0.801496 21 1 0 -0.372208 1.233772 -1.809823 22 6 0 -0.390687 -0.779220 -0.801675 23 1 0 -0.372312 -1.233346 -1.810107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.514344 2.187925 0.000000 4 C 2.405645 3.353827 1.341355 0.000000 5 C 2.604751 3.711135 2.405648 1.514345 0.000000 6 H 3.711135 4.816879 3.353828 2.187924 1.107136 7 C 1.554512 2.217081 2.471549 2.860601 2.538676 8 H 2.196586 2.560081 3.442198 3.869768 3.300911 9 H 2.183520 2.529224 2.752812 3.267867 3.284727 10 C 2.538681 3.516391 2.860592 2.471542 1.554512 11 H 3.300939 4.216778 3.869773 3.442195 2.196588 12 H 3.284708 4.187179 3.267822 2.752783 2.183520 13 H 2.244818 2.457242 1.078187 2.162332 3.444040 14 H 3.444038 4.319038 2.162331 1.078187 2.244818 15 C 3.326271 3.878931 3.212584 3.212545 3.326216 16 H 4.316043 4.753911 4.288228 4.288199 4.316006 17 H 3.385253 3.918027 2.795224 2.795154 3.385157 18 O 2.481307 2.768863 2.951200 3.435230 3.487087 19 O 3.487137 4.332210 3.435329 2.951268 2.481312 20 C 2.544124 3.513765 2.885166 2.496691 1.553289 21 H 3.369145 4.280513 3.924151 3.477026 2.219239 22 C 1.553289 2.199722 2.496676 2.885143 2.544124 23 H 2.219241 2.537536 3.477014 3.924148 3.369180 6 7 8 9 10 6 H 0.000000 7 C 3.516390 0.000000 8 H 4.216751 1.102751 0.000000 9 H 4.187205 1.104452 1.764854 0.000000 10 C 2.217083 1.546551 2.195617 2.189771 0.000000 11 H 2.560073 2.195618 2.330784 2.915975 1.102751 12 H 2.529241 2.189772 2.915995 2.311779 1.104452 13 H 4.319039 3.291725 4.226636 3.309779 3.858238 14 H 2.457240 3.858250 4.895818 4.124273 3.291715 15 C 3.878838 4.520205 5.004711 5.363819 4.520190 16 H 4.753842 5.517145 5.893038 6.397659 5.517138 17 H 3.917866 4.650960 5.329647 5.325138 4.650920 18 O 4.332149 3.790484 4.083531 4.635920 4.234623 19 O 2.768839 4.234623 4.695375 5.178783 3.790482 20 C 2.199721 2.927616 3.321423 3.941726 2.482037 21 H 2.537555 3.409491 3.517245 4.478633 2.794513 22 C 3.513763 2.482045 2.720156 3.454570 2.927650 23 H 4.280550 2.794557 2.573195 3.788825 3.409584 11 12 13 14 15 11 H 0.000000 12 H 1.764854 0.000000 13 H 4.895819 4.124218 0.000000 14 H 4.226623 3.309749 2.619136 0.000000 15 C 5.004717 5.363780 3.721870 3.721806 0.000000 16 H 5.893057 6.397632 4.715752 4.715702 1.098903 17 H 5.329618 5.325063 3.084311 3.084189 1.099713 18 O 4.695435 5.178749 3.453998 4.238638 1.440273 19 O 4.083517 4.635922 4.238758 3.454071 1.440269 20 C 2.720163 3.454566 3.887257 3.320909 2.346506 21 H 2.573160 3.788799 4.951158 4.248801 3.133013 22 C 3.321502 3.941741 3.320891 3.887229 2.346515 23 H 3.517401 4.478716 4.248775 4.951148 3.132993 16 17 18 19 20 16 H 0.000000 17 H 1.864926 0.000000 18 O 2.055020 2.086458 0.000000 19 O 2.055014 2.086458 2.304656 0.000000 20 C 3.180999 2.888461 2.382719 1.444028 0.000000 21 H 3.730319 3.849314 3.124322 2.018752 1.106121 22 C 3.180996 2.888488 1.444030 2.382715 1.558636 23 H 3.730274 3.849324 2.018758 3.124272 2.251408 21 22 23 21 H 0.000000 22 C 2.251409 0.000000 23 H 2.467118 1.106120 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267716 1.1685055 1.0611431 ********************************************************************** 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 -0.80242 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58682 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 4.122501 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159081 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159091 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122501 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858974 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.271159 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858614 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854599 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854599 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773294 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.865742 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.883922 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483924 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483919 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.899111 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862706 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.899109 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862709 Mulliken charges: 1 1 C -0.122501 2 H 0.141026 3 C -0.159081 4 C -0.159091 5 C -0.122501 6 H 0.141026 7 C -0.271159 8 H 0.132150 9 H 0.141386 10 C -0.271159 11 H 0.132150 12 H 0.141386 13 H 0.145401 14 H 0.145401 15 C 0.226706 16 H 0.134258 17 H 0.116078 18 O -0.483924 19 O -0.483919 20 C 0.100889 21 H 0.137294 22 C 0.100891 23 H 0.137291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018525 3 C -0.013680 4 C -0.013691 5 C 0.018526 7 C 0.002377 10 C 0.002378 15 C 0.477043 18 O -0.483924 19 O -0.483919 20 C 0.238183 22 C 0.238182 APT charges: 1 1 C -0.122501 2 H 0.141026 3 C -0.159081 4 C -0.159091 5 C -0.122501 6 H 0.141026 7 C -0.271159 8 H 0.132150 9 H 0.141386 10 C -0.271159 11 H 0.132150 12 H 0.141386 13 H 0.145401 14 H 0.145401 15 C 0.226706 16 H 0.134258 17 H 0.116078 18 O -0.483924 19 O -0.483919 20 C 0.100889 21 H 0.137294 22 C 0.100891 23 H 0.137291 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018525 3 C -0.013680 4 C -0.013691 5 C 0.018526 7 C 0.002377 10 C 0.002378 15 C 0.477043 18 O -0.483924 19 O -0.483919 20 C 0.238183 22 C 0.238182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2727 Y= 0.0000 Z= -0.0531 Tot= 2.2733 N-N= 3.879878684170D+02 E-N=-6.995779584720D+02 KE=-3.767440108391D+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 43.106 This type of calculation cannot be archived. A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 1 hours 28 minutes 12.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 13:26:21 2017.