Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7532. 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 14-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exe rcise2_TSpm6_endo_opt_IRC_pm6_trial2.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; --------------------------------------- exercise2_TSpm6_endo_opt_IRC_pm6_trial2 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.8483 1.09907 0. C -2.84794 2.50704 0.00029 C -3.23781 3.16004 -1.16125 C -4.32854 2.57511 -2.02647 C -4.32887 1.03254 -2.02685 C -3.23865 0.4467 -1.16166 H -2.38663 0.55339 0.81764 H -2.3861 3.05218 0.81817 H -3.08322 4.23343 -1.26306 H -5.30195 2.94079 -1.6344 H -5.30255 0.66707 -1.63526 H -3.08436 -0.62665 -1.26408 H -4.26611 2.96111 -3.06071 H -4.26631 0.64702 -3.06127 C -1.62513 1.104 -2.40843 C -1.62512 2.50334 -2.40796 C 0.15636 1.80317 -1.12423 H -1.95267 0.38943 -3.13912 H -1.95214 3.2182 -3.13864 H 1.20192 1.80315 -1.45673 H -0.00997 1.80286 -0.03905 O -0.49829 2.96762 -1.6959 O -0.49854 0.63912 -1.69655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848297 1.099071 0.000000 2 6 0 -2.847941 2.507037 0.000288 3 6 0 -3.237806 3.160037 -1.161248 4 6 0 -4.328540 2.575105 -2.026470 5 6 0 -4.328870 1.032537 -2.026855 6 6 0 -3.238650 0.446699 -1.161658 7 1 0 -2.386633 0.553394 0.817644 8 1 0 -2.386095 3.052178 0.818171 9 1 0 -3.083220 4.233427 -1.263062 10 1 0 -5.301946 2.940789 -1.634396 11 1 0 -5.302552 0.667065 -1.635261 12 1 0 -3.084357 -0.626655 -1.264080 13 1 0 -4.266111 2.961105 -3.060705 14 1 0 -4.266314 0.647023 -3.061267 15 6 0 -1.625132 1.103998 -2.408431 16 6 0 -1.625120 2.503335 -2.407960 17 6 0 0.156360 1.803166 -1.124231 18 1 0 -1.952668 0.389431 -3.139117 19 1 0 -1.952140 3.218200 -3.138642 20 1 0 1.201916 1.803145 -1.456733 21 1 0 -0.009969 1.802855 -0.039046 22 8 0 -0.498291 2.967623 -1.695904 23 8 0 -0.498538 0.639121 -1.696547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407966 0.000000 3 C 2.397456 1.388369 0.000000 4 C 2.911422 2.510887 1.510118 0.000000 5 C 2.510909 2.911462 2.542824 1.542568 0.000000 6 C 1.388313 2.397450 2.713338 2.542808 1.510083 7 H 1.086020 2.167394 3.381582 3.993407 3.477504 8 H 2.167409 1.086008 2.157578 3.477452 3.993432 9 H 3.387433 2.152169 1.089233 2.209897 3.518625 10 H 3.476143 2.980348 2.128993 1.111290 2.177688 11 H 2.980617 3.476440 3.271509 2.177696 1.111293 12 H 2.152151 3.387410 3.791195 3.518593 2.209877 13 H 3.852958 3.403977 2.169083 1.105683 2.189100 14 H 3.403891 3.852863 3.314082 2.189104 1.105686 15 C 2.701240 3.043962 2.895424 3.101365 2.731466 16 C 3.044075 2.700919 2.141566 2.731147 3.101411 17 C 3.284450 3.284174 3.655521 4.639424 4.639600 18 H 3.340628 3.891225 3.638654 3.414663 2.701305 19 H 3.891642 3.340822 2.359323 2.701439 3.414973 20 H 4.361424 4.361160 4.651838 5.613062 5.613241 21 H 2.924541 2.924296 3.676984 4.816252 4.816397 22 O 3.448203 2.934291 2.797825 3.864473 4.304349 23 O 2.934483 3.447906 3.761004 4.304161 3.864625 6 7 8 9 10 6 C 0.000000 7 H 2.157534 0.000000 8 H 3.381582 2.498784 0.000000 9 H 3.791273 4.284532 2.492562 0.000000 10 H 3.271262 4.495687 3.811782 2.594522 0.000000 11 H 2.128979 3.812119 4.495978 4.216978 2.273724 12 H 1.089213 2.492571 4.284525 4.860082 4.216811 13 H 3.314256 4.936710 4.311431 2.499911 1.762874 14 H 2.169041 4.311371 4.936601 4.182768 2.893071 15 C 2.142411 3.360150 3.845183 3.637474 4.182331 16 C 2.895945 3.845347 3.359797 2.535757 3.782700 17 C 3.656159 3.435058 3.434681 4.052200 5.598889 18 H 2.359528 3.983863 4.789385 4.424255 4.471160 19 H 3.639339 4.789799 3.983999 2.414090 3.682515 20 H 4.652488 4.428584 4.428216 4.930129 6.605000 21 H 3.677472 2.818440 2.818085 4.104969 5.643142 22 O 3.761654 3.963869 3.145080 2.910579 4.804124 23 O 2.798454 3.145379 3.963524 4.448317 5.326750 11 12 13 14 15 11 H 0.000000 12 H 2.594586 0.000000 13 H 2.892874 4.182873 0.000000 14 H 1.762862 2.499832 2.314082 0.000000 15 C 3.783136 2.536540 3.293794 2.758779 0.000000 16 C 4.182399 3.637949 2.758707 3.293723 1.399337 17 C 5.599250 4.052880 4.964776 4.964758 2.304717 18 H 3.682443 2.414314 3.460011 2.329243 1.073214 19 H 4.471432 4.424795 2.329514 3.460107 2.260529 20 H 6.605350 4.930840 5.814888 5.814868 3.063778 21 H 5.643523 4.105495 5.346654 5.346610 2.951464 22 O 5.327022 4.448937 4.007392 4.631134 2.291411 23 O 4.804486 2.911302 4.631106 4.007326 1.411419 16 17 18 19 20 16 C 0.000000 17 C 2.304749 0.000000 18 H 2.260635 3.241359 0.000000 19 H 1.073252 3.241288 2.828769 0.000000 20 H 3.063859 1.097153 3.844529 3.844381 0.000000 21 H 2.951464 1.097858 3.922026 3.922082 1.865074 22 O 1.411499 1.453044 3.293198 2.063482 2.074588 23 O 2.291416 1.453079 2.063455 3.293060 2.074610 21 22 23 21 H 0.000000 22 O 2.083344 0.000000 23 O 2.083335 2.328502 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533691 1.0814108 0.9942710 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1408823426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.615376628400E-02 A.U. after 18 cycles NFock= 17 Conv=0.51D-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=8.13D-06 Max=8.30D-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=6.03D-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 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174374 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174558 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096567 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264580 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264528 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096768 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856695 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856681 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867944 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857818 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857824 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867935 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870733 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870738 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993870 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993839 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786555 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825319 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825338 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871903 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873672 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425924 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425837 Mulliken charges: 1 1 C -0.174374 2 C -0.174558 3 C -0.096567 4 C -0.264580 5 C -0.264528 6 C -0.096768 7 H 0.143305 8 H 0.143319 9 H 0.132056 10 H 0.142182 11 H 0.142176 12 H 0.132065 13 H 0.129267 14 H 0.129262 15 C 0.006130 16 C 0.006161 17 C 0.213445 18 H 0.174681 19 H 0.174662 20 H 0.128097 21 H 0.126328 22 O -0.425924 23 O -0.425837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031069 2 C -0.031240 3 C 0.035489 4 C 0.006869 5 C 0.006910 6 C 0.035297 15 C 0.180811 16 C 0.180823 17 C 0.467871 22 O -0.425924 23 O -0.425837 APT charges: 1 1 C -0.174374 2 C -0.174558 3 C -0.096567 4 C -0.264580 5 C -0.264528 6 C -0.096768 7 H 0.143305 8 H 0.143319 9 H 0.132056 10 H 0.142182 11 H 0.142176 12 H 0.132065 13 H 0.129267 14 H 0.129262 15 C 0.006130 16 C 0.006161 17 C 0.213445 18 H 0.174681 19 H 0.174662 20 H 0.128097 21 H 0.126328 22 O -0.425924 23 O -0.425837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031069 2 C -0.031240 3 C 0.035489 4 C 0.006869 5 C 0.006910 6 C 0.035297 15 C 0.180811 16 C 0.180823 17 C 0.467871 22 O -0.425924 23 O -0.425837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1532 Y= 0.0001 Z= -0.8205 Tot= 1.4153 N-N= 3.821408823426D+02 E-N=-6.880743070066D+02 KE=-3.752891162751D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.132 0.004 83.072 -0.866 0.013 68.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016596 0.000032852 0.000014699 2 6 0.000012495 -0.000028615 0.000003860 3 6 -0.000006303 0.000008399 -0.000007168 4 6 0.000001325 -0.000003229 0.000001786 5 6 -0.000002875 0.000003063 0.000000510 6 6 0.000001170 -0.000010102 -0.000020526 7 1 -0.000002799 0.000000368 0.000001233 8 1 -0.000001449 0.000000126 0.000001051 9 1 -0.000001875 0.000000248 0.000001324 10 1 -0.000000459 0.000002850 -0.000002743 11 1 -0.000000450 -0.000001742 -0.000002235 12 1 -0.000003285 -0.000002612 0.000002220 13 1 0.000002206 -0.000002315 -0.000000529 14 1 0.000001836 0.000002670 -0.000001605 15 6 -0.000007391 -0.000024374 0.000009604 16 6 -0.000002720 0.000025598 0.000000825 17 6 -0.000001358 -0.000001528 0.000003966 18 1 -0.000002896 -0.000000497 -0.000007085 19 1 -0.000002803 -0.000000042 -0.000000829 20 1 -0.000000392 -0.000000111 -0.000000396 21 1 0.000000371 0.000000137 0.000000324 22 8 -0.000002477 0.000000068 -0.000002173 23 8 0.000003529 -0.000001212 0.000003886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032852 RMS 0.000008428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637093 -0.698737 1.451384 2 6 0 -0.636739 0.697979 1.451670 3 6 0 -1.015576 1.352679 0.274311 4 6 0 -2.119440 0.771784 -0.578183 5 6 0 -2.119770 -0.771006 -0.578568 6 6 0 -1.016431 -1.352809 0.273915 7 1 0 -0.187480 -1.252594 2.270277 8 1 0 -0.186943 1.251307 2.270803 9 1 0 -0.871878 2.428931 0.185191 10 1 0 -3.090553 1.138214 -0.182943 11 1 0 -3.091163 -1.137225 -0.183812 12 1 0 -0.873000 -2.429020 0.184164 13 1 0 -2.060124 1.157270 -1.613110 14 1 0 -2.060324 -1.156004 -1.613672 15 6 0 0.571963 -0.706467 -0.948690 16 6 0 0.571962 0.706936 -0.948207 17 6 0 2.365326 -0.000265 0.323590 18 1 0 0.271807 -1.407218 -1.706608 19 1 0 0.272341 1.407978 -1.706131 20 1 0 3.410895 -0.000287 -0.009068 21 1 0 2.199687 -0.000579 1.408904 22 8 0 1.711461 1.163781 -0.248295 23 8 0 1.711212 -1.163901 -0.248940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396716 0.000000 3 C 2.395216 1.399402 0.000000 4 C 2.911860 2.514787 1.510861 0.000000 5 C 2.514809 2.911901 2.541001 1.542790 0.000000 6 C 1.399336 2.395204 2.705489 2.540983 1.510821 7 H 1.086045 2.162564 3.384830 3.993032 3.475858 8 H 2.162580 1.086032 2.163998 3.475803 3.993054 9 H 3.382407 2.157650 1.089453 2.210269 3.518545 10 H 3.473454 2.981102 2.135557 1.110650 2.178085 11 H 2.981376 3.473755 3.273769 2.178093 1.110654 12 H 2.157632 3.382382 3.785459 3.518513 2.210251 13 H 3.854984 3.410257 2.166016 1.105980 2.189082 14 H 3.410169 3.854889 3.308999 2.189087 1.105983 15 C 2.687421 3.032352 2.873342 3.092920 2.717827 16 C 3.032452 2.687089 2.105187 2.717493 3.092955 17 C 3.282423 3.282149 3.641893 4.639222 4.639398 18 H 3.361690 3.902823 3.632964 3.426289 2.719721 19 H 3.903232 3.361880 2.363036 2.719858 3.426597 20 H 4.359697 4.359434 4.637291 5.612895 5.613074 21 H 2.921737 2.921493 3.668313 4.816629 4.816774 22 O 3.445807 2.936136 2.783079 3.865008 4.304743 23 O 2.936327 3.445510 3.747311 4.304553 3.865158 6 7 8 9 10 6 C 0.000000 7 H 2.163946 0.000000 8 H 3.384824 2.503901 0.000000 9 H 3.785542 4.285978 2.491126 0.000000 10 H 3.273514 4.490221 3.803236 2.593066 0.000000 11 H 2.135534 3.803583 4.490514 4.216499 2.275439 12 H 1.089430 2.491141 4.285970 4.857951 4.216333 13 H 3.309177 4.939123 4.313053 2.502586 1.762817 14 H 2.165971 4.312997 4.939013 4.183309 2.893405 15 C 2.106067 3.352128 3.843690 3.633329 4.171718 16 C 2.873869 3.843846 3.351761 2.516850 3.766384 17 C 3.642544 3.445974 3.445598 4.049646 5.596366 18 H 2.363258 4.006303 4.806038 4.427522 4.483998 19 H 3.633657 4.806444 4.006432 2.434889 3.701612 20 H 4.637954 4.439819 4.439452 4.927573 6.602669 21 H 3.668807 2.829853 2.829503 4.102987 5.640697 22 O 3.747976 3.973418 3.155543 2.908978 4.802526 23 O 2.783721 3.155844 3.973075 4.446264 5.325507 11 12 13 14 15 11 H 0.000000 12 H 2.593143 0.000000 13 H 2.893206 4.183411 0.000000 14 H 1.762805 2.502504 2.313273 0.000000 15 C 3.766840 2.517631 3.292848 2.751949 0.000000 16 C 4.171776 3.633785 2.751868 3.292768 1.413402 17 C 5.596732 4.050314 4.967423 4.967403 2.309452 18 H 3.701536 2.435093 3.467454 2.347463 1.074981 19 H 4.484270 4.428044 2.347744 3.467546 2.265914 20 H 6.603024 4.928269 5.817640 5.817618 3.072640 21 H 5.641082 4.103501 5.349689 5.349642 2.950596 22 O 5.325785 4.446873 4.010936 4.633791 2.299312 23 O 4.802891 2.909683 4.633764 4.010866 1.413076 16 17 18 19 20 16 C 0.000000 17 C 2.309491 0.000000 18 H 2.266034 3.237907 0.000000 19 H 1.075027 3.237823 2.815196 0.000000 20 H 3.072732 1.097213 3.836010 3.835851 0.000000 21 H 2.950599 1.097882 3.924509 3.924556 1.864851 22 O 1.413167 1.452445 3.287753 2.063004 2.073731 23 O 2.299324 1.452482 2.062980 3.287600 2.073755 21 22 23 21 H 0.000000 22 O 2.083365 0.000000 23 O 2.083356 2.327682 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9575039 1.0843994 0.9967749 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2996522075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= 4.175747 -3.407993 2.737061 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) = -0.736942151326E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-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=5.88D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.12D-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 0.001385898 0.005127680 0.003354435 2 6 0.001379968 -0.005125325 0.003341049 3 6 0.010138278 -0.002744835 -0.011315709 4 6 -0.000690365 0.000106784 0.000140328 5 6 -0.000694972 -0.000106315 0.000138938 6 6 0.010136910 0.002742846 -0.011319070 7 1 -0.000802228 -0.000160243 0.000281901 8 1 -0.000800905 0.000161135 0.000281576 9 1 0.000009363 -0.000075005 0.000067048 10 1 0.000087964 0.000052949 0.000174827 11 1 0.000087631 -0.000051870 0.000175074 12 1 0.000009006 0.000072695 0.000067263 13 1 -0.000223900 -0.000031994 -0.000025000 14 1 -0.000224096 0.000032461 -0.000026118 15 6 -0.010706829 -0.007318726 0.009124398 16 6 -0.010710309 0.007319966 0.009125089 17 6 -0.000660692 -0.000000748 -0.000316216 18 1 0.001151042 0.000728057 -0.000915970 19 1 0.001151160 -0.000729146 -0.000909061 20 1 -0.000063388 -0.000000066 -0.000045719 21 1 -0.000007453 0.000000033 -0.000017202 22 8 0.000021512 -0.000484115 -0.000693048 23 8 0.000026407 0.000483782 -0.000688813 ------------------------------------------------------------------- Cartesian Forces: Max 0.011319070 RMS 0.003935437 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 = 0.000015330 at pt 45 Maximum DWI gradient std dev = 0.025407901 at pt 33 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635533 -0.692856 1.455160 2 6 0 -0.635183 0.692098 1.455438 3 6 0 -1.003637 1.349383 0.261228 4 6 0 -2.120306 0.771912 -0.577998 5 6 0 -2.120640 -0.771133 -0.578385 6 6 0 -1.004489 -1.349512 0.260830 7 1 0 -0.198590 -1.255301 2.274837 8 1 0 -0.198039 1.254022 2.275351 9 1 0 -0.872084 2.428460 0.186317 10 1 0 -3.089531 1.138973 -0.180648 11 1 0 -3.090146 -1.137976 -0.181510 12 1 0 -0.873204 -2.428554 0.185287 13 1 0 -2.063232 1.156732 -1.613646 14 1 0 -2.063441 -1.155459 -1.614214 15 6 0 0.559513 -0.714642 -0.937853 16 6 0 0.559513 0.715107 -0.937368 17 6 0 2.364521 -0.000266 0.323212 18 1 0 0.287248 -1.399452 -1.722221 19 1 0 0.287764 1.400228 -1.721697 20 1 0 3.410071 -0.000287 -0.009700 21 1 0 2.199584 -0.000577 1.408667 22 8 0 1.711526 1.163369 -0.248897 23 8 0 1.711281 -1.163489 -0.249538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384955 0.000000 3 C 2.394100 1.412062 0.000000 4 C 2.912701 2.519290 1.511530 0.000000 5 C 2.519320 2.912741 2.539534 1.543045 0.000000 6 C 1.412001 2.394085 2.698895 2.539512 1.511489 7 H 1.085879 2.157404 3.389263 3.992650 3.474129 8 H 2.157417 1.085869 2.171353 3.474067 3.992675 9 H 3.377653 2.163734 1.089645 2.210518 3.518673 10 H 3.471826 2.983337 2.142541 1.109963 2.178405 11 H 2.983612 3.472119 3.276658 2.178409 1.109967 12 H 2.163726 3.377633 3.780950 3.518644 2.210506 13 H 3.857055 3.416795 2.162177 1.106305 2.189000 14 H 3.416721 3.856962 3.303740 2.189004 1.106310 15 C 2.674906 3.022260 2.853319 3.085575 2.704742 16 C 3.022365 2.674574 2.069390 2.704404 3.085611 17 C 3.280445 3.280172 3.629033 4.639193 4.639373 18 H 3.383275 3.914457 3.627195 3.438079 2.738808 19 H 3.914831 3.383411 2.366916 2.738910 3.438368 20 H 4.358026 4.357764 4.623400 5.612872 5.613054 21 H 2.918784 2.918542 3.660550 4.817159 4.817309 22 O 3.443555 2.938350 2.768924 3.865809 4.305387 23 O 2.938542 3.443260 3.734459 4.305197 3.865967 6 7 8 9 10 6 C 0.000000 7 H 2.171306 0.000000 8 H 3.389254 2.509323 0.000000 9 H 3.781026 4.287844 2.489519 0.000000 10 H 3.276410 4.485476 3.795510 2.591238 0.000000 11 H 2.142517 3.795853 4.485767 4.215989 2.276950 12 H 1.089621 2.489547 4.287841 4.857015 4.215835 13 H 3.303915 4.941163 4.314245 2.505194 1.762694 14 H 2.162135 4.314204 4.941057 4.183984 2.893509 15 C 2.070267 3.344908 3.843722 3.632123 4.162304 16 C 2.853845 3.843890 3.344529 2.499543 3.750708 17 C 3.629681 3.457383 3.456993 4.048835 5.594500 18 H 2.367186 4.029055 4.822552 4.431645 4.496964 19 H 3.627864 4.822930 4.029116 2.458257 3.721452 20 H 4.624061 4.451585 4.451203 4.926874 6.600907 21 H 3.661043 2.841799 2.841435 4.102378 5.639081 22 O 3.735121 3.983433 3.166462 2.909452 4.801604 23 O 2.769564 3.166782 3.983080 4.445879 5.324836 11 12 13 14 15 11 H 0.000000 12 H 2.591325 0.000000 13 H 2.893311 4.184089 0.000000 14 H 1.762689 2.505123 2.312190 0.000000 15 C 3.751170 2.500324 3.292040 2.744390 0.000000 16 C 4.162361 3.632580 2.744298 3.291964 1.429749 17 C 5.594866 4.049503 4.969412 4.969401 2.314880 18 H 3.721417 2.458513 3.474279 2.365784 1.076256 19 H 4.497214 4.432156 2.366040 3.474370 2.271769 20 H 6.601263 4.927570 5.819655 5.819641 3.081793 21 H 5.639466 4.102896 5.352133 5.352097 2.950572 22 O 5.325109 4.446488 4.013898 4.635885 2.308401 23 O 4.801976 2.910159 4.635856 4.013842 1.414853 16 17 18 19 20 16 C 0.000000 17 C 2.314925 0.000000 18 H 2.271890 3.233664 0.000000 19 H 1.076295 3.233567 2.799680 0.000000 20 H 3.081889 1.097272 3.826541 3.826379 0.000000 21 H 2.950578 1.097915 3.926364 3.926383 1.864684 22 O 1.414943 1.451811 3.281356 2.062120 2.072767 23 O 2.308420 1.451846 2.062121 3.281203 2.072788 21 22 23 21 H 0.000000 22 O 2.083384 0.000000 23 O 2.083374 2.326858 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604918 1.0870194 0.9989657 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4143901358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= 0.000035 0.000000 -0.000188 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112056484260E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-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=4.96D-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 0.002617514 0.008980460 0.006246685 2 6 0.002614293 -0.008983086 0.006240097 3 6 0.021210190 -0.005906681 -0.022604653 4 6 -0.001430344 0.000198976 0.000264757 5 6 -0.001432165 -0.000197161 0.000263910 6 6 0.021203832 0.005908745 -0.022594096 7 1 -0.001692386 -0.000392082 0.000634849 8 1 -0.001691651 0.000393000 0.000634308 9 1 -0.000004800 -0.000134430 0.000151219 10 1 0.000189204 0.000130801 0.000378504 11 1 0.000188698 -0.000130649 0.000378518 12 1 -0.000002795 0.000134751 0.000149858 13 1 -0.000489689 -0.000087610 -0.000079292 14 1 -0.000489931 0.000088036 -0.000079448 15 6 -0.021908210 -0.014021809 0.018818295 16 6 -0.021915592 0.014017607 0.018830765 17 6 -0.001490878 0.000000556 -0.000687900 18 1 0.002285966 0.001353988 -0.001991230 19 1 0.002284567 -0.001353395 -0.001989342 20 1 -0.000130839 0.000000090 -0.000097218 21 1 -0.000018488 -0.000000015 -0.000032321 22 8 0.000051284 -0.000991716 -0.001418403 23 8 0.000052219 0.000991623 -0.001417861 ------------------------------------------------------------------- Cartesian Forces: Max 0.022604653 RMS 0.007938815 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 = 0.000013097 at pt 13 Maximum DWI gradient std dev = 0.010876513 at pt 25 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634049 -0.687832 1.458706 2 6 0 -0.633700 0.687072 1.458980 3 6 0 -0.991324 1.345976 0.248206 4 6 0 -2.121104 0.772016 -0.577841 5 6 0 -2.121439 -0.771235 -0.578229 6 6 0 -0.992179 -1.346103 0.247814 7 1 0 -0.210336 -1.258235 2.279464 8 1 0 -0.209780 1.256962 2.279974 9 1 0 -0.872143 2.427767 0.187293 10 1 0 -3.088151 1.139949 -0.177944 11 1 0 -3.088769 -1.138950 -0.178806 12 1 0 -0.873248 -2.427858 0.186253 13 1 0 -2.066655 1.156098 -1.614221 14 1 0 -2.066865 -1.154822 -1.614791 15 6 0 0.546887 -0.722606 -0.926930 16 6 0 0.546883 0.723069 -0.926438 17 6 0 2.363625 -0.000265 0.322813 18 1 0 0.302437 -1.390839 -1.736576 19 1 0 0.302944 1.391617 -1.736038 20 1 0 3.409150 -0.000286 -0.010392 21 1 0 2.199448 -0.000577 1.408440 22 8 0 1.711534 1.162930 -0.249507 23 8 0 1.711289 -1.163050 -0.250148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374904 0.000000 3 C 2.393601 1.424086 0.000000 4 C 2.913763 2.523535 1.512675 0.000000 5 C 2.523566 2.913803 2.538255 1.543252 0.000000 6 C 1.424021 2.393581 2.692079 2.538229 1.512629 7 H 1.085605 2.153289 3.393798 3.992136 3.472160 8 H 2.153302 1.085594 2.178719 3.472095 3.992161 9 H 3.373445 2.168885 1.090040 2.210621 3.518577 10 H 3.470161 2.984786 2.149589 1.109266 2.178849 11 H 2.985064 3.470456 3.279707 2.178853 1.109271 12 H 2.168881 3.373426 3.776188 3.518548 2.210613 13 H 3.859445 3.423143 2.158941 1.106601 2.188811 14 H 3.423072 3.859353 3.298717 2.188815 1.106606 15 C 2.662157 3.012232 2.833031 3.077975 2.691453 16 C 3.012333 2.661821 2.033195 2.691109 3.078008 17 C 3.278574 3.278302 3.615745 4.639008 4.639189 18 H 3.403094 3.925003 3.619852 3.448791 2.756964 19 H 3.925360 3.403208 2.369480 2.757052 3.449070 20 H 4.356423 4.356162 4.609063 5.612678 5.612861 21 H 2.916085 2.915844 3.652447 4.817612 4.817762 22 O 3.441666 2.940321 2.754389 3.866488 4.305895 23 O 2.940514 3.441372 3.721247 4.305705 3.866646 6 7 8 9 10 6 C 0.000000 7 H 2.178669 0.000000 8 H 3.393784 2.515198 0.000000 9 H 3.776263 4.289730 2.487735 0.000000 10 H 3.279454 4.480174 3.786829 2.588931 0.000000 11 H 2.149560 3.787176 4.480466 4.215322 2.278899 12 H 1.090013 2.487770 4.289727 4.855625 4.215172 13 H 3.298891 4.943249 4.315428 2.507879 1.762557 14 H 2.158897 4.315393 4.943143 4.184473 2.893704 15 C 2.034083 3.337851 3.843887 3.630425 4.152540 16 C 2.833558 3.844055 3.337463 2.481940 3.734635 17 C 3.616397 3.469329 3.468935 4.047703 5.592201 18 H 2.369775 4.050815 4.837964 4.434260 4.508914 19 H 3.620514 4.838329 4.050848 2.480653 3.740390 20 H 4.609728 4.463917 4.463530 4.925849 6.598721 21 H 3.652941 2.854373 2.854007 4.101552 5.637031 22 O 3.721913 3.993910 3.177823 2.909638 4.800273 23 O 2.755034 3.178150 3.993555 4.445159 5.323874 11 12 13 14 15 11 H 0.000000 12 H 2.589031 0.000000 13 H 2.893506 4.184575 0.000000 14 H 1.762552 2.507808 2.310920 0.000000 15 C 3.735107 2.482709 3.291276 2.737090 0.000000 16 C 4.152594 3.630867 2.736994 3.291198 1.445675 17 C 5.592569 4.048359 4.971585 4.971575 2.320382 18 H 3.740371 2.480910 3.480582 2.384141 1.077877 19 H 4.509153 4.434752 2.384389 3.480668 2.276862 20 H 6.599081 4.926531 5.821849 5.821837 3.091009 21 H 5.637419 4.102060 5.354812 5.354777 2.950634 22 O 5.324149 4.445755 4.017114 4.638132 2.317445 23 O 4.800648 2.910329 4.638103 4.017059 1.416989 16 17 18 19 20 16 C 0.000000 17 C 2.320430 0.000000 18 H 2.276990 3.228510 0.000000 19 H 1.077921 3.228407 2.782456 0.000000 20 H 3.091110 1.097337 3.816414 3.816250 0.000000 21 H 2.950643 1.097971 3.927163 3.927171 1.864528 22 O 1.417084 1.451136 3.273937 2.060630 2.071750 23 O 2.317468 1.451171 2.060636 3.273779 2.071771 21 22 23 21 H 0.000000 22 O 2.083410 0.000000 23 O 2.083400 2.325980 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635156 1.0897384 1.0011876 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5406673717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.173317721932E-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=4.55D-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=5.69D-08 Max=4.89D-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=9.71D-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 0.003413759 0.010451857 0.007913558 2 6 0.003411074 -0.010455044 0.007905208 3 6 0.030333980 -0.008574196 -0.031002815 4 6 -0.001775705 0.000215569 0.000292808 5 6 -0.001778054 -0.000213192 0.000292089 6 6 0.030327196 0.008578370 -0.030989177 7 1 -0.002462943 -0.000604382 0.000907408 8 1 -0.002462103 0.000605621 0.000906710 9 1 0.000028400 -0.000206012 0.000165917 10 1 0.000340252 0.000227993 0.000611765 11 1 0.000339469 -0.000228011 0.000611566 12 1 0.000031478 0.000206383 0.000163894 13 1 -0.000746901 -0.000141318 -0.000125196 14 1 -0.000747013 0.000141864 -0.000125383 15 6 -0.030733104 -0.018571857 0.026391255 16 6 -0.030739671 0.018564987 0.026405698 17 6 -0.002325338 0.000000672 -0.001006524 18 1 0.003038332 0.001940122 -0.002582757 19 1 0.003036308 -0.001939897 -0.002579712 20 1 -0.000198812 0.000000144 -0.000147355 21 1 -0.000030910 -0.000000058 -0.000044966 22 8 -0.000150563 -0.001448672 -0.001981814 23 8 -0.000149132 0.001449054 -0.001982176 ------------------------------------------------------------------- Cartesian Forces: Max 0.031002815 RMS 0.010987225 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 = 0.000017664 at pt 28 Maximum DWI gradient std dev = 0.006641266 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77352 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632673 -0.683781 1.461847 2 6 0 -0.632325 0.683020 1.462117 3 6 0 -0.978497 1.342326 0.235338 4 6 0 -2.121773 0.772090 -0.577738 5 6 0 -2.122109 -0.771308 -0.578125 6 6 0 -0.979354 -1.342451 0.234951 7 1 0 -0.222792 -1.261420 2.284092 8 1 0 -0.222231 1.260152 2.284599 9 1 0 -0.871809 2.426755 0.187901 10 1 0 -3.086221 1.141205 -0.174620 11 1 0 -3.086844 -1.140207 -0.175484 12 1 0 -0.872899 -2.426843 0.186851 13 1 0 -2.070545 1.155376 -1.614854 14 1 0 -2.070755 -1.154098 -1.615425 15 6 0 0.534019 -0.730124 -0.915822 16 6 0 0.534013 0.730584 -0.915325 17 6 0 2.362598 -0.000265 0.322383 18 1 0 0.316916 -1.381421 -1.749299 19 1 0 0.317413 1.382201 -1.748745 20 1 0 3.408103 -0.000285 -0.011156 21 1 0 2.199276 -0.000578 1.408211 22 8 0 1.711435 1.162461 -0.250128 23 8 0 1.711191 -1.162582 -0.250769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366800 0.000000 3 C 2.393538 1.435098 0.000000 4 C 2.914941 2.527330 1.514378 0.000000 5 C 2.527364 2.914981 2.537128 1.543397 0.000000 6 C 1.435029 2.393512 2.684777 2.537098 1.514327 7 H 1.085245 2.150396 3.398231 3.991411 3.469857 8 H 2.150409 1.085235 2.185901 3.469789 3.991436 9 H 3.369800 2.172922 1.090696 2.210550 3.518189 10 H 3.468212 2.985038 2.156622 1.108562 2.179457 11 H 2.985319 3.468509 3.282814 2.179460 1.108566 12 H 2.172922 3.369782 3.770960 3.518161 2.210546 13 H 3.862132 3.429191 2.156555 1.106862 2.188510 14 H 3.429122 3.862039 3.294007 2.188514 1.106868 15 C 2.648892 3.001988 2.812103 3.069883 2.677826 16 C 3.002088 2.648555 1.996482 2.677479 3.069914 17 C 3.276770 3.276498 3.601811 4.638571 4.638752 18 H 3.420508 3.933976 3.610496 3.457943 2.773577 19 H 3.934316 3.420598 2.370139 2.773648 3.458210 20 H 4.354856 4.354595 4.594086 5.612229 5.612413 21 H 2.913688 2.913448 3.643798 4.817933 4.818084 22 O 3.440103 2.941914 2.739300 3.866938 4.306171 23 O 2.942108 3.439810 3.707463 4.305982 3.867098 6 7 8 9 10 6 C 0.000000 7 H 2.185848 0.000000 8 H 3.398211 2.521572 0.000000 9 H 3.771033 4.291605 2.485770 0.000000 10 H 3.282557 4.474047 3.776817 2.586056 0.000000 11 H 2.156588 3.777168 4.474342 4.214456 2.281412 12 H 1.090666 2.485815 4.291603 4.853598 4.214312 13 H 3.294180 4.945390 4.316593 2.510637 1.762406 14 H 2.156508 4.316564 4.945284 4.184730 2.894046 15 C 1.997379 3.330840 3.843932 3.627733 4.142148 16 C 2.812631 3.844100 3.330445 2.463826 3.717977 17 C 3.602465 3.481818 3.481421 4.045973 5.589240 18 H 2.370461 4.071109 4.851899 4.434864 4.519358 19 H 3.611147 4.852250 4.071115 2.501187 3.757748 20 H 4.594754 4.476832 4.476441 4.924205 6.595906 21 H 3.644291 2.867631 2.867263 4.100325 5.634315 22 O 3.708131 4.004835 3.189585 2.909202 4.798298 23 O 2.739947 3.189918 4.004479 4.443833 5.322442 11 12 13 14 15 11 H 0.000000 12 H 2.586169 0.000000 13 H 2.893848 4.184829 0.000000 14 H 1.762402 2.510565 2.309474 0.000000 15 C 3.718456 2.464582 3.290518 2.730210 0.000000 16 C 4.142201 3.628160 2.730112 3.290439 1.460709 17 C 5.589612 4.046615 4.974048 4.974038 2.325844 18 H 3.757746 2.501448 3.486171 2.402202 1.079817 19 H 4.519586 4.435335 2.402440 3.486249 2.280920 20 H 6.596269 4.924873 5.824344 5.824333 3.100233 21 H 5.634706 4.100823 5.357847 5.357812 2.950670 22 O 5.322719 4.444417 4.020684 4.640630 2.326228 23 O 4.798677 2.909878 4.640602 4.020631 1.419524 16 17 18 19 20 16 C 0.000000 17 C 2.325895 0.000000 18 H 2.281055 3.222464 0.000000 19 H 1.079865 3.222354 2.763623 0.000000 20 H 3.100336 1.097419 3.805801 3.805634 0.000000 21 H 2.950681 1.098042 3.926816 3.926813 1.864367 22 O 1.419622 1.450419 3.265507 2.058504 2.070693 23 O 2.326254 1.450453 2.058516 3.265344 2.070715 21 22 23 21 H 0.000000 22 O 2.083443 0.000000 23 O 2.083434 2.325043 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668265 1.0926551 1.0035142 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6902940594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.250500138797E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.32D-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 0.003730567 0.009908613 0.008215824 2 6 0.003729182 -0.009911280 0.008205788 3 6 0.037041757 -0.010707899 -0.036084552 4 6 -0.001668889 0.000168254 0.000204278 5 6 -0.001672032 -0.000165575 0.000203645 6 6 0.037039414 0.010714470 -0.036072636 7 1 -0.003055521 -0.000770120 0.001065764 8 1 -0.003054466 0.000771675 0.001064925 9 1 0.000136674 -0.000308156 0.000093306 10 1 0.000537344 0.000331874 0.000874339 11 1 0.000536327 -0.000332066 0.000874002 12 1 0.000140403 0.000308570 0.000090934 13 1 -0.000989197 -0.000179725 -0.000156231 14 1 -0.000989255 0.000180428 -0.000156484 15 6 -0.036739182 -0.020592518 0.031572842 16 6 -0.036740295 0.020581584 0.031585217 17 6 -0.003114476 0.000000478 -0.001268411 18 1 0.003347966 0.002416106 -0.002671492 19 1 0.003344951 -0.002415604 -0.002667734 20 1 -0.000264162 0.000000191 -0.000190408 21 1 -0.000045394 -0.000000063 -0.000055151 22 8 -0.000627161 -0.001818057 -0.002363575 23 8 -0.000624555 0.001818820 -0.002364192 ------------------------------------------------------------------- Cartesian Forces: Max 0.037041757 RMS 0.012959477 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 = 0.000015454 at pt 45 Maximum DWI gradient std dev = 0.004610240 at pt 35 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03135 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631409 -0.680603 1.464550 2 6 0 -0.631061 0.679841 1.464817 3 6 0 -0.965184 1.338434 0.222654 4 6 0 -2.122269 0.772132 -0.577690 5 6 0 -2.122606 -0.771350 -0.578078 6 6 0 -0.966041 -1.338556 0.222270 7 1 0 -0.235923 -1.264819 2.288630 8 1 0 -0.235358 1.263559 2.289133 9 1 0 -0.870946 2.425390 0.188014 10 1 0 -3.083653 1.142732 -0.170571 11 1 0 -3.084280 -1.141735 -0.171436 12 1 0 -0.872021 -2.425476 0.186954 13 1 0 -2.074945 1.154618 -1.615517 14 1 0 -2.075156 -1.153337 -1.616089 15 6 0 0.520958 -0.737139 -0.904541 16 6 0 0.520953 0.737594 -0.904040 17 6 0 2.361428 -0.000265 0.321920 18 1 0 0.330307 -1.371339 -1.760143 19 1 0 0.330791 1.372121 -1.759572 20 1 0 3.406918 -0.000284 -0.011993 21 1 0 2.199061 -0.000578 1.407972 22 8 0 1.711197 1.161963 -0.250757 23 8 0 1.710954 -1.162083 -0.251398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360444 0.000000 3 C 2.393788 1.445113 0.000000 4 C 2.916136 2.530624 1.516606 0.000000 5 C 2.530659 2.916176 2.536136 1.543482 0.000000 6 C 1.445040 2.393755 2.676991 2.536101 1.516550 7 H 1.084815 2.148605 3.402500 3.990396 3.467145 8 H 2.148617 1.084805 2.192849 3.467074 3.990420 9 H 3.366617 2.175939 1.091583 2.210288 3.517484 10 H 3.465786 2.983952 2.163524 1.107858 2.180225 11 H 2.984237 3.466086 3.285896 2.180228 1.107863 12 H 2.175943 3.366600 3.765232 3.517457 2.210288 13 H 3.865055 3.434920 2.155047 1.107078 2.188128 14 H 3.434854 3.864962 3.289670 2.188132 1.107083 15 C 2.635097 2.991461 2.790553 3.061271 2.663866 16 C 2.991562 2.634760 1.959350 2.663517 3.061302 17 C 3.274986 3.274714 3.587244 4.637827 4.638009 18 H 3.435209 3.941058 3.598979 3.465227 2.788199 19 H 3.941379 3.435273 2.368524 2.788250 3.465480 20 H 4.353286 4.353024 4.578483 5.611466 5.611651 21 H 2.911562 2.911322 3.634609 4.818074 4.818225 22 O 3.438769 2.943095 2.723651 3.867081 4.306145 23 O 2.943291 3.438476 3.693105 4.305956 3.867244 6 7 8 9 10 6 C 0.000000 7 H 2.192795 0.000000 8 H 3.402473 2.528378 0.000000 9 H 3.765303 4.293423 2.483651 0.000000 10 H 3.285635 4.466938 3.765305 2.582608 0.000000 11 H 2.163488 3.765662 4.467235 4.213363 2.284467 12 H 1.091550 2.483704 4.293422 4.850866 4.213223 13 H 3.289841 4.947529 4.317666 2.513404 1.762244 14 H 2.154996 4.317642 4.947423 4.184757 2.894567 15 C 1.960248 3.323801 3.843742 3.623901 4.131083 16 C 2.791080 3.843912 3.323402 2.445121 3.700716 17 C 3.587897 3.494750 3.494349 4.043510 5.585508 18 H 2.368872 4.089563 4.864082 4.433224 4.527960 19 H 3.599617 4.864418 4.089538 2.519254 3.773059 20 H 4.579151 4.490235 4.489839 4.921790 6.592355 21 H 3.635099 2.881495 2.881126 4.098605 5.630811 22 O 3.693772 4.016097 3.201631 2.907960 4.795559 23 O 2.724299 3.201972 4.015740 4.441762 5.320428 11 12 13 14 15 11 H 0.000000 12 H 2.582736 0.000000 13 H 2.894368 4.184854 0.000000 14 H 1.762240 2.513332 2.307955 0.000000 15 C 3.701200 2.445860 3.289824 2.723844 0.000000 16 C 4.131137 3.624315 2.723746 3.289744 1.474733 17 C 5.585883 4.044138 4.976828 4.976819 2.331205 18 H 3.773078 2.519521 3.490933 2.419613 1.081949 19 H 4.528174 4.433674 2.419839 3.491003 2.283905 20 H 6.592722 4.922444 5.827170 5.827159 3.109399 21 H 5.631205 4.099093 5.361259 5.361225 2.950639 22 O 5.320707 4.442333 4.024611 4.643405 2.334671 23 O 4.795944 2.908620 4.643377 4.024560 1.422414 16 17 18 19 20 16 C 0.000000 17 C 2.331258 0.000000 18 H 2.284044 3.215631 0.000000 19 H 1.081999 3.215516 2.743460 0.000000 20 H 3.109503 1.097519 3.794911 3.794745 0.000000 21 H 2.950652 1.098122 3.925325 3.925312 1.864194 22 O 1.422515 1.449666 3.256182 2.055776 2.069612 23 O 2.334699 1.449701 2.055793 3.256015 2.069634 21 22 23 21 H 0.000000 22 O 2.083481 0.000000 23 O 2.083471 2.324046 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705077 1.0958004 1.0059723 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8679756097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.337436268909E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.25D-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 0.003723778 0.008407891 0.007614059 2 6 0.003724019 -0.008409524 0.007603078 3 6 0.041695655 -0.012338269 -0.038689868 4 6 -0.001216497 0.000089134 0.000055388 5 6 -0.001220274 -0.000086311 0.000054816 6 6 0.041701535 0.012347888 -0.038682946 7 1 -0.003492872 -0.000889648 0.001127988 8 1 -0.003491569 0.000891470 0.001127022 9 1 0.000299666 -0.000422060 -0.000040235 10 1 0.000758540 0.000428049 0.001147910 11 1 0.000757371 -0.000428452 0.001147543 12 1 0.000303785 0.000422537 -0.000042769 13 1 -0.001208482 -0.000197694 -0.000171087 14 1 -0.001208580 0.000198566 -0.000171436 15 6 -0.040446596 -0.020821517 0.034866958 16 6 -0.040439421 0.020805756 0.034874268 17 6 -0.003838671 0.000000161 -0.001477050 18 1 0.003310168 0.002755384 -0.002431719 19 1 0.003306275 -0.002754509 -0.002427628 20 1 -0.000324792 0.000000204 -0.000226244 21 1 -0.000061897 -0.000000046 -0.000063465 22 8 -0.001317495 -0.002104467 -0.002597054 23 8 -0.001313648 0.002105457 -0.002597527 ------------------------------------------------------------------- Cartesian Forces: Max 0.041701535 RMS 0.014122186 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 = 0.000011428 at pt 45 Maximum DWI gradient std dev = 0.003374067 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28917 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630254 -0.678156 1.466814 2 6 0 -0.629906 0.677394 1.467077 3 6 0 -0.951434 1.334322 0.210170 4 6 0 -2.122553 0.772146 -0.577696 5 6 0 -2.122891 -0.771362 -0.578084 6 6 0 -0.952287 -1.334441 0.209787 7 1 0 -0.249709 -1.268396 2.292994 8 1 0 -0.249139 1.267143 2.293493 9 1 0 -0.869453 2.423667 0.187552 10 1 0 -3.080384 1.144506 -0.165726 11 1 0 -3.081016 -1.143511 -0.166592 12 1 0 -0.870512 -2.423752 0.186482 13 1 0 -2.079868 1.153875 -1.616173 14 1 0 -2.080080 -1.152590 -1.616746 15 6 0 0.507766 -0.743630 -0.893106 16 6 0 0.507765 0.744079 -0.892605 17 6 0 2.360106 -0.000265 0.321425 18 1 0 0.342318 -1.360760 -1.769017 19 1 0 0.342786 1.361546 -1.768431 20 1 0 3.405582 -0.000284 -0.012906 21 1 0 2.198793 -0.000578 1.407720 22 8 0 1.710790 1.161434 -0.251391 23 8 0 1.710547 -1.161554 -0.252032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355551 0.000000 3 C 2.394239 1.454219 0.000000 4 C 2.917251 2.533391 1.519307 0.000000 5 C 2.533428 2.917290 2.535264 1.543508 0.000000 6 C 1.454143 2.394200 2.668764 2.535224 1.519247 7 H 1.084329 2.147740 3.406569 3.989011 3.463948 8 H 2.147751 1.084320 2.199538 3.463874 3.989035 9 H 3.363783 2.178081 1.092659 2.209838 3.516464 10 H 3.462719 2.981456 2.170197 1.107164 2.181142 11 H 2.981745 3.463020 3.288879 2.181146 1.107169 12 H 2.178090 3.363766 3.759020 3.516438 2.209843 13 H 3.868143 3.440328 2.154403 1.107238 2.187697 14 H 3.440265 3.868051 3.285757 2.187702 1.107243 15 C 2.620801 2.980616 2.768459 3.052152 2.649597 16 C 2.980721 2.620466 1.921915 2.649250 3.052185 17 C 3.273180 3.272906 3.572086 4.636730 4.636914 18 H 3.447093 3.946087 3.585310 3.470465 2.800530 19 H 3.946391 3.447130 2.364446 2.800560 3.470704 20 H 4.351673 4.351409 4.562293 5.610339 5.610526 21 H 2.909658 2.909417 3.624915 4.817987 4.818140 22 O 3.437558 2.943855 2.707464 3.866851 4.305757 23 O 2.944054 3.437265 3.678203 4.305567 3.867015 6 7 8 9 10 6 C 0.000000 7 H 2.199484 0.000000 8 H 3.406536 2.535538 0.000000 9 H 3.759087 4.295148 2.481396 0.000000 10 H 3.288614 4.458712 3.752166 2.578619 0.000000 11 H 2.170161 3.752526 4.459013 4.212029 2.288017 12 H 1.092624 2.481458 4.295148 4.847419 4.211893 13 H 3.285923 4.949592 4.318552 2.516128 1.762078 14 H 2.154347 4.318534 4.949487 4.184582 2.895292 15 C 1.922807 3.316682 3.843244 3.618885 4.119339 16 C 2.768983 3.843418 3.316281 2.425795 3.682866 17 C 3.572736 3.508045 3.507639 4.040226 5.580928 18 H 2.364818 4.105967 4.874391 4.429272 4.534511 19 H 3.585932 4.874712 4.105912 2.534461 3.786009 20 H 4.562958 4.504047 4.503646 4.918501 6.587993 21 H 3.625402 2.895899 2.895527 4.096328 5.626425 22 O 3.678867 4.027595 3.213865 2.905780 4.791970 23 O 2.708109 3.214215 4.027237 4.438857 5.317743 11 12 13 14 15 11 H 0.000000 12 H 2.578760 0.000000 13 H 2.895093 4.184677 0.000000 14 H 1.762073 2.516056 2.306465 0.000000 15 C 3.683352 2.426514 3.289255 2.718059 0.000000 16 C 4.119397 3.619285 2.717964 3.289175 1.487709 17 C 5.581306 4.040840 4.979930 4.979921 2.336417 18 H 3.786051 2.534736 3.494816 2.436090 1.084179 19 H 4.534712 4.429702 2.436301 3.494877 2.285865 20 H 6.588364 4.919139 5.830327 5.830317 3.118438 21 H 5.626822 4.096806 5.365038 5.365005 2.950508 22 O 5.318023 4.439415 4.028868 4.646461 2.342720 23 O 4.792359 2.906424 4.646434 4.028819 1.425595 16 17 18 19 20 16 C 0.000000 17 C 2.336469 0.000000 18 H 2.286006 3.208172 0.000000 19 H 1.084230 3.208054 2.722307 0.000000 20 H 3.118540 1.097632 3.783967 3.783803 0.000000 21 H 2.950523 1.098207 3.922786 3.922764 1.864006 22 O 1.425697 1.448888 3.246132 2.052533 2.068522 23 O 2.342746 1.448921 2.052554 3.245963 2.068544 21 22 23 21 H 0.000000 22 O 2.083523 0.000000 23 O 2.083513 2.322989 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746028 1.0991919 1.0085799 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0765726783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= -0.000064 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) = -0.429738365247E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 0.003534266 0.006708107 0.006545137 2 6 0.003535988 -0.006708490 0.006533933 3 6 0.044679121 -0.013476835 -0.039614904 4 6 -0.000530566 0.000001663 -0.000100989 5 6 -0.000534589 0.000001214 -0.000101559 6 6 0.044696122 0.013490274 -0.039615442 7 1 -0.003808188 -0.000968479 0.001118400 8 1 -0.003806628 0.000970517 0.001117363 9 1 0.000491683 -0.000529215 -0.000204372 10 1 0.000985005 0.000507139 0.001414883 11 1 0.000983810 -0.000507794 0.001414609 12 1 0.000496052 0.000529805 -0.000206979 13 1 -0.001397143 -0.000194692 -0.000169369 14 1 -0.001397383 0.000195731 -0.000169827 15 6 -0.042382829 -0.019988611 0.036737560 16 6 -0.042365646 0.019967451 0.036737756 17 6 -0.004488282 -0.000000212 -0.001636083 18 1 0.003036449 0.002961662 -0.002020801 19 1 0.003031973 -0.002960457 -0.002016826 20 1 -0.000380329 0.000000195 -0.000256021 21 1 -0.000080408 -0.000000008 -0.000070196 22 8 -0.002151608 -0.002320255 -0.002718086 23 8 -0.002146871 0.002321289 -0.002718187 ------------------------------------------------------------------- Cartesian Forces: Max 0.044696122 RMS 0.014711257 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 = 0.000008360 at pt 45 Maximum DWI gradient std dev = 0.002542848 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54699 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629203 -0.676290 1.468653 2 6 0 -0.628855 0.675528 1.468913 3 6 0 -0.937304 1.330027 0.197890 4 6 0 -2.122591 0.772132 -0.577747 5 6 0 -2.122931 -0.771348 -0.578135 6 6 0 -0.938150 -1.330141 0.197506 7 1 0 -0.264148 -1.272115 2.297119 8 1 0 -0.263571 1.270869 2.297614 9 1 0 -0.867266 2.421612 0.186479 10 1 0 -3.076371 1.146492 -0.160039 11 1 0 -3.077007 -1.145500 -0.160906 12 1 0 -0.868308 -2.421693 0.185399 13 1 0 -2.085309 1.153196 -1.616783 14 1 0 -2.085522 -1.151907 -1.617358 15 6 0 0.494509 -0.749607 -0.881547 16 6 0 0.494515 0.750049 -0.881046 17 6 0 2.358627 -0.000265 0.320900 18 1 0 0.352756 -1.349851 -1.775965 19 1 0 0.353207 1.350641 -1.775364 20 1 0 3.404082 -0.000283 -0.013898 21 1 0 2.198458 -0.000578 1.407452 22 8 0 1.710187 1.160876 -0.252027 23 8 0 1.709946 -1.160996 -0.252668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351818 0.000000 3 C 2.394801 1.462535 0.000000 4 C 2.918199 2.535626 1.522421 0.000000 5 C 2.535665 2.918239 2.534503 1.543480 0.000000 6 C 1.462458 2.394754 2.660169 2.534457 1.522358 7 H 1.083803 2.147614 3.410431 3.987180 3.460191 8 H 2.147625 1.083794 2.205959 3.460115 3.987205 9 H 3.361196 2.179515 1.093889 2.209223 3.515156 10 H 3.458873 2.977521 2.176559 1.106490 2.182192 11 H 2.977812 3.459177 3.291702 2.182196 1.106495 12 H 2.179529 3.361179 3.752376 3.515130 2.209231 13 H 3.871327 3.445424 2.154582 1.107337 2.187253 14 H 3.445365 3.871235 3.282305 2.187257 1.107343 15 C 2.606059 2.969447 2.745934 3.042565 2.635056 16 C 2.969557 2.605728 1.884299 2.634715 3.042602 17 C 3.271310 3.271035 3.556398 4.635243 4.635428 18 H 3.456222 3.949044 3.569609 3.473599 2.810425 19 H 3.949332 3.456234 2.357876 2.810434 3.473824 20 H 4.349981 4.349716 4.545571 5.608803 5.608991 21 H 2.907920 2.907678 3.614769 4.817631 4.817784 22 O 3.436374 2.944200 2.690771 3.866188 4.304954 23 O 2.944402 3.436080 3.662804 4.304765 3.866355 6 7 8 9 10 6 C 0.000000 7 H 2.205905 0.000000 8 H 3.410391 2.542984 0.000000 9 H 3.752439 4.296762 2.479022 0.000000 10 H 3.291434 4.449256 3.737295 2.574131 0.000000 11 H 2.176525 3.737659 4.449560 4.210453 2.291992 12 H 1.093851 2.479093 4.296764 4.843306 4.210323 13 H 3.282466 4.951503 4.319153 2.518781 1.761917 14 H 2.154521 4.319141 4.951399 4.184258 2.896238 15 C 1.885176 3.309455 3.842405 3.612719 4.106939 16 C 2.746452 3.842584 3.309053 2.405863 3.664457 17 C 3.557040 3.521646 3.521236 4.036080 5.575442 18 H 2.358266 4.120270 4.882835 4.423073 4.538927 19 H 3.570213 4.883144 4.120186 2.546637 3.796440 20 H 4.546229 4.518215 4.517809 4.914280 6.582760 21 H 3.615248 2.910798 2.910422 4.093464 5.621088 22 O 3.663460 4.039256 3.226220 2.902587 4.787464 23 O 2.691409 3.226579 4.038896 4.435082 5.314312 11 12 13 14 15 11 H 0.000000 12 H 2.574286 0.000000 13 H 2.896040 4.184350 0.000000 14 H 1.761912 2.518710 2.305103 0.000000 15 C 3.664939 2.406557 3.288874 2.712899 0.000000 16 C 4.107003 3.613107 2.712808 3.288797 1.499657 17 C 5.575824 4.036680 4.983338 4.983330 2.341437 18 H 3.796505 2.546919 3.497821 2.451436 1.086449 19 H 4.539115 4.423483 2.451631 3.497873 2.286902 20 H 6.583134 4.914903 5.833796 5.833788 3.127286 21 H 5.621488 4.093931 5.369158 5.369127 2.950255 22 O 5.314593 4.435627 4.033412 4.649785 2.350344 23 O 4.787858 2.903215 4.649759 4.033366 1.428991 16 17 18 19 20 16 C 0.000000 17 C 2.341487 0.000000 18 H 2.287041 3.200272 0.000000 19 H 1.086500 3.200153 2.700492 0.000000 20 H 3.127384 1.097756 3.773169 3.773010 0.000000 21 H 2.950269 1.098294 3.919349 3.919319 1.863804 22 O 1.429092 1.448091 3.235546 2.048893 2.067432 23 O 2.350367 1.448124 2.048918 3.235377 2.067453 21 22 23 21 H 0.000000 22 O 2.083568 0.000000 23 O 2.083558 2.321872 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791220 1.1028378 1.0113481 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3173860769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.524279979302E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=5.05D-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 0.003245827 0.005164704 0.005283113 2 6 0.003248619 -0.005163768 0.005272414 3 6 0.046254598 -0.014134497 -0.039353702 4 6 0.000300704 -0.000080787 -0.000232416 5 6 0.000296969 0.000083666 -0.000233047 6 6 0.046284958 0.014152533 -0.039363641 7 1 -0.004026702 -0.001012547 0.001056959 8 1 -0.004024890 0.001014741 0.001055924 9 1 0.000692127 -0.000617127 -0.000374967 10 1 0.001203561 0.000564357 0.001662167 11 1 0.001202482 -0.000565299 0.001662116 12 1 0.000696668 0.000617912 -0.000377614 13 1 -0.001550161 -0.000173027 -0.000151791 14 1 -0.001550638 0.000174221 -0.000152363 15 6 -0.042906190 -0.018559455 0.037479307 16 6 -0.042877983 0.018532562 0.037470954 17 6 -0.005059984 -0.000000610 -0.001749999 18 1 0.002619281 0.003050913 -0.001547092 19 1 0.002614614 -0.003049536 -0.001543650 20 1 -0.000430803 0.000000158 -0.000280873 21 1 -0.000100846 0.000000043 -0.000075638 22 8 -0.003068685 -0.002473645 -0.002753307 23 8 -0.003063529 0.002474486 -0.002752853 ------------------------------------------------------------------- Cartesian Forces: Max 0.046284958 RMS 0.014867320 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 = 0.000006537 at pt 45 Maximum DWI gradient std dev = 0.002017083 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80482 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628250 -0.674866 1.470091 2 6 0 -0.627900 0.674105 1.470348 3 6 0 -0.922852 1.325591 0.185818 4 6 0 -2.122358 0.772095 -0.577832 5 6 0 -2.122698 -0.771310 -0.578221 6 6 0 -0.923687 -1.325699 0.185429 7 1 0 -0.279269 -1.275950 2.300956 8 1 0 -0.278685 1.274713 2.301448 9 1 0 -0.864344 2.419266 0.184790 10 1 0 -3.071577 1.148651 -0.153477 11 1 0 -3.072217 -1.147664 -0.154343 12 1 0 -0.865368 -2.419344 0.183700 13 1 0 -2.091257 1.152626 -1.617306 14 1 0 -2.091473 -1.151332 -1.617884 15 6 0 0.481251 -0.755096 -0.869890 16 6 0 0.481268 0.755529 -0.869394 17 6 0 2.356979 -0.000265 0.320345 18 1 0 0.361526 -1.338744 -1.781120 19 1 0 0.361960 1.339539 -1.780507 20 1 0 3.402404 -0.000283 -0.014976 21 1 0 2.198044 -0.000578 1.407166 22 8 0 1.709365 1.160288 -0.252665 23 8 0 1.709125 -1.160407 -0.253306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348972 0.000000 3 C 2.395408 1.470186 0.000000 4 C 2.918912 2.537331 1.525888 0.000000 5 C 2.537372 2.918952 2.533847 1.543405 0.000000 6 C 1.470109 2.395354 2.651290 2.533796 1.525824 7 H 1.083248 2.148062 3.414092 3.984832 3.455800 8 H 2.148071 1.083240 2.212110 3.455721 3.984857 9 H 3.358779 2.180401 1.095239 2.208476 3.513604 10 H 3.454133 2.972130 2.182532 1.105844 2.183353 11 H 2.972422 3.454438 3.294308 2.183357 1.105848 12 H 2.180419 3.358762 3.745377 3.513579 2.208488 13 H 3.874550 3.450218 2.155538 1.107374 2.186828 14 H 3.450163 3.874460 3.279354 2.186832 1.107380 15 C 2.590935 2.957963 2.723102 3.032555 2.620284 16 C 2.958082 2.590613 1.846617 2.619952 3.032599 17 C 3.269341 3.269065 3.540238 4.633327 4.633512 18 H 3.462768 3.950008 3.552063 3.474654 2.817857 19 H 3.950282 3.462756 2.348908 2.817845 3.474867 20 H 4.348178 4.347912 4.528366 5.606814 5.607003 21 H 2.906297 2.906054 3.604221 4.816961 4.817116 22 O 3.435131 2.944139 2.673605 3.865040 4.303692 23 O 2.944345 3.434837 3.646961 4.303504 3.865209 6 7 8 9 10 6 C 0.000000 7 H 2.212058 0.000000 8 H 3.414045 2.550663 0.000000 9 H 3.745435 4.298266 2.476537 0.000000 10 H 3.294040 4.438459 3.720590 2.569196 0.000000 11 H 2.182504 3.720955 4.438765 4.208646 2.296315 12 H 1.095200 2.476617 4.298268 4.838610 4.208520 13 H 3.279508 4.953187 4.319370 2.521358 1.761772 14 H 2.155473 4.319365 4.953085 4.183856 2.897416 15 C 1.847468 3.302112 3.841226 3.605489 4.093909 16 C 2.723611 3.841412 3.301714 2.385371 3.645516 17 C 3.540867 3.535533 3.535119 4.031057 5.568998 18 H 2.349310 4.132542 4.889518 4.414770 4.541206 19 H 3.552645 4.889816 4.132431 2.555782 3.804319 20 H 4.529012 4.532724 4.532311 4.909099 6.576599 21 H 3.604690 2.926178 2.925798 4.089996 5.614734 22 O 3.647605 4.051037 3.238662 2.898339 4.781986 23 O 2.674230 3.239030 4.050675 4.430432 5.310069 11 12 13 14 15 11 H 0.000000 12 H 2.569362 0.000000 13 H 2.897219 4.183946 0.000000 14 H 1.761767 2.521288 2.303959 0.000000 15 C 3.645991 2.386034 3.288744 2.708395 0.000000 16 C 4.093982 3.605864 2.708310 3.288670 1.510625 17 C 5.569382 4.031642 4.987028 4.987023 2.346227 18 H 3.804405 2.556068 3.499986 2.465557 1.088723 19 H 4.541382 4.415161 2.465734 3.500031 2.287127 20 H 6.576976 4.909706 5.837549 5.837543 3.135882 21 H 5.615137 4.090452 5.373585 5.373557 2.949858 22 O 5.310351 4.430963 4.038197 4.653362 2.357526 23 O 4.782383 2.898950 4.653335 4.038155 1.432525 16 17 18 19 20 16 C 0.000000 17 C 2.346273 0.000000 18 H 2.287261 3.192101 0.000000 19 H 1.088774 3.191983 2.678283 0.000000 20 H 3.135971 1.097886 3.762669 3.762515 0.000000 21 H 2.949872 1.098381 3.915183 3.915147 1.863590 22 O 1.432623 1.447282 3.224594 2.044978 2.066349 23 O 2.357544 1.447314 2.045005 3.224427 2.066369 21 22 23 21 H 0.000000 22 O 2.083616 0.000000 23 O 2.083606 2.320695 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840514 1.1067427 1.0142843 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5907749292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.618633823390E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 0.002900460 0.003889433 0.003981575 2 6 0.002903783 -0.003887171 0.003972113 3 6 0.046572780 -0.014318153 -0.038167436 4 6 0.001210233 -0.000151208 -0.000321111 5 6 0.001207407 0.000154075 -0.000321880 6 6 0.046618120 0.014341489 -0.038188238 7 1 -0.004164163 -0.001026918 0.000958922 8 1 -0.004162121 0.001029199 0.000957979 9 1 0.000885264 -0.000677761 -0.000534568 10 1 0.001404722 0.000597599 0.001880112 11 1 0.001403917 -0.000598862 0.001880415 12 1 0.000889952 0.000678825 -0.000537257 13 1 -0.001664231 -0.000136114 -0.000119779 14 1 -0.001665025 0.000137442 -0.000120463 15 6 -0.042228396 -0.016790913 0.037249220 16 6 -0.042188679 0.016758176 0.037231310 17 6 -0.005552499 -0.000001036 -0.001823211 18 1 0.002129446 0.003042164 -0.001079575 19 1 0.002124979 -0.003040833 -0.001077001 20 1 -0.000476140 0.000000090 -0.000301526 21 1 -0.000122995 0.000000106 -0.000079991 22 8 -0.004015934 -0.002567921 -0.002720385 23 8 -0.004010882 0.002568292 -0.002719226 ------------------------------------------------------------------- Cartesian Forces: Max 0.046618120 RMS 0.014661943 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= -0.0010605076 Current lowest Hessian eigenvalue = 0.0005782328 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005584 at pt 67 Maximum DWI gradient std dev = 0.001685623 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06266 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627390 -0.673776 1.471153 2 6 0 -0.627040 0.673016 1.471408 3 6 0 -0.908129 1.321061 0.173955 4 6 0 -2.121823 0.772037 -0.577940 5 6 0 -2.122164 -0.771251 -0.578329 6 6 0 -0.908947 -1.321161 0.173557 7 1 0 -0.295144 -1.279889 2.304472 8 1 0 -0.294552 1.278661 2.304961 9 1 0 -0.860651 2.416684 0.182496 10 1 0 -3.065955 1.150945 -0.145991 11 1 0 -3.066596 -1.149963 -0.146855 12 1 0 -0.861658 -2.416757 0.181397 13 1 0 -2.097708 1.152206 -1.617702 14 1 0 -2.097927 -1.150907 -1.618282 15 6 0 0.468054 -0.760124 -0.858166 16 6 0 0.468085 0.760546 -0.857677 17 6 0 2.355146 -0.000266 0.319758 18 1 0 0.368608 -1.327526 -1.784669 19 1 0 0.369026 1.328325 -1.784048 20 1 0 3.400522 -0.000282 -0.016151 21 1 0 2.197533 -0.000577 1.406859 22 8 0 1.708298 1.159670 -0.253303 23 8 0 1.708059 -1.159790 -0.253944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.396020 1.477281 0.000000 4 C 2.919330 2.538505 1.529649 0.000000 5 C 2.538548 2.919370 2.533294 1.543287 0.000000 6 C 1.477206 2.395960 2.642222 2.533238 1.529585 7 H 1.082673 2.148951 3.417572 3.981891 3.450689 8 H 2.148959 1.082665 2.217986 3.450609 3.981917 9 H 3.356484 2.180882 1.096684 2.207642 3.511865 10 H 3.448385 2.965249 2.188039 1.105231 2.184604 11 H 2.965540 3.448690 3.296643 2.184608 1.105235 12 H 2.180903 3.356467 3.738114 3.511839 2.207657 13 H 3.877766 3.454719 2.157230 1.107345 2.186454 14 H 3.454670 3.877678 3.276943 2.186457 1.107352 15 C 2.575497 2.946190 2.700090 3.022169 2.605315 16 C 2.946319 2.575188 1.808980 2.604997 3.022222 17 C 3.267239 3.266961 3.523653 4.630935 4.631121 18 H 3.466956 3.949116 3.532885 3.473702 2.822879 19 H 3.949379 3.466925 2.337724 2.822850 3.473904 20 H 4.346234 4.345965 4.510717 5.604318 5.604507 21 H 2.904741 2.904497 3.593316 4.815931 4.816087 22 O 3.433761 2.943681 2.655991 3.863350 4.301922 23 O 2.943891 3.433467 3.630724 4.301735 3.863521 6 7 8 9 10 6 C 0.000000 7 H 2.217939 0.000000 8 H 3.417518 2.558550 0.000000 9 H 3.738167 4.299678 2.473948 0.000000 10 H 3.296377 4.426185 3.701911 2.563857 0.000000 11 H 2.188018 3.702274 4.426493 4.206618 2.300908 12 H 1.096645 2.474036 4.299680 4.833441 4.206496 13 H 3.277088 4.954571 4.319102 2.523871 1.761657 14 H 2.157162 4.319104 4.954472 4.183462 2.898835 15 C 1.809792 3.294679 3.839737 3.597297 4.080270 16 C 2.700585 3.839932 3.294288 2.364380 3.626065 17 C 3.524264 3.549727 3.549307 4.025150 5.561523 18 H 2.338127 4.142935 4.894595 4.404534 4.541399 19 H 3.533441 4.894885 4.142800 2.562016 3.809697 20 H 4.511345 4.547597 4.547178 4.902936 6.569437 21 H 3.593771 2.942072 2.941687 4.085915 5.607285 22 O 3.631349 4.062935 3.251197 2.893009 4.775466 23 O 2.656598 3.251575 4.062571 4.424919 5.304937 11 12 13 14 15 11 H 0.000000 12 H 2.564034 0.000000 13 H 2.898641 4.183548 0.000000 14 H 1.761652 2.523803 2.303113 0.000000 15 C 3.626526 2.365007 3.288927 2.704579 0.000000 16 C 4.080353 3.597658 2.704502 3.288858 1.520670 17 C 5.561908 4.025717 4.990977 4.990975 2.350745 18 H 3.809802 2.562302 3.501380 2.478442 1.090982 19 H 4.541565 4.404906 2.478602 3.501418 2.286632 20 H 6.569815 4.903524 5.841552 5.841550 3.144156 21 H 5.607688 4.086359 5.378287 5.378263 2.949296 22 O 5.305219 4.425434 4.043182 4.657175 2.364249 23 O 4.775866 2.893602 4.657147 4.043145 1.436115 16 17 18 19 20 16 C 0.000000 17 C 2.350784 0.000000 18 H 2.286756 3.183797 0.000000 19 H 1.091031 3.183681 2.655851 0.000000 20 H 3.144235 1.098020 3.752564 3.752416 0.000000 21 H 2.949308 1.098467 3.910449 3.910410 1.863368 22 O 1.436208 1.446466 3.213408 2.040900 2.065274 23 O 2.364258 1.446496 2.040927 3.213245 2.065293 21 22 23 21 H 0.000000 22 O 2.083666 0.000000 23 O 2.083657 2.319460 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893640 1.1109128 1.0173964 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8967741922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.710702192794E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002515467 0.002881722 0.002725742 2 6 0.002518722 -0.002878159 0.002718245 3 6 0.045699909 -0.014025249 -0.036173444 4 6 0.002145255 -0.000205727 -0.000356687 5 6 0.002144018 0.000208604 -0.000357701 6 6 0.045761088 0.014054392 -0.036205962 7 1 -0.004228710 -0.001015222 0.000836026 8 1 -0.004226471 0.001017514 0.000835290 9 1 0.001058749 -0.000705677 -0.000670762 10 1 0.001580514 0.000605923 0.002060778 11 1 0.001580162 -0.000607533 0.002061558 12 1 0.001063585 0.000707089 -0.000673521 13 1 -0.001736727 -0.000087560 -0.000075082 14 1 -0.001737901 0.000088993 -0.000075859 15 6 -0.040456723 -0.014811489 0.036108807 16 6 -0.040405601 0.014773075 0.036080819 17 6 -0.005963204 -0.000001515 -0.001858884 18 1 0.001619736 0.002953259 -0.000660468 19 1 0.001615803 -0.002952204 -0.000658988 20 1 -0.000515934 -0.000000006 -0.000318190 21 1 -0.000146583 0.000000176 -0.000083369 22 8 -0.004944798 -0.002602440 -0.002630194 23 8 -0.004940357 0.002602034 -0.002628156 ------------------------------------------------------------------- Cartesian Forces: Max 0.045761088 RMS 0.014124338 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 = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487220 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32049 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626624 -0.672933 1.471861 2 6 0 -0.626272 0.672174 1.472113 3 6 0 -0.893176 1.316488 0.162309 4 6 0 -2.120951 0.771961 -0.578055 5 6 0 -2.121292 -0.771173 -0.578444 6 6 0 -0.893970 -1.316577 0.161899 7 1 0 -0.311903 -1.283931 2.307646 8 1 0 -0.311302 1.282711 2.308133 9 1 0 -0.856146 2.413928 0.179613 10 1 0 -3.059432 1.153335 -0.137506 11 1 0 -3.060074 -1.152360 -0.138366 12 1 0 -0.857133 -2.413994 0.178502 13 1 0 -2.104673 1.151978 -1.617922 14 1 0 -2.104897 -1.150673 -1.618505 15 6 0 0.454981 -0.764711 -0.846405 16 6 0 0.455031 0.765119 -0.845927 17 6 0 2.353102 -0.000266 0.319138 18 1 0 0.374038 -1.316229 -1.786828 19 1 0 0.374442 1.317032 -1.786203 20 1 0 3.398404 -0.000283 -0.017441 21 1 0 2.196900 -0.000576 1.406526 22 8 0 1.706953 1.159022 -0.253944 23 8 0 1.706715 -1.159142 -0.254584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345108 0.000000 3 C 2.396618 1.483902 0.000000 4 C 2.919399 2.539136 1.533649 0.000000 5 C 2.539180 2.919439 2.532847 1.543134 0.000000 6 C 1.483831 2.396551 2.633066 2.532785 1.533588 7 H 1.082083 2.150184 3.420897 3.978268 3.444754 8 H 2.150192 1.082077 2.223573 3.444673 3.978295 9 H 3.354295 2.181079 1.098200 2.206773 3.510002 10 H 3.441493 2.956798 2.192983 1.104662 2.185925 11 H 2.957087 3.441796 3.298646 2.185930 1.104664 12 H 2.181102 3.354276 3.730692 3.509975 2.206791 13 H 3.880939 3.458930 2.159632 1.107249 2.186161 14 H 3.458886 3.880854 3.275126 2.186164 1.107256 15 C 2.559815 2.934157 2.677017 3.011444 2.590179 16 C 2.934300 2.559525 1.771499 2.589881 3.011508 17 C 3.264968 3.264690 3.506673 4.628006 4.628191 18 H 3.469036 3.946526 3.512288 3.470827 2.825588 19 H 3.946781 3.468990 2.324554 2.825546 3.471019 20 H 4.344115 4.343846 4.492645 5.601244 5.601433 21 H 2.903209 2.902964 3.582081 4.814479 4.814635 22 O 3.432207 2.942827 2.637941 3.861050 4.299583 23 O 2.943039 3.431913 3.614135 4.299397 3.861223 6 7 8 9 10 6 C 0.000000 7 H 2.223534 0.000000 8 H 3.420837 2.566643 0.000000 9 H 3.730738 4.301033 2.471255 0.000000 10 H 3.298384 4.412250 3.681047 2.558150 0.000000 11 H 2.192973 3.681403 4.412559 4.204381 2.305696 12 H 1.098161 2.471351 4.301034 4.827922 4.204263 13 H 3.275260 4.955579 4.318237 2.526355 1.761590 14 H 2.159562 4.318247 4.955485 4.183179 2.900508 15 C 1.772260 3.287209 3.837999 3.588246 4.066023 16 C 2.677494 3.838206 3.286832 2.342965 3.606109 17 C 3.507260 3.564297 3.563871 4.018341 5.552913 18 H 2.324948 4.151660 4.898254 4.392529 4.539574 19 H 3.512815 4.898539 4.151506 2.565532 3.812675 20 H 4.493248 4.562912 4.562487 4.895757 6.561166 21 H 3.582518 2.958566 2.958175 4.081205 5.598623 22 O 3.614736 4.074990 3.263876 2.886561 4.767810 23 O 2.638524 3.264263 4.074623 4.418552 5.298812 11 12 13 14 15 11 H 0.000000 12 H 2.558334 0.000000 13 H 2.900319 4.183259 0.000000 14 H 1.761584 2.526288 2.302651 0.000000 15 C 3.606550 2.343547 3.289493 2.701497 0.000000 16 C 4.066120 3.588592 2.701429 3.289433 1.529830 17 C 5.553296 4.018889 4.995160 4.995163 2.354937 18 H 3.812795 2.565812 3.502083 2.490153 1.093215 19 H 4.539732 4.392880 2.490295 3.502115 2.285467 20 H 6.561543 4.896325 5.845777 5.845779 3.152027 21 H 5.599024 4.081636 5.383233 5.383215 2.948539 22 O 5.299093 4.419048 4.048330 4.661214 2.370483 23 O 4.768210 2.887132 4.661184 4.048301 1.439675 16 17 18 19 20 16 C 0.000000 17 C 2.354966 0.000000 18 H 2.285577 3.175460 0.000000 19 H 1.093262 3.175347 2.633262 0.000000 20 H 3.152091 1.098155 3.742892 3.742751 0.000000 21 H 2.948549 1.098550 3.905289 3.905248 1.863141 22 O 1.439761 1.445642 3.202072 2.036755 2.064202 23 O 2.370481 1.445671 2.036781 3.201913 2.064220 21 22 23 21 H 0.000000 22 O 2.083717 0.000000 23 O 2.083709 2.318164 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950260 1.1153605 1.0206962 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2355659294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.798491170593E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=9.87D-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 0.002093718 0.002100231 0.001566133 2 6 0.002096279 -0.002095386 0.001561324 3 6 0.043640919 -0.013242134 -0.033405305 4 6 0.003060741 -0.000241435 -0.000331023 5 6 0.003061803 0.000244373 -0.000332398 6 6 0.043717710 0.013277211 -0.033449577 7 1 -0.004222436 -0.000979168 0.000697614 8 1 -0.004220060 0.000981382 0.000697208 9 1 0.001202210 -0.000696972 -0.000774462 10 1 0.001723064 0.000588486 0.002196287 11 1 0.001723350 -0.000590465 0.002197662 12 1 0.001207199 0.000698778 -0.000777317 13 1 -0.001764700 -0.000030852 -0.000019380 14 1 -0.001766293 0.000032356 -0.000020220 15 6 -0.037626825 -0.012676405 0.034054540 16 6 -0.037565321 0.012632928 0.034016662 17 6 -0.006285273 -0.000002069 -0.001858045 18 1 0.001129105 0.002798560 -0.000314867 19 1 0.001125959 -0.002798014 -0.000314599 20 1 -0.000549274 -0.000000132 -0.000330483 21 1 -0.000171370 0.000000253 -0.000085748 22 8 -0.005806932 -0.002573074 -0.002488548 23 8 -0.005803573 0.002571549 -0.002485457 ------------------------------------------------------------------- Cartesian Forces: Max 0.043717710 RMS 0.013258169 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401476 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57833 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625959 -0.672276 1.472227 2 6 0 -0.625606 0.671519 1.472478 3 6 0 -0.878024 1.311934 0.150898 4 6 0 -2.119691 0.771869 -0.578157 5 6 0 -2.120031 -0.771081 -0.578546 6 6 0 -0.878788 -1.312009 0.150470 7 1 0 -0.329766 -1.288088 2.310470 8 1 0 -0.329155 1.286878 2.310956 9 1 0 -0.850761 2.411071 0.176146 10 1 0 -3.051897 1.155781 -0.127894 11 1 0 -3.052536 -1.154815 -0.128747 12 1 0 -0.851726 -2.411129 0.175023 13 1 0 -2.112192 1.151989 -1.617908 14 1 0 -2.112425 -1.150677 -1.618495 15 6 0 0.442104 -0.768861 -0.834648 16 6 0 0.442178 0.769253 -0.834185 17 6 0 2.350802 -0.000267 0.318477 18 1 0 0.377880 -1.304831 -1.787828 19 1 0 0.378273 1.305634 -1.787203 20 1 0 3.395998 -0.000284 -0.018872 21 1 0 2.196110 -0.000575 1.406160 22 8 0 1.705286 1.158341 -0.254588 23 8 0 1.705049 -1.158462 -0.255227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343794 0.000000 3 C 2.397193 1.490107 0.000000 4 C 2.919052 2.539185 1.537832 0.000000 5 C 2.539230 2.919093 2.532513 1.542950 0.000000 6 C 1.490041 2.397121 2.623944 2.532447 1.537775 7 H 1.081484 2.151700 3.424099 3.973842 3.437843 8 H 2.151706 1.081478 2.228841 3.437764 3.973871 9 H 3.352222 2.181104 1.099765 2.205933 3.508091 10 H 3.433272 2.946623 2.197233 1.104144 2.187295 11 H 2.946904 3.433570 3.300236 2.187300 1.104145 12 H 2.181129 3.352199 3.723235 3.508061 2.205951 13 H 3.884040 3.462842 2.162736 1.107081 2.185985 14 H 3.462804 3.883959 3.273981 2.185987 1.107088 15 C 2.543965 2.921905 2.654006 3.000406 2.574904 16 C 2.922064 2.543700 1.734308 2.574632 3.000482 17 C 3.262489 3.262211 3.489308 4.624441 4.624625 18 H 3.469262 3.942403 3.490475 3.466100 2.826095 19 H 3.942651 3.469207 2.309667 2.826043 3.466283 20 H 4.341783 4.341514 4.474148 5.597485 5.597673 21 H 2.901658 2.901412 3.570527 4.812517 4.812672 22 O 3.430415 2.941566 2.619447 3.858044 4.296588 23 O 2.941780 3.430123 3.597229 4.296405 3.858217 6 7 8 9 10 6 C 0.000000 7 H 2.228811 0.000000 8 H 3.424034 2.574966 0.000000 9 H 3.723274 4.302390 2.468460 0.000000 10 H 3.299982 4.396375 3.657663 2.552096 0.000000 11 H 2.197237 3.658007 4.396683 4.201942 2.310596 12 H 1.099727 2.468562 4.302388 4.822201 4.201828 13 H 3.274100 4.956125 4.316640 2.528859 1.761590 14 H 2.162666 4.316656 4.956037 4.183131 2.902455 15 C 1.735000 3.279809 3.836108 3.578432 4.051147 16 C 2.654459 3.836327 3.279451 2.321212 3.585639 17 C 3.489863 3.579381 3.578950 4.010588 5.543000 18 H 2.310036 4.158977 4.900702 4.378890 4.535787 19 H 3.490965 4.900984 4.158811 2.566565 3.813375 20 H 4.474718 4.578820 4.578389 4.887497 6.551620 21 H 3.570940 2.975822 2.975424 4.075830 5.588565 22 O 3.597797 4.087295 3.276810 2.878930 4.758870 23 O 2.619996 3.277206 4.086926 4.411328 5.291547 11 12 13 14 15 11 H 0.000000 12 H 2.552286 0.000000 13 H 2.902273 4.183202 0.000000 14 H 1.761583 2.528795 2.302666 0.000000 15 C 3.586052 2.321740 3.290531 2.699225 0.000000 16 C 4.051260 3.578760 2.699169 3.290481 1.538115 17 C 5.543379 4.011113 4.999560 4.999569 2.358720 18 H 3.813504 2.566829 3.502184 2.500811 1.095418 19 H 4.535938 4.379219 2.500937 3.502214 2.283631 20 H 6.551992 4.888040 5.850197 5.850207 3.159381 21 H 5.588962 4.076246 5.388400 5.388389 2.947544 22 O 5.291824 4.411802 4.053618 4.665482 2.376175 23 O 4.759267 2.879477 4.665448 4.053598 1.443102 16 17 18 19 20 16 C 0.000000 17 C 2.358737 0.000000 18 H 2.283723 3.167148 0.000000 19 H 1.095460 3.167040 2.610465 0.000000 20 H 3.159427 1.098289 3.733642 3.733508 0.000000 21 H 2.947551 1.098628 3.899821 3.899780 1.862914 22 O 1.443179 1.444808 3.190619 2.032626 2.063124 23 O 2.376157 1.444835 2.032650 3.190463 2.063141 21 22 23 21 H 0.000000 22 O 2.083766 0.000000 23 O 2.083759 2.316803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009996 1.1201102 1.0242038 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6079235765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.879978200396E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=8.78D-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 0.001628458 0.001495400 0.000538135 2 6 0.001629677 -0.001489285 0.000536683 3 6 0.040358964 -0.011946582 -0.029851146 4 6 0.003913832 -0.000254976 -0.000234682 5 6 0.003917877 0.000258049 -0.000236543 6 6 0.040449491 0.011987084 -0.029905964 7 1 -0.004141842 -0.000918225 0.000551481 8 1 -0.004139411 0.000920263 0.000551539 9 1 0.001306028 -0.000648585 -0.000838276 10 1 0.001822825 0.000543935 0.002277284 11 1 0.001823935 -0.000546289 0.002279349 12 1 0.001311164 0.000650786 -0.000841243 13 1 -0.001744054 0.000030594 0.000045738 14 1 -0.001746072 -0.000029065 0.000044876 15 6 -0.033729267 -0.010402869 0.031038731 16 6 -0.033659808 0.010355610 0.030992262 17 6 -0.006504594 -0.000002728 -0.001818578 18 1 0.000686288 0.002587608 -0.000057279 19 1 0.000684073 -0.002587763 -0.000058217 20 1 -0.000574481 -0.000000284 -0.000337278 21 1 -0.000197201 0.000000330 -0.000086924 22 8 -0.006548884 -0.002471579 -0.002297141 23 8 -0.006546997 0.002468570 -0.002292806 ------------------------------------------------------------------- Cartesian Forces: Max 0.040449491 RMS 0.012052467 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 = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440254 at pt 36 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.83617 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625415 -0.671758 1.472252 2 6 0 -0.625063 0.671004 1.472503 3 6 0 -0.862696 1.307481 0.139761 4 6 0 -2.117962 0.771767 -0.578214 5 6 0 -2.118300 -0.770978 -0.578605 6 6 0 -0.863421 -1.307539 0.139309 7 1 0 -0.349094 -1.292385 2.312945 8 1 0 -0.348471 1.291183 2.313432 9 1 0 -0.844377 2.408207 0.172087 10 1 0 -3.043167 1.158231 -0.116937 11 1 0 -3.043798 -1.157277 -0.117778 12 1 0 -0.845317 -2.408254 0.170949 13 1 0 -2.120349 1.152302 -1.617573 14 1 0 -2.120592 -1.150983 -1.618164 15 6 0 0.429524 -0.772554 -0.822952 16 6 0 0.429626 0.772927 -0.822509 17 6 0 2.348175 -0.000268 0.317765 18 1 0 0.380209 -1.293243 -1.787914 19 1 0 0.380593 1.294043 -1.787296 20 1 0 3.393220 -0.000285 -0.020482 21 1 0 2.195102 -0.000573 1.405751 22 8 0 1.703230 1.157626 -0.255241 23 8 0 1.702993 -1.157748 -0.255879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342762 0.000000 3 C 2.397753 1.495919 0.000000 4 C 2.918197 2.538571 1.542132 0.000000 5 C 2.538614 2.918238 2.532308 1.542745 0.000000 6 C 1.495861 2.397676 2.615020 2.532238 1.542083 7 H 1.080878 2.153462 3.427218 3.968428 3.429726 8 H 2.153467 1.080873 2.233728 3.429652 3.968461 9 H 3.350308 2.181068 1.101353 2.205200 3.506228 10 H 3.423434 2.934440 2.200596 1.103691 2.188689 11 H 2.934706 3.423724 3.301298 2.188695 1.103692 12 H 2.181093 3.350281 3.715907 3.506195 2.205219 13 H 3.887035 3.466424 2.166563 1.106833 2.185970 14 H 3.466393 3.886961 3.273629 2.185972 1.106839 15 C 2.528046 2.909489 2.631196 2.989065 2.559514 16 C 2.909666 2.527813 1.697588 2.559274 2.989156 17 C 3.259751 3.259474 3.471539 4.620087 4.620268 18 H 3.467882 3.936897 3.467637 3.459552 2.824489 19 H 3.937141 3.467825 2.293359 2.824435 3.459727 20 H 4.339189 4.338920 4.455193 5.592876 5.593060 21 H 2.900040 2.899794 3.558632 4.809901 4.810055 22 O 3.428333 2.939872 2.600473 3.854181 4.292805 23 O 2.940086 3.428044 3.580034 4.292625 3.854352 6 7 8 9 10 6 C 0.000000 7 H 2.233709 0.000000 8 H 3.427148 2.583569 0.000000 9 H 3.715940 4.303831 2.465568 0.000000 10 H 3.301056 4.378113 3.631219 2.545713 0.000000 11 H 2.200617 3.631542 4.378416 4.199304 2.315508 12 H 1.101319 2.465674 4.303827 4.816462 4.199195 13 H 3.273732 4.956088 4.314121 2.531459 1.761686 14 H 2.166495 4.314142 4.956010 4.183487 2.904703 15 C 1.698194 3.272663 3.834214 3.567936 4.035588 16 C 2.631616 3.834448 3.272332 2.299227 3.564629 17 C 3.472053 3.595215 3.594779 4.001795 5.531514 18 H 2.293689 4.165205 4.902171 4.363708 4.530054 19 H 3.468084 4.902452 4.165035 2.565364 3.811913 20 H 4.455720 4.595577 4.595139 4.878027 6.540530 21 H 3.559017 2.994114 2.993708 4.069715 5.576815 22 O 3.580560 4.100021 3.290198 2.869994 4.748412 23 O 2.600980 3.290600 4.099650 4.403213 5.282906 11 12 13 14 15 11 H 0.000000 12 H 2.545903 0.000000 13 H 2.904531 4.183548 0.000000 14 H 1.761678 2.531399 2.303286 0.000000 15 C 3.565003 2.299690 3.292164 2.697899 0.000000 16 C 4.035716 3.568242 2.697855 3.292128 1.545481 17 C 5.531884 4.002292 5.004164 5.004182 2.361966 18 H 3.812042 2.565601 3.501784 2.510589 1.097589 19 H 4.530201 4.364010 2.510699 3.501812 2.281048 20 H 6.540894 4.878541 5.854792 5.854811 3.166047 21 H 5.577202 4.070112 5.393767 5.393767 2.946241 22 O 5.283176 4.403662 4.059031 4.669995 2.381223 23 O 4.748800 2.870511 4.669956 4.059023 1.446261 16 17 18 19 20 16 C 0.000000 17 C 2.361967 0.000000 18 H 2.281119 3.158886 0.000000 19 H 1.097625 3.158782 2.587286 0.000000 20 H 3.166069 1.098422 3.724754 3.724626 0.000000 21 H 2.946244 1.098701 3.894140 3.894101 1.862693 22 O 1.446325 1.443957 3.179030 2.028588 2.062022 23 O 2.381185 1.443983 2.028608 3.178877 2.062037 21 22 23 21 H 0.000000 22 O 2.083808 0.000000 23 O 2.083804 2.315374 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072414 1.1252066 1.0279538 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0156859540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.953044894494E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 0.001104989 0.001022136 -0.000325662 2 6 0.001104221 -0.001014756 -0.000323212 3 6 0.035797154 -0.010115308 -0.025484011 4 6 0.004657074 -0.000241257 -0.000053842 5 6 0.004664679 0.000244553 -0.000056296 6 6 0.035897114 0.010159727 -0.025546373 7 1 -0.003977011 -0.000829078 0.000404750 8 1 -0.003974653 0.000830835 0.000405398 9 1 0.001360049 -0.000558292 -0.000855117 10 1 0.001866792 0.000469866 0.002290803 11 1 0.001868892 -0.000472571 0.002293611 12 1 0.001365285 0.000560818 -0.000858177 13 1 -0.001668534 0.000093065 0.000118685 14 1 -0.001670931 -0.000091566 0.000117857 15 6 -0.028738522 -0.007996928 0.026987687 16 6 -0.028665631 0.007948174 0.026935605 17 6 -0.006595150 -0.000003513 -0.001733774 18 1 0.000313110 0.002324040 0.000104351 19 1 0.000311834 -0.002325018 0.000102362 20 1 -0.000588678 -0.000000457 -0.000336352 21 1 -0.000224012 0.000000401 -0.000086451 22 8 -0.007104116 -0.002283883 -0.002053811 23 8 -0.007103956 0.002279012 -0.002048033 ------------------------------------------------------------------- Cartesian Forces: Max 0.035897114 RMS 0.010491552 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 = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.001655627 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09399 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625046 -0.671351 1.471917 2 6 0 -0.624694 0.670601 1.472170 3 6 0 -0.847207 1.303256 0.128969 4 6 0 -2.115625 0.771661 -0.578172 5 6 0 -2.115958 -0.770870 -0.578563 6 6 0 -0.847884 -1.303293 0.128488 7 1 0 -0.370494 -1.296854 2.315091 8 1 0 -0.369859 1.295660 2.315583 9 1 0 -0.836774 2.405470 0.167396 10 1 0 -3.032941 1.160600 -0.104260 11 1 0 -3.033558 -1.159663 -0.105083 12 1 0 -0.837686 -2.405502 0.166240 13 1 0 -2.129291 1.153018 -1.616776 14 1 0 -2.129548 -1.151691 -1.617372 15 6 0 0.417399 -0.775724 -0.811429 16 6 0 0.417535 0.776074 -0.811011 17 6 0 2.345098 -0.000270 0.316986 18 1 0 0.381086 -1.281305 -1.787370 19 1 0 0.381465 1.282098 -1.786764 20 1 0 3.389933 -0.000288 -0.022331 21 1 0 2.193770 -0.000571 1.405281 22 8 0 1.700676 1.156875 -0.255909 23 8 0 1.700438 -1.156999 -0.256544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.398320 1.501317 0.000000 4 C 2.916672 2.537122 1.546456 0.000000 5 C 2.537163 2.916713 2.532259 1.542532 0.000000 6 C 1.501270 2.398239 2.606549 2.532187 1.546417 7 H 1.080274 2.155460 3.430299 3.961717 3.420020 8 H 2.155464 1.080271 2.238123 3.419954 3.961754 9 H 3.348646 2.181097 1.102932 2.204690 3.504555 10 H 3.411501 2.919741 2.202767 1.103329 2.190069 11 H 2.919985 3.411776 3.301649 2.190075 1.103328 12 H 2.181120 3.348615 3.708957 3.504518 2.204707 13 H 3.889872 3.469600 2.171161 1.106489 2.186186 14 H 3.469577 3.889808 3.274275 2.186188 1.106496 15 C 2.512221 2.897005 2.608780 2.977418 2.544042 16 C 2.897201 2.512028 1.661642 2.543842 2.977525 17 C 3.256681 3.256407 3.453309 4.614676 4.614852 18 H 3.465155 3.930157 3.443983 3.451144 2.820813 19 H 3.930398 3.465103 2.275987 2.820763 3.451312 20 H 4.336261 4.335996 4.435704 5.587131 5.587310 21 H 2.898294 2.898048 3.546333 4.806382 4.806533 22 O 3.425898 2.937698 2.580942 3.849207 4.288007 23 O 2.937909 3.425612 3.562579 4.287833 3.849374 6 7 8 9 10 6 C 0.000000 7 H 2.238119 0.000000 8 H 3.430226 2.592514 0.000000 9 H 3.708983 4.305486 2.462599 0.000000 10 H 3.301426 4.356714 3.600818 2.539025 0.000000 11 H 2.202806 3.601107 4.357009 4.196460 2.320264 12 H 1.102902 2.462707 4.305477 4.810972 4.196356 13 H 3.274357 4.955281 4.310382 2.534266 1.761915 14 H 2.171099 4.310407 4.955216 4.184501 2.907287 15 C 1.662141 3.266110 3.832572 3.556830 4.019240 16 C 2.609158 3.832822 3.265815 2.277170 3.543041 17 C 3.453771 3.612200 3.611760 3.991775 5.518005 18 H 2.276260 4.170767 4.902947 4.347022 4.522316 19 H 3.444377 4.903228 4.170602 2.562189 3.808380 20 H 4.436177 4.613614 4.613172 4.867106 6.527457 21 H 3.546681 3.013893 3.013479 4.062707 5.562872 22 O 3.563053 4.113462 3.304383 2.859515 4.736047 23 O 2.581395 3.304789 4.113089 4.394127 5.272508 11 12 13 14 15 11 H 0.000000 12 H 2.539210 0.000000 13 H 2.907131 4.184550 0.000000 14 H 1.761907 2.534211 2.304709 0.000000 15 C 3.543365 2.277553 3.294580 2.697746 0.000000 16 C 4.019385 3.557108 2.697715 3.294560 1.551797 17 C 5.518358 3.992239 5.008959 5.008989 2.364460 18 H 3.808501 2.562384 3.501003 2.519719 1.099724 19 H 4.522459 4.347292 2.519813 3.501030 2.277543 20 H 6.527805 4.867583 5.859540 5.859570 3.171740 21 H 5.563241 4.063082 5.399301 5.399314 2.944514 22 O 5.272767 4.394544 4.064557 4.674791 2.385443 23 O 4.736420 2.859997 4.674745 4.064564 1.448951 16 17 18 19 20 16 C 0.000000 17 C 2.364442 0.000000 18 H 2.277589 3.150668 0.000000 19 H 1.099753 3.150569 2.563403 0.000000 20 H 3.171736 1.098552 3.716118 3.715995 0.000000 21 H 2.944510 1.098766 3.888332 3.888296 1.862494 22 O 1.448999 1.443078 3.167241 2.024726 2.060868 23 O 2.385381 1.443102 2.024740 3.167089 2.060880 21 22 23 21 H 0.000000 22 O 2.083837 0.000000 23 O 2.083835 2.313874 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136916 1.1307292 1.0320052 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4623246575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.101548652088 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 0.000500365 0.000643212 -0.000985056 2 6 0.000497010 -0.000634575 -0.000978431 3 6 0.029915714 -0.007742304 -0.020300301 4 6 0.005227771 -0.000192280 0.000232784 5 6 0.005239269 0.000195857 0.000229712 6 6 0.030017435 0.007787673 -0.020364803 7 1 -0.003709014 -0.000704597 0.000264435 8 1 -0.003706913 0.000705977 0.000265766 9 1 0.001351917 -0.000425595 -0.000816784 10 1 0.001835795 0.000362567 0.002216939 11 1 0.001838988 -0.000365547 0.002220459 12 1 0.001357122 0.000428275 -0.000819851 13 1 -0.001528197 0.000151628 0.000197546 14 1 -0.001530853 -0.000150228 0.000196831 15 6 -0.022660839 -0.005484691 0.021828054 16 6 -0.022591908 0.005438152 0.021775674 17 6 -0.006510750 -0.000004406 -0.001589817 18 1 0.000027537 0.002004216 0.000166698 19 1 0.000027048 -0.002006021 0.000163997 20 1 -0.000586905 -0.000000641 -0.000323618 21 1 -0.000251689 0.000000451 -0.000083434 22 8 -0.007378652 -0.001987047 -0.001752104 23 8 -0.007380255 0.001979927 -0.001744695 ------------------------------------------------------------------- Cartesian Forces: Max 0.030017435 RMS 0.008570192 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 = 0.000006559 at pt 19 Maximum DWI gradient std dev = 0.002175169 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35177 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624975 -0.671039 1.471174 2 6 0 -0.624627 0.670294 1.471432 3 6 0 -0.831578 1.299493 0.118680 4 6 0 -2.112417 0.771570 -0.577906 5 6 0 -2.112742 -0.770776 -0.578300 6 6 0 -0.832198 -1.299504 0.118161 7 1 0 -0.395031 -1.301510 2.316964 8 1 0 -0.394382 1.300324 2.317468 9 1 0 -0.827542 2.403086 0.161996 10 1 0 -3.020721 1.162711 -0.089207 11 1 0 -3.021313 -1.161796 -0.090004 12 1 0 -0.828418 -2.403099 0.160820 13 1 0 -2.139269 1.154309 -1.615250 14 1 0 -2.139545 -1.152973 -1.615851 15 6 0 0.406030 -0.778223 -0.800326 16 6 0 0.406204 0.778547 -0.799938 17 6 0 2.341350 -0.000273 0.316116 18 1 0 0.380542 -1.268779 -1.786581 19 1 0 0.380920 1.269556 -1.785994 20 1 0 3.385895 -0.000294 -0.024502 21 1 0 2.191894 -0.000568 1.404728 22 8 0 1.697430 1.156095 -0.256599 23 8 0 1.697192 -1.156222 -0.257231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341333 0.000000 3 C 2.398942 1.506207 0.000000 4 C 2.914160 2.534474 1.550639 0.000000 5 C 2.534510 2.914201 2.532425 1.542346 0.000000 6 C 1.506171 2.398860 2.598998 2.532354 1.550614 7 H 1.079690 2.157695 3.433401 3.953144 3.408044 8 H 2.157697 1.079688 2.241831 3.407992 3.953187 9 H 3.347420 2.181368 1.104450 2.204587 3.503309 10 H 3.396620 2.901609 2.203241 1.103102 2.191349 11 H 2.901818 3.396871 3.300974 2.191356 1.103100 12 H 2.181387 3.347384 3.702834 3.503269 2.204601 13 H 3.892428 3.472178 2.176614 1.106026 2.186761 14 H 3.472162 3.892377 3.276274 2.186763 1.106032 15 C 2.496832 2.884673 2.587113 2.965452 2.528550 16 C 2.884888 2.496688 1.627067 2.528398 2.965572 17 C 3.253178 3.252912 3.434509 4.607717 4.607884 18 H 3.461405 3.922374 3.419836 3.440750 2.815034 19 H 3.922611 3.461368 2.258060 2.814995 3.440906 20 H 4.332900 4.332642 4.415544 5.579736 5.579905 21 H 2.896325 2.896083 3.533478 4.801471 4.801616 22 O 3.423037 2.934969 2.560719 3.842660 4.281791 23 O 2.935174 3.422759 3.544930 4.281627 3.842818 6 7 8 9 10 6 C 0.000000 7 H 2.241842 0.000000 8 H 3.433327 2.601834 0.000000 9 H 3.702852 4.307549 2.459628 0.000000 10 H 3.300779 4.330854 3.564923 2.532127 0.000000 11 H 2.203298 3.565161 4.331133 4.193389 2.324507 12 H 1.104426 2.459732 4.307535 4.806185 4.193294 13 H 3.276332 4.953355 4.304906 2.537455 1.762338 14 H 2.176563 4.304931 4.953308 4.186603 2.910242 15 C 1.627440 3.260832 3.831665 3.545207 4.001942 16 C 2.587439 3.831931 3.260583 2.255343 3.520871 17 C 3.434908 3.631031 3.630591 3.980171 5.501693 18 H 2.258257 4.176322 4.903469 4.328858 4.512406 19 H 3.420166 4.903749 4.176175 2.557330 3.802850 20 H 4.415949 4.633684 4.633241 4.854283 6.511643 21 H 3.533783 3.035920 3.035496 4.054495 5.545847 22 O 3.545339 4.128128 3.319985 2.847050 4.721124 23 O 2.561106 3.320389 4.127756 4.383915 5.259695 11 12 13 14 15 11 H 0.000000 12 H 2.532299 0.000000 13 H 2.910106 4.186635 0.000000 14 H 1.762329 2.537406 2.307282 0.000000 15 C 3.521131 2.255634 3.298080 2.699162 0.000000 16 C 4.002100 3.545451 2.699141 3.298079 1.556771 17 C 5.502020 3.980593 5.013899 5.013944 2.365821 18 H 3.802951 2.557466 3.500023 2.528517 1.101813 19 H 4.512543 4.329086 2.528595 3.500049 2.272790 20 H 6.511965 4.854714 5.864386 5.864431 3.175952 21 H 5.546188 4.054843 5.404904 5.404933 2.942162 22 O 5.259934 4.384291 4.070160 4.679930 2.388501 23 O 4.721471 2.847486 4.679873 4.070186 1.450839 16 17 18 19 20 16 C 0.000000 17 C 2.365783 0.000000 18 H 2.272811 3.142484 0.000000 19 H 1.101833 3.142391 2.538336 0.000000 20 H 3.175918 1.098679 3.707576 3.707458 0.000000 21 H 2.942152 1.098823 3.882500 3.882467 1.862347 22 O 1.450870 1.442159 3.155163 2.021168 2.059615 23 O 2.388413 1.442180 2.021175 3.155011 2.059624 21 22 23 21 H 0.000000 22 O 2.083835 0.000000 23 O 2.083836 2.312317 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202322 1.1368190 1.0364595 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9533544031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.106515907112 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216127 0.000329895 -0.001378839 2 6 -0.000222522 -0.000320099 -0.001368312 3 6 0.022778431 -0.004886801 -0.014397988 4 6 0.005526111 -0.000096578 0.000655851 5 6 0.005541273 0.000100381 0.000652336 6 6 0.022870184 0.004928275 -0.014456371 7 1 -0.003304390 -0.000532274 0.000137409 8 1 -0.003302817 0.000533226 0.000139423 9 1 0.001264670 -0.000254914 -0.000712569 10 1 0.001700319 0.000217950 0.002023085 11 1 0.001704543 -0.000221014 0.002027103 12 1 0.001269573 0.000257441 -0.000715453 13 1 -0.001307099 0.000197864 0.000279054 14 1 -0.001309766 -0.000196654 0.000278557 15 6 -0.015641853 -0.002969537 0.015550345 16 6 -0.015587408 0.002930651 0.015505745 17 6 -0.006168688 -0.000005314 -0.001361031 18 1 -0.000153125 0.001615207 0.000132145 19 1 -0.000153181 -0.001617621 0.000129313 20 1 -0.000560276 -0.000000806 -0.000291329 21 1 -0.000279543 0.000000452 -0.000076216 22 8 -0.007222645 -0.001545252 -0.001380704 23 8 -0.007225662 0.001535523 -0.001371554 ------------------------------------------------------------------- Cartesian Forces: Max 0.022870184 RMS 0.006327986 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 = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003329948 at pt 73 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60943 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625546 -0.670827 1.469925 2 6 0 -0.625204 0.670090 1.470193 3 6 0 -0.815897 1.296697 0.109272 4 6 0 -2.107804 0.771540 -0.577097 5 6 0 -2.108116 -0.770744 -0.577494 6 6 0 -0.816448 -1.296676 0.108710 7 1 0 -0.424628 -1.306241 2.318748 8 1 0 -0.423968 1.305062 2.319273 9 1 0 -0.815893 2.401520 0.155815 10 1 0 -3.005709 1.164105 -0.070647 11 1 0 -3.006258 -1.163219 -0.071401 12 1 0 -0.816723 -2.401511 0.154612 13 1 0 -2.150625 1.156500 -1.612418 14 1 0 -2.150926 -1.155153 -1.613024 15 6 0 0.396078 -0.779759 -0.790327 16 6 0 0.396288 0.780056 -0.789969 17 6 0 2.336508 -0.000278 0.315134 18 1 0 0.378600 -1.255436 -1.786234 19 1 0 0.378978 1.256189 -1.785672 20 1 0 3.380658 -0.000302 -0.027079 21 1 0 2.188972 -0.000564 1.404054 22 8 0 1.693153 1.155334 -0.257312 23 8 0 1.692913 -1.155468 -0.257937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340917 0.000000 3 C 2.399741 1.510333 0.000000 4 C 2.909950 2.529781 1.554322 0.000000 5 C 2.529806 2.909992 2.532941 1.542284 0.000000 6 C 1.510311 2.399663 2.593373 2.532874 1.554312 7 H 1.079176 2.160130 3.436592 3.941596 3.392508 8 H 2.160130 1.079176 2.244501 3.392479 3.941647 9 H 3.347003 2.182155 1.105803 2.205228 3.502976 10 H 3.377204 2.878374 2.201188 1.103101 2.192307 11 H 2.878528 3.377418 3.298714 2.192314 1.103098 12 H 2.182169 3.346964 3.698486 3.502933 2.205238 13 H 3.894332 3.473614 2.182973 1.105403 2.187954 14 H 3.473604 3.894299 3.280270 2.187956 1.105407 15 C 2.482805 2.873157 2.567067 2.953206 2.513238 16 C 2.873382 2.482715 1.595288 2.513138 2.953331 17 C 3.249145 3.248891 3.414993 4.598227 4.598378 18 H 3.457260 3.914025 3.396049 3.428243 2.807086 19 H 3.914252 3.457246 2.240576 2.807066 3.428379 20 H 4.329006 4.328762 4.394527 5.569693 5.569845 21 H 2.893977 2.893742 3.519742 4.794100 4.794233 22 O 3.419733 2.931640 2.539626 3.833645 4.273398 23 O 2.931832 3.419469 3.527334 4.273251 3.833790 6 7 8 9 10 6 C 0.000000 7 H 2.244524 0.000000 8 H 3.436520 2.611303 0.000000 9 H 3.698497 4.310321 2.456904 0.000000 10 H 3.298557 4.298116 3.520933 2.525426 0.000000 11 H 2.201253 3.521091 4.298367 4.190071 2.327325 12 H 1.105787 2.456998 4.310301 4.803031 4.189990 13 H 3.280302 4.949568 4.296697 2.541305 1.763033 14 H 2.182940 4.296716 4.949545 4.190588 2.913510 15 C 1.595522 3.258388 3.832566 3.533355 3.983554 16 C 2.567327 3.832840 3.258196 2.234510 3.498357 17 C 3.415318 3.652928 3.652494 3.966314 5.481231 18 H 2.240681 4.183137 4.904636 4.309489 4.500107 19 H 3.396299 4.904906 4.183024 2.551249 3.795510 20 H 4.394852 4.657100 4.656664 4.838722 6.491796 21 H 3.519997 3.061432 3.061003 4.044418 5.524120 22 O 3.527666 4.144929 3.338175 2.831777 4.702576 23 O 2.539933 3.338565 4.144563 4.372352 5.243333 11 12 13 14 15 11 H 0.000000 12 H 2.525571 0.000000 13 H 2.913406 4.190600 0.000000 14 H 1.763025 2.541267 2.311653 0.000000 15 C 3.498541 2.234698 3.303125 2.702773 0.000000 16 C 3.983714 3.533553 2.702757 3.303142 1.559815 17 C 5.481513 3.966680 5.018760 5.018824 2.365355 18 H 3.795578 2.551307 3.499232 2.537431 1.103814 19 H 4.500231 4.309660 2.537488 3.499256 2.266294 20 H 6.492074 4.839093 5.869121 5.869184 3.177706 21 H 5.524414 4.044732 5.410176 5.410226 2.938864 22 O 5.243540 4.372677 4.075652 4.685429 2.389789 23 O 4.702878 2.832153 4.685360 4.075703 1.451335 16 17 18 19 20 16 C 0.000000 17 C 2.365297 0.000000 18 H 2.266293 3.134418 0.000000 19 H 1.103823 3.134330 2.511625 0.000000 20 H 3.177645 1.098799 3.698964 3.698852 0.000000 21 H 2.938847 1.098869 3.876866 3.876836 1.862325 22 O 1.451350 1.441194 3.142843 2.018195 2.058197 23 O 2.389675 1.441212 2.018192 3.142688 2.058200 21 22 23 21 H 0.000000 22 O 2.083764 0.000000 23 O 2.083770 2.310802 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265264 1.1437123 1.0414786 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4938461042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.110046496385 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-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 -0.001065774 0.000065979 -0.001404798 2 6 -0.001075252 -0.000055408 -0.001391781 3 6 0.014798596 -0.001815186 -0.008185147 4 6 0.005363801 0.000055468 0.001242214 5 6 0.005381157 -0.000051802 0.001238875 6 6 0.014865819 0.001846290 -0.008227383 7 1 -0.002707561 -0.000294896 0.000027731 8 1 -0.002706908 0.000295479 0.000030190 9 1 0.001074470 -0.000065790 -0.000529964 10 1 0.001416626 0.000039129 0.001656596 11 1 0.001421439 -0.000041874 0.001660519 12 1 0.001078576 0.000067726 -0.000532304 13 1 -0.000982125 0.000213865 0.000354782 14 1 -0.000984351 -0.000212958 0.000354640 15 6 -0.008256436 -0.000762377 0.008417837 16 6 -0.008228020 0.000737682 0.008390809 17 6 -0.005420743 -0.000005928 -0.001003167 18 1 -0.000209775 0.001134717 0.000017067 19 1 -0.000209966 -0.001137105 0.000014968 20 1 -0.000492277 -0.000000885 -0.000224166 21 1 -0.000304327 0.000000359 -0.000061659 22 8 -0.006376751 -0.000914075 -0.000928307 23 8 -0.006380219 0.000901588 -0.000917553 ------------------------------------------------------------------- Cartesian Forces: Max 0.014865819 RMS 0.003945952 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 = 0.000005907 at pt 28 Maximum DWI gradient std dev = 0.006055449 at pt 73 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 = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86662 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627786 -0.670755 1.468090 2 6 0 -0.627460 0.670034 1.468376 3 6 0 -0.800636 1.296020 0.101753 4 6 0 -2.100804 0.771721 -0.574803 5 6 0 -2.101091 -0.770919 -0.575203 6 6 0 -0.801115 -1.295966 0.101145 7 1 0 -0.461994 -1.310266 2.321005 8 1 0 -0.461335 1.309092 2.321567 9 1 0 -0.800597 2.401778 0.149197 10 1 0 -2.987279 1.163572 -0.047313 11 1 0 -2.987759 -1.162726 -0.048009 12 1 0 -0.801371 -2.401743 0.147963 13 1 0 -2.163209 1.160036 -1.607003 14 1 0 -2.163538 -1.158678 -1.607613 15 6 0 0.389108 -0.779904 -0.783598 16 6 0 0.389338 0.780178 -0.783263 17 6 0 2.329856 -0.000286 0.314125 18 1 0 0.375609 -1.241955 -1.787840 19 1 0 0.375978 1.242678 -1.787301 20 1 0 3.373562 -0.000316 -0.029763 21 1 0 2.183731 -0.000559 1.403267 22 8 0 1.687417 1.154830 -0.257999 23 8 0 1.687174 -1.154979 -0.258612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340788 0.000000 3 C 2.401032 1.513112 0.000000 4 C 2.902400 2.521044 1.556616 0.000000 5 C 2.521053 2.902439 2.534105 1.542640 0.000000 6 C 1.513099 2.400964 2.591986 2.534053 1.556618 7 H 1.078854 2.162392 3.439838 3.925056 3.371284 8 H 2.162388 1.078855 2.245634 3.371288 3.925114 9 H 3.348104 2.183839 1.106776 2.207216 3.504576 10 H 3.350882 2.847744 2.195717 1.103463 2.192316 11 H 2.847817 3.351037 3.294142 2.192324 1.103461 12 H 2.183847 3.348066 3.698052 3.504538 2.207222 13 H 3.894292 3.472260 2.189736 1.104591 2.190218 14 H 3.472254 3.894282 3.287092 2.190222 1.104593 15 C 2.473072 2.864806 2.551234 2.941223 2.498920 16 C 2.865019 2.473032 1.570153 2.498866 2.941331 17 C 3.244813 3.244587 3.394921 4.584423 4.584547 18 H 3.454584 3.907018 3.375711 3.414523 2.797572 19 H 3.907216 3.454597 2.226160 2.797570 3.414620 20 H 4.324793 4.324576 4.372837 5.555338 5.555462 21 H 2.891020 2.890801 3.504498 4.781884 4.781998 22 O 3.416477 2.928149 2.517889 3.820701 4.261681 23 O 2.928313 3.416239 3.510905 4.261563 3.820822 6 7 8 9 10 6 C 0.000000 7 H 2.245659 0.000000 8 H 3.439775 2.619358 0.000000 9 H 3.698057 4.314009 2.455250 0.000000 10 H 3.294037 4.255099 3.466001 2.520586 0.000000 11 H 2.195772 3.466047 4.255302 4.186677 2.326298 12 H 1.106768 2.455323 4.313986 4.803522 4.186621 13 H 3.287098 4.942243 4.283953 2.546149 1.764011 14 H 2.189726 4.283954 4.942250 4.197718 2.916493 15 C 1.570262 3.262547 3.837865 3.522585 3.964745 16 C 2.551417 3.838124 3.262417 2.216983 3.477090 17 C 3.395162 3.679408 3.679000 3.949285 5.455010 18 H 2.226177 4.193906 4.908721 4.290963 4.486091 19 H 3.375869 4.908961 4.193840 2.545165 3.787521 20 H 4.373073 4.685463 4.685054 4.819303 6.466471 21 H 3.504698 3.091510 3.091090 4.031146 5.495338 22 O 3.511151 4.165085 3.360817 2.812633 4.679450 23 O 2.518111 3.361170 4.164741 4.359569 5.222149 11 12 13 14 15 11 H 0.000000 12 H 2.520687 0.000000 13 H 2.916431 4.197711 0.000000 14 H 1.764007 2.546126 2.318714 0.000000 15 C 3.477194 2.217072 3.309937 2.708961 0.000000 16 C 3.964878 3.522725 2.708936 3.309968 1.560082 17 C 5.455222 3.949581 5.022422 5.022503 2.362055 18 H 3.787550 2.545138 3.499694 2.546897 1.105520 19 H 4.486183 4.291061 2.546922 3.499706 2.257970 20 H 6.466679 4.819596 5.872813 5.872894 3.175372 21 H 5.495557 4.031415 5.413372 5.413445 2.934353 22 O 5.222302 4.359827 4.080094 4.690803 2.388526 23 O 4.679681 2.812931 4.690725 4.080171 1.449574 16 17 18 19 20 16 C 0.000000 17 C 2.361990 0.000000 18 H 2.257960 3.127152 0.000000 19 H 1.105521 3.127074 2.484633 0.000000 20 H 3.175299 1.098899 3.690558 3.690458 0.000000 21 H 2.934334 1.098901 3.872148 3.872123 1.862598 22 O 1.449578 1.440260 3.131426 2.016520 2.056584 23 O 2.388403 1.440273 2.016507 3.131275 2.056581 21 22 23 21 H 0.000000 22 O 2.083521 0.000000 23 O 2.083530 2.309810 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313867 1.1515972 1.0471542 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0623193520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= -0.000580 0.000000 0.000476 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112169726456 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 -0.001920993 -0.000128033 -0.000941798 2 6 -0.001932539 0.000138194 -0.000929824 3 6 0.007434281 0.000597226 -0.002929532 4 6 0.004388882 0.000229046 0.001888051 5 6 0.004404460 -0.000226467 0.001886050 6 6 0.007468331 -0.000581197 -0.002950148 7 1 -0.001868282 -0.000003402 -0.000071347 8 1 -0.001868985 0.000003856 -0.000069183 9 1 0.000764801 0.000077105 -0.000276488 10 1 0.000952306 -0.000122641 0.001073789 11 1 0.000956506 0.000120868 0.001076442 12 1 0.000767458 -0.000076101 -0.000277830 13 1 -0.000549735 0.000162267 0.000394135 14 1 -0.000550862 -0.000161758 0.000394440 15 6 -0.002232141 0.000410586 0.001724497 16 6 -0.002231846 -0.000417874 0.001719767 17 6 -0.004070829 -0.000005538 -0.000469986 18 1 -0.000134272 0.000565439 -0.000118813 19 1 -0.000135151 -0.000566614 -0.000119339 20 1 -0.000358304 -0.000000740 -0.000097321 21 1 -0.000313505 0.000000142 -0.000034955 22 8 -0.004483634 -0.000136006 -0.000440994 23 8 -0.004485945 0.000121641 -0.000429615 ------------------------------------------------------------------- Cartesian Forces: Max 0.007468331 RMS 0.001986189 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 = 0.000003539 at pt 33 Maximum DWI gradient std dev = 0.012526388 at pt 49 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 = 0.25522 NET REACTION COORDINATE UP TO THIS POINT = 4.12185 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633645 -0.670842 1.466183 2 6 0 -0.633350 0.670146 1.466495 3 6 0 -0.787265 1.298520 0.097639 4 6 0 -2.091394 0.772327 -0.569242 5 6 0 -2.091647 -0.771520 -0.569645 6 6 0 -0.787684 -1.298439 0.096996 7 1 0 -0.504673 -1.311442 2.324478 8 1 0 -0.504057 1.310281 2.325090 9 1 0 -0.782228 2.404652 0.144258 10 1 0 -2.968486 1.160078 -0.022213 11 1 0 -2.968883 -1.159275 -0.022850 12 1 0 -0.782944 -2.404595 0.142999 13 1 0 -2.173735 1.164002 -1.597867 14 1 0 -2.174077 -1.162636 -1.598476 15 6 0 0.387044 -0.779109 -0.784453 16 6 0 0.387260 0.779378 -0.784114 17 6 0 2.321392 -0.000299 0.313776 18 1 0 0.373549 -1.232977 -1.793351 19 1 0 0.373883 1.233696 -1.792808 20 1 0 3.365226 -0.000333 -0.029871 21 1 0 2.173970 -0.000559 1.402785 22 8 0 1.681137 1.155165 -0.258591 23 8 0 1.680891 -1.155341 -0.259183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340988 0.000000 3 C 2.403102 1.514038 0.000000 4 C 2.889762 2.506104 1.556394 0.000000 5 C 2.506094 2.889792 2.536089 1.543847 0.000000 6 C 1.514028 2.403055 2.596959 2.536061 1.556398 7 H 1.078736 2.163188 3.442466 3.902998 3.344541 8 H 2.163183 1.078738 2.245413 3.344576 3.903054 9 H 3.350855 2.186089 1.107125 2.210765 3.508890 10 H 3.319499 2.812320 2.188893 1.104030 2.190799 11 H 2.812316 3.319585 3.288576 2.190803 1.104030 12 H 2.186094 3.350828 3.703395 3.508868 2.210768 13 H 3.889336 3.465111 2.194342 1.103747 2.193223 14 H 3.465102 3.889342 3.295049 2.193226 1.103748 15 C 2.473639 2.865014 2.544333 2.931880 2.487993 16 C 2.865175 2.473624 1.557725 2.487960 2.931939 17 C 3.241900 3.241721 3.376002 4.566109 4.566194 18 H 3.457600 3.906702 3.366276 3.405236 2.790626 19 H 3.906840 3.457623 2.219517 2.790620 3.405269 20 H 4.321890 4.321720 4.352753 5.537384 5.537468 21 H 2.887214 2.887031 3.487109 4.762307 4.762390 22 O 3.415753 2.927117 2.498092 3.804610 4.247679 23 O 2.927235 3.415564 3.498650 4.247608 3.804701 6 7 8 9 10 6 C 0.000000 7 H 2.245427 0.000000 8 H 3.442422 2.621723 0.000000 9 H 3.703397 4.317378 2.455820 0.000000 10 H 3.288527 4.205442 3.406729 2.521190 0.000000 11 H 2.188917 3.406675 4.205579 4.184610 2.319353 12 H 1.107122 2.455865 4.317360 4.809247 4.184588 13 H 3.295044 4.929339 4.266006 2.551569 1.764746 14 H 2.194346 4.265985 4.929367 4.207126 2.917309 15 C 1.557768 3.277802 3.850827 3.516537 3.949814 16 C 2.544439 3.851028 3.277720 2.207055 3.462146 17 C 3.376168 3.707918 3.707582 3.930010 5.426064 18 H 2.219495 4.211169 4.919340 4.280478 4.475806 19 H 3.366348 4.919515 4.211143 2.541644 3.783101 20 H 4.352911 4.715727 4.715390 4.797463 6.439140 21 H 3.487259 3.121388 3.121022 4.013482 5.461003 22 O 3.498813 4.187381 3.387409 2.791357 4.655630 23 O 2.498239 3.387678 4.187094 4.347789 5.199425 11 12 13 14 15 11 H 0.000000 12 H 2.521241 0.000000 13 H 2.917286 4.207112 0.000000 14 H 1.764745 2.551558 2.326638 0.000000 15 C 3.462197 2.207089 3.315858 2.714603 0.000000 16 C 3.949886 3.516617 2.714558 3.315879 1.558487 17 C 5.426191 3.930230 5.021568 5.021651 2.356768 18 H 3.783115 2.541577 3.503196 2.556037 1.106370 19 H 4.475840 4.280508 2.556016 3.503180 2.251297 20 H 6.439265 4.797674 5.873191 5.873274 3.169457 21 H 5.461135 4.013701 5.409497 5.409576 2.929720 22 O 5.199509 4.347972 4.080904 4.693631 2.385922 23 O 4.655777 2.791570 4.693567 4.080997 1.446202 16 17 18 19 20 16 C 0.000000 17 C 2.356719 0.000000 18 H 2.251293 3.123071 0.000000 19 H 1.106366 3.123016 2.466673 0.000000 20 H 3.169402 1.098947 3.685024 3.684957 0.000000 21 H 2.929703 1.098942 3.869839 3.869821 1.863222 22 O 1.446205 1.439662 3.125459 2.017152 2.055150 23 O 2.385827 1.439669 2.017136 3.125344 2.055143 21 22 23 21 H 0.000000 22 O 2.082967 0.000000 23 O 2.082976 2.310506 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322327 1.1593714 1.0526147 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5228954063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= -0.000621 0.000000 0.000614 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113279782947 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.002076049 -0.000164766 -0.000250879 2 6 -0.002087103 0.000172426 -0.000243780 3 6 0.003192981 0.000960799 -0.000586501 4 6 0.002518199 0.000249533 0.001958718 5 6 0.002527311 -0.000248800 0.001958042 6 6 0.003206477 -0.000954907 -0.000594351 7 1 -0.000986017 0.000160171 -0.000141726 8 1 -0.000987801 -0.000159868 -0.000140862 9 1 0.000420799 0.000071741 -0.000070826 10 1 0.000450332 -0.000117606 0.000480527 11 1 0.000452494 0.000116869 0.000481291 12 1 0.000422038 -0.000071355 -0.000071256 13 1 -0.000176764 0.000044336 0.000315349 14 1 -0.000176715 -0.000044149 0.000315737 15 6 0.000047829 0.000203026 -0.001413782 16 6 0.000040474 -0.000201315 -0.001408440 17 6 -0.002372977 -0.000003837 0.000124018 18 1 -0.000016222 0.000113800 -0.000151438 19 1 -0.000017353 -0.000113395 -0.000150930 20 1 -0.000180356 -0.000000389 0.000068697 21 1 -0.000284884 -0.000000027 -0.000000473 22 8 -0.001957782 0.000282782 -0.000243227 23 8 -0.001958911 -0.000295069 -0.000233909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206477 RMS 0.001034277 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 = 0.000000570 at pt 24 Maximum DWI gradient std dev = 0.022129559 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37502 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642871 -0.670937 1.465214 2 6 0 -0.642629 0.670271 1.465550 3 6 0 -0.775945 1.301545 0.095681 4 6 0 -2.082890 0.773120 -0.560556 5 6 0 -2.083110 -0.772313 -0.560962 6 6 0 -0.776313 -1.301443 0.095010 7 1 0 -0.544626 -1.310464 2.328179 8 1 0 -0.544122 1.309325 2.328837 9 1 0 -0.764279 2.407663 0.141966 10 1 0 -2.954028 1.157068 -0.000872 11 1 0 -2.954361 -1.156307 -0.001484 12 1 0 -0.764942 -2.407588 0.140692 13 1 0 -2.179972 1.165682 -1.586939 14 1 0 -2.180296 -1.164310 -1.587551 15 6 0 0.388182 -0.778830 -0.791734 16 6 0 0.388373 0.779111 -0.791370 17 6 0 2.312364 -0.000314 0.315920 18 1 0 0.374036 -1.231430 -1.801209 19 1 0 0.374317 1.232186 -1.800632 20 1 0 3.358441 -0.000352 -0.020804 21 1 0 2.156826 -0.000561 1.403905 22 8 0 1.677313 1.155904 -0.260225 23 8 0 1.677060 -1.156118 -0.260788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341208 0.000000 3 C 2.404998 1.514206 0.000000 4 C 2.874491 2.487978 1.554987 0.000000 5 C 2.487962 2.874506 2.537862 1.545433 0.000000 6 C 1.514201 2.404975 2.602988 2.537857 1.554990 7 H 1.078588 2.162647 3.443856 3.879737 3.317179 8 H 2.162645 1.078591 2.245169 3.317215 3.879773 9 H 3.353134 2.187511 1.107148 2.214498 3.513641 10 H 3.291270 2.780275 2.185004 1.104330 2.189683 11 H 2.780247 3.291304 3.285723 2.189683 1.104331 12 H 2.187514 3.353121 3.709422 3.513636 2.214500 13 H 3.879625 3.453483 2.195669 1.103174 2.194956 14 H 3.453472 3.879630 3.299380 2.194958 1.103173 15 C 2.483652 2.873637 2.543748 2.927146 2.482051 16 C 2.873722 2.483646 1.554166 2.482025 2.927154 17 C 3.240992 3.240882 3.358719 4.548040 4.548087 18 H 3.466667 3.914306 3.366988 3.404985 2.790442 19 H 3.914372 3.466681 2.218990 2.790412 3.404959 20 H 4.320698 4.320595 4.336087 5.522470 5.522515 21 H 2.879490 2.879368 3.465267 4.736336 4.736387 22 O 3.420197 2.931939 2.483215 3.791550 4.236655 23 O 2.931990 3.420072 3.490617 4.236631 3.791607 6 7 8 9 10 6 C 0.000000 7 H 2.245173 0.000000 8 H 3.443836 2.619789 0.000000 9 H 3.709423 4.318824 2.457075 0.000000 10 H 3.285713 4.161539 3.355350 2.525745 0.000000 11 H 2.185009 3.355281 4.161609 4.185561 2.313376 12 H 1.107146 2.457096 4.318817 4.815251 4.185560 13 H 3.299381 4.912616 4.246168 2.556524 1.764893 14 H 2.195674 4.246142 4.912640 4.213707 2.916335 15 C 1.554184 3.299488 3.868790 3.514783 3.942528 16 C 2.543790 3.868901 3.299449 2.202704 3.455341 17 C 3.358819 3.732033 3.731822 3.910799 5.401368 18 H 2.218976 4.231079 4.935153 4.279567 4.474612 19 H 3.367000 4.935241 4.231075 2.540047 3.784529 20 H 4.336178 4.740047 4.739838 4.777223 6.417732 21 H 3.465372 3.141332 3.141085 3.990600 5.425341 22 O 3.490706 4.209491 3.414901 2.773091 4.638598 23 O 2.483294 3.415034 4.209301 4.338535 5.183181 11 12 13 14 15 11 H 0.000000 12 H 2.525761 0.000000 13 H 2.916330 4.213701 0.000000 14 H 1.764894 2.556519 2.329991 0.000000 15 C 3.455369 2.202718 3.317964 2.716431 0.000000 16 C 3.942541 3.514815 2.716387 3.317958 1.557940 17 C 5.401431 3.910944 5.016124 5.016182 2.352756 18 H 3.784558 2.540000 3.509275 2.564131 1.106385 19 H 4.474587 4.279557 2.564075 3.509223 2.249945 20 H 6.417793 4.777358 5.872515 5.872572 3.165881 21 H 5.425412 3.990766 5.395654 5.395715 2.924830 22 O 5.183210 4.338643 4.079083 4.693222 2.384860 23 O 4.638674 2.773218 4.693200 4.079162 1.444111 16 17 18 19 20 16 C 0.000000 17 C 2.352730 0.000000 18 H 2.249946 3.123300 0.000000 19 H 1.106384 3.123280 2.463617 0.000000 20 H 3.165855 1.098936 3.686742 3.686724 0.000000 21 H 2.924816 1.099047 3.868609 3.868600 1.863780 22 O 1.444111 1.439470 3.126105 2.019028 2.054371 23 O 2.384815 1.439474 2.019020 3.126061 2.054368 21 22 23 21 H 0.000000 22 O 2.082468 0.000000 23 O 2.082472 2.312023 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299641 1.1649039 1.0565622 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7793632400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.113820921273 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 -0.001120452 -0.000104660 0.000067003 2 6 -0.001127802 0.000108771 0.000069968 3 6 0.001180024 0.000246726 -0.000120052 4 6 0.000755525 0.000108078 0.001071433 5 6 0.000759204 -0.000108507 0.001070740 6 6 0.001185272 -0.000244314 -0.000122819 7 1 -0.000394472 0.000115693 -0.000148171 8 1 -0.000396031 -0.000115929 -0.000148499 9 1 0.000162851 0.000002560 -0.000011252 10 1 0.000148991 -0.000027744 0.000168663 11 1 0.000149638 0.000027344 0.000168637 12 1 0.000163375 -0.000002385 -0.000011331 13 1 -0.000053472 -0.000008425 0.000153477 14 1 -0.000053137 0.000008452 0.000153503 15 6 0.000226249 0.000019446 -0.000967735 16 6 0.000223469 -0.000017337 -0.000964410 17 6 -0.001096706 -0.000002082 0.000536063 18 1 0.000011615 -0.000005519 -0.000072829 19 1 0.000011121 0.000005992 -0.000072477 20 1 -0.000065655 -0.000000227 0.000173764 21 1 -0.000228363 -0.000000024 0.000010005 22 8 -0.000219638 0.000041982 -0.000504151 23 8 -0.000221606 -0.000047890 -0.000499531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185272 RMS 0.000446013 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032190676 at pt 49 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 = 0.25504 NET REACTION COORDINATE UP TO THIS POINT = 4.63006 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650971 -0.670971 1.465369 2 6 0 -0.650790 0.670334 1.465721 3 6 0 -0.768119 1.302451 0.094636 4 6 0 -2.079005 0.773598 -0.552067 5 6 0 -2.079196 -0.772801 -0.552481 6 6 0 -0.768448 -1.302330 0.093950 7 1 0 -0.574278 -1.310088 2.330553 8 1 0 -0.573920 1.308976 2.331242 9 1 0 -0.751854 2.408518 0.140651 10 1 0 -2.945377 1.156248 0.016109 11 1 0 -2.945668 -1.155540 0.015482 12 1 0 -0.752465 -2.408426 0.139374 13 1 0 -2.186161 1.166027 -1.577137 14 1 0 -2.186441 -1.164653 -1.577763 15 6 0 0.390278 -0.778832 -0.798241 16 6 0 0.390456 0.779135 -0.797853 17 6 0 2.300882 -0.000334 0.326117 18 1 0 0.374158 -1.232312 -1.807168 19 1 0 0.374409 1.233121 -1.806555 20 1 0 3.354862 -0.000386 0.014872 21 1 0 2.118159 -0.000568 1.410214 22 8 0 1.679605 1.154822 -0.267590 23 8 0 1.679332 -1.155067 -0.268130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341304 0.000000 3 C 2.405623 1.514335 0.000000 4 C 2.862884 2.474253 1.554455 0.000000 5 C 2.474251 2.862887 2.538573 1.546398 0.000000 6 C 1.514334 2.405619 2.604781 2.538577 1.554457 7 H 1.078376 2.162373 3.444162 3.862052 3.296262 8 H 2.162374 1.078378 2.245030 3.296267 3.862060 9 H 3.353850 2.187993 1.107144 2.216789 3.516114 10 H 3.271603 2.757285 2.183574 1.104467 2.189702 11 H 2.757284 3.271616 3.284768 2.189701 1.104467 12 H 2.187994 3.353848 3.711180 3.516116 2.216788 13 H 3.871461 3.444134 2.196424 1.102838 2.195544 14 H 3.444132 3.871459 3.300781 2.195543 1.102838 15 C 2.493945 2.882607 2.543787 2.927115 2.481680 16 C 2.882629 2.493952 1.553285 2.481668 2.927096 17 C 3.234359 3.234325 3.342095 4.533606 4.533621 18 H 3.474981 3.922038 3.368484 3.408366 2.793624 19 H 3.922047 3.474989 2.219168 2.793589 3.408313 20 H 4.312809 4.312780 4.324664 5.517914 5.517925 21 H 2.849660 2.849608 3.429170 4.697453 4.697478 22 O 3.430488 2.944458 2.478781 3.788589 4.233848 23 O 2.944432 3.430422 3.487264 4.233847 3.788603 6 7 8 9 10 6 C 0.000000 7 H 2.245029 0.000000 8 H 3.444160 2.619064 0.000000 9 H 3.711180 4.319171 2.457507 0.000000 10 H 3.284766 4.130566 3.317676 2.528880 0.000000 11 H 2.183573 3.317669 4.130589 4.187004 2.311789 12 H 1.107144 2.457511 4.319171 4.816945 4.186999 13 H 3.300792 4.898913 4.230269 2.559652 1.764919 14 H 2.196425 4.230266 4.898916 4.216460 2.915989 15 C 1.553287 3.316919 3.883591 3.513572 3.941358 16 C 2.543790 3.883618 3.316924 2.200125 3.454350 17 C 3.342137 3.741626 3.741564 3.893092 5.381173 18 H 2.219166 4.245741 4.948074 4.279901 4.477597 19 H 3.368464 4.948088 4.245756 2.538038 3.788007 20 H 4.324696 4.745086 4.745032 4.762747 6.405530 21 H 3.429232 3.132265 3.132170 3.956319 5.377839 22 O 3.487301 4.231562 3.443264 2.765937 4.633675 23 O 2.478793 3.443247 4.231476 4.333233 5.177925 11 12 13 14 15 11 H 0.000000 12 H 2.528875 0.000000 13 H 2.915984 4.216469 0.000000 14 H 1.764919 2.559652 2.330679 0.000000 15 C 3.454358 2.200128 3.320722 2.719558 0.000000 16 C 3.941346 3.513576 2.719545 3.320688 1.557968 17 C 5.381197 3.893162 5.011619 5.011632 2.349605 18 H 3.788033 2.538021 3.515704 2.571744 1.106273 19 H 4.477548 4.279877 2.571702 3.515624 2.250534 20 H 6.405549 4.762804 5.882002 5.882010 3.171102 21 H 5.377879 3.956425 5.367716 5.367744 2.910075 22 O 5.177939 4.333281 4.081566 4.694978 2.383898 23 O 4.633688 2.765973 4.694998 4.081596 1.443686 16 17 18 19 20 16 C 0.000000 17 C 2.349597 0.000000 18 H 2.250534 3.127450 0.000000 19 H 1.106273 3.127458 2.465433 0.000000 20 H 3.171101 1.098976 3.704332 3.704353 0.000000 21 H 2.910061 1.099387 3.861383 3.861379 1.864514 22 O 1.443684 1.439743 3.126164 2.019425 2.054453 23 O 2.383893 1.439744 2.019427 3.126182 2.054454 21 22 23 21 H 0.000000 22 O 2.083814 0.000000 23 O 2.083813 2.309889 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281855 1.1668910 1.0586545 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8796906426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.114008316345 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=9.16D-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 -0.000103564 -0.000051124 0.000076348 2 6 -0.000104721 0.000052343 0.000076891 3 6 0.000132458 -0.000001798 0.000036357 4 6 0.000029121 0.000020553 0.000180284 5 6 0.000029754 -0.000021053 0.000180061 6 6 0.000133121 0.000002274 0.000036164 7 1 -0.000051450 0.000052451 -0.000090847 8 1 -0.000051797 -0.000052890 -0.000091545 9 1 0.000015977 -0.000010127 0.000003667 10 1 0.000026841 -0.000005141 0.000016120 11 1 0.000026893 0.000005017 0.000016075 12 1 0.000016095 0.000010174 0.000003696 13 1 -0.000010011 -0.000005667 0.000041896 14 1 -0.000009905 0.000005592 0.000041801 15 6 0.000049233 -0.000006405 -0.000128979 16 6 0.000049215 0.000007142 -0.000128423 17 6 -0.000459064 -0.000000390 0.000508630 18 1 -0.000007277 -0.000000443 -0.000007788 19 1 -0.000007280 0.000000530 -0.000007703 20 1 -0.000188800 -0.000000070 0.000187856 21 1 -0.000121713 0.000000049 -0.000159868 22 8 0.000303789 -0.000197566 -0.000395404 23 8 0.000303088 0.000196548 -0.000395288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508630 RMS 0.000140996 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 = 0.000000236 at pt 15 Maximum DWI gradient std dev = 0.087999726 at pt 39 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 = 0.24027 NET REACTION COORDINATE UP TO THIS POINT = 4.87033 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649416 -0.670987 1.465415 2 6 0 -0.649250 0.670368 1.465765 3 6 0 -0.765334 1.302439 0.094543 4 6 0 -2.078316 0.773667 -0.548099 5 6 0 -2.078499 -0.772884 -0.548512 6 6 0 -0.765650 -1.302312 0.093862 7 1 0 -0.576070 -1.310112 2.330647 8 1 0 -0.575747 1.309023 2.331331 9 1 0 -0.748455 2.408489 0.140583 10 1 0 -2.942780 1.156231 0.023006 11 1 0 -2.943059 -1.155548 0.022380 12 1 0 -0.749041 -2.408390 0.139323 13 1 0 -2.188937 1.166070 -1.572717 14 1 0 -2.189201 -1.164714 -1.573340 15 6 0 0.390578 -0.779159 -0.801770 16 6 0 0.390758 0.779475 -0.801374 17 6 0 2.285113 -0.000348 0.342934 18 1 0 0.372122 -1.233139 -1.810267 19 1 0 0.372390 1.233972 -1.809640 20 1 0 3.349303 -0.000408 0.068907 21 1 0 2.064006 -0.000585 1.420190 22 8 0 1.683439 1.152210 -0.276723 23 8 0 1.683163 -1.152461 -0.277284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341355 0.000000 3 C 2.405647 1.514344 0.000000 4 C 2.860597 2.471547 1.554513 0.000000 5 C 2.471550 2.860601 2.538678 1.546551 0.000000 6 C 1.514344 2.405646 2.604751 2.538679 1.554513 7 H 1.078187 2.162332 3.444039 3.858245 3.291726 8 H 2.162331 1.078187 2.244818 3.291723 3.858250 9 H 3.353828 2.187924 1.107136 2.217083 3.516390 10 H 3.267841 2.752797 2.183521 1.104452 2.189771 11 H 2.752807 3.267857 3.284721 2.189771 1.104452 12 H 2.187924 3.353827 3.711135 3.516391 2.217082 13 H 3.869773 3.442198 2.196587 1.102751 2.195618 14 H 3.442199 3.869772 3.300921 2.195617 1.102751 15 C 2.496681 2.885149 2.544123 2.927636 2.482039 16 C 2.885157 2.496686 1.553289 2.482037 2.927624 17 C 3.212659 3.212647 3.326287 4.520238 4.520243 18 H 3.477017 3.924146 3.369164 3.409542 2.794531 19 H 3.924147 3.477020 2.219237 2.794516 3.409511 20 H 4.288317 4.288308 4.316052 5.517149 5.517151 21 H 2.795379 2.795356 3.385318 4.651071 4.651084 22 O 3.435303 2.951250 2.481310 3.790480 4.234623 23 O 2.951228 3.435270 3.487109 4.234623 3.790481 6 7 8 9 10 6 C 0.000000 7 H 2.244818 0.000000 8 H 3.444038 2.619135 0.000000 9 H 3.711135 4.319038 2.457240 0.000000 10 H 3.284714 4.124242 3.309766 2.529236 0.000000 11 H 2.183521 3.309777 4.124261 4.187197 2.311779 12 H 1.107136 2.457241 4.319038 4.816879 4.187188 13 H 3.300930 4.895821 4.226631 2.560076 1.764854 14 H 2.196587 4.226635 4.895821 4.216760 2.915988 15 C 1.553289 3.320896 3.887237 3.513762 3.941733 16 C 2.544123 3.887246 3.320902 2.199722 3.454565 17 C 3.326304 3.721941 3.721920 3.878915 5.363851 18 H 2.219238 4.248783 4.951149 4.280533 4.478677 19 H 3.369152 4.951152 4.248792 2.537548 3.788797 20 H 4.316064 4.715861 4.715844 4.753898 6.397673 21 H 3.385350 3.084443 3.084403 3.918032 5.325246 22 O 3.487126 4.238725 3.454049 2.768843 4.635920 23 O 2.481308 3.454025 4.238685 4.332176 5.178763 11 12 13 14 15 11 H 0.000000 12 H 2.529230 0.000000 13 H 2.915981 4.216769 0.000000 14 H 1.764854 2.560079 2.330785 0.000000 15 C 3.454566 2.199723 3.321471 2.720153 0.000000 16 C 3.941728 3.513763 2.720157 3.321444 1.558634 17 C 5.363863 3.878945 5.004735 5.004732 2.346521 18 H 3.788805 2.537542 3.517336 2.573168 1.106121 19 H 4.478650 4.280521 2.573157 3.517283 2.251406 20 H 6.397682 4.753920 5.893021 5.893014 3.180973 21 H 5.325272 3.918084 5.329738 5.329746 2.888537 22 O 5.178774 4.332196 4.083514 4.695391 2.382719 23 O 4.635919 2.768851 4.695412 4.083518 1.444028 16 17 18 19 20 16 C 0.000000 17 C 2.346518 0.000000 18 H 2.251405 3.132984 0.000000 19 H 1.106122 3.132991 2.467111 0.000000 20 H 3.180974 1.098904 3.730219 3.730234 0.000000 21 H 2.888529 1.099713 3.849353 3.849350 1.864928 22 O 1.444027 1.440270 3.124292 2.018754 2.055016 23 O 2.382721 1.440271 2.018756 3.124308 2.055017 21 22 23 21 H 0.000000 22 O 2.086452 0.000000 23 O 2.086452 2.304671 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267734 1.1684962 1.0611327 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9873226020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= -0.000697 0.000000 0.000952 Rot= 1.000000 0.000000 0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056267408 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 0.000016367 -0.000007963 -0.000003266 2 6 0.000016314 0.000008122 -0.000003284 3 6 0.000014340 0.000001410 -0.000009838 4 6 -0.000000794 0.000001578 0.000022070 5 6 -0.000000775 -0.000001675 0.000022178 6 6 0.000014428 -0.000001362 -0.000009770 7 1 0.000001825 0.000000761 -0.000002483 8 1 0.000001811 -0.000000765 -0.000002515 9 1 0.000000619 -0.000000610 -0.000000578 10 1 0.000003603 -0.000000737 0.000001646 11 1 0.000003608 0.000000735 0.000001665 12 1 0.000000636 0.000000620 -0.000000566 13 1 -0.000000962 -0.000000860 0.000005091 14 1 -0.000000967 0.000000833 0.000005096 15 6 0.000032558 -0.000007663 -0.000036176 16 6 0.000032571 0.000007697 -0.000036103 17 6 -0.000051259 -0.000000191 0.000036898 18 1 -0.000004113 0.000003674 -0.000000887 19 1 -0.000004086 -0.000003657 -0.000000894 20 1 -0.000384892 -0.000000013 0.000095500 21 1 0.000055938 0.000000055 -0.000373215 22 8 0.000126527 -0.000216018 0.000144821 23 8 0.000126701 0.000216028 0.000144607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384892 RMS 0.000083254 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 = 0.000000809 at pt 21 Maximum DWI gradient std dev = 0.426503204 at pt 139 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 = 0.25111 NET REACTION COORDINATE UP TO THIS POINT = 5.12145 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000338 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639846 -0.709985 1.445159 2 6 0 -0.639488 0.709231 1.445449 3 6 0 -1.040381 1.360530 0.299736 4 6 0 -2.117985 0.771561 -0.578214 5 6 0 -2.118314 -0.770785 -0.578599 6 6 0 -1.041214 -1.360657 0.299312 7 1 0 -0.166131 -1.247482 2.261554 8 1 0 -0.165592 1.246185 2.262082 9 1 0 -0.874907 2.431059 0.185228 10 1 0 -3.093684 1.136500 -0.189306 11 1 0 -3.094285 -1.135509 -0.190167 12 1 0 -0.876059 -2.431155 0.184219 13 1 0 -2.052443 1.158076 -1.611757 14 1 0 -2.052648 -1.156815 -1.612319 15 6 0 0.597428 -0.692402 -0.971629 16 6 0 0.597453 0.692870 -0.971170 17 6 0 2.367049 -0.000267 0.324491 18 1 0 0.242513 -1.420785 -1.675083 19 1 0 0.243034 1.421558 -1.674610 20 1 0 3.412592 -0.000288 -0.007855 21 1 0 2.200030 -0.000575 1.409547 22 8 0 1.711613 1.164600 -0.246970 23 8 0 1.711367 -1.164721 -0.247611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419217 0.000000 3 C 2.399887 1.377521 0.000000 4 C 2.910999 2.507000 1.509606 0.000000 5 C 2.507022 2.911038 2.544782 1.542346 0.000000 6 C 1.377474 2.399885 2.721187 2.544768 1.509577 7 H 1.086191 2.172285 3.378575 3.993814 3.479185 8 H 2.172299 1.086180 2.151542 3.479136 3.993840 9 H 3.392468 2.146688 1.089277 2.209529 3.518706 10 H 3.478836 2.979607 2.122594 1.111944 2.177299 11 H 2.979871 3.479128 3.269364 2.177306 1.111946 12 H 2.146669 3.392446 3.797001 3.518675 2.209506 13 H 3.850950 3.397707 2.172340 1.105396 2.189123 14 H 3.397622 3.850856 3.319286 2.189127 1.105399 15 C 2.715146 3.055618 2.917759 3.109892 2.745155 16 C 3.055742 2.714837 2.177951 2.744851 3.109950 17 C 3.286490 3.286214 3.669191 4.639626 4.639802 18 H 3.319593 3.879769 3.644371 3.403153 2.682961 19 H 3.880194 3.319792 2.355614 2.683093 3.403465 20 H 4.363161 4.362896 4.666413 5.613229 5.613407 21 H 2.927359 2.927111 3.685723 4.815874 4.816020 22 O 3.450613 2.932459 2.812605 3.863938 4.303956 23 O 2.932654 3.450315 3.774732 4.303769 3.864091 6 7 8 9 10 6 C 0.000000 7 H 2.151505 0.000000 8 H 3.378580 2.493667 0.000000 9 H 3.797075 4.283125 2.494069 0.000000 10 H 3.269125 4.501183 3.820348 2.595983 0.000000 11 H 2.122589 3.820676 4.501471 4.217460 2.272009 12 H 1.089260 2.494073 4.283118 4.862214 4.217291 13 H 3.319456 4.934311 4.309826 2.497244 1.762957 14 H 2.172299 4.309763 4.934204 4.182234 2.892752 15 C 2.178762 3.368176 3.846713 3.641716 4.192997 16 C 2.918274 3.846886 3.367835 2.554682 3.799028 17 C 3.669816 3.424143 3.423766 4.054753 5.601414 18 H 2.355802 3.961582 4.772897 4.421095 4.458413 19 H 3.645048 4.773319 3.961726 2.393299 3.663478 20 H 4.667049 4.417349 4.416980 4.932685 6.607333 21 H 3.686205 2.807029 2.806670 4.106951 5.645590 22 O 3.775368 3.954334 3.134628 2.912181 4.805725 23 O 2.813222 3.134926 3.953986 4.450371 5.327996 11 12 13 14 15 11 H 0.000000 12 H 2.596033 0.000000 13 H 2.892558 4.182342 0.000000 14 H 1.762946 2.497169 2.314891 0.000000 15 C 3.799444 2.555467 3.294822 2.765695 0.000000 16 C 4.193074 3.642210 2.765631 3.294760 1.385272 17 C 5.601770 4.055446 4.962130 4.962113 2.300117 18 H 3.663411 2.393544 3.452731 2.311143 1.073012 19 H 4.458684 4.421652 2.311404 3.452831 2.255793 20 H 6.607679 4.933410 5.812135 5.812118 3.055001 21 H 5.645966 4.107489 5.343620 5.343579 2.952449 22 O 5.328263 4.451002 4.003848 4.628478 2.283636 23 O 4.806085 2.912920 4.628450 4.003786 1.410017 16 17 18 19 20 16 C 0.000000 17 C 2.300142 0.000000 18 H 2.255884 3.244969 0.000000 19 H 1.073045 3.244909 2.842343 0.000000 20 H 3.055070 1.097093 3.853163 3.853027 0.000000 21 H 2.952445 1.097834 3.919670 3.919734 1.865297 22 O 1.410088 1.453645 3.298784 2.064196 2.075445 23 O 2.283635 1.453676 2.064165 3.298662 2.075465 21 22 23 21 H 0.000000 22 O 2.083323 0.000000 23 O 2.083315 2.329322 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491325 1.0783641 0.9917285 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9761562313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= 0.005470 -0.000002 -0.004291 Rot= 1.000000 0.000001 -0.000504 0.000001 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710535063496E-02 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-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=9.17D-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 -0.000530371 -0.002513798 -0.000924679 2 6 -0.000533900 0.002518822 -0.000934665 3 6 -0.008169728 0.003140592 0.007028784 4 6 0.000331819 -0.000040907 0.000158541 5 6 0.000327877 0.000040113 0.000157362 6 6 -0.008154681 -0.003140260 0.007005696 7 1 0.000525063 0.000159713 -0.000254773 8 1 0.000526508 -0.000159479 -0.000254945 9 1 -0.000201924 0.000070493 0.000084857 10 1 -0.000121751 -0.000064650 -0.000235855 11 1 -0.000121444 0.000065825 -0.000235089 12 1 -0.000204065 -0.000073194 0.000086206 13 1 0.000266047 0.000023710 0.000063796 14 1 0.000265523 -0.000023519 0.000062753 15 6 0.007911525 0.002513691 -0.007679913 16 6 0.007925422 -0.002512472 -0.007696662 17 6 0.000644028 -0.000002532 0.000361800 18 1 -0.000602845 -0.000104922 0.000960314 19 1 -0.000603394 0.000104622 0.000966889 20 1 0.000044460 -0.000000136 0.000031954 21 1 0.000016093 0.000000240 0.000020303 22 8 0.000225960 0.000323416 0.000609743 23 8 0.000233779 -0.000325369 0.000617585 ------------------------------------------------------------------- Cartesian Forces: Max 0.008169728 RMS 0.002767047 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 = 0.000020826 at pt 23 Maximum DWI gradient std dev = 0.031712189 at pt 21 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640887 -0.714481 1.443209 2 6 0 -0.640530 0.713730 1.443495 3 6 0 -1.053668 1.365371 0.311804 4 6 0 -2.117614 0.771512 -0.577922 5 6 0 -2.117946 -0.770735 -0.578309 6 6 0 -1.054472 -1.365493 0.311350 7 1 0 -0.155715 -1.245027 2.257450 8 1 0 -0.155155 1.243726 2.257966 9 1 0 -0.879613 2.433272 0.187464 10 1 0 -3.096526 1.135263 -0.194333 11 1 0 -3.097119 -1.134261 -0.195175 12 1 0 -0.880793 -2.433380 0.186471 13 1 0 -2.047174 1.158330 -1.610833 14 1 0 -2.047397 -1.157065 -1.611400 15 6 0 0.610616 -0.687330 -0.984056 16 6 0 0.610666 0.687795 -0.983622 17 6 0 2.368078 -0.000271 0.325065 18 1 0 0.230073 -1.426606 -1.660801 19 1 0 0.230558 1.427412 -1.660273 20 1 0 3.413601 -0.000289 -0.007183 21 1 0 2.200357 -0.000570 1.409976 22 8 0 1.712012 1.165032 -0.246214 23 8 0 1.711774 -1.165157 -0.246847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428212 0.000000 3 C 2.403383 1.369688 0.000000 4 C 2.910991 2.504246 1.508729 0.000000 5 C 2.504277 2.911029 2.547143 1.542247 0.000000 6 C 1.369662 2.403388 2.730865 2.547129 1.508711 7 H 1.086213 2.175844 3.377282 3.994347 3.480924 8 H 2.175854 1.086208 2.147014 3.480876 3.994379 9 H 3.397387 2.142802 1.089113 2.209052 3.519310 10 H 3.483283 2.981961 2.117166 1.112531 2.176668 11 H 2.982212 3.483553 3.268161 2.176670 1.112530 12 H 2.142792 3.397373 3.804748 3.519283 2.209033 13 H 3.848667 3.391938 2.174041 1.105213 2.189156 14 H 3.391870 3.848576 3.323988 2.189158 1.105217 15 C 2.731046 3.069421 2.943243 3.120321 2.759826 16 C 3.069572 2.730762 2.215231 2.759549 3.120402 17 C 3.288497 3.288222 3.684224 4.640309 4.640486 18 H 3.301602 3.869838 3.651617 3.393521 2.667424 19 H 3.870235 3.301744 2.354183 2.667508 3.393813 20 H 4.364926 4.364661 4.682230 5.613890 5.614070 21 H 2.929751 2.929503 3.696006 4.815882 4.816033 22 O 3.452949 2.931424 2.828517 3.864055 4.304191 23 O 2.931622 3.452652 3.789899 4.304010 3.864219 6 7 8 9 10 6 C 0.000000 7 H 2.146994 0.000000 8 H 3.377294 2.488753 0.000000 9 H 3.804805 4.282377 2.495364 0.000000 10 H 3.267948 4.508368 3.831083 2.597171 0.000000 11 H 2.117178 3.831383 4.508645 4.217942 2.269524 12 H 1.089102 2.495371 4.282377 4.866653 4.217784 13 H 3.324143 4.931263 4.307510 2.494504 1.762993 14 H 2.174007 4.307458 4.931163 4.182123 2.891974 15 C 2.215964 3.377225 3.850467 3.651219 4.205759 16 C 2.943743 3.850673 3.376897 2.576638 3.816605 17 C 3.684816 3.413658 3.413260 4.060611 5.605453 18 H 2.354394 3.941383 4.757711 4.421103 4.447467 19 H 3.652248 4.758118 3.941461 2.378733 3.647440 20 H 4.682832 4.406581 4.406188 4.938805 6.611071 21 H 3.696472 2.796062 2.795674 4.111489 5.649858 22 O 3.790497 3.945266 3.124648 2.917710 4.808910 23 O 2.829104 3.124963 3.944899 4.455626 5.330519 11 12 13 14 15 11 H 0.000000 12 H 2.597204 0.000000 13 H 2.891789 4.182240 0.000000 14 H 1.762988 2.494451 2.315394 0.000000 15 C 3.816985 2.577426 3.295931 2.771145 0.000000 16 C 4.205853 3.651753 2.771085 3.295893 1.375125 17 C 5.605797 4.061329 4.958277 4.958275 2.296633 18 H 3.647429 2.379082 3.445323 2.293897 1.072066 19 H 4.447709 4.421683 2.294105 3.445430 2.252520 20 H 6.611407 4.939560 5.808111 5.808110 3.046807 21 H 5.650223 4.112058 5.339462 5.339439 2.954709 22 O 5.330769 4.456280 3.999214 4.624827 2.277879 23 O 4.809269 2.918485 4.624796 3.999179 1.408668 16 17 18 19 20 16 C 0.000000 17 C 2.296649 0.000000 18 H 2.252580 3.247947 0.000000 19 H 1.072087 3.247897 2.854018 0.000000 20 H 3.046857 1.097045 3.860529 3.860414 0.000000 21 H 2.954704 1.097799 3.917304 3.917355 1.865557 22 O 1.408719 1.454206 3.303603 2.064730 2.076178 23 O 2.277874 1.454228 2.064718 3.303511 2.076192 21 22 23 21 H 0.000000 22 O 2.083285 0.000000 23 O 2.083276 2.330190 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432122 1.0746443 0.9886739 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7309405363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= -0.000083 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000033 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) = -0.942758788290E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-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=7.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.20D-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=9.34D-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 -0.000808468 -0.003501707 -0.001262628 2 6 -0.000807064 0.003502222 -0.001259940 3 6 -0.012851182 0.004902906 0.010924803 4 6 0.000216664 -0.000013188 0.000395692 5 6 0.000217647 0.000013000 0.000395285 6 6 -0.012832068 -0.004896796 0.010905679 7 1 0.000811299 0.000217316 -0.000354814 8 1 0.000811994 -0.000217835 -0.000355201 9 1 -0.000468181 0.000197905 0.000241239 10 1 -0.000251576 -0.000118395 -0.000452569 11 1 -0.000250803 0.000118599 -0.000451466 12 1 -0.000469041 -0.000198276 0.000241591 13 1 0.000463530 0.000023844 0.000098939 14 1 0.000462649 -0.000024035 0.000098907 15 6 0.012460536 0.003636167 -0.012115952 16 6 0.012477795 -0.003636836 -0.012133340 17 6 0.001062710 -0.000002006 0.000591383 18 1 -0.000829672 -0.000272551 0.001216114 19 1 -0.000831018 0.000272586 0.001218197 20 1 0.000083791 -0.000000068 0.000057905 21 1 0.000031725 0.000000307 0.000033629 22 8 0.000647399 0.000534308 0.000980358 23 8 0.000651337 -0.000537466 0.000986189 ------------------------------------------------------------------- Cartesian Forces: Max 0.012851182 RMS 0.004323187 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 = 0.000015843 at pt 45 Maximum DWI gradient std dev = 0.019055155 at pt 24 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 = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.51552 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641768 -0.718143 1.441869 2 6 0 -0.641409 0.717393 1.442159 3 6 0 -1.067337 1.370517 0.323487 4 6 0 -2.117560 0.771514 -0.577424 5 6 0 -2.117891 -0.770738 -0.577811 6 6 0 -1.068121 -1.370632 0.323012 7 1 0 -0.145482 -1.242615 2.253432 8 1 0 -0.144913 1.241308 2.253946 9 1 0 -0.886573 2.436216 0.191315 10 1 0 -3.100230 1.133759 -0.200583 11 1 0 -3.100812 -1.132755 -0.201412 12 1 0 -0.887762 -2.436327 0.190324 13 1 0 -2.041009 1.158514 -1.609711 14 1 0 -2.041242 -1.157252 -1.610277 15 6 0 0.623967 -0.683368 -0.996925 16 6 0 0.624034 0.683832 -0.996508 17 6 0 2.369232 -0.000273 0.325701 18 1 0 0.219757 -1.431771 -1.648180 19 1 0 0.220224 1.432584 -1.647636 20 1 0 3.414765 -0.000290 -0.006405 21 1 0 2.200798 -0.000566 1.410452 22 8 0 1.712661 1.165470 -0.245423 23 8 0 1.712425 -1.165597 -0.246052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435536 0.000000 3 C 2.407154 1.363603 0.000000 4 C 2.911115 2.502132 1.507784 0.000000 5 C 2.502162 2.911153 2.549701 1.542253 0.000000 6 C 1.363583 2.407161 2.741150 2.549687 1.507771 7 H 1.086280 2.178472 3.376827 3.994941 3.482672 8 H 2.178482 1.086276 2.143417 3.482629 3.994975 9 H 3.402029 2.139876 1.088972 2.208511 3.520263 10 H 3.488729 2.986262 2.112666 1.113046 2.175868 11 H 2.986499 3.488987 3.267554 2.175870 1.113044 12 H 2.139867 3.402018 3.813402 3.520239 2.208492 13 H 3.846019 3.386351 2.174910 1.105099 2.189233 14 H 3.386287 3.845931 3.328295 2.189235 1.105103 15 C 2.747910 3.084224 2.970259 3.131874 2.775081 16 C 3.084392 2.747648 2.252700 2.774826 3.131970 17 C 3.290485 3.290210 3.699875 4.641400 4.641575 18 H 3.286319 3.861438 3.660177 3.385858 2.654665 19 H 3.861826 3.286448 2.355205 2.654732 3.386138 20 H 4.366724 4.366459 4.698636 5.615013 5.615192 21 H 2.931909 2.931657 3.707030 4.816220 4.816371 22 O 3.455183 2.930930 2.845012 3.864714 4.304940 23 O 2.931129 3.454887 3.805696 4.304764 3.864880 6 7 8 9 10 6 C 0.000000 7 H 2.143402 0.000000 8 H 3.376840 2.483922 0.000000 9 H 3.813450 4.281978 2.496461 0.000000 10 H 3.267353 4.516623 3.843200 2.598125 0.000000 11 H 2.112685 3.843476 4.516890 4.218369 2.266514 12 H 1.088963 2.496466 4.281980 4.872543 4.218215 13 H 3.328440 4.927709 4.304635 2.491774 1.763010 14 H 2.174879 4.304583 4.927613 4.182344 2.890921 15 C 2.253382 3.386683 3.855349 3.664075 4.219687 16 C 2.970749 3.855575 3.386371 2.600712 3.834850 17 C 3.700444 3.403431 3.403024 4.068759 5.610528 18 H 2.355412 3.923232 4.743935 4.423690 4.438445 19 H 3.660780 4.744339 3.923297 2.369392 3.634374 20 H 4.699216 4.396089 4.395687 4.947440 6.615810 21 H 3.707484 2.785378 2.784976 4.117774 5.655354 22 O 3.806269 3.936476 3.114993 2.926013 4.813204 23 O 2.845577 3.115312 3.936100 4.463086 5.333925 11 12 13 14 15 11 H 0.000000 12 H 2.598144 0.000000 13 H 2.890744 4.182462 0.000000 14 H 1.763006 2.491729 2.315766 0.000000 15 C 3.835201 2.601490 3.296989 2.775627 0.000000 16 C 4.219792 3.664627 2.775572 3.296968 1.367200 17 C 5.610860 4.069483 4.953669 4.953674 2.293885 18 H 3.634381 2.369773 3.438331 2.277918 1.071273 19 H 4.438671 4.424274 2.278097 3.438440 2.250263 20 H 6.616136 4.948203 5.803352 5.803359 3.039125 21 H 5.655708 4.118354 5.334583 5.334569 2.957714 22 O 5.334163 4.463744 3.993916 4.620568 2.273370 23 O 4.813556 2.926798 4.620533 3.993894 1.407514 16 17 18 19 20 16 C 0.000000 17 C 2.293894 0.000000 18 H 2.250310 3.250483 0.000000 19 H 1.071289 3.250442 2.864355 0.000000 20 H 3.039162 1.097012 3.866865 3.866763 0.000000 21 H 2.957708 1.097749 3.915112 3.915162 1.865798 22 O 1.407555 1.454725 3.307892 2.065168 2.076845 23 O 2.273360 1.454743 2.065157 3.307816 2.076857 21 22 23 21 H 0.000000 22 O 2.083228 0.000000 23 O 2.083221 2.331067 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365211 1.0704979 0.9853275 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4384097615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.124515869217E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=2.67D-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=4.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.37D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.45D-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 -0.000796901 -0.003333517 -0.000941302 2 6 -0.000795928 0.003333690 -0.000938253 3 6 -0.015286967 0.005905288 0.012432620 4 6 -0.000158065 0.000042711 0.000696235 5 6 -0.000155951 -0.000042894 0.000695894 6 6 -0.015266669 -0.005898276 0.012411370 7 1 0.000915894 0.000234711 -0.000388622 8 1 0.000916598 -0.000235355 -0.000388832 9 1 -0.000776969 0.000311981 0.000450032 10 1 -0.000376073 -0.000156052 -0.000651449 11 1 -0.000375030 0.000156274 -0.000650193 12 1 -0.000777645 -0.000312165 0.000450170 13 1 0.000624386 0.000011968 0.000129153 14 1 0.000623509 -0.000012276 0.000129184 15 6 0.014673946 0.003235517 -0.014486314 16 6 0.014692530 -0.003236180 -0.014504868 17 6 0.001359562 -0.000002214 0.000753782 18 1 -0.000758848 -0.000307287 0.001161591 19 1 -0.000760250 0.000307576 0.001163058 20 1 0.000113923 -0.000000116 0.000078336 21 1 0.000048169 0.000000312 0.000044312 22 8 0.001156656 0.000628662 0.001174015 23 8 0.001160124 -0.000632361 0.001180080 ------------------------------------------------------------------- Cartesian Forces: Max 0.015286967 RMS 0.005053805 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 = 0.000010556 at pt 45 Maximum DWI gradient std dev = 0.010372958 at pt 47 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77328 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642492 -0.721036 1.441070 2 6 0 -0.642132 0.720285 1.441363 3 6 0 -1.081286 1.375833 0.334812 4 6 0 -2.117896 0.771567 -0.576701 5 6 0 -2.118225 -0.770791 -0.577089 6 6 0 -1.082052 -1.375942 0.334319 7 1 0 -0.135677 -1.240327 2.249585 8 1 0 -0.135101 1.239012 2.250099 9 1 0 -0.896171 2.439935 0.197084 10 1 0 -3.104830 1.132103 -0.208194 11 1 0 -3.105400 -1.131096 -0.209010 12 1 0 -0.897366 -2.440046 0.196094 13 1 0 -2.033870 1.158537 -1.608384 14 1 0 -2.034111 -1.157279 -1.608949 15 6 0 0.637413 -0.680452 -1.010134 16 6 0 0.637496 0.680915 -1.009734 17 6 0 2.370508 -0.000275 0.326403 18 1 0 0.212087 -1.436172 -1.637920 19 1 0 0.212539 1.436990 -1.637364 20 1 0 3.416100 -0.000291 -0.005489 21 1 0 2.201358 -0.000563 1.410978 22 8 0 1.713590 1.165901 -0.244623 23 8 0 1.713357 -1.166030 -0.245248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441321 0.000000 3 C 2.411059 1.359063 0.000000 4 C 2.911372 2.500619 1.506836 0.000000 5 C 2.500646 2.911410 2.552411 1.542359 0.000000 6 C 1.359049 2.411067 2.751774 2.552397 1.506827 7 H 1.086379 2.180303 3.377102 3.995598 3.484400 8 H 2.180312 1.086376 2.140632 3.484362 3.995633 9 H 3.406404 2.137746 1.088829 2.207896 3.521579 10 H 3.495327 2.992576 2.109263 1.113473 2.174967 11 H 2.992797 3.495573 3.267640 2.174969 1.113470 12 H 2.137738 3.406396 3.822826 3.521558 2.207877 13 H 3.842903 3.380822 2.175005 1.105068 2.189291 14 H 3.380759 3.842819 3.332077 2.189293 1.105072 15 C 2.765539 3.099861 2.998518 3.144511 2.790919 16 C 3.100045 2.765298 2.290180 2.790685 3.144619 17 C 3.292437 3.292163 3.715995 4.642963 4.643136 18 H 3.274433 3.855124 3.670403 3.380698 2.645458 19 H 3.855504 3.274551 2.359492 2.645510 3.380968 20 H 4.368544 4.368279 4.715506 5.616686 5.616863 21 H 2.933849 2.933595 3.718648 4.816951 4.817101 22 O 3.457342 2.930964 2.862018 3.866014 4.306288 23 O 2.931162 3.457046 3.821984 4.306117 3.866180 6 7 8 9 10 6 C 0.000000 7 H 2.140621 0.000000 8 H 3.377116 2.479339 0.000000 9 H 3.822865 4.281990 2.497261 0.000000 10 H 3.267452 4.526033 3.856673 2.598624 0.000000 11 H 2.109288 3.856925 4.526290 4.218751 2.263199 12 H 1.088822 2.497263 4.281992 4.879981 4.218602 13 H 3.332212 4.923577 4.301127 2.489187 1.763005 14 H 2.174977 4.301074 4.923485 4.182895 2.889606 15 C 2.290812 3.396601 3.861378 3.680498 4.234719 16 C 2.998997 3.861623 3.396305 2.627298 3.853705 17 C 3.716542 3.393718 3.393304 4.079526 5.616707 18 H 2.359693 3.907940 4.732213 4.429411 4.431940 19 H 3.670979 4.732616 3.907994 2.366503 3.624972 20 H 4.716063 4.386134 4.385724 4.958974 6.621626 21 H 3.719091 2.775249 2.774835 4.126046 5.662180 22 O 3.822532 3.928206 3.105904 2.937537 4.818677 23 O 2.862563 3.106226 3.927821 4.473061 5.338325 11 12 13 14 15 11 H 0.000000 12 H 2.598629 0.000000 13 H 2.889437 4.183012 0.000000 14 H 1.763002 2.489149 2.315816 0.000000 15 C 3.854027 2.628061 3.297807 2.779026 0.000000 16 C 4.234833 3.681063 2.778974 3.297802 1.361367 17 C 5.617026 4.080253 4.948210 4.948223 2.291853 18 H 3.624993 2.366909 3.431867 2.263631 1.070575 19 H 4.432153 4.429997 2.263786 3.431978 2.248888 20 H 6.621941 4.959741 5.797786 5.797802 3.032002 21 H 5.662521 4.126635 5.328904 5.328898 2.961412 22 O 5.338551 4.473721 3.987901 4.615606 2.270063 23 O 4.819020 2.938328 4.615567 3.987891 1.406589 16 17 18 19 20 16 C 0.000000 17 C 2.291857 0.000000 18 H 2.248922 3.252560 0.000000 19 H 1.070587 3.252528 2.873163 0.000000 20 H 3.032028 1.097003 3.871988 3.871898 0.000000 21 H 2.961406 1.097687 3.913305 3.913355 1.866006 22 O 1.406621 1.455190 3.311582 2.065519 2.077433 23 O 2.270049 1.455204 2.065509 3.311519 2.077442 21 22 23 21 H 0.000000 22 O 2.083164 0.000000 23 O 2.083158 2.331932 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291826 1.0659284 0.9817010 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0993101202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.157651490258E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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=3.14D-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 -0.000707992 -0.002771450 -0.000531927 2 6 -0.000707512 0.002771076 -0.000528485 3 6 -0.016182085 0.006194347 0.012711229 4 6 -0.000636459 0.000098438 0.000974179 5 6 -0.000633442 -0.000098472 0.000973733 6 6 -0.016162102 -0.006186955 0.012690262 7 1 0.000907941 0.000226647 -0.000383579 8 1 0.000908594 -0.000227345 -0.000383735 9 1 -0.001065639 0.000401171 0.000656955 10 1 -0.000469621 -0.000171042 -0.000808276 11 1 -0.000468437 0.000171288 -0.000806933 12 1 -0.001066052 -0.000401215 0.000656846 13 1 0.000740650 -0.000007178 0.000155563 14 1 0.000739783 0.000006806 0.000155612 15 6 0.015427032 0.002475092 -0.015403463 16 6 0.015444748 -0.002475171 -0.015421819 17 6 0.001547385 -0.000002203 0.000850926 18 1 -0.000543333 -0.000282078 0.000936639 19 1 -0.000544528 0.000282232 0.000937899 20 1 0.000136368 -0.000000162 0.000096889 21 1 0.000060323 0.000000304 0.000051320 22 8 0.001635818 0.000632063 0.001207010 23 8 0.001638559 -0.000636192 0.001213154 ------------------------------------------------------------------- Cartesian Forces: Max 0.016182085 RMS 0.005287499 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 = 0.000006428 at pt 34 Maximum DWI gradient std dev = 0.007221413 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.03106 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643103 -0.723299 1.440664 2 6 0 -0.642743 0.722548 1.440959 3 6 0 -1.095375 1.381122 0.345854 4 6 0 -2.118646 0.771660 -0.575765 5 6 0 -2.118971 -0.770884 -0.576153 6 6 0 -1.096124 -1.381225 0.345343 7 1 0 -0.126479 -1.238203 2.245938 8 1 0 -0.125896 1.236882 2.246450 9 1 0 -0.908404 2.444327 0.204786 10 1 0 -3.110191 1.130438 -0.217059 11 1 0 -3.110747 -1.129428 -0.217861 12 1 0 -0.909601 -2.444439 0.203794 13 1 0 -2.025825 1.158366 -1.606836 14 1 0 -2.026076 -1.157111 -1.607400 15 6 0 0.650893 -0.678340 -1.023532 16 6 0 0.650991 0.678803 -1.023147 17 6 0 2.371895 -0.000277 0.327160 18 1 0 0.207202 -1.439801 -1.630296 19 1 0 0.207643 1.440622 -1.629729 20 1 0 3.417609 -0.000293 -0.004397 21 1 0 2.202005 -0.000560 1.411549 22 8 0 1.714796 1.166304 -0.243856 23 8 0 1.714564 -1.166437 -0.244476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445847 0.000000 3 C 2.414901 1.355673 0.000000 4 C 2.911720 2.499575 1.505957 0.000000 5 C 2.499600 2.911757 2.555186 1.542545 0.000000 6 C 1.355663 2.414910 2.762346 2.555172 1.505950 7 H 1.086505 2.181528 3.377860 3.996284 3.486059 8 H 2.181537 1.086502 2.138449 3.486027 3.996319 9 H 3.410518 2.136170 1.088698 2.207207 3.523198 10 H 3.502986 3.000616 2.106940 1.113801 2.174049 11 H 3.000819 3.503219 3.268388 2.174051 1.113798 12 H 2.136163 3.410513 3.832702 3.523180 2.207188 13 H 3.839250 3.375190 2.174479 1.105109 2.189290 14 H 3.375130 3.839169 3.335271 2.189292 1.105112 15 C 2.783651 3.116039 3.027549 3.158060 2.807288 16 C 3.116238 2.783430 2.327490 2.807074 3.158179 17 C 3.294369 3.294097 3.732368 4.645010 4.645180 18 H 3.266066 3.851074 3.682320 3.378190 2.640029 19 H 3.851446 3.266177 2.367345 2.640070 3.378449 20 H 4.370392 4.370128 4.732653 5.618940 5.619114 21 H 2.935616 2.935361 3.730611 4.818066 4.818215 22 O 3.459464 2.931469 2.879403 3.867969 4.308235 23 O 2.931665 3.459169 3.838528 4.308070 3.868134 6 7 8 9 10 6 C 0.000000 7 H 2.138441 0.000000 8 H 3.377874 2.475084 0.000000 9 H 3.832733 4.282375 2.497726 0.000000 10 H 3.268212 4.536447 3.871205 2.598485 0.000000 11 H 2.106967 3.871434 4.536694 4.219085 2.259867 12 H 1.088693 2.497727 4.282378 4.888767 4.218941 13 H 3.335396 4.918834 4.296943 2.486826 1.762983 14 H 2.174452 4.296890 4.918745 4.183726 2.888119 15 C 2.328075 3.406933 3.868367 3.700165 4.250627 16 C 3.028018 3.868629 3.406651 2.656428 3.873014 17 C 3.732895 3.384678 3.384257 4.092851 5.623874 18 H 2.367538 3.895789 4.722790 4.438305 4.428144 19 H 3.682871 4.723191 3.895834 2.370322 3.619374 20 H 4.733188 4.376870 4.376453 4.973360 6.628420 21 H 3.731043 2.765828 2.765401 4.136229 5.670180 22 O 3.839053 3.920589 3.097540 2.952253 4.825194 23 O 2.879928 3.097862 3.920197 4.485466 5.343654 11 12 13 14 15 11 H 0.000000 12 H 2.598479 0.000000 13 H 2.887959 4.183843 0.000000 14 H 1.762980 2.486796 2.315476 0.000000 15 C 3.873310 2.657175 3.298265 2.781418 0.000000 16 C 4.250749 3.700740 2.781370 3.298275 1.357144 17 C 5.624180 4.093577 4.941937 4.941957 2.290412 18 H 3.619405 2.370746 3.425993 2.251215 1.069975 19 H 4.428345 4.438890 2.251349 3.426108 2.248099 20 H 6.628722 4.974127 5.791483 5.791507 3.025409 21 H 5.670508 4.136824 5.322434 5.322436 2.965628 22 O 5.343868 4.486125 3.981209 4.609949 2.267707 23 O 4.825526 2.953046 4.609907 3.981210 1.405902 16 17 18 19 20 16 C 0.000000 17 C 2.290413 0.000000 18 H 2.248124 3.254191 0.000000 19 H 1.069985 3.254166 2.880423 0.000000 20 H 3.025425 1.097017 3.875879 3.875800 0.000000 21 H 2.965623 1.097616 3.911965 3.912014 1.866171 22 O 1.405927 1.455593 3.314640 2.065770 2.077947 23 O 2.267692 1.455604 2.065760 3.314588 2.077954 21 22 23 21 H 0.000000 22 O 2.083101 0.000000 23 O 2.083095 2.332741 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214557 1.0609930 0.9778481 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7227013793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.191311807538E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 -0.000615904 -0.002159714 -0.000199530 2 6 -0.000616008 0.002158937 -0.000196059 3 6 -0.016130281 0.005985154 0.012363623 4 6 -0.001111818 0.000137167 0.001195761 5 6 -0.001108171 -0.000136996 0.001195181 6 6 -0.016111585 -0.005978020 0.012344040 7 1 0.000835858 0.000204842 -0.000356970 8 1 0.000836431 -0.000205528 -0.000357092 9 1 -0.001303759 0.000457441 0.000833789 10 1 -0.000526046 -0.000164107 -0.000915223 11 1 -0.000524815 0.000164378 -0.000913870 12 1 -0.001303909 -0.000457350 0.000833457 13 1 0.000814560 -0.000028683 0.000178563 14 1 0.000813735 0.000028285 0.000178614 15 6 0.015333293 0.001758663 -0.015383105 16 6 0.015349032 -0.001758195 -0.015400152 17 6 0.001652314 -0.000002064 0.000900251 18 1 -0.000283138 -0.000231962 0.000647739 19 1 -0.000284116 0.000232032 0.000648784 20 1 0.000152340 -0.000000198 0.000114633 21 1 0.000065852 0.000000283 0.000054955 22 8 0.002032128 0.000569071 0.001113230 23 8 0.002034009 -0.000573439 0.001119382 ------------------------------------------------------------------- Cartesian Forces: Max 0.016130281 RMS 0.005232974 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 = 0.000003884 at pt 34 Maximum DWI gradient std dev = 0.005230923 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28885 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643644 -0.725064 1.440532 2 6 0 -0.643284 0.724312 1.440830 3 6 0 -1.109509 1.386227 0.356667 4 6 0 -2.119811 0.771779 -0.574633 5 6 0 -2.120133 -0.771002 -0.575021 6 6 0 -1.110242 -1.386324 0.356139 7 1 0 -0.118022 -1.236273 2.242522 8 1 0 -0.117433 1.234945 2.243034 9 1 0 -0.923156 2.449256 0.214339 10 1 0 -3.116146 1.128904 -0.227014 11 1 0 -3.116689 -1.127890 -0.227802 12 1 0 -0.924354 -2.449367 0.213343 13 1 0 -2.016981 1.157983 -1.605049 14 1 0 -2.017240 -1.156733 -1.605612 15 6 0 0.664378 -0.676820 -1.036983 16 6 0 0.664489 0.677284 -1.036612 17 6 0 2.373386 -0.000278 0.327967 18 1 0 0.205061 -1.442698 -1.625386 19 1 0 0.205492 1.443522 -1.624810 20 1 0 3.419294 -0.000295 -0.003091 21 1 0 2.202689 -0.000557 1.412153 22 8 0 1.716266 1.166660 -0.243163 23 8 0 1.716035 -1.166796 -0.243780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449376 0.000000 3 C 2.418541 1.353110 0.000000 4 C 2.912129 2.498895 1.505183 0.000000 5 C 2.498917 2.912165 2.557937 1.542781 0.000000 6 C 1.353103 2.418551 2.772551 2.557924 1.505178 7 H 1.086647 2.182316 3.378906 3.996973 3.487618 8 H 2.182325 1.086645 2.136699 3.487590 3.997007 9 H 3.414379 2.134957 1.088584 2.206443 3.525040 10 H 3.511577 3.010057 2.105585 1.114029 2.173199 11 H 3.010243 3.511797 3.269734 2.173200 1.114026 12 H 2.134950 3.414376 3.842734 3.525025 2.206425 13 H 3.835034 3.369346 2.173461 1.105209 2.189197 14 H 3.369287 3.834957 3.337837 2.189200 1.105212 15 C 2.802022 3.132524 3.056975 3.172368 2.824143 16 C 3.132736 2.801821 2.364508 2.823948 3.172495 17 C 3.296298 3.296027 3.748837 4.647535 4.647701 18 H 3.261158 3.849325 3.695869 3.378317 2.638366 19 H 3.849690 3.261262 2.378815 2.638398 3.378566 20 H 4.372276 4.372014 4.749939 5.621783 5.621952 21 H 2.937230 2.936974 3.742709 4.819525 4.819672 22 O 3.461592 2.932402 2.897069 3.870567 4.310757 23 O 2.932595 3.461298 3.855147 4.310597 3.870731 6 7 8 9 10 6 C 0.000000 7 H 2.136693 0.000000 8 H 3.378919 2.471218 0.000000 9 H 3.842757 4.283094 2.497868 0.000000 10 H 3.269570 4.547683 3.886471 2.597562 0.000000 11 H 2.105613 3.886676 4.547918 4.219367 2.256795 12 H 1.088579 2.497866 4.283097 4.898623 4.219228 13 H 3.337954 4.913483 4.292080 2.484756 1.762949 14 H 2.173436 4.292027 4.913397 4.184782 2.886566 15 C 2.365050 3.417645 3.876156 3.722690 4.267206 16 C 3.057434 3.876435 3.417378 2.688007 3.892635 17 C 3.749344 3.376436 3.376010 4.108567 5.631875 18 H 2.379001 3.886864 4.715766 4.450255 4.427076 19 H 3.696396 4.716166 3.886902 2.380718 3.617471 20 H 4.750454 4.368412 4.367990 4.990435 6.636053 21 H 3.743130 2.757210 2.756773 4.148161 5.679133 22 O 3.855650 3.913737 3.090031 2.970001 4.832586 23 O 2.897574 3.090354 3.913337 4.500114 5.349811 11 12 13 14 15 11 H 0.000000 12 H 2.597545 0.000000 13 H 2.886414 4.184897 0.000000 14 H 1.762947 2.484733 2.314716 0.000000 15 C 3.892905 2.688737 3.298316 2.782936 0.000000 16 C 4.267334 3.723272 2.782890 3.298340 1.354103 17 C 5.632168 4.109290 4.934921 4.934948 2.289433 18 H 3.617509 2.381152 3.420735 2.240712 1.069467 19 H 4.427265 4.450836 2.240828 3.420852 2.247658 20 H 6.636342 4.991199 5.784545 5.784576 3.019301 21 H 5.679446 4.148760 5.315199 5.315209 2.970184 22 O 5.350014 4.500769 3.973907 4.603638 2.266061 23 O 4.832906 2.970791 4.603592 3.973918 1.405428 16 17 18 19 20 16 C 0.000000 17 C 2.289431 0.000000 18 H 2.247677 3.255426 0.000000 19 H 1.069475 3.255405 2.886220 0.000000 20 H 3.019309 1.097051 3.878615 3.878544 0.000000 21 H 2.970181 1.097541 3.911129 3.911176 1.866291 22 O 1.405448 1.455934 3.317081 2.065923 2.078395 23 O 2.266045 1.455942 2.065914 3.317038 2.078400 21 22 23 21 H 0.000000 22 O 2.083044 0.000000 23 O 2.083040 2.333456 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135578 1.0557457 0.9738166 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3172782431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.224171331380E-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=2.15D-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 -0.000546079 -0.001629933 0.000026985 2 6 -0.000546752 0.001628906 0.000030271 3 6 -0.015530463 0.005471866 0.011704392 4 6 -0.001525711 0.000153949 0.001349852 5 6 -0.001521694 -0.000153560 0.001349162 6 6 -0.015513555 -0.005465389 0.011686771 7 1 0.000732115 0.000176508 -0.000318928 8 1 0.000732582 -0.000177140 -0.000319021 9 1 -0.001478374 0.000481214 0.000967005 10 1 -0.000547996 -0.000141270 -0.000973471 11 1 -0.000546796 0.000141562 -0.000972177 12 1 -0.001478285 -0.000481007 0.000966490 13 1 0.000850419 -0.000048872 0.000198258 14 1 0.000849664 0.000048475 0.000198299 15 6 0.014769953 0.001206654 -0.014782937 16 6 0.014783216 -0.001205759 -0.014797996 17 6 0.001695678 -0.000001853 0.000916688 18 1 -0.000035751 -0.000177874 0.000359686 19 1 -0.000036522 0.000177897 0.000360513 20 1 0.000163021 -0.000000223 0.000131894 21 1 0.000063794 0.000000258 0.000055795 22 8 0.002333272 0.000465803 0.000928175 23 8 0.002334265 -0.000470213 0.000934293 ------------------------------------------------------------------- Cartesian Forces: Max 0.015530463 RMS 0.005015733 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 = 0.000002343 at pt 34 Maximum DWI gradient std dev = 0.003922010 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54665 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644147 -0.726442 1.440589 2 6 0 -0.643789 0.725689 1.440890 3 6 0 -1.123630 1.391034 0.367288 4 6 0 -2.121380 0.771908 -0.573328 5 6 0 -2.121698 -0.771131 -0.573717 6 6 0 -1.124348 -1.391125 0.366745 7 1 0 -0.110396 -1.234559 2.239369 8 1 0 -0.109802 1.233224 2.239880 9 1 0 -0.940223 2.454562 0.225584 10 1 0 -3.122526 1.127609 -0.237858 11 1 0 -3.123056 -1.126592 -0.238633 12 1 0 -0.941419 -2.454670 0.224582 13 1 0 -2.007472 1.157394 -1.603008 14 1 0 -2.007739 -1.156148 -1.603570 15 6 0 0.677855 -0.675722 -1.050375 16 6 0 0.677977 0.676186 -1.050017 17 6 0 2.374971 -0.000280 0.328821 18 1 0 0.205487 -1.444944 -1.623103 19 1 0 0.205909 1.445769 -1.622520 20 1 0 3.421154 -0.000298 -0.001530 21 1 0 2.203343 -0.000554 1.412780 22 8 0 1.717990 1.166954 -0.242588 23 8 0 1.717759 -1.167093 -0.243200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452131 0.000000 3 C 2.421896 1.351130 0.000000 4 C 2.912581 2.498497 1.504520 0.000000 5 C 2.498516 2.912615 2.560583 1.543038 0.000000 6 C 1.351124 2.421905 2.782159 2.560570 1.504516 7 H 1.086795 2.182807 3.380098 3.997653 3.489062 8 H 2.182815 1.086793 2.135264 3.489040 3.997686 9 H 3.417994 2.133974 1.088490 2.205611 3.527019 10 H 3.520945 3.020576 2.105038 1.114163 2.172481 11 H 3.020744 3.521152 3.271588 2.172482 1.114160 12 H 2.133968 3.417993 3.852662 3.527006 2.205594 13 H 3.830271 3.363230 2.172057 1.105358 2.188994 14 H 3.363173 3.830197 3.339770 2.188997 1.105360 15 C 2.820490 3.149142 3.086518 3.187306 2.841444 16 C 3.149365 2.820308 2.401156 2.841266 3.187439 17 C 3.298245 3.297975 3.765294 4.650518 4.650680 18 H 3.259499 3.849802 3.710927 3.380942 2.640270 19 H 3.850160 3.259599 2.393743 2.640297 3.381182 20 H 4.374205 4.373945 4.767273 5.625206 5.625371 21 H 2.938688 2.938432 3.754773 4.821260 4.821404 22 O 3.463773 2.933737 2.914955 3.873785 4.313818 23 O 2.933926 3.463480 3.871717 4.313663 3.873946 6 7 8 9 10 6 C 0.000000 7 H 2.135259 0.000000 8 H 3.380110 2.467783 0.000000 9 H 3.852679 4.284105 2.497730 0.000000 10 H 3.271435 4.559542 3.902160 2.595772 0.000000 11 H 2.105064 3.902342 4.559765 4.219588 2.254202 12 H 1.088486 2.497727 4.284108 4.909233 4.219456 13 H 3.339878 4.907565 4.286571 2.483025 1.762914 14 H 2.172035 4.286518 4.907481 4.186003 2.885042 15 C 2.401659 3.428710 3.884617 3.747656 4.284283 16 C 3.086967 3.884912 3.428456 2.721829 3.912443 17 C 3.765783 3.369078 3.368646 4.126430 5.640544 18 H 2.393921 3.881074 4.711118 4.465024 4.428612 19 H 3.711432 4.711517 3.881106 2.397243 3.618978 20 H 4.767768 4.360834 4.360407 5.009943 6.644380 21 H 3.755184 2.749437 2.748989 4.161615 5.688783 22 O 3.872201 3.907732 3.083482 2.990521 4.840678 23 O 2.915441 3.083805 3.907325 4.516748 5.356683 11 12 13 14 15 11 H 0.000000 12 H 2.595747 0.000000 13 H 2.884899 4.186116 0.000000 14 H 1.762912 2.483009 2.313542 0.000000 15 C 3.912689 2.722539 3.297984 2.783747 0.000000 16 C 4.284415 3.748241 2.783702 3.298020 1.351908 17 C 5.640823 4.127147 4.927269 4.927302 2.288800 18 H 3.619020 2.397683 3.416102 2.232074 1.069043 19 H 4.428792 4.465599 2.232174 3.416221 2.247399 20 H 6.644656 5.010700 5.777107 5.777144 3.013630 21 H 5.689082 4.162215 5.307239 5.307257 2.974911 22 O 5.356874 4.517396 3.966094 4.596752 2.264918 23 O 4.840987 2.991305 4.596701 3.966114 1.405125 16 17 18 19 20 16 C 0.000000 17 C 2.288797 0.000000 18 H 2.247413 3.256336 0.000000 19 H 1.069048 3.256319 2.890713 0.000000 20 H 3.013632 1.097101 3.880337 3.880273 0.000000 21 H 2.974910 1.097463 3.910790 3.910836 1.866370 22 O 1.405141 1.456218 3.318960 2.065995 2.078787 23 O 2.264901 1.456224 2.065986 3.318924 2.078791 21 22 23 21 H 0.000000 22 O 2.083000 0.000000 23 O 2.082997 2.334047 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056578 1.0502344 0.9696454 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8906389485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= -0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255503355248E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.000502911 -0.001210696 0.000169055 2 6 -0.000504092 0.001209541 0.000172042 3 6 -0.014638557 0.004806484 0.010896862 4 6 -0.001853462 0.000151141 0.001438302 5 6 -0.001849319 -0.000150557 0.001437546 6 6 -0.014623612 -0.004800857 0.010881426 7 1 0.000617745 0.000146223 -0.000275968 8 1 0.000618089 -0.000146776 -0.000276035 9 1 -0.001588049 0.000476557 0.001053412 10 1 -0.000542737 -0.000110323 -0.000989446 11 1 -0.000541623 0.000110627 -0.000988262 12 1 -0.001587762 -0.000476260 0.001052766 13 1 0.000853694 -0.000065341 0.000214466 14 1 0.000853034 0.000064965 0.000214488 15 6 0.013959185 0.000815700 -0.013847543 16 6 0.013969905 -0.000814532 -0.013860283 17 6 0.001693559 -0.000001622 0.000911467 18 1 0.000171989 -0.000129924 0.000107361 19 1 0.000171396 0.000129928 0.000107991 20 1 0.000169473 -0.000000236 0.000148735 21 1 0.000054468 0.000000233 0.000054480 22 8 0.002549714 0.000346846 0.000685539 23 8 0.002549873 -0.000351121 0.000691598 ------------------------------------------------------------------- Cartesian Forces: Max 0.014638557 RMS 0.004712053 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 = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066168 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80447 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644646 -0.727521 1.440782 2 6 0 -0.644289 0.726767 1.441086 3 6 0 -1.137708 1.395466 0.377743 4 6 0 -2.123330 0.772033 -0.571875 5 6 0 -2.123645 -0.771255 -0.572265 6 6 0 -1.138412 -1.395552 0.377186 7 1 0 -0.103640 -1.233071 2.236502 8 1 0 -0.103043 1.231730 2.237012 9 1 0 -0.959343 2.460079 0.238317 10 1 0 -3.129185 1.126619 -0.249384 11 1 0 -3.129701 -1.125597 -0.250146 12 1 0 -0.960535 -2.460184 0.237307 13 1 0 -1.997453 1.156617 -1.600699 14 1 0 -1.997727 -1.155375 -1.601261 15 6 0 0.691321 -0.674922 -1.063621 16 6 0 0.691453 0.675388 -1.063275 17 6 0 2.376642 -0.000282 0.329719 18 1 0 0.208229 -1.446638 -1.623243 19 1 0 0.208644 1.447465 -1.622653 20 1 0 3.423191 -0.000301 0.000331 21 1 0 2.203893 -0.000552 1.413421 22 8 0 1.719963 1.167179 -0.242169 23 8 0 1.719732 -1.167320 -0.242777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454289 0.000000 3 C 2.424920 1.349562 0.000000 4 C 2.913067 2.498325 1.503960 0.000000 5 C 2.498341 2.913099 2.563059 1.543288 0.000000 6 C 1.349558 2.424929 2.791019 2.563046 1.503957 7 H 1.086940 2.183106 3.381344 3.998321 3.490396 8 H 2.183113 1.086938 2.134063 3.490377 3.998353 9 H 3.421367 2.133139 1.088418 2.204717 3.529046 10 H 3.530924 3.031877 2.105124 1.114215 2.171932 11 H 3.032029 3.531118 3.273843 2.171933 1.114213 12 H 2.133134 3.421367 3.862273 3.529036 2.204702 13 H 3.825006 3.356826 2.170356 1.105545 2.188674 14 H 3.356771 3.824935 3.341089 2.188677 1.105547 15 C 2.838944 3.165776 3.115988 3.202772 2.859151 16 C 3.166009 2.838779 2.437390 2.858989 3.202911 17 C 3.300230 3.299963 3.781675 4.653933 4.654090 18 H 3.260793 3.852348 3.727338 3.385859 2.645436 19 H 3.852700 3.260889 2.411836 2.645458 3.386090 20 H 4.376191 4.375934 4.784601 5.629194 5.629354 21 H 2.939967 2.939710 3.766668 4.823188 4.823330 22 O 3.466062 2.935472 2.933033 3.877595 4.317384 23 O 2.935656 3.465769 3.888172 4.317235 3.877753 6 7 8 9 10 6 C 0.000000 7 H 2.134059 0.000000 8 H 3.381354 2.464801 0.000000 9 H 3.862285 4.285362 2.497373 0.000000 10 H 3.273700 4.571836 3.918003 2.593103 0.000000 11 H 2.105149 3.918164 4.572047 4.219731 2.252216 12 H 1.088415 2.497370 4.285364 4.920263 4.219605 13 H 3.341190 4.901148 4.280475 2.481666 1.762887 14 H 2.170336 4.280423 4.901065 4.187337 2.883620 15 C 2.437858 3.440102 3.893651 3.774648 4.301720 16 C 3.116428 3.893958 3.439860 2.757606 3.932340 17 C 3.782147 3.362646 3.362210 4.146146 5.649725 18 H 2.412004 3.878209 4.708728 4.482307 4.432547 19 H 3.727823 4.709126 3.878235 2.419255 3.623523 20 H 4.785078 4.354162 4.353731 5.031572 6.653265 21 H 3.767069 2.742495 2.742039 4.176318 5.698873 22 O 3.888637 3.902632 3.077964 3.013493 4.849322 23 O 2.933501 3.078284 3.902218 4.535077 5.364158 11 12 13 14 15 11 H 0.000000 12 H 2.593070 0.000000 13 H 2.883485 4.187448 0.000000 14 H 1.762885 2.481657 2.311992 0.000000 15 C 3.932564 2.758297 3.297347 2.784038 0.000000 16 C 4.301854 3.775233 2.783994 3.297394 1.350309 17 C 5.649991 4.146855 4.919109 4.919149 2.288415 18 H 3.623568 2.419696 3.412108 2.225210 1.068692 19 H 4.432717 4.482873 2.225296 3.412229 2.247225 20 H 6.653528 5.032320 5.769328 5.769371 3.008359 21 H 5.699159 4.176918 5.298610 5.298635 2.979662 22 O 5.364339 4.535717 3.957890 4.589401 2.264116 23 O 4.849618 3.014267 4.589347 3.957918 1.404945 16 17 18 19 20 16 C 0.000000 17 C 2.288411 0.000000 18 H 2.247235 3.256996 0.000000 19 H 1.068696 3.256983 2.894103 0.000000 20 H 3.008356 1.097161 3.881220 3.881161 0.000000 21 H 2.979663 1.097384 3.910904 3.910948 1.866417 22 O 1.404957 1.456451 3.320353 2.066005 2.079135 23 O 2.264100 1.456455 2.065998 3.320323 2.079137 21 22 23 21 H 0.000000 22 O 2.082969 0.000000 23 O 2.082967 2.334499 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978763 1.0444977 0.9653621 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4488467032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= -0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284928656410E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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 -0.000485156 -0.000892766 0.000255001 2 6 -0.000486754 0.000891572 0.000257637 3 6 -0.013611571 0.004094442 0.010031352 4 6 -0.002091391 0.000134538 0.001469684 5 6 -0.002087322 -0.000133800 0.001468905 6 6 -0.013598566 -0.004089701 0.010018094 7 1 0.000505690 0.000116909 -0.000232528 8 1 0.000505907 -0.000117372 -0.000232564 9 1 -0.001637906 0.000449432 0.001096058 10 1 -0.000518601 -0.000078179 -0.000971720 11 1 -0.000517604 0.000078485 -0.000970681 12 1 -0.001637469 -0.000449082 0.001095329 13 1 0.000830399 -0.000076862 0.000226989 14 1 0.000829846 0.000076518 0.000226992 15 6 0.013029772 0.000549237 -0.012741357 16 6 0.013038132 -0.000547948 -0.012751709 17 6 0.001657693 -0.000001401 0.000892336 18 1 0.000331955 -0.000091691 -0.000094520 19 1 0.000331502 0.000091699 -0.000094053 20 1 0.000172560 -0.000000242 0.000165133 21 1 0.000039002 0.000000210 0.000051551 22 8 0.002700227 0.000231651 0.000414054 23 8 0.002699654 -0.000235647 0.000420016 ------------------------------------------------------------------- Cartesian Forces: Max 0.013611571 RMS 0.004368722 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 = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548565 at pt 71 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06230 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645169 -0.728371 1.441077 2 6 0 -0.644814 0.727616 1.441384 3 6 0 -1.151734 1.399482 0.388046 4 6 0 -2.125639 0.772143 -0.570300 5 6 0 -2.125949 -0.771365 -0.570691 6 6 0 -1.152425 -1.399564 0.387476 7 1 0 -0.097759 -1.231812 2.233933 8 1 0 -0.097160 1.230466 2.234443 9 1 0 -0.980221 2.465646 0.252312 10 1 0 -3.136004 1.125951 -0.261392 11 1 0 -3.136507 -1.124925 -0.262142 12 1 0 -0.981406 -2.465747 0.251292 13 1 0 -1.987088 1.155684 -1.598117 14 1 0 -1.987368 -1.154445 -1.598678 15 6 0 0.704780 -0.674333 -1.076659 16 6 0 0.704919 0.674800 -1.076323 17 6 0 2.378389 -0.000283 0.330662 18 1 0 0.213011 -1.447888 -1.625533 19 1 0 0.213421 1.448716 -1.624938 20 1 0 3.425406 -0.000304 0.002540 21 1 0 2.204257 -0.000549 1.414064 22 8 0 1.722188 1.167334 -0.241941 23 8 0 1.721956 -1.167478 -0.242543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455986 0.000000 3 C 2.427600 1.348292 0.000000 4 C 2.913584 2.498339 1.503487 0.000000 5 C 2.498353 2.913614 2.565317 1.543508 0.000000 6 C 1.348289 2.427608 2.799046 2.565305 1.503485 7 H 1.087075 2.183291 3.382583 3.998982 3.491630 8 H 2.183297 1.087073 2.133044 3.491615 3.999012 9 H 3.424495 2.132402 1.088368 2.203775 3.531043 10 H 3.541350 3.043705 2.105687 1.114200 2.171562 11 H 3.043842 3.541531 3.276386 2.171563 1.114198 12 H 2.132398 3.424496 3.871396 3.531035 2.203761 13 H 3.819307 3.350150 2.168432 1.105761 2.188242 14 H 3.350096 3.819237 3.341841 2.188246 1.105763 15 C 2.857320 3.182358 3.145268 3.218689 2.877228 16 C 3.182598 2.857169 2.473197 2.877081 3.218831 17 C 3.302277 3.302013 3.797947 4.657750 4.657903 18 H 3.264701 3.856768 3.744936 3.392836 2.653508 19 H 3.857114 3.264794 2.432730 2.653528 3.393058 20 H 4.378248 4.377994 4.801898 5.633731 5.633886 21 H 2.941034 2.940778 3.778289 4.825220 4.825359 22 O 3.468519 2.937623 2.951305 3.881979 4.321433 23 O 2.937801 3.468226 3.904488 4.321289 3.882133 6 7 8 9 10 6 C 0.000000 7 H 2.133041 0.000000 8 H 3.382592 2.462279 0.000000 9 H 3.871404 4.286812 2.496860 0.000000 10 H 3.276253 4.584389 3.933788 2.589609 0.000000 11 H 2.105709 3.933930 4.584587 4.219767 2.250876 12 H 1.088366 2.496856 4.286814 4.931393 4.219647 13 H 3.341935 4.894313 4.273867 2.480699 1.762875 14 H 2.168414 4.273817 4.894232 4.188742 2.882343 15 C 2.473633 3.451792 3.903174 3.803269 4.319409 16 C 3.145699 3.903493 3.451561 2.795013 3.952257 17 C 3.798402 3.357143 3.356705 4.167397 5.659280 18 H 2.432890 3.877981 4.708418 4.501761 4.438629 19 H 3.745402 4.708815 3.878004 2.446016 3.630713 20 H 4.802358 4.348381 4.347949 5.054982 6.662598 21 H 3.778682 2.736324 2.735862 4.191978 5.709162 22 O 3.904936 3.898469 3.073514 3.038570 4.858407 23 O 2.951755 3.073831 3.898049 4.554803 5.372145 11 12 13 14 15 11 H 0.000000 12 H 2.589571 0.000000 13 H 2.882217 4.188850 0.000000 14 H 1.762873 2.480697 2.310129 0.000000 15 C 3.952462 2.795683 3.296518 2.784002 0.000000 16 C 4.319544 3.803852 2.783957 3.296574 1.349133 17 C 5.659533 4.168097 4.910584 4.910628 2.288201 18 H 3.630759 2.446454 3.408779 2.220022 1.068404 19 H 4.438790 4.502318 2.220096 3.408901 2.247082 20 H 6.662848 5.055718 5.761380 5.761429 3.003464 21 H 5.709435 4.192575 5.289374 5.289405 2.984312 22 O 5.372316 4.555433 3.949440 4.581724 2.263539 23 O 4.858689 3.039333 4.581667 3.949475 1.404845 16 17 18 19 20 16 C 0.000000 17 C 2.288197 0.000000 18 H 2.247089 3.257471 0.000000 19 H 1.068407 3.257461 2.896604 0.000000 20 H 3.003458 1.097228 3.881444 3.881390 0.000000 21 H 2.984315 1.097306 3.911393 3.911435 1.866442 22 O 1.404855 1.456641 3.321344 2.065970 2.079448 23 O 2.263524 1.456644 2.065964 3.321320 2.079448 21 22 23 21 H 0.000000 22 O 2.082952 0.000000 23 O 2.082951 2.334812 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902937 1.0385644 0.9609840 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9964300336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.312272255300E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=7.66D-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 -0.000490922 -0.000656759 0.000307087 2 6 -0.000492838 0.000655588 0.000309389 3 6 -0.012542017 0.003402411 0.009160009 4 6 -0.002247186 0.000110670 0.001456049 5 6 -0.002243337 -0.000109836 0.001455286 6 6 -0.012530816 -0.003398508 0.009148790 7 1 0.000403187 0.000090382 -0.000191574 8 1 0.000403281 -0.000090755 -0.000191580 9 1 -0.001636444 0.000406411 0.001101243 10 1 -0.000483037 -0.000049572 -0.000929046 11 1 -0.000482169 0.000049873 -0.000928165 12 1 -0.001635905 -0.000406035 0.001100479 13 1 0.000786708 -0.000083135 0.000235711 14 1 0.000786269 0.000082829 0.000235696 15 6 0.012056293 0.000370435 -0.011572236 16 6 0.012062590 -0.000369151 -0.011580326 17 6 0.001596950 -0.000001203 0.000864598 18 1 0.000445995 -0.000063263 -0.000244013 19 1 0.000445645 0.000063280 -0.000243661 20 1 0.000172976 -0.000000239 0.000181021 21 1 0.000018946 0.000000189 0.000047462 22 8 0.002803510 0.000132717 0.000135985 23 8 0.002802319 -0.000136330 0.000141795 ------------------------------------------------------------------- Cartesian Forces: Max 0.012542017 RMS 0.004014187 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002303973 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32013 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645751 -0.729042 1.441458 2 6 0 -0.645398 0.728285 1.441768 3 6 0 -1.165711 1.403065 0.398212 4 6 0 -2.128282 0.772232 -0.568624 5 6 0 -2.128588 -0.771453 -0.569016 6 6 0 -1.166390 -1.403142 0.397629 7 1 0 -0.092726 -1.230775 2.231663 8 1 0 -0.092126 1.229424 2.232174 9 1 0 -1.002547 2.471116 0.267339 10 1 0 -3.142898 1.125589 -0.273700 11 1 0 -3.143390 -1.124559 -0.274440 12 1 0 -1.003725 -2.471212 0.266308 13 1 0 -1.976540 1.154633 -1.595256 14 1 0 -1.976825 -1.153398 -1.595817 15 6 0 0.718236 -0.673894 -1.089449 16 6 0 0.718382 0.674362 -1.089121 17 6 0 2.380203 -0.000284 0.331651 18 1 0 0.219564 -1.448792 -1.629676 19 1 0 0.219970 1.449620 -1.629077 20 1 0 3.427802 -0.000307 0.005153 21 1 0 2.204352 -0.000546 1.414699 22 8 0 1.724677 1.167425 -0.241932 23 8 0 1.724445 -1.167572 -0.242530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457327 0.000000 3 C 2.429939 1.347242 0.000000 4 C 2.914130 2.498510 1.503085 0.000000 5 C 2.498521 2.914158 2.567331 1.543685 0.000000 6 C 1.347240 2.429946 2.806208 2.567320 1.503083 7 H 1.087197 2.183414 3.383778 3.999642 3.492780 8 H 2.183420 1.087195 2.132171 3.492768 3.999669 9 H 3.427370 2.131735 1.088339 2.202798 3.532946 10 H 3.552065 3.055844 2.106592 1.114131 2.171360 11 H 3.055967 3.552233 3.279109 2.171360 1.114129 12 H 2.131731 3.427373 3.879905 3.532940 2.202786 13 H 3.813248 3.343235 2.166351 1.105997 2.187714 14 H 3.343183 3.813180 3.342089 2.187718 1.105999 15 C 2.875586 3.198853 3.174295 3.234996 2.895648 16 C 3.199099 2.875448 2.508579 2.895512 3.235140 17 C 3.304415 3.304155 3.814096 4.661943 4.662091 18 H 3.270883 3.862848 3.763563 3.401641 2.664133 19 H 3.863189 3.270974 2.456049 2.664151 3.401855 20 H 4.380395 4.380144 4.819160 5.638803 5.638954 21 H 2.941855 2.941599 3.789550 4.827263 4.827399 22 O 3.471213 2.940229 2.969790 3.886927 4.325954 23 O 2.940400 3.470920 3.920679 4.325815 3.887076 6 7 8 9 10 6 C 0.000000 7 H 2.132169 0.000000 8 H 3.383786 2.460200 0.000000 9 H 3.879909 4.288396 2.496245 0.000000 10 H 3.278986 4.597047 3.949354 2.585395 0.000000 11 H 2.106612 3.949479 4.597234 4.219669 2.250148 12 H 1.088337 2.496241 4.288397 4.942328 4.219555 13 H 3.342177 4.887150 4.266829 2.480131 1.762880 14 H 2.166334 4.266780 4.887069 4.190187 2.881232 15 C 2.508988 3.463749 3.913117 3.833151 4.337274 16 C 3.174715 3.913444 3.463526 2.833708 3.972153 17 C 3.814536 3.352541 3.352101 4.189863 5.669099 18 H 2.456200 3.880076 4.709977 4.523041 4.446601 19 H 3.764012 4.710372 3.880096 2.476771 3.640182 20 H 4.819604 4.343444 4.343011 5.079829 6.672293 21 H 3.789935 2.730834 2.730366 4.208295 5.719436 22 O 3.921112 3.895252 3.070149 3.065407 4.867859 23 O 2.970222 3.070461 3.894827 4.575642 5.380575 11 12 13 14 15 11 H 0.000000 12 H 2.585353 0.000000 13 H 2.881113 4.190291 0.000000 14 H 1.762879 2.480135 2.308031 0.000000 15 C 3.972341 2.834357 3.295629 2.783826 0.000000 16 C 4.337408 3.833729 2.783781 3.295693 1.348256 17 C 5.669340 4.190551 4.901838 4.901887 2.288101 18 H 3.640227 2.477203 3.406153 2.216423 1.068170 19 H 4.446755 4.523587 2.216487 3.406276 2.246949 20 H 6.672531 5.080551 5.753443 5.753495 2.998936 21 H 5.719697 4.208889 5.279595 5.279631 2.988761 22 O 5.380736 4.576261 3.940896 4.573876 2.263109 23 O 4.868129 3.066154 4.573816 3.940937 1.404794 16 17 18 19 20 16 C 0.000000 17 C 2.288097 0.000000 18 H 2.246954 3.257812 0.000000 19 H 1.068173 3.257803 2.898413 0.000000 20 H 2.998928 1.097298 3.881180 3.881132 0.000000 21 H 2.988766 1.097232 3.912162 3.912202 1.866454 22 O 1.404802 1.456796 3.322016 2.065902 2.079731 23 O 2.263095 1.456799 2.065895 3.321995 2.079731 21 22 23 21 H 0.000000 22 O 2.082947 0.000000 23 O 2.082947 2.334997 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829590 1.0324544 0.9565190 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5365507489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.337481317536E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=3.42D-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 -0.000518477 -0.000483446 0.000340019 2 6 -0.000520610 0.000482350 0.000342016 3 6 -0.011481845 0.002768341 0.008312802 4 6 -0.002333533 0.000085147 0.001410479 5 6 -0.002329988 -0.000084270 0.001409748 6 6 -0.011472265 -0.002765170 0.008303408 7 1 0.000313509 0.000067638 -0.000154844 8 1 0.000313494 -0.000067929 -0.000154815 9 1 -0.001593536 0.000353835 0.001076486 10 1 -0.000441844 -0.000026850 -0.000869224 11 1 -0.000441102 0.000027138 -0.000868504 12 1 -0.001592937 -0.000353465 0.001075722 13 1 0.000728529 -0.000084590 0.000240706 14 1 0.000728199 0.000084322 0.000240680 15 6 0.011082201 0.000250852 -0.010408500 16 6 0.011086810 -0.000249663 -0.010414611 17 6 0.001518407 -0.000001033 0.000831991 18 1 0.000520469 -0.000043112 -0.000346251 19 1 0.000520188 0.000043140 -0.000345975 20 1 0.000171287 -0.000000237 0.000196261 21 1 -0.000004034 0.000000173 0.000042604 22 8 0.002874376 0.000055872 -0.000132890 23 8 0.002872700 -0.000059044 -0.000127306 ------------------------------------------------------------------- Cartesian Forces: Max 0.011481845 RMS 0.003665277 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271431 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57798 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646429 -0.729573 1.441920 2 6 0 -0.646079 0.728815 1.442232 3 6 0 -1.179646 1.406217 0.408248 4 6 0 -2.131240 0.772296 -0.566864 5 6 0 -2.131541 -0.771516 -0.567256 6 6 0 -1.180314 -1.406290 0.407655 7 1 0 -0.088498 -1.229944 2.229683 8 1 0 -0.087898 1.228589 2.230195 9 1 0 -1.026016 2.476364 0.283179 10 1 0 -3.149813 1.125492 -0.286146 11 1 0 -3.150294 -1.124458 -0.286876 12 1 0 -1.027185 -2.476455 0.282137 13 1 0 -1.965965 1.153507 -1.592116 14 1 0 -1.966255 -1.152275 -1.592676 15 6 0 0.731697 -0.673562 -1.101963 16 6 0 0.731848 0.674033 -1.101642 17 6 0 2.382077 -0.000285 0.332688 18 1 0 0.227646 -1.449435 -1.635384 19 1 0 0.228047 1.450263 -1.634781 20 1 0 3.430381 -0.000311 0.008230 21 1 0 2.204095 -0.000544 1.415318 22 8 0 1.727452 1.167461 -0.242170 23 8 0 1.727217 -1.167612 -0.242762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458389 0.000000 3 C 2.431953 1.346361 0.000000 4 C 2.914701 2.498811 1.502741 0.000000 5 C 2.498821 2.914727 2.569092 1.543812 0.000000 6 C 1.346359 2.431960 2.812507 2.569082 1.502739 7 H 1.087303 2.183510 3.384903 4.000304 3.493859 8 H 2.183514 1.087302 2.131421 3.493849 4.000329 9 H 3.429985 2.131122 1.088329 2.201804 3.534706 10 H 3.562922 3.068114 2.107735 1.114021 2.171299 11 H 3.068225 3.563078 3.281915 2.171299 1.114019 12 H 2.131118 3.429988 3.887710 3.534702 2.201792 13 H 3.806907 3.336125 2.164166 1.106246 2.187114 14 H 3.336074 3.806840 3.341906 2.187118 1.106248 15 C 2.893737 3.215254 3.203038 3.251653 2.914385 16 C 3.215504 2.893610 2.543554 2.914260 3.251796 17 C 3.306676 3.306419 3.830121 4.666487 4.666631 18 H 3.279026 3.870386 3.783074 3.412061 2.676983 19 H 3.870722 3.279114 2.481433 2.676999 3.412268 20 H 4.382656 4.382410 4.836392 5.644403 5.644548 21 H 2.942394 2.942139 3.800378 4.829229 4.829363 22 O 3.474221 2.943343 2.988522 3.892439 4.330952 23 O 2.943506 3.473928 3.936783 4.330816 3.892583 6 7 8 9 10 6 C 0.000000 7 H 2.131419 0.000000 8 H 3.384910 2.458533 0.000000 9 H 3.887712 4.290050 2.495571 0.000000 10 H 3.281800 4.609677 3.964583 2.580601 0.000000 11 H 2.107753 3.964693 4.609853 4.219412 2.249951 12 H 1.088327 2.495567 4.290051 4.952819 4.219303 13 H 3.341990 4.879741 4.259440 2.479957 1.762906 14 H 2.164151 4.259393 4.879660 4.191647 2.880288 15 C 2.543938 3.475938 3.923416 3.863963 4.355259 16 C 3.203448 3.923750 3.475723 2.873363 3.992010 17 C 3.830548 3.348789 3.348350 4.213234 5.679097 18 H 2.481576 3.884181 4.713182 4.545816 4.456223 19 H 3.783507 4.713575 3.884199 2.510802 3.651607 20 H 4.836820 4.339281 4.338850 5.105780 6.682294 21 H 3.800754 2.725912 2.725441 4.224977 5.729509 22 O 3.937203 3.892978 3.067869 3.093671 4.877644 23 O 2.988937 3.068174 3.892549 4.597332 5.389400 11 12 13 14 15 11 H 0.000000 12 H 2.580555 0.000000 13 H 2.880176 4.191749 0.000000 14 H 1.762905 2.479965 2.305783 0.000000 15 C 3.992183 2.873990 3.294816 2.783686 0.000000 16 C 4.355391 3.864532 2.783641 3.294886 1.347595 17 C 5.679327 4.213910 4.893013 4.893066 2.288073 18 H 3.651652 2.511227 3.404278 2.214346 1.067981 19 H 4.456369 4.546350 2.214402 3.404401 2.246819 20 H 6.682520 5.106487 5.745690 5.745747 2.994778 21 H 5.729758 4.225566 5.269336 5.269377 2.992927 22 O 5.389554 4.597939 3.932414 4.566017 2.262773 23 O 4.877901 3.094401 4.565955 3.932459 1.404767 16 17 18 19 20 16 C 0.000000 17 C 2.288070 0.000000 18 H 2.246823 3.258054 0.000000 19 H 1.067983 3.258047 2.899698 0.000000 20 H 2.994768 1.097367 3.880585 3.880541 0.000000 21 H 2.992934 1.097162 3.913109 3.913146 1.866460 22 O 1.404774 1.456924 3.322440 2.065807 2.079991 23 O 2.262761 1.456927 2.065801 3.322423 2.079990 21 22 23 21 H 0.000000 22 O 2.082953 0.000000 23 O 2.082952 2.335073 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758985 1.0261804 0.9519678 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0712400748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.360577373579E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=1.47D-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 -0.000565819 -0.000356742 0.000362781 2 6 -0.000568077 0.000355758 0.000364526 3 6 -0.010458411 0.002210596 0.007505785 4 6 -0.002364371 0.000061895 0.001345370 5 6 -0.002361174 -0.000061027 0.001344684 6 6 -0.010450251 -0.002208043 0.007497974 7 1 0.000237312 0.000049035 -0.000123047 8 1 0.000237206 -0.000049255 -0.000122984 9 1 -0.001519125 0.000297247 0.001029224 10 1 -0.000399084 -0.000010475 -0.000798676 11 1 -0.000398460 0.000010742 -0.000798108 12 1 -0.001518500 -0.000296900 0.001028488 13 1 0.000661157 -0.000082138 0.000242189 14 1 0.000660926 0.000081908 0.000242153 15 6 0.010133200 0.000170552 -0.009291451 16 6 0.010136462 -0.000169509 -0.009295895 17 6 0.001427981 -0.000000894 0.000797195 18 1 0.000563055 -0.000029260 -0.000409458 19 1 0.000562820 0.000029297 -0.000409227 20 1 0.000167927 -0.000000229 0.000210657 21 1 -0.000028372 0.000000157 0.000037262 22 8 0.002922816 0.000001795 -0.000382368 23 8 0.002920783 -0.000004510 -0.000377074 ------------------------------------------------------------------- Cartesian Forces: Max 0.010458411 RMS 0.003331501 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387290 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83583 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647247 -0.729995 1.442463 2 6 0 -0.646900 0.729235 1.442777 3 6 0 -1.193547 1.408952 0.418162 4 6 0 -2.134498 0.772335 -0.565027 5 6 0 -2.134795 -0.771554 -0.565420 6 6 0 -1.194204 -1.409022 0.417559 7 1 0 -0.085028 -1.229297 2.227979 8 1 0 -0.084431 1.227939 2.228493 9 1 0 -1.050334 2.481291 0.299627 10 1 0 -3.156717 1.125611 -0.298584 11 1 0 -3.157187 -1.124572 -0.299306 12 1 0 -1.051493 -2.481377 0.298573 13 1 0 -1.955510 1.152348 -1.588696 14 1 0 -1.955803 -1.151119 -1.589257 15 6 0 0.745167 -0.673310 -1.114189 16 6 0 0.745322 0.673782 -1.113873 17 6 0 2.384003 -0.000287 0.333778 18 1 0 0.237045 -1.449883 -1.642396 19 1 0 0.237442 1.450713 -1.641789 20 1 0 3.433151 -0.000315 0.011835 21 1 0 2.203408 -0.000542 1.415911 22 8 0 1.730538 1.167456 -0.242679 23 8 0 1.730301 -1.167609 -0.243266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459230 0.000000 3 C 2.433666 1.345613 0.000000 4 C 2.915292 2.499216 1.502442 0.000000 5 C 2.499225 2.915315 2.570601 1.543889 0.000000 6 C 1.345611 2.433672 2.817974 2.570593 1.502440 7 H 1.087395 2.183596 3.385943 4.000967 3.494875 8 H 2.183600 1.087394 2.130775 3.494868 4.000989 9 H 3.432333 2.130552 1.088334 2.200811 3.536292 10 H 3.573788 3.080363 2.109039 1.113880 2.171350 11 H 3.080463 3.573934 3.284721 2.171350 1.113878 12 H 2.130549 3.432336 3.894758 3.536290 2.200800 13 H 3.800355 3.328861 2.161924 1.106501 2.186466 14 H 3.328812 3.800288 3.341366 2.186471 1.106503 15 C 2.911787 3.231573 3.231490 3.268630 2.933425 16 C 3.231825 2.911669 2.578143 2.933310 3.268772 17 C 3.309099 3.308845 3.846028 4.671364 4.671503 18 H 3.288855 3.879202 3.803345 3.423915 2.691771 19 H 3.879533 3.288943 2.508560 2.691786 3.424113 20 H 4.385064 4.384822 4.853604 5.650528 5.650669 21 H 2.942625 2.942372 3.810706 4.831033 4.831164 22 O 3.477626 2.947034 3.007541 3.898529 4.336441 23 O 2.947189 3.477333 3.952852 4.336309 3.898668 6 7 8 9 10 6 C 0.000000 7 H 2.130773 0.000000 8 H 3.385948 2.457236 0.000000 9 H 3.894758 4.291715 2.494871 0.000000 10 H 3.284613 4.622163 3.979388 2.575378 0.000000 11 H 2.109055 3.979485 4.622327 4.218981 2.250184 12 H 1.088333 2.494868 4.291716 4.962668 4.218878 13 H 3.341446 4.872160 4.251774 2.480161 1.762953 14 H 2.161910 4.251729 4.872080 4.193108 2.879502 15 C 2.578505 3.488328 3.934018 3.895409 4.373332 16 C 3.231891 3.934356 3.488121 2.913667 4.011827 17 C 3.846442 3.345829 3.345391 4.237224 5.689209 18 H 2.508697 3.890012 4.717823 4.569784 4.467283 19 H 3.803763 4.718214 3.890027 2.547461 3.664725 20 H 4.854018 4.335813 4.335385 5.132527 6.692566 21 H 3.811075 2.721439 2.720967 4.241748 5.739221 22 O 3.953260 3.891638 3.066669 3.123061 4.887754 23 O 3.007940 3.066965 3.891206 4.619646 5.398598 11 12 13 14 15 11 H 0.000000 12 H 2.575330 0.000000 13 H 2.879396 4.193207 0.000000 14 H 1.762952 2.480174 2.303466 0.000000 15 C 4.011987 2.914274 3.294213 2.783744 0.000000 16 C 4.373462 3.895969 2.783698 3.294287 1.347092 17 C 5.689429 4.237886 4.884244 4.884300 2.288089 18 H 3.664768 2.547876 3.403202 2.213744 1.067828 19 H 4.467422 4.570305 2.213793 3.403323 2.246691 20 H 6.692782 5.133218 5.738293 5.738351 2.991005 21 H 5.739460 4.242331 5.258652 5.258698 2.996747 22 O 5.398746 4.620241 3.924148 4.558307 2.262499 23 O 4.887999 3.123773 4.558243 3.924197 1.404751 16 17 18 19 20 16 C 0.000000 17 C 2.288086 0.000000 18 H 2.246694 3.258224 0.000000 19 H 1.067829 3.258219 2.900596 0.000000 20 H 2.990995 1.097434 3.879797 3.879756 0.000000 21 H 2.996754 1.097100 3.914131 3.914166 1.866467 22 O 1.404758 1.457031 3.322678 2.065691 2.080230 23 O 2.262489 1.457033 2.065686 3.322665 2.080229 21 22 23 21 H 0.000000 22 O 2.082966 0.000000 23 O 2.082966 2.335064 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691221 1.0197493 0.9473256 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6016443030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= -0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381628075676E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000630209 -0.000264235 0.000380615 2 6 -0.000632510 0.000263388 0.000382161 3 6 -0.009484810 0.001734918 0.006746392 4 6 -0.002352768 0.000043007 0.001271187 5 6 -0.002349928 -0.000042188 0.001270540 6 6 -0.009477875 -0.001732869 0.006739929 7 1 0.000173655 0.000034475 -0.000096106 8 1 0.000173479 -0.000034635 -0.000096013 9 1 -0.001422431 0.000241059 0.000966110 10 1 -0.000357389 0.000000274 -0.000722365 11 1 -0.000356866 -0.000000033 -0.000721930 12 1 -0.001421808 -0.000240750 0.000965423 13 1 0.000589006 -0.000076928 0.000240478 14 1 0.000588861 0.000076731 0.000240437 15 6 0.009224660 0.000116246 -0.008244525 16 6 0.009226885 -0.000115370 -0.008247637 17 6 0.001330626 -0.000000780 0.000762047 18 1 0.000581099 -0.000019875 -0.000442352 19 1 0.000580892 0.000019917 -0.000442147 20 1 0.000163213 -0.000000222 0.000223945 21 1 -0.000052715 0.000000144 0.000031643 22 8 0.002954600 -0.000032066 -0.000606388 23 8 0.002952333 0.000029789 -0.000601445 ------------------------------------------------------------------- Cartesian Forces: Max 0.009484810 RMS 0.003017867 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593204 at pt 71 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09368 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648254 -0.730329 1.443095 2 6 0 -0.647911 0.729568 1.443412 3 6 0 -1.207416 1.411296 0.427956 4 6 0 -2.138046 0.772352 -0.563116 5 6 0 -2.138340 -0.771570 -0.563511 6 6 0 -1.208064 -1.411363 0.427344 7 1 0 -0.082276 -1.228807 2.226538 8 1 0 -0.081682 1.227447 2.227053 9 1 0 -1.075228 2.485825 0.316493 10 1 0 -3.163596 1.125896 -0.310883 11 1 0 -3.164057 -1.124852 -0.311599 12 1 0 -1.076376 -2.485906 0.315427 13 1 0 -1.945309 1.151188 -1.585001 14 1 0 -1.945604 -1.149962 -1.585562 15 6 0 0.758652 -0.673116 -1.126120 16 6 0 0.758809 0.673589 -1.125808 17 6 0 2.385973 -0.000288 0.334926 18 1 0 0.247583 -1.450189 -1.650487 19 1 0 0.247977 1.451020 -1.649876 20 1 0 3.436118 -0.000319 0.016036 21 1 0 2.202213 -0.000539 1.416471 22 8 0 1.733967 1.167420 -0.243482 23 8 0 1.733728 -1.167575 -0.244063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459897 0.000000 3 C 2.435103 1.344972 0.000000 4 C 2.915890 2.499698 1.502180 0.000000 5 C 2.499705 2.915910 2.571873 1.543923 0.000000 6 C 1.344971 2.435108 2.822659 2.571865 1.502179 7 H 1.087472 2.183681 3.386884 4.001625 3.495831 8 H 2.183685 1.087471 2.130218 3.495825 4.001645 9 H 3.434412 2.130020 1.088352 2.199837 3.537688 10 H 3.584543 3.092458 2.110444 1.113717 2.171485 11 H 3.092549 3.584679 3.287465 2.171484 1.113716 12 H 2.130018 3.434414 3.901027 3.537687 2.199828 13 H 3.793656 3.321489 2.159661 1.106758 2.185795 14 H 3.321441 3.793589 3.340541 2.185800 1.106759 15 C 2.929766 3.247835 3.259655 3.285911 2.952759 16 C 3.248088 2.929656 2.612362 2.952651 3.286052 17 C 3.311727 3.311477 3.861822 4.676559 4.676694 18 H 3.300148 3.889146 3.824270 3.437047 2.708260 19 H 3.889471 3.300233 2.537151 2.708273 3.437238 20 H 4.387654 4.387417 4.870805 5.657185 5.657321 21 H 2.942527 2.942276 3.820473 4.832596 4.832724 22 O 3.481518 2.951384 3.026886 3.905219 4.342449 23 O 2.951530 3.481224 3.968943 4.342320 3.905352 6 7 8 9 10 6 C 0.000000 7 H 2.130217 0.000000 8 H 3.386888 2.456255 0.000000 9 H 3.901027 4.293334 2.494171 0.000000 10 H 3.287364 4.634400 3.993698 2.569881 0.000000 11 H 2.110458 3.993785 4.634555 4.218376 2.250747 12 H 1.088351 2.494168 4.293334 4.971731 4.218277 13 H 3.340618 4.864473 4.243899 2.480721 1.763020 14 H 2.159649 4.243856 4.864392 4.194558 2.878860 15 C 2.612705 3.500895 3.944880 3.927233 4.391478 16 C 3.260045 3.945220 3.500695 2.954340 4.031618 17 C 3.862224 3.343607 3.343172 4.261573 5.699392 18 H 2.537281 3.897324 4.723713 4.594676 4.479608 19 H 3.824674 4.724100 3.897338 2.586175 3.679326 20 H 4.871205 4.332966 4.332542 5.159789 6.703092 21 H 3.820836 2.717304 2.716831 4.258354 5.748435 22 O 3.969341 3.891226 3.066550 3.153306 4.898203 23 O 3.027269 3.066837 3.890792 4.642390 5.408165 11 12 13 14 15 11 H 0.000000 12 H 2.569833 0.000000 13 H 2.878759 4.194654 0.000000 14 H 1.763020 2.480738 2.301150 0.000000 15 C 4.031768 2.954927 3.293943 2.784146 0.000000 16 C 4.391606 3.927782 2.784101 3.294019 1.346705 17 C 5.699602 4.262222 4.875656 4.875714 2.288127 18 H 3.679368 2.586579 3.402973 2.214593 1.067705 19 H 4.479740 4.595183 2.214636 3.403093 2.246567 20 H 6.703299 5.160463 5.731408 5.731468 2.987641 21 H 5.748665 4.258931 5.247595 5.247643 3.000166 22 O 5.408307 4.642972 3.916250 4.550899 2.262269 23 O 4.898436 3.153998 4.550834 3.916301 1.404737 16 17 18 19 20 16 C 0.000000 17 C 2.288125 0.000000 18 H 2.246569 3.258341 0.000000 19 H 1.067706 3.258337 2.901209 0.000000 20 H 2.987631 1.097495 3.878940 3.878903 0.000000 21 H 3.000174 1.097045 3.915136 3.915169 1.866478 22 O 1.404742 1.457123 3.322781 2.065561 2.080451 23 O 2.262261 1.457125 2.065556 3.322770 2.080450 21 22 23 21 H 0.000000 22 O 2.082985 0.000000 23 O 2.082985 2.334995 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626294 1.0131643 0.9425836 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1282518413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.400730010580E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.23D-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 -0.000708039 -0.000196694 0.000396562 2 6 -0.000710314 0.000196001 0.000397950 3 6 -0.008566432 0.001339400 0.006037050 4 6 -0.002310023 0.000029094 0.001195816 5 6 -0.002307525 -0.000028352 0.001195201 6 6 -0.008560542 -0.001337756 0.006031711 7 1 0.000120830 0.000023509 -0.000073432 8 1 0.000120605 -0.000023621 -0.000073312 9 1 -0.001311460 0.000188464 0.000892712 10 1 -0.000318277 0.000006620 -0.000643973 11 1 -0.000317840 -0.000006408 -0.000643652 12 1 -0.001310859 -0.000188199 0.000892085 13 1 0.000515525 -0.000070092 0.000235921 14 1 0.000515448 0.000069924 0.000235877 15 6 0.008365807 0.000079244 -0.007279782 16 6 0.008367263 -0.000078533 -0.007281874 17 6 0.001230403 -0.000000691 0.000727620 18 1 0.000580914 -0.000013515 -0.000452762 19 1 0.000580723 0.000013560 -0.000452571 20 1 0.000157360 -0.000000211 0.000235818 21 1 -0.000075955 0.000000130 0.000025865 22 8 0.002972389 -0.000049814 -0.000801690 23 8 0.002970001 0.000047940 -0.000797142 ------------------------------------------------------------------- Cartesian Forces: Max 0.008566432 RMS 0.002726705 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002846081 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35154 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649506 -0.730592 1.443827 2 6 0 -0.649166 0.729830 1.444146 3 6 0 -1.221249 1.413278 0.437623 4 6 0 -2.141882 0.772351 -0.561127 5 6 0 -2.142171 -0.771568 -0.561522 6 6 0 -1.221887 -1.413343 0.437003 7 1 0 -0.080216 -1.228449 2.225352 8 1 0 -0.079627 1.227087 2.225870 9 1 0 -1.100441 2.489919 0.333599 10 1 0 -3.170447 1.126300 -0.322918 11 1 0 -3.170899 -1.125252 -0.323629 12 1 0 -1.101577 -2.489994 0.332521 13 1 0 -1.935489 1.150054 -1.581035 14 1 0 -1.935785 -1.148831 -1.581596 15 6 0 0.772156 -0.672966 -1.137755 16 6 0 0.772315 0.673440 -1.137446 17 6 0 2.387982 -0.000289 0.336140 18 1 0 0.259114 -1.450390 -1.659465 19 1 0 0.259504 1.451222 -1.658851 20 1 0 3.439287 -0.000323 0.020903 21 1 0 2.200437 -0.000537 1.416988 22 8 0 1.737775 1.167365 -0.244600 23 8 0 1.737532 -1.167522 -0.245176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460422 0.000000 3 C 2.436292 1.344421 0.000000 4 C 2.916481 2.500225 1.501950 0.000000 5 C 2.500231 2.916498 2.572925 1.543919 0.000000 6 C 1.344420 2.436296 2.826622 2.572919 1.501948 7 H 1.087535 2.183769 3.387721 4.002265 3.496722 8 H 2.183772 1.087535 2.129741 3.496717 4.002282 9 H 3.436225 2.129525 1.088380 2.198903 3.538890 10 H 3.595077 3.104281 2.111907 1.113539 2.171678 11 H 3.104365 3.595204 3.290103 2.171676 1.113538 12 H 2.129523 3.436227 3.906521 3.538889 2.198895 13 H 3.786869 3.314051 2.157407 1.107010 2.185122 14 H 3.314004 3.786802 3.339493 2.185126 1.107012 15 C 2.947713 3.264078 3.287536 3.303492 2.972384 16 C 3.264330 2.947610 2.646224 2.972284 3.303629 17 C 3.314611 3.314366 3.877502 4.682064 4.682196 18 H 3.312721 3.900094 3.845758 3.451334 2.726252 19 H 3.900413 3.312804 2.566958 2.726264 3.451517 20 H 4.390471 4.390238 4.887997 5.664382 5.664513 21 H 2.942087 2.941838 3.829617 4.833842 4.833967 22 O 3.485991 2.956482 3.046592 3.912539 4.349009 23 O 2.956618 3.485697 3.985114 4.348883 3.912666 6 7 8 9 10 6 C 0.000000 7 H 2.129740 0.000000 8 H 3.387724 2.455536 0.000000 9 H 3.906520 4.294863 2.493490 0.000000 10 H 3.290007 4.646294 4.007449 2.564254 0.000000 11 H 2.111919 4.007527 4.646440 4.217607 2.251551 12 H 1.088379 2.493489 4.294863 4.979914 4.217512 13 H 3.339567 4.856737 4.235881 2.481606 1.763107 14 H 2.157396 4.235838 4.856656 4.195983 2.878347 15 C 2.646550 3.513629 3.955972 3.959210 4.409698 16 C 3.287917 3.956311 3.513435 2.995127 4.051408 17 C 3.877893 3.342080 3.341651 4.286051 5.709614 18 H 2.567083 3.905919 4.730693 4.620252 4.493059 19 H 3.846148 4.731075 3.905932 2.626442 3.695248 20 H 4.888385 4.330680 4.330262 5.187312 6.713872 21 H 3.829974 2.713411 2.712940 4.274564 5.757033 22 O 3.985503 3.891744 3.067530 3.184169 4.909018 23 O 3.046959 3.067805 3.891310 4.665399 5.418111 11 12 13 14 15 11 H 0.000000 12 H 2.564205 0.000000 13 H 2.878251 4.196076 0.000000 14 H 1.763107 2.481625 2.298885 0.000000 15 C 4.051548 2.995693 3.294122 2.785028 0.000000 16 C 4.409822 3.959746 2.784984 3.294199 1.346406 17 C 5.709816 4.286685 4.867366 4.867424 2.288177 18 H 3.695289 2.626836 3.403637 2.216886 1.067605 19 H 4.493184 4.620745 2.216924 3.403753 2.246447 20 H 6.714069 5.187969 5.725189 5.725248 2.984716 21 H 5.757255 4.275134 5.236209 5.236260 3.003143 22 O 5.418248 4.665969 3.908865 4.543937 2.262071 23 O 4.909240 3.184840 4.543871 3.908916 1.404719 16 17 18 19 20 16 C 0.000000 17 C 2.288175 0.000000 18 H 2.246449 3.258422 0.000000 19 H 1.067606 3.258418 2.901612 0.000000 20 H 2.984706 1.097550 3.878122 3.878089 0.000000 21 H 3.003151 1.096999 3.916041 3.916071 1.866495 22 O 1.404724 1.457204 3.322788 2.065421 2.080656 23 O 2.262064 1.457205 2.065417 3.322779 2.080654 21 22 23 21 H 0.000000 22 O 2.083009 0.000000 23 O 2.083009 2.334887 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8564129 1.0064256 0.9377311 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6510868743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.417997790664E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 -0.000794912 -0.000147340 0.000412485 2 6 -0.000797103 0.000146807 0.000413750 3 6 -0.007704878 0.001017784 0.005377605 4 6 -0.002245343 0.000019734 0.001124337 5 6 -0.002243159 -0.000019087 0.001123749 6 6 -0.007699869 -0.001016462 0.005373192 7 1 0.000076916 0.000015582 -0.000054213 8 1 0.000076661 -0.000015656 -0.000054074 9 1 -0.001192811 0.000141529 0.000813480 10 1 -0.000282591 0.000009841 -0.000566128 11 1 -0.000282225 -0.000009661 -0.000565901 12 1 -0.001192244 -0.000141310 0.000812921 13 1 0.000443245 -0.000062577 0.000228864 14 1 0.000443221 0.000062436 0.000228820 15 6 0.007562056 0.000053904 -0.006402177 16 6 0.007562953 -0.000053343 -0.006403519 17 6 0.001130535 -0.000000618 0.000694296 18 1 0.000567581 -0.000009157 -0.000447085 19 1 0.000567402 0.000009202 -0.000446906 20 1 0.000150506 -0.000000200 0.000245948 21 1 -0.000097224 0.000000117 0.000019969 22 8 0.002976848 -0.000055887 -0.000966766 23 8 0.002974434 0.000054364 -0.000962646 ------------------------------------------------------------------- Cartesian Forces: Max 0.007704878 RMS 0.002458793 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114379 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60939 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651060 -0.730799 1.444675 2 6 0 -0.650725 0.730036 1.444995 3 6 0 -1.235032 1.414934 0.447152 4 6 0 -2.146004 0.772336 -0.559046 5 6 0 -2.146290 -0.771552 -0.559442 6 6 0 -1.235661 -1.414996 0.446524 7 1 0 -0.078841 -1.228195 2.224423 8 1 0 -0.078259 1.226831 2.224945 9 1 0 -1.125734 2.493548 0.350776 10 1 0 -3.177278 1.126787 -0.334569 11 1 0 -3.177722 -1.125735 -0.335276 12 1 0 -1.126859 -2.493619 0.349686 13 1 0 -1.926170 1.148964 -1.576808 14 1 0 -1.926466 -1.147743 -1.577370 15 6 0 0.785682 -0.672850 -1.149098 16 6 0 0.785842 0.673324 -1.148791 17 6 0 2.390026 -0.000290 0.337425 18 1 0 0.271512 -1.450515 -1.669169 19 1 0 0.271898 1.451347 -1.668550 20 1 0 3.442665 -0.000327 0.026504 21 1 0 2.198014 -0.000534 1.417453 22 8 0 1.741997 1.167301 -0.246053 23 8 0 1.741751 -1.167460 -0.246624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460835 0.000000 3 C 2.437261 1.343946 0.000000 4 C 2.917047 2.500766 1.501744 0.000000 5 C 2.500771 2.917062 2.573780 1.543888 0.000000 6 C 1.343945 2.437265 2.829930 2.573775 1.501743 7 H 1.087587 2.183856 3.388451 4.002872 3.497538 8 H 2.183859 1.087586 2.129332 3.497534 4.002886 9 H 3.437782 2.129067 1.088413 2.198022 3.539902 10 H 3.605289 3.115723 2.113394 1.113351 2.171911 11 H 3.115801 3.605408 3.292603 2.171909 1.113350 12 H 2.129065 3.437784 3.911264 3.539903 2.198015 13 H 3.780049 3.306593 2.155186 1.107256 2.184460 14 H 3.306547 3.779982 3.338275 2.184464 1.107257 15 C 2.965677 3.280346 3.315137 3.321371 2.992305 16 C 3.280596 2.965580 2.679729 2.992210 3.321505 17 C 3.317808 3.317567 3.893064 4.687876 4.688003 18 H 3.326432 3.911948 3.867723 3.466673 2.745587 19 H 3.912260 3.326513 2.597761 2.745597 3.466847 20 H 4.393561 4.393334 4.905176 5.672133 5.672260 21 H 2.941302 2.941055 3.838078 4.834705 4.834828 22 O 3.491141 2.962425 3.066685 3.920524 4.356160 23 O 2.962551 3.490846 4.001414 4.356036 3.920645 6 7 8 9 10 6 C 0.000000 7 H 2.129331 0.000000 8 H 3.388453 2.455026 0.000000 9 H 3.911262 4.296267 2.492847 0.000000 10 H 3.292513 4.657756 4.020577 2.558626 0.000000 11 H 2.113405 4.020649 4.657894 4.216697 2.252523 12 H 1.088413 2.492845 4.296267 4.987167 4.216605 13 H 3.338348 4.849007 4.227785 2.482778 1.763213 14 H 2.155176 4.227744 4.848925 4.197371 2.877946 15 C 2.680041 3.526535 3.967284 3.991141 4.428001 16 C 3.315507 3.967622 3.526348 3.035793 4.071229 17 C 3.893444 3.341230 3.340807 4.310450 5.719856 18 H 2.597882 3.915639 4.738633 4.646300 4.507526 19 H 3.868100 4.739009 3.915651 2.667816 3.712366 20 H 4.905552 4.328916 4.328506 5.214867 6.724909 21 H 3.838429 2.709691 2.709223 4.290169 5.764911 22 O 4.001796 3.893212 3.069643 3.215435 4.920237 23 O 3.067036 3.069905 3.892778 4.688533 5.428457 11 12 13 14 15 11 H 0.000000 12 H 2.558577 0.000000 13 H 2.877853 4.197462 0.000000 14 H 1.763213 2.482800 2.296707 0.000000 15 C 4.071360 3.036341 3.294856 2.786518 0.000000 16 C 4.428121 3.991665 2.786475 3.294933 1.346174 17 C 5.720050 4.311070 4.859488 4.859546 2.288232 18 H 3.712407 2.668199 3.405235 2.220631 1.067524 19 H 4.507643 4.646779 2.220665 3.405347 2.246334 20 H 6.725098 5.215506 5.719778 5.719837 2.982262 21 H 5.765126 4.290732 5.224543 5.224595 3.005641 22 O 5.428591 4.689091 3.902139 4.537560 2.261897 23 O 4.920448 3.216086 4.537494 3.902190 1.404694 16 17 18 19 20 16 C 0.000000 17 C 2.288230 0.000000 18 H 2.246335 3.258477 0.000000 19 H 1.067524 3.258474 2.901862 0.000000 20 H 2.982252 1.097597 3.877443 3.877413 0.000000 21 H 3.005649 1.096964 3.916771 3.916797 1.866519 22 O 1.404699 1.457277 3.322731 2.065277 2.080844 23 O 2.261891 1.457278 2.065274 3.322724 2.080843 21 22 23 21 H 0.000000 22 O 2.083037 0.000000 23 O 2.083038 2.334761 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504610 0.9995327 0.9327563 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1698676685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.433556776572E-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 -0.000885975 -0.000111251 0.000429577 2 6 -0.000888040 0.000110874 0.000430741 3 6 -0.006900180 0.000761569 0.004766844 4 6 -0.002165951 0.000014004 0.001059320 5 6 -0.002164047 -0.000013459 0.001058750 6 6 -0.006895914 -0.000760504 0.004763189 7 1 0.000040167 0.000010083 -0.000037632 8 1 0.000039900 -0.000010129 -0.000037481 9 1 -0.001071679 0.000101370 0.000731867 10 1 -0.000250701 0.000011017 -0.000490678 11 1 -0.000250393 -0.000010869 -0.000490525 12 1 -0.001071154 -0.000101194 0.000731375 13 1 0.000373938 -0.000055055 0.000219618 14 1 0.000373953 0.000054937 0.000219575 15 6 0.006816293 0.000036512 -0.005612204 16 6 0.006816814 -0.000036081 -0.005613035 17 6 0.001033505 -0.000000557 0.000661873 18 1 0.000545044 -0.000006121 -0.000430277 19 1 0.000544876 0.000006163 -0.000430111 20 1 0.000142728 -0.000000189 0.000254000 21 1 -0.000115854 0.000000106 0.000013934 22 8 0.002967510 -0.000054347 -0.001101194 23 8 0.002965159 0.000053122 -0.001097527 ------------------------------------------------------------------- Cartesian Forces: Max 0.006900180 RMS 0.002214022 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374653 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86724 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652980 -0.730960 1.445658 2 6 0 -0.652648 0.730196 1.445981 3 6 0 -1.248741 1.416298 0.456523 4 6 0 -2.150417 0.772311 -0.556859 5 6 0 -2.150699 -0.771526 -0.557257 6 6 0 -1.249363 -1.416358 0.455888 7 1 0 -0.078164 -1.228020 2.223766 8 1 0 -0.077588 1.226656 2.224292 9 1 0 -1.150883 2.496708 0.367861 10 1 0 -3.184101 1.127329 -0.345716 11 1 0 -3.184537 -1.126273 -0.346420 12 1 0 -1.151996 -2.496774 0.366759 13 1 0 -1.917472 1.147927 -1.572334 14 1 0 -1.917768 -1.146709 -1.572896 15 6 0 0.799232 -0.672759 -1.160153 16 6 0 0.799393 0.673234 -1.159847 17 6 0 2.392102 -0.000291 0.338787 18 1 0 0.284666 -1.450582 -1.679458 19 1 0 0.285049 1.451415 -1.678835 20 1 0 3.446254 -0.000332 0.032901 21 1 0 2.194886 -0.000532 1.417854 22 8 0 1.746668 1.167235 -0.247860 23 8 0 1.746418 -1.167396 -0.248425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461156 0.000000 3 C 2.438039 1.343536 0.000000 4 C 2.917570 2.501291 1.501560 0.000000 5 C 2.501295 2.917582 2.574461 1.543837 0.000000 6 C 1.343535 2.438042 2.832657 2.574458 1.501559 7 H 1.087628 2.183940 3.389073 4.003428 3.498268 8 H 2.183942 1.087628 2.128984 3.498264 4.003440 9 H 3.439097 2.128648 1.088450 2.197208 3.540738 10 H 3.615084 3.126683 2.114878 1.113158 2.172169 11 H 3.126755 3.615196 3.294950 2.172168 1.113157 12 H 2.128647 3.439099 3.915297 3.540739 2.197201 13 H 3.773252 3.299167 2.153017 1.107492 2.183821 14 H 3.299121 3.773184 3.336936 2.183825 1.107494 15 C 2.983714 3.296691 3.342453 3.339554 3.012529 16 C 3.296938 2.983623 2.712867 3.012440 3.339685 17 C 3.321379 3.321143 3.908494 4.693994 4.694118 18 H 3.341165 3.924630 3.890084 3.482975 2.766127 19 H 3.924935 3.341243 2.629353 2.766136 3.483141 20 H 4.396978 4.396756 4.922324 5.680451 5.680573 21 H 2.940176 2.939933 3.845794 4.835126 4.835246 22 O 3.497063 2.969312 3.087177 3.929213 4.363942 23 O 2.969428 3.496768 4.017886 4.363820 3.929328 6 7 8 9 10 6 C 0.000000 7 H 2.128983 0.000000 8 H 3.389075 2.454676 0.000000 9 H 3.915295 4.297524 2.492254 0.000000 10 H 3.294864 4.668699 4.033017 2.553109 0.000000 11 H 2.114887 4.033084 4.668830 4.215678 2.253603 12 H 1.088449 2.492253 4.297523 4.993482 4.215589 13 H 3.337007 4.841338 4.219685 2.484195 1.763339 14 H 2.153007 4.219644 4.841256 4.198706 2.877641 15 C 2.713165 3.539639 3.978826 4.022846 4.446410 16 C 3.342813 3.979160 3.539458 3.076122 4.091117 17 C 3.908864 3.341059 3.340643 4.334581 5.730105 18 H 2.629471 3.926364 4.747430 4.672624 4.522924 19 H 3.890448 4.747799 3.926375 2.709890 3.730581 20 H 4.922689 4.327659 4.327257 5.242239 6.736214 21 H 3.846140 2.706100 2.705636 4.304981 5.771980 22 O 4.018260 3.895663 3.072942 3.246908 4.931901 23 O 3.087514 3.073191 3.895229 4.711669 5.439232 11 12 13 14 15 11 H 0.000000 12 H 2.553061 0.000000 13 H 2.877552 4.198795 0.000000 14 H 1.763339 2.484219 2.294636 0.000000 15 C 4.091241 3.076651 3.296251 2.788740 0.000000 16 C 4.446526 4.023357 2.788698 3.296326 1.345993 17 C 5.730292 4.335186 4.852135 4.852194 2.288289 18 H 3.730622 2.710262 3.407806 2.225851 1.067457 19 H 4.523034 4.673088 2.225881 3.407913 2.246226 20 H 6.736395 5.242861 5.715316 5.715373 2.980312 21 H 5.772188 4.305537 5.212646 5.212699 3.007633 22 O 5.439364 4.712215 3.896220 4.531903 2.261745 23 O 4.932100 3.247538 4.531838 3.896269 1.404662 16 17 18 19 20 16 C 0.000000 17 C 2.288288 0.000000 18 H 2.246227 3.258518 0.000000 19 H 1.067457 3.258516 2.901998 0.000000 20 H 2.980304 1.097635 3.876988 3.876961 0.000000 21 H 3.007641 1.096941 3.917260 3.917284 1.866552 22 O 1.404666 1.457346 3.322633 2.065134 2.081017 23 O 2.261740 1.457347 2.065131 3.322627 2.081015 21 22 23 21 H 0.000000 22 O 2.083070 0.000000 23 O 2.083070 2.334631 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447592 0.9924846 0.9276482 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6841390765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.447537977450E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 -0.000976274 -0.000084735 0.000448572 2 6 -0.000978188 0.000084499 0.000449647 3 6 -0.006151949 0.000561373 0.004203340 4 6 -0.002077244 0.000010868 0.001001294 5 6 -0.002075586 -0.000010422 0.001000738 6 6 -0.006148307 -0.000560510 0.004200306 7 1 0.000009207 0.000006432 -0.000023014 8 1 0.000008944 -0.000006456 -0.000022858 9 1 -0.000951998 0.000068361 0.000650504 10 1 -0.000222720 0.000010953 -0.000418922 11 1 -0.000222458 -0.000010836 -0.000418826 12 1 -0.000951517 -0.000068226 0.000650077 13 1 0.000308777 -0.000047923 0.000208491 14 1 0.000308820 0.000047828 0.000208446 15 6 0.006129615 0.000024590 -0.004907504 16 6 0.006129890 -0.000024265 -0.004907982 17 6 0.000941192 -0.000000506 0.000629716 18 1 0.000516300 -0.000003967 -0.000406081 19 1 0.000516148 0.000004007 -0.000405935 20 1 0.000134068 -0.000000177 0.000259653 21 1 -0.000131349 0.000000098 0.000007706 22 8 0.002943423 -0.000048521 -0.001205296 23 8 0.002941207 0.000047536 -0.001202072 ------------------------------------------------------------------- Cartesian Forces: Max 0.006151949 RMS 0.001991755 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003606954 at pt 71 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.12509 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655325 -0.731084 1.446801 2 6 0 -0.654998 0.730320 1.447126 3 6 0 -1.262345 1.417408 0.465709 4 6 0 -2.155129 0.772280 -0.554549 5 6 0 -2.155408 -0.771494 -0.554948 6 6 0 -1.262958 -1.417466 0.465067 7 1 0 -0.078212 -1.227902 2.223407 8 1 0 -0.077643 1.226537 2.223937 9 1 0 -1.175671 2.499408 0.384691 10 1 0 -3.190934 1.127903 -0.356236 11 1 0 -3.191363 -1.126844 -0.356939 12 1 0 -1.176772 -2.499470 0.383577 13 1 0 -1.909517 1.146949 -1.567631 14 1 0 -1.909811 -1.145732 -1.568194 15 6 0 0.812807 -0.672688 -1.170927 16 6 0 0.812969 0.673164 -1.170623 17 6 0 2.394207 -0.000292 0.340231 18 1 0 0.298477 -1.450609 -1.690205 19 1 0 0.298855 1.451443 -1.689578 20 1 0 3.450054 -0.000337 0.040145 21 1 0 2.191006 -0.000529 1.418176 22 8 0 1.751819 1.167174 -0.250032 23 8 0 1.751566 -1.167336 -0.250592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461403 0.000000 3 C 2.438653 1.343183 0.000000 4 C 2.918033 2.501771 1.501393 0.000000 5 C 2.501775 2.918043 2.574994 1.543774 0.000000 6 C 1.343182 2.438655 2.834874 2.574991 1.501392 7 H 1.087661 2.184016 3.389593 4.003918 3.498901 8 H 2.184019 1.087661 2.128689 3.498898 4.003928 9 H 3.440191 2.128273 1.088486 2.196470 3.541413 10 H 3.624373 3.137062 2.116332 1.112963 2.172443 11 H 3.137130 3.624480 3.297131 2.172441 1.112962 12 H 2.128272 3.440192 3.918673 3.541414 2.196465 13 H 3.766537 3.291832 2.150919 1.107717 2.183212 14 H 3.291787 3.766468 3.335515 2.183215 1.107718 15 C 3.001887 3.313169 3.369470 3.358050 3.033067 16 C 3.313413 3.001800 2.745615 3.032982 3.358177 17 C 3.325387 3.325156 3.923772 4.700421 4.700541 18 H 3.356823 3.938072 3.912754 3.500162 2.787751 19 H 3.938370 3.356899 2.661534 2.787757 3.500320 20 H 4.400774 4.400558 4.939413 5.689348 5.689466 21 H 2.938729 2.938489 3.852709 4.835056 4.835175 22 O 3.503850 2.977240 3.108068 3.938644 4.372394 23 O 2.977345 3.503555 4.034556 4.372273 3.938752 6 7 8 9 10 6 C 0.000000 7 H 2.128689 0.000000 8 H 3.389594 2.454440 0.000000 9 H 3.918671 4.298621 2.491725 0.000000 10 H 3.297049 4.679040 4.044700 2.547800 0.000000 11 H 2.116341 4.044763 4.679164 4.214585 2.254747 12 H 1.088485 2.491725 4.298620 4.998878 4.214499 13 H 3.335585 4.833795 4.211661 2.485807 1.763483 14 H 2.150909 4.211621 4.833711 4.199973 2.877418 15 C 2.745901 3.552983 3.990622 4.054157 4.464952 16 C 3.369820 3.990952 3.552809 3.115904 4.111113 17 C 3.924133 3.341592 3.341183 4.358269 5.740356 18 H 2.661649 3.938002 4.757004 4.699036 4.539183 19 H 3.913106 4.757366 3.938012 2.752281 3.749814 20 H 4.939767 4.326918 4.326525 5.269229 6.747797 21 H 3.853050 2.702627 2.702168 4.318830 5.778163 22 O 4.034924 3.899142 3.077496 3.278402 4.944050 23 O 3.108390 3.077731 3.898709 4.734693 5.450467 11 12 13 14 15 11 H 0.000000 12 H 2.547752 0.000000 13 H 2.877332 4.200059 0.000000 14 H 1.763483 2.485832 2.292682 0.000000 15 C 4.111230 3.116415 3.298409 2.791817 0.000000 16 C 4.465063 4.054653 2.791777 3.298481 1.345852 17 C 5.740536 4.358860 4.845424 4.845481 2.288348 18 H 3.749854 2.752643 3.411388 2.232570 1.067401 19 H 4.539285 4.699485 2.232598 3.411489 2.246125 20 H 6.747971 5.269833 5.711935 5.711991 2.978896 21 H 5.778366 4.319378 5.200580 5.200634 3.009100 22 O 5.450595 4.735228 3.891254 4.527098 2.261610 23 O 4.944238 3.279011 4.527034 3.891301 1.404622 16 17 18 19 20 16 C 0.000000 17 C 2.288347 0.000000 18 H 2.246126 3.258554 0.000000 19 H 1.067401 3.258552 2.902051 0.000000 20 H 2.978889 1.097664 3.876834 3.876811 0.000000 21 H 3.009107 1.096931 3.917452 3.917473 1.866594 22 O 1.404625 1.457412 3.322512 2.064996 2.081174 23 O 2.261606 1.457412 2.064993 3.322507 2.081173 21 22 23 21 H 0.000000 22 O 2.083107 0.000000 23 O 2.083107 2.334510 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392917 0.9852814 0.9223970 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1933872610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.460074299996E-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 -0.001061120 -0.000065044 0.000469747 2 6 -0.001062853 0.000064936 0.000470732 3 6 -0.005459751 0.000407770 0.003685810 4 6 -0.001983167 0.000009334 0.000949452 5 6 -0.001981716 -0.000008979 0.000948912 6 6 -0.005456625 -0.000407073 0.003683272 7 1 -0.000016939 0.000004125 -0.000009894 8 1 -0.000017192 -0.000004133 -0.000009741 9 1 -0.000836680 0.000042370 0.000571390 10 1 -0.000198557 0.000010208 -0.000351791 11 1 -0.000198334 -0.000010119 -0.000351738 12 1 -0.000836246 -0.000042268 0.000571023 13 1 0.000248558 -0.000041361 0.000195749 14 1 0.000248618 0.000041283 0.000195708 15 6 0.005501711 0.000016454 -0.004283788 16 6 0.005501843 -0.000016218 -0.004284075 17 6 0.000854965 -0.000000457 0.000596929 18 1 0.000483626 -0.000002412 -0.000377325 19 1 0.000483492 0.000002446 -0.000377199 20 1 0.000124565 -0.000000165 0.000262609 21 1 -0.000143344 0.000000087 0.000001225 22 8 0.002903595 -0.000040884 -0.001279889 23 8 0.002901551 0.000040098 -0.001277118 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501843 RMS 0.001791012 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003792782 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38293 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658156 -0.731178 1.448132 2 6 0 -0.657833 0.730414 1.448461 3 6 0 -1.275801 1.418297 0.474676 4 6 0 -2.160147 0.772247 -0.552100 5 6 0 -2.160422 -0.771460 -0.552500 6 6 0 -1.276406 -1.418354 0.474029 7 1 0 -0.079024 -1.227823 2.223382 8 1 0 -0.078463 1.226458 2.223917 9 1 0 -1.199889 2.501672 0.401103 10 1 0 -3.197797 1.128489 -0.366007 11 1 0 -3.198219 -1.127427 -0.366710 12 1 0 -1.200978 -2.501729 0.399979 13 1 0 -1.902422 1.146031 -1.562727 14 1 0 -1.902714 -1.144816 -1.563291 15 6 0 0.826407 -0.672633 -1.181430 16 6 0 0.826569 0.673110 -1.181126 17 6 0 2.396340 -0.000293 0.341755 18 1 0 0.312846 -1.450606 -1.701295 19 1 0 0.313220 1.451440 -1.700665 20 1 0 3.454060 -0.000342 0.048267 21 1 0 2.186346 -0.000527 1.418400 22 8 0 1.757476 1.167120 -0.252579 23 8 0 1.757219 -1.167284 -0.253134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461592 0.000000 3 C 2.439128 1.342879 0.000000 4 C 2.918423 2.502187 1.501239 0.000000 5 C 2.502190 2.918431 2.575399 1.543706 0.000000 6 C 1.342878 2.439129 2.836651 2.575397 1.501239 7 H 1.087687 2.184082 3.390014 4.004329 3.499429 8 H 2.184084 1.087686 2.128441 3.499426 4.004337 9 H 3.441084 2.127942 1.088520 2.195815 3.541944 10 H 3.633076 3.146772 2.117737 1.112770 2.172725 11 H 3.146837 3.633177 3.299142 2.172723 1.112769 12 H 2.127941 3.441085 3.921452 3.541945 2.195810 13 H 3.759972 3.284660 2.148906 1.107929 2.182635 14 H 3.284615 3.759902 3.334049 2.182638 1.107930 15 C 3.020257 3.329840 3.396167 3.376868 3.053926 16 C 3.330080 3.020175 2.777939 3.053846 3.376991 17 C 3.329897 3.329671 3.938869 4.707162 4.707279 18 H 3.373324 3.952218 3.935639 3.518156 2.810343 19 H 3.952508 3.373398 2.694104 2.810348 3.518306 20 H 4.405005 4.404794 4.956404 5.698830 5.698943 21 H 2.936993 2.936755 3.858773 4.834465 4.834581 22 O 3.511586 2.986297 3.129338 3.948849 4.381549 23 O 2.986392 3.511290 4.051438 4.381429 3.948950 6 7 8 9 10 6 C 0.000000 7 H 2.128441 0.000000 8 H 3.390015 2.454281 0.000000 9 H 3.921450 4.299554 2.491268 0.000000 10 H 3.299063 4.688698 4.055558 2.542779 0.000000 11 H 2.117745 4.055617 4.688816 4.213457 2.255917 12 H 1.088520 2.491268 4.299554 5.003401 4.213372 13 H 3.334118 4.826447 4.203804 2.487558 1.763645 14 H 2.148897 4.203764 4.826363 4.201152 2.877264 15 C 2.778213 3.566622 4.002714 4.084910 4.483656 16 C 3.396507 4.003039 3.566454 3.154936 4.131260 17 C 3.939221 3.342870 3.342470 4.381349 5.750604 18 H 2.694216 3.950480 4.767293 4.725351 4.556242 19 H 3.935978 4.767646 3.950490 2.794622 3.769993 20 H 4.956747 4.326722 4.326339 5.295640 6.759666 21 H 3.859109 2.699288 2.698834 4.331567 5.783406 22 O 4.051799 3.903700 3.083379 3.309734 4.956722 23 O 3.129646 3.083600 3.903270 4.757494 5.462188 11 12 13 14 15 11 H 0.000000 12 H 2.542732 0.000000 13 H 2.877180 4.201237 0.000000 14 H 1.763645 2.487585 2.290847 0.000000 15 C 4.131370 3.155430 3.301429 2.795868 0.000000 16 C 4.483762 4.085394 2.795830 3.301498 1.345742 17 C 5.750778 4.381926 4.839470 4.839525 2.288411 18 H 3.770032 2.794974 3.416012 2.240817 1.067355 19 H 4.556337 4.725786 2.240842 3.416107 2.246030 20 H 6.759833 5.296227 5.709761 5.709814 2.978035 21 H 5.783603 4.332108 5.188423 5.188477 3.010030 22 O 5.462315 4.758018 3.887388 4.523274 2.261492 23 O 4.956900 3.310322 4.523211 3.887432 1.404573 16 17 18 19 20 16 C 0.000000 17 C 2.288410 0.000000 18 H 2.246030 3.258590 0.000000 19 H 1.067355 3.258588 2.902046 0.000000 20 H 2.978029 1.097682 3.877043 3.877023 0.000000 21 H 3.010036 1.096934 3.917299 3.917317 1.866645 22 O 1.404576 1.457476 3.322382 2.064864 2.081315 23 O 2.261488 1.457476 2.064862 3.322378 2.081314 21 22 23 21 H 0.000000 22 O 2.083147 0.000000 23 O 2.083147 2.334405 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340414 0.9779251 0.9169959 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6971461252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= -0.000246 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) = -0.471297639914E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-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 -0.001136300 -0.000050156 0.000492802 2 6 -0.001137849 0.000050151 0.000493698 3 6 -0.004823264 0.000291919 0.003213244 4 6 -0.001886402 0.000008620 0.000902250 5 6 -0.001885135 -0.000008343 0.000901730 6 6 -0.004820573 -0.000291351 0.003211114 7 1 -0.000038919 0.000002741 0.000001978 8 1 -0.000039154 -0.000002736 0.000002124 9 1 -0.000727822 0.000022888 0.000496037 10 1 -0.000177994 0.000009143 -0.000289987 11 1 -0.000177801 -0.000009078 -0.000289965 12 1 -0.000727431 -0.000022813 0.000495723 13 1 0.000193815 -0.000035405 0.000181688 14 1 0.000193887 0.000035346 0.000181649 15 6 0.004931104 0.000010954 -0.003735536 16 6 0.004931163 -0.000010787 -0.003735710 17 6 0.000775848 -0.000000413 0.000562529 18 1 0.000448772 -0.000001272 -0.000346154 19 1 0.000448655 0.000001301 -0.000346049 20 1 0.000114290 -0.000000152 0.000262637 21 1 -0.000151615 0.000000078 -0.000005542 22 8 0.002847280 -0.000033138 -0.001326305 23 8 0.002845445 0.000032506 -0.001323958 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931163 RMS 0.001610566 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003915742 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.64077 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661525 -0.731249 1.449684 2 6 0 -0.661206 0.730484 1.450015 3 6 0 -1.289061 1.419000 0.483389 4 6 0 -2.165478 0.772213 -0.549497 5 6 0 -2.165750 -0.771425 -0.549898 6 6 0 -1.289660 -1.419055 0.482736 7 1 0 -0.080643 -1.227766 2.223733 8 1 0 -0.080090 1.226401 2.224272 9 1 0 -1.223337 2.503531 0.416940 10 1 0 -3.204712 1.129074 -0.374915 11 1 0 -3.205128 -1.128010 -0.375617 12 1 0 -1.224414 -2.503585 0.415805 13 1 0 -1.896303 1.145174 -1.557657 14 1 0 -1.896593 -1.143960 -1.558222 15 6 0 0.840026 -0.672589 -1.191670 16 6 0 0.840188 0.673067 -1.191366 17 6 0 2.398505 -0.000295 0.343353 18 1 0 0.327678 -1.450582 -1.712620 19 1 0 0.328049 1.451417 -1.711986 20 1 0 3.458260 -0.000347 0.057276 21 1 0 2.180900 -0.000524 1.418504 22 8 0 1.763655 1.167077 -0.255502 23 8 0 1.763394 -1.167242 -0.256053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461733 0.000000 3 C 2.439487 1.342618 0.000000 4 C 2.918732 2.502523 1.501097 0.000000 5 C 2.502526 2.918739 2.575699 1.543638 0.000000 6 C 1.342617 2.439488 2.838055 2.575697 1.501097 7 H 1.087706 2.184133 3.390346 4.004654 3.499850 8 H 2.184135 1.087706 2.128234 3.499847 4.004661 9 H 3.441800 2.127658 1.088550 2.195243 3.542351 10 H 3.641121 3.155735 2.119071 1.112581 2.173007 11 H 3.155798 3.641218 3.300979 2.173005 1.112580 12 H 2.127657 3.441801 3.923699 3.542352 2.195239 13 H 3.753630 3.277731 2.146996 1.108126 2.182093 14 H 3.277685 3.753560 3.332572 2.182096 1.108127 15 C 3.038889 3.346762 3.422511 3.396012 3.075114 16 C 3.346997 3.038812 2.809791 3.075038 3.396130 17 C 3.334973 3.334752 3.953751 4.714222 4.714336 18 H 3.390594 3.967014 3.958636 3.536877 2.833789 19 H 3.967297 3.390666 2.726860 2.833792 3.537019 20 H 4.409722 4.409517 4.973247 5.708893 5.709003 21 H 2.935014 2.934780 3.863951 4.833338 4.833452 22 O 3.520341 2.996557 3.150953 3.959853 4.391433 23 O 2.996642 3.520045 4.068526 4.391314 3.959948 6 7 8 9 10 6 C 0.000000 7 H 2.128235 0.000000 8 H 3.390346 2.454168 0.000000 9 H 3.923698 4.300329 2.490888 0.000000 10 H 3.300902 4.697603 4.065527 2.538112 0.000000 11 H 2.119079 4.065584 4.697716 4.212330 2.257084 12 H 1.088550 2.490889 4.300329 5.007116 4.212248 13 H 3.332640 4.819375 4.196214 2.489387 1.763824 14 H 2.146987 4.196174 4.819290 4.202229 2.877165 15 C 2.810055 3.580619 4.015151 4.114952 4.502554 16 C 3.422842 4.015470 3.580458 3.193021 4.151597 17 C 3.954095 3.344950 3.344558 4.403668 5.760853 18 H 2.726969 3.963741 4.778246 4.751387 4.574042 19 H 3.958964 4.778591 3.963753 2.836558 3.791051 20 H 4.973580 4.327116 4.326743 5.321289 6.771823 21 H 3.864282 2.696126 2.695679 4.343069 5.787673 22 O 4.068883 3.909388 3.090663 3.340720 4.969947 23 O 3.151247 3.090869 3.908961 4.779964 5.474420 11 12 13 14 15 11 H 0.000000 12 H 2.538067 0.000000 13 H 2.877083 4.202312 0.000000 14 H 1.763824 2.489415 2.289134 0.000000 15 C 4.151701 3.193499 3.305406 2.801006 0.000000 16 C 4.502656 4.115422 2.800971 3.305471 1.345656 17 C 5.761021 4.404231 4.834388 4.834441 2.288478 18 H 3.791088 2.836899 3.421703 2.250608 1.067315 19 H 4.574130 4.751807 2.250632 3.421792 2.245941 20 H 6.771984 5.321859 5.708903 5.708952 2.977739 21 H 5.787866 4.343602 5.176267 5.176320 3.010419 22 O 5.474546 4.780478 3.884762 4.520551 2.261387 23 O 4.970116 3.341287 4.520489 3.884802 1.404518 16 17 18 19 20 16 C 0.000000 17 C 2.288477 0.000000 18 H 2.245942 3.258632 0.000000 19 H 1.067315 3.258630 2.901999 0.000000 20 H 2.977733 1.097689 3.877662 3.877645 0.000000 21 H 3.010424 1.096951 3.916763 3.916779 1.866706 22 O 1.404520 1.457538 3.322252 2.064741 2.081441 23 O 2.261384 1.457539 2.064740 3.322248 2.081440 21 22 23 21 H 0.000000 22 O 2.083191 0.000000 23 O 2.083190 2.334319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289916 0.9704212 0.9114421 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1950948310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= -0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481336487004E-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=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001198361 -0.000038604 0.000516835 2 6 -0.001199721 0.000038682 0.000517638 3 6 -0.004242180 0.000205933 0.002784822 4 6 -0.001788617 0.000008150 0.000857878 5 6 -0.001787501 -0.000007941 0.000857384 6 6 -0.004239850 -0.000205469 0.002783022 7 1 -0.000057125 0.000001957 0.000012683 8 1 -0.000057339 -0.000001945 0.000012818 9 1 -0.000626922 0.000009173 0.000425608 10 1 -0.000160701 0.000007987 -0.000234017 11 1 -0.000160535 -0.000007942 -0.000234019 12 1 -0.000626572 -0.000009121 0.000425339 13 1 0.000144922 -0.000030033 0.000166666 14 1 0.000144997 0.000029990 0.000166629 15 6 0.004415400 0.000007270 -0.003256391 16 6 0.004415435 -0.000007160 -0.003256508 17 6 0.000704522 -0.000000372 0.000525664 18 1 0.000413091 -0.000000424 -0.000314211 19 1 0.000412996 0.000000449 -0.000314130 20 1 0.000103362 -0.000000138 0.000259565 21 1 -0.000156046 0.000000068 -0.000012574 22 8 0.002774175 -0.000026309 -0.001346328 23 8 0.002772569 0.000025798 -0.001344372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415435 RMS 0.001448993 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003965743 at pt 71 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89860 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665474 -0.731301 1.451488 2 6 0 -0.665160 0.730537 1.451821 3 6 0 -1.302076 1.419546 0.491808 4 6 0 -2.171126 0.772180 -0.546732 5 6 0 -2.171394 -0.771392 -0.547135 6 6 0 -1.302667 -1.419600 0.491149 7 1 0 -0.083106 -1.227721 2.224502 8 1 0 -0.082561 1.226357 2.225047 9 1 0 -1.245829 2.505025 0.432051 10 1 0 -3.211701 1.129644 -0.382853 11 1 0 -3.212111 -1.128578 -0.383555 12 1 0 -1.246894 -2.505076 0.430906 13 1 0 -1.891262 1.144378 -1.552460 14 1 0 -1.891549 -1.143165 -1.553027 15 6 0 0.853659 -0.672555 -1.201655 16 6 0 0.853821 0.673033 -1.201351 17 6 0 2.400704 -0.000296 0.345014 18 1 0 0.342877 -1.450543 -1.724078 19 1 0 0.343245 1.451380 -1.723441 20 1 0 3.462638 -0.000352 0.067147 21 1 0 2.174693 -0.000522 1.418461 22 8 0 1.770360 1.167044 -0.258794 23 8 0 1.770096 -1.167211 -0.259339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461837 0.000000 3 C 2.439752 1.342394 0.000000 4 C 2.918959 2.502775 1.500965 0.000000 5 C 2.502777 2.918965 2.575913 1.543572 0.000000 6 C 1.342394 2.439753 2.839147 2.575911 1.500965 7 H 1.087721 2.184170 3.390596 4.004893 3.500165 8 H 2.184171 1.087721 2.128064 3.500163 4.004899 9 H 3.442363 2.127420 1.088576 2.194753 3.542652 10 H 3.648451 3.163888 2.120317 1.112400 2.173284 11 H 3.163948 3.648544 3.302640 2.173282 1.112399 12 H 2.127419 3.442364 3.925483 3.542653 2.194750 13 H 3.747590 3.271131 2.145202 1.108307 2.181588 14 H 3.271085 3.747519 3.331113 2.181591 1.108308 15 C 3.057840 3.363987 3.448463 3.415480 3.096629 16 C 3.364219 3.057766 2.841120 3.096557 3.415595 17 C 3.340674 3.340458 3.968385 4.721605 4.721715 18 H 3.408563 3.982409 3.981637 3.556242 2.857972 19 H 3.982685 3.408634 2.759605 2.857975 3.556377 20 H 4.414974 4.414775 4.989884 5.719524 5.719629 21 H 2.932862 2.932631 3.868230 4.831686 4.831799 22 O 3.530165 3.008072 3.172857 3.971667 4.402056 23 O 3.008147 3.529870 4.085801 4.401938 3.971755 6 7 8 9 10 6 C 0.000000 7 H 2.128064 0.000000 8 H 3.390597 2.454079 0.000000 9 H 3.925481 4.300953 2.490586 0.000000 10 H 3.302565 4.705696 4.074557 2.533850 0.000000 11 H 2.120325 4.074612 4.705806 4.211241 2.258222 12 H 1.088576 2.490587 4.300954 5.010101 4.211159 13 H 3.331181 4.812663 4.188995 2.491230 1.764018 14 H 2.145193 4.188955 4.812578 4.203187 2.877112 15 C 2.841373 3.595037 4.027984 4.144135 4.521671 16 C 3.448784 4.028297 3.594883 3.229973 4.172159 17 C 3.968720 3.347889 3.347507 4.425088 5.771104 18 H 2.759711 3.977738 4.789820 4.776966 4.592525 19 H 3.981954 4.790158 3.977750 2.877754 3.812917 20 H 4.990208 4.328155 4.327792 5.346001 6.784261 21 H 3.868556 2.693210 2.692769 4.353245 5.790963 22 O 4.086152 3.916248 3.099402 3.371180 4.983746 23 O 3.173138 3.099595 3.915824 4.801993 5.487176 11 12 13 14 15 11 H 0.000000 12 H 2.533806 0.000000 13 H 2.877031 4.203268 0.000000 14 H 1.764018 2.491259 2.287543 0.000000 15 C 4.172257 3.230435 3.310423 2.807330 0.000000 16 C 4.521769 4.144592 2.807298 3.310485 1.345589 17 C 5.771267 4.425638 4.830285 4.830335 2.288551 18 H 3.812952 2.878084 3.428476 2.261946 1.067281 19 H 4.592606 4.777373 2.261970 3.428558 2.245859 20 H 6.784416 5.346555 5.709446 5.709492 2.978001 21 H 5.791151 4.353770 5.164219 5.164271 3.010277 22 O 5.487300 4.802496 3.883499 4.519036 2.261295 23 O 4.983905 3.371728 4.518976 3.883535 1.404457 16 17 18 19 20 16 C 0.000000 17 C 2.288550 0.000000 18 H 2.245859 3.258682 0.000000 19 H 1.067281 3.258681 2.901923 0.000000 20 H 2.977996 1.097686 3.878717 3.878703 0.000000 21 H 3.010281 1.096982 3.915822 3.915835 1.866776 22 O 1.404459 1.457600 3.322127 2.064630 2.081551 23 O 2.261292 1.457600 2.064628 3.322124 2.081550 21 22 23 21 H 0.000000 22 O 2.083237 0.000000 23 O 2.083236 2.334255 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241258 0.9627791 0.9057374 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6871412907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.490313829786E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001244670 -0.000029377 0.000540332 2 6 -0.001245870 0.000029510 0.000541047 3 6 -0.003716051 0.000143118 0.002399826 4 6 -0.001690729 0.000007583 0.000814726 5 6 -0.001689744 -0.000007420 0.000814256 6 6 -0.003714029 -0.000142733 0.002398301 7 1 -0.000071826 0.000001532 0.000022178 8 1 -0.000072010 -0.000001515 0.000022299 9 1 -0.000534989 0.000000324 0.000360972 10 1 -0.000146247 0.000006869 -0.000184272 11 1 -0.000146101 -0.000006845 -0.000184285 12 1 -0.000534679 -0.000000289 0.000360744 13 1 0.000102117 -0.000025199 0.000151054 14 1 0.000102192 0.000025171 0.000151017 15 6 0.003951451 0.000004853 -0.002839601 16 6 0.003951479 -0.000004783 -0.002839689 17 6 0.000641445 -0.000000334 0.000485707 18 1 0.000377643 0.000000207 -0.000282735 19 1 0.000377573 -0.000000186 -0.000282679 20 1 0.000091989 -0.000000127 0.000253345 21 1 -0.000156677 0.000000065 -0.000019768 22 8 0.002684555 -0.000020924 -0.001342193 23 8 0.002683178 0.000020500 -0.001340584 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951479 RMS 0.001304712 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003943807 at pt 71 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.15643 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670034 -0.731338 1.453573 2 6 0 -0.669723 0.730574 1.453908 3 6 0 -1.314793 1.419964 0.499897 4 6 0 -2.177088 0.772149 -0.543803 5 6 0 -2.177353 -0.771361 -0.544208 6 6 0 -1.315378 -1.420016 0.499233 7 1 0 -0.086441 -1.227680 2.225730 8 1 0 -0.085903 1.226317 2.226279 9 1 0 -1.267204 2.506199 0.446304 10 1 0 -3.218783 1.130189 -0.389739 11 1 0 -3.219186 -1.129122 -0.390443 12 1 0 -1.268256 -2.506247 0.445150 13 1 0 -1.887380 1.143643 -1.547184 14 1 0 -1.887664 -1.142431 -1.547753 15 6 0 0.867294 -0.672529 -1.211392 16 6 0 0.867457 0.673007 -1.211089 17 6 0 2.402945 -0.000297 0.346716 18 1 0 0.358350 -1.450495 -1.735578 19 1 0 0.358715 1.451332 -1.734939 20 1 0 3.467171 -0.000357 0.077816 21 1 0 2.167783 -0.000519 1.418240 22 8 0 1.777582 1.167021 -0.262435 23 8 0 1.777315 -1.167189 -0.262977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461913 0.000000 3 C 2.439941 1.342204 0.000000 4 C 2.919109 2.502944 1.500842 0.000000 5 C 2.502946 2.919114 2.576056 1.543510 0.000000 6 C 1.342203 2.439942 2.839980 2.576055 1.500842 7 H 1.087733 2.184190 3.390777 4.005051 3.500385 8 H 2.184192 1.087732 2.127925 3.500382 4.005056 9 H 3.442797 2.127226 1.088597 2.194341 3.542864 10 H 3.655024 3.171188 2.121461 1.112230 2.173552 11 H 3.171246 3.655115 3.304127 2.173550 1.112229 12 H 2.127226 3.442797 3.926869 3.542865 2.194338 13 H 3.741929 3.264946 2.143537 1.108473 2.181120 14 H 3.264900 3.741857 3.329702 2.181123 1.108474 15 C 3.077153 3.381560 3.473980 3.435263 3.118457 16 C 3.381787 3.077084 2.871869 3.118389 3.435373 17 C 3.347051 3.346840 3.982736 4.729313 4.729420 18 H 3.427163 3.998353 4.004534 3.576160 2.882772 19 H 3.998622 3.427232 2.792150 2.882775 3.576289 20 H 4.420803 4.420609 5.006260 5.730692 5.730794 21 H 2.930622 2.930394 3.871623 4.829548 4.829658 22 O 3.541084 3.020865 3.194983 3.984283 4.413415 23 O 3.020931 3.540790 4.103226 4.413298 3.984365 6 7 8 9 10 6 C 0.000000 7 H 2.127926 0.000000 8 H 3.390777 2.453997 0.000000 9 H 3.926868 4.301443 2.490357 0.000000 10 H 3.304053 4.712938 4.082612 2.530026 0.000000 11 H 2.121469 4.082666 4.713044 4.210219 2.259311 12 H 1.088597 2.490358 4.301443 5.012447 4.210138 13 H 3.329769 4.806395 4.182246 2.493025 1.764226 14 H 2.143529 4.182205 4.806310 4.204014 2.877095 15 C 2.872113 3.609932 4.041260 4.172331 4.541027 16 C 3.474293 4.041566 3.609784 3.265627 4.192968 17 C 3.983063 3.351747 3.351373 4.445496 5.781365 18 H 2.792253 3.992423 4.801978 4.801923 4.611626 19 H 4.004841 4.802308 3.992438 2.917906 3.835516 20 H 5.006575 4.329897 4.329544 5.369628 6.796964 21 H 3.871944 2.690630 2.690196 4.362044 5.793304 22 O 4.103572 3.924301 3.109629 3.400946 4.998122 23 O 3.195251 3.109808 3.923881 4.823479 5.500455 11 12 13 14 15 11 H 0.000000 12 H 2.529983 0.000000 13 H 2.877016 4.204095 0.000000 14 H 1.764226 2.493055 2.286074 0.000000 15 C 4.193060 3.266073 3.316545 2.814914 0.000000 16 C 4.541121 4.172776 2.814886 3.316602 1.345536 17 C 5.781523 4.446032 4.827251 4.827298 2.288628 18 H 3.835549 2.918225 3.436328 2.274810 1.067252 19 H 4.611701 4.802318 2.274834 3.436403 2.245783 20 H 6.797113 5.370167 5.711443 5.711485 2.978797 21 H 5.793488 4.362561 5.152397 5.152448 3.009623 22 O 5.500577 4.823973 3.883694 4.518809 2.261214 23 O 4.998271 3.401474 4.518752 3.883726 1.404392 16 17 18 19 20 16 C 0.000000 17 C 2.288628 0.000000 18 H 2.245783 3.258741 0.000000 19 H 1.067252 3.258740 2.901828 0.000000 20 H 2.978793 1.097672 3.880215 3.880203 0.000000 21 H 3.009627 1.097026 3.914467 3.914478 1.866855 22 O 1.404394 1.457660 3.322012 2.064530 2.081646 23 O 2.261211 1.457661 2.064528 3.322009 2.081646 21 22 23 21 H 0.000000 22 O 2.083285 0.000000 23 O 2.083284 2.334209 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194288 0.9550129 0.8998889 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1734766872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.498345259275E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 -0.001273642 -0.000021842 0.000561386 2 6 -0.001274672 0.000022014 0.000562008 3 6 -0.003244037 0.000097959 0.002057377 4 6 -0.001593103 0.000006781 0.000771518 5 6 -0.001592233 -0.000006655 0.000771079 6 6 -0.003242269 -0.000097641 0.002056077 7 1 -0.000083217 0.000001304 0.000030360 8 1 -0.000083377 -0.000001284 0.000030465 9 1 -0.000452679 -0.000004651 0.000302773 10 1 -0.000134119 0.000005860 -0.000140969 11 1 -0.000133992 -0.000005850 -0.000140992 12 1 -0.000452404 0.000004673 0.000302578 13 1 0.000065504 -0.000020877 0.000135305 14 1 0.000065578 0.000020861 0.000135270 15 6 0.003535601 0.000003295 -0.002478332 16 6 0.003535647 -0.000003257 -0.002478421 17 6 0.000586763 -0.000000297 0.000442456 18 1 0.000343253 0.000000674 -0.000252640 19 1 0.000343200 -0.000000657 -0.000252602 20 1 0.000080444 -0.000000113 0.000244029 21 1 -0.000153662 0.000000058 -0.000026925 22 8 0.002579287 -0.000017112 -0.001316552 23 8 0.002578127 0.000016757 -0.001315248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535647 RMS 0.001176033 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003872834 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.41426 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675216 -0.731364 1.455962 2 6 0 -0.674909 0.730601 1.456300 3 6 0 -1.327170 1.420276 0.507627 4 6 0 -2.183355 0.772122 -0.540716 5 6 0 -2.183617 -0.771333 -0.541123 6 6 0 -1.327748 -1.420327 0.506958 7 1 0 -0.090658 -1.227638 2.227445 8 1 0 -0.090128 1.226275 2.227998 9 1 0 -1.287338 2.507101 0.459597 10 1 0 -3.225971 1.130701 -0.395521 11 1 0 -3.226368 -1.129634 -0.396226 12 1 0 -1.288378 -2.507147 0.458433 13 1 0 -1.884708 1.142970 -1.541878 14 1 0 -1.884988 -1.141758 -1.542447 15 6 0 0.880918 -0.672508 -1.220889 16 6 0 0.881081 0.672987 -1.220586 17 6 0 2.405240 -0.000298 0.348431 18 1 0 0.374005 -1.450441 -1.747040 19 1 0 0.374368 1.451278 -1.746399 20 1 0 3.471832 -0.000363 0.089182 21 1 0 2.160263 -0.000517 1.417812 22 8 0 1.785297 1.167006 -0.266400 23 8 0 1.785026 -1.167175 -0.266938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461965 0.000000 3 C 2.440069 1.342043 0.000000 4 C 2.919191 2.503040 1.500726 0.000000 5 C 2.503042 2.919195 2.576145 1.543455 0.000000 6 C 1.342042 2.440070 2.840604 2.576144 1.500726 7 H 1.087741 2.184196 3.390897 4.005138 3.500522 8 H 2.184197 1.087741 2.127813 3.500520 4.005142 9 H 3.443123 2.127073 1.088615 2.193998 3.543005 10 H 3.660823 3.177615 2.122492 1.112073 2.173806 11 H 3.177672 3.660911 3.305441 2.173805 1.112072 12 H 2.127073 3.443123 3.927923 3.543005 2.193995 13 H 3.736716 3.259253 2.142012 1.108622 2.180691 14 H 3.259207 3.736644 3.328361 2.180694 1.108623 15 C 3.096861 3.399508 3.499024 3.455338 3.140577 16 C 3.399731 3.096796 2.901988 3.140513 3.455445 17 C 3.354145 3.353939 3.996781 4.737343 4.737447 18 H 3.446326 4.014792 4.027224 3.596539 2.908067 19 H 4.015055 3.446395 2.824328 2.908071 3.596662 20 H 4.427240 4.427051 5.022323 5.742355 5.742454 21 H 2.928401 2.928176 3.874181 4.826989 4.827098 22 O 3.553092 3.034923 3.217253 3.997672 4.425483 23 O 3.034980 3.552799 4.120754 4.425367 3.997748 6 7 8 9 10 6 C 0.000000 7 H 2.127814 0.000000 8 H 3.390898 2.453913 0.000000 9 H 3.927922 4.301814 2.490195 0.000000 10 H 3.305369 4.719311 4.089682 2.526658 0.000000 11 H 2.122499 4.089735 4.719413 4.209289 2.260335 12 H 1.088615 2.490197 4.301814 5.014248 4.209209 13 H 3.328427 4.800644 4.176054 2.494715 1.764446 14 H 2.142004 4.176013 4.800559 4.204705 2.877107 15 C 2.902223 3.625346 4.055013 4.199438 4.560628 16 C 3.499328 4.055313 3.625205 3.299853 4.214037 17 C 3.997101 3.356570 3.356205 4.464811 5.791645 18 H 2.824426 4.007753 4.814681 4.826121 4.631276 19 H 4.027522 4.815005 4.007769 2.956763 3.858767 20 H 5.022629 4.332402 4.332058 5.392057 6.809904 21 H 3.874498 2.688489 2.688062 4.369471 5.794769 22 O 4.121095 3.933546 3.121338 3.429870 5.013062 23 O 3.217509 3.121505 3.933130 4.844334 5.514241 11 12 13 14 15 11 H 0.000000 12 H 2.526616 0.000000 13 H 2.877029 4.204784 0.000000 14 H 1.764446 2.494745 2.284729 0.000000 15 C 4.214123 3.300283 3.323806 2.823798 0.000000 16 C 4.560718 4.199870 2.823774 3.323858 1.345495 17 C 5.791798 4.465334 4.825348 4.825392 2.288709 18 H 3.858795 2.957070 3.445237 2.289147 1.067228 19 H 4.631347 4.826504 2.289172 3.445305 2.245712 20 H 6.810048 5.392580 5.714900 5.714938 2.980084 21 H 5.794949 4.369980 5.140926 5.140975 3.008495 22 O 5.514362 4.844818 3.885403 4.519920 2.261142 23 O 5.013202 3.430379 4.519866 3.885431 1.404325 16 17 18 19 20 16 C 0.000000 17 C 2.288709 0.000000 18 H 2.245712 3.258808 0.000000 19 H 1.067227 3.258807 2.901719 0.000000 20 H 2.980081 1.097647 3.882134 3.882125 0.000000 21 H 3.008498 1.097083 3.912708 3.912718 1.866942 22 O 1.404326 1.457719 3.321907 2.064443 2.081727 23 O 2.261140 1.457719 2.064442 3.321905 2.081727 21 22 23 21 H 0.000000 22 O 2.083334 0.000000 23 O 2.083333 2.334180 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148870 0.9471414 0.8939083 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6545882436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.505537289043E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-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 -0.001284621 -0.000015645 0.000577920 2 6 -0.001285507 0.000015839 0.000578458 3 6 -0.002824789 0.000066072 0.001756334 4 6 -0.001495811 0.000005749 0.000727443 5 6 -0.001495037 -0.000005652 0.000727032 6 6 -0.002823241 -0.000065805 0.001755222 7 1 -0.000091500 0.000001176 0.000037108 8 1 -0.000091637 -0.000001155 0.000037198 9 1 -0.000380258 -0.000006771 0.000251378 10 1 -0.000123778 0.000004980 -0.000104171 11 1 -0.000123667 -0.000004981 -0.000104198 12 1 -0.000380015 0.000006784 0.000251210 13 1 0.000035045 -0.000017051 0.000119887 14 1 0.000035116 0.000017048 0.000119853 15 6 0.003163874 0.000002312 -0.002165926 16 6 0.003163932 -0.000002300 -0.002166012 17 6 0.000540369 -0.000000265 0.000396117 18 1 0.000310526 0.000001010 -0.000224536 19 1 0.000310492 -0.000000996 -0.000224515 20 1 0.000069085 -0.000000099 0.000231830 21 1 -0.000147326 0.000000050 -0.000033766 22 8 0.002459855 -0.000014768 -0.001272455 23 8 0.002458895 0.000014468 -0.001271410 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163932 RMS 0.001061214 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797572 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.67208 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681015 -0.731381 1.458670 2 6 0 -0.680712 0.730618 1.459011 3 6 0 -1.339175 1.420505 0.514979 4 6 0 -2.189910 0.772097 -0.537482 5 6 0 -2.190168 -0.771308 -0.537890 6 6 0 -1.339746 -1.420555 0.514306 7 1 0 -0.095747 -1.227591 2.229663 8 1 0 -0.095223 1.226229 2.230221 9 1 0 -1.306156 2.507779 0.471862 10 1 0 -3.233272 1.131174 -0.400186 11 1 0 -3.233664 -1.130107 -0.400893 12 1 0 -1.307185 -2.507823 0.470690 13 1 0 -1.883255 1.142359 -1.536586 14 1 0 -1.883532 -1.141147 -1.537158 15 6 0 0.894517 -0.672492 -1.230153 16 6 0 0.894680 0.672971 -1.229851 17 6 0 2.407605 -0.000299 0.350125 18 1 0 0.389762 -1.450381 -1.758398 19 1 0 0.390124 1.451219 -1.757756 20 1 0 3.476595 -0.000368 0.101104 21 1 0 2.152263 -0.000515 1.417148 22 8 0 1.793465 1.166997 -0.270650 23 8 0 1.793191 -1.167166 -0.271185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461999 0.000000 3 C 2.440151 1.341906 0.000000 4 C 2.919218 2.503074 1.500619 0.000000 5 C 2.503076 2.919221 2.576192 1.543405 0.000000 6 C 1.341906 2.440152 2.841061 2.576191 1.500619 7 H 1.087747 2.184187 3.390969 4.005167 3.500592 8 H 2.184189 1.087747 2.127725 3.500590 4.005170 9 H 3.443362 2.126956 1.088629 2.193716 3.543090 10 H 3.665853 3.183178 2.123404 1.111932 2.174044 11 H 3.183233 3.665938 3.306589 2.174042 1.111931 12 H 2.126955 3.443363 3.928708 3.543090 2.193713 13 H 3.732002 3.254111 2.140633 1.108756 2.180300 14 H 3.254065 3.731930 3.327108 2.180303 1.108757 15 C 3.116976 3.417845 3.523564 3.475675 3.162953 16 C 3.418064 3.116915 2.931441 3.162893 3.475778 17 C 3.361982 3.361781 4.010514 4.745691 4.745792 18 H 3.465985 4.031673 4.049624 3.617285 2.933738 19 H 4.031932 3.466055 2.856001 2.933743 3.617402 20 H 4.434308 4.434124 5.038037 5.754457 5.754551 21 H 2.926321 2.926099 3.875996 4.824103 4.824210 22 O 3.566152 3.050197 3.239585 4.011785 4.438217 23 O 3.050247 3.565860 4.138335 4.438102 4.011855 6 7 8 9 10 6 C 0.000000 7 H 2.127726 0.000000 8 H 3.390969 2.453820 0.000000 9 H 3.928707 4.302086 2.490091 0.000000 10 H 3.306518 4.724823 4.095783 2.523745 0.000000 11 H 2.123411 4.095834 4.724923 4.208468 2.261281 12 H 1.088629 2.490093 4.302086 5.015602 4.208389 13 H 3.327175 4.795465 4.170483 2.496253 1.764674 14 H 2.140625 4.170442 4.795379 4.205256 2.877142 15 C 2.931666 3.641303 4.069265 4.225392 4.580470 16 C 3.523861 4.069560 3.641168 3.332571 4.235361 17 C 4.010826 3.362392 3.362035 4.483000 5.801956 18 H 2.856094 4.023678 4.827892 4.849456 4.651402 19 H 4.049914 4.828209 4.023698 2.994141 3.882579 20 H 5.038334 4.335720 4.335385 5.413221 6.823049 21 H 3.876308 2.686902 2.686481 4.375587 5.795465 22 O 4.138670 3.943950 3.134487 3.457842 5.028534 23 O 3.239830 3.134642 3.943537 4.864493 5.528503 11 12 13 14 15 11 H 0.000000 12 H 2.523704 0.000000 13 H 2.877065 4.205335 0.000000 14 H 1.764674 2.496284 2.283506 0.000000 15 C 4.235441 3.332986 3.332207 2.833980 0.000000 16 C 4.580555 4.225813 2.833961 3.332254 1.345463 17 C 5.802104 4.483511 4.824607 4.824647 2.288790 18 H 3.882604 2.994436 3.455157 2.304873 1.067207 19 H 4.651468 4.849828 2.304900 3.455218 2.245646 20 H 6.823187 5.413730 5.719777 5.719811 2.981799 21 H 5.795641 4.376089 5.129923 5.129971 3.006939 22 O 5.528623 4.864968 3.888634 4.522375 2.261078 23 O 5.028665 3.458333 4.522323 3.888657 1.404257 16 17 18 19 20 16 C 0.000000 17 C 2.288790 0.000000 18 H 2.245646 3.258880 0.000000 19 H 1.067207 3.258879 2.901599 0.000000 20 H 2.981797 1.097612 3.884433 3.884426 0.000000 21 H 3.006942 1.097149 3.910577 3.910585 1.867037 22 O 1.404259 1.457776 3.321813 2.064372 2.081794 23 O 2.261076 1.457776 2.064371 3.321811 2.081794 21 22 23 21 H 0.000000 22 O 2.083382 0.000000 23 O 2.083381 2.334163 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104886 0.9391866 0.8878118 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1312239382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.511986022502E-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=3.90D-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=8.77D-08 Max=8.10D-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 -0.001277933 -0.000010615 0.000588078 2 6 -0.001278695 0.000010819 0.000588542 3 6 -0.002456222 0.000043991 0.001495015 4 6 -0.001398859 0.000004602 0.000682133 5 6 -0.001398169 -0.000004526 0.000681757 6 6 -0.002454866 -0.000043764 0.001494059 7 1 -0.000096896 0.000001090 0.000042332 8 1 -0.000097012 -0.000001068 0.000042408 9 1 -0.000317659 -0.000006996 0.000206912 10 1 -0.000114700 0.000004222 -0.000073737 11 1 -0.000114601 -0.000004232 -0.000073767 12 1 -0.000317446 0.000007004 0.000206769 13 1 0.000010540 -0.000013708 0.000105238 14 1 0.000010608 0.000013714 0.000105205 15 6 0.002832127 0.000001703 -0.001896070 16 6 0.002832198 -0.000001710 -0.001896160 17 6 0.000501814 -0.000000232 0.000347348 18 1 0.000279887 0.000001239 -0.000198788 19 1 0.000279866 -0.000001229 -0.000198777 20 1 0.000058294 -0.000000089 0.000217093 21 1 -0.000138120 0.000000046 -0.000039965 22 8 0.002328312 -0.000013612 -0.001213225 23 8 0.002327531 0.000013350 -0.001212401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832198 RMS 0.000958527 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003777794 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.92991 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687409 -0.731390 1.461700 2 6 0 -0.687109 0.730629 1.462043 3 6 0 -1.350792 1.420669 0.521950 4 6 0 -2.196726 0.772075 -0.534118 5 6 0 -2.196981 -0.771286 -0.534528 6 6 0 -1.351357 -1.420718 0.521272 7 1 0 -0.101673 -1.227539 2.232385 8 1 0 -0.101156 1.226179 2.232947 9 1 0 -1.323640 2.508278 0.483082 10 1 0 -3.240689 1.131605 -0.403763 11 1 0 -3.241075 -1.130538 -0.404472 12 1 0 -1.324657 -2.508320 0.481901 13 1 0 -1.882989 1.141809 -1.531349 14 1 0 -1.883262 -1.140596 -1.531923 15 6 0 0.908076 -0.672480 -1.239194 16 6 0 0.908239 0.672958 -1.238892 17 6 0 2.410061 -0.000300 0.351758 18 1 0 0.405551 -1.450317 -1.769602 19 1 0 0.405913 1.451155 -1.768959 20 1 0 3.481436 -0.000373 0.113412 21 1 0 2.143940 -0.000513 1.416221 22 8 0 1.802036 1.166991 -0.275142 23 8 0 1.801760 -1.167162 -0.275674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462020 0.000000 3 C 2.440199 1.341792 0.000000 4 C 2.919202 2.503062 1.500519 0.000000 5 C 2.503063 2.919204 2.576208 1.543361 0.000000 6 C 1.341791 2.440199 2.841388 2.576207 1.500519 7 H 1.087752 2.184167 3.391002 4.005152 3.500612 8 H 2.184168 1.087752 2.127658 3.500610 4.005154 9 H 3.443535 2.126869 1.088642 2.193485 3.543133 10 H 3.670142 3.187912 2.124197 1.111806 2.174263 11 H 3.187966 3.670226 3.307580 2.174261 1.111805 12 H 2.126868 3.443536 3.929280 3.543133 2.193483 13 H 3.727819 3.249553 2.139400 1.108875 2.179948 14 H 3.249506 3.727747 3.325958 2.179951 1.108876 15 C 3.137494 3.436569 3.547589 3.496236 3.185544 16 C 3.436784 3.137437 2.960213 3.185489 3.496335 17 C 3.370576 3.370378 4.023945 4.754348 4.754445 18 H 3.486077 4.048946 4.071672 3.638310 2.959673 19 H 4.049199 3.486148 2.887075 2.959681 3.638422 20 H 4.442019 4.441840 5.053385 5.766932 5.767023 21 H 2.924515 2.924296 3.877194 4.821006 4.821111 22 O 3.580197 3.066605 3.261906 4.026553 4.451554 23 O 3.066647 3.579908 4.155918 4.451441 4.026617 6 7 8 9 10 6 C 0.000000 7 H 2.127659 0.000000 8 H 3.391002 2.453718 0.000000 9 H 3.929280 4.302277 2.490035 0.000000 10 H 3.307510 4.729509 4.100957 2.521270 0.000000 11 H 2.124204 4.101008 4.729607 4.207766 2.262143 12 H 1.088641 2.490036 4.302278 5.016598 4.207687 13 H 3.326024 4.790886 4.165570 2.497607 1.764909 14 H 2.139393 4.165529 4.790800 4.205675 2.877195 15 C 2.960429 3.657806 4.084019 4.250177 4.600534 16 C 3.547877 4.084308 3.657676 3.363759 4.256924 17 C 4.024249 3.369225 3.368877 4.500081 5.812314 18 H 2.887163 4.040149 4.841568 4.871875 4.671927 19 H 4.071955 4.841879 4.040171 3.029942 3.906862 20 H 5.053674 4.339891 4.339565 5.433115 6.836359 21 H 3.877502 2.685982 2.685567 4.380513 5.795538 22 O 4.156249 3.955449 3.148992 3.484796 5.044489 23 O 3.262140 3.149136 3.955040 4.883922 5.543196 11 12 13 14 15 11 H 0.000000 12 H 2.521229 0.000000 13 H 2.877119 4.205753 0.000000 14 H 1.764909 2.497638 2.282405 0.000000 15 C 4.256998 3.364160 3.341713 2.845415 0.000000 16 C 4.600616 4.250587 2.845402 3.341755 1.345438 17 C 5.812457 4.500579 4.825017 4.825054 2.288867 18 H 3.906882 3.030224 3.466021 2.321871 1.067190 19 H 4.671989 4.872236 2.321901 3.466076 2.245584 20 H 6.836493 5.433610 5.725983 5.726013 2.983866 21 H 5.795711 4.381007 5.119496 5.119541 3.005018 22 O 5.543315 4.884387 3.893341 4.526133 2.261021 23 O 5.044612 3.485270 4.526085 3.893360 1.404191 16 17 18 19 20 16 C 0.000000 17 C 2.288867 0.000000 18 H 2.245584 3.258953 0.000000 19 H 1.067190 3.258953 2.901473 0.000000 20 H 2.983864 1.097568 3.887049 3.887043 0.000000 21 H 3.005020 1.097224 3.908120 3.908126 1.867138 22 O 1.404192 1.457830 3.321729 2.064316 2.081850 23 O 2.261020 1.457830 2.064315 3.321728 2.081850 21 22 23 21 H 0.000000 22 O 2.083428 0.000000 23 O 2.083427 2.334153 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062234 0.9311728 0.8816176 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6043068530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.517776354407E-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=4.11D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001254736 -0.000006658 0.000590531 2 6 -0.001255386 0.000006863 0.000590927 3 6 -0.002135422 0.000029017 0.001271100 4 6 -0.001302344 0.000003470 0.000635618 5 6 -0.001301725 -0.000003406 0.000635269 6 6 -0.002134232 -0.000028825 0.001270279 7 1 -0.000099667 0.000001021 0.000045998 8 1 -0.000099765 -0.000001000 0.000046060 9 1 -0.000264500 -0.000006154 0.000169231 10 1 -0.000106432 0.000003559 -0.000049336 11 1 -0.000106346 -0.000003575 -0.000049367 12 1 -0.000264313 0.000006159 0.000169107 13 1 -0.000008382 -0.000010872 0.000091721 14 1 -0.000008320 0.000010885 0.000091691 15 6 0.002536258 0.000001326 -0.001662944 16 6 0.002536336 -0.000001347 -0.001663035 17 6 0.000470377 -0.000000204 0.000297154 18 1 0.000251584 0.000001381 -0.000175548 19 1 0.000251571 -0.000001374 -0.000175545 20 1 0.000048436 -0.000000077 0.000200293 21 1 -0.000126616 0.000000042 -0.000045196 22 8 0.002187126 -0.000013296 -0.001142326 23 8 0.002186498 0.000013065 -0.001141681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536336 RMS 0.000866330 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003864029 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18774 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694359 -0.731395 1.465043 2 6 0 -0.694063 0.730635 1.465388 3 6 0 -1.362026 1.420784 0.528550 4 6 0 -2.203772 0.772056 -0.530647 5 6 0 -2.204023 -0.771266 -0.531059 6 6 0 -1.362584 -1.420833 0.527868 7 1 0 -0.108385 -1.227481 2.235591 8 1 0 -0.107874 1.226122 2.236157 9 1 0 -1.339830 2.508640 0.493282 10 1 0 -3.248213 1.131992 -0.406322 11 1 0 -3.248594 -1.130926 -0.407033 12 1 0 -1.340836 -2.508680 0.492094 13 1 0 -1.883834 1.141318 -1.526199 14 1 0 -1.884103 -1.140104 -1.526774 15 6 0 0.921585 -0.672470 -1.248022 16 6 0 0.921749 0.672949 -1.247721 17 6 0 2.412632 -0.000301 0.353289 18 1 0 0.421321 -1.450251 -1.780620 19 1 0 0.421682 1.451089 -1.779976 20 1 0 3.486338 -0.000378 0.125918 21 1 0 2.135473 -0.000510 1.415015 22 8 0 1.810952 1.166987 -0.279826 23 8 0 1.810673 -1.167159 -0.280355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462030 0.000000 3 C 2.440220 1.341695 0.000000 4 C 2.919156 2.503016 1.500428 0.000000 5 C 2.503018 2.919158 2.576202 1.543322 0.000000 6 C 1.341695 2.440221 2.841617 2.576201 1.500427 7 H 1.087755 2.184136 3.391005 4.005105 3.500597 8 H 2.184138 1.087755 2.127607 3.500596 4.005108 9 H 3.443658 2.126806 1.088653 2.193296 3.543146 10 H 3.673743 3.191875 2.124874 1.111696 2.174462 11 H 3.191929 3.673826 3.308426 2.174460 1.111695 12 H 2.126806 3.443658 3.929691 3.543147 2.193295 13 H 3.724169 3.245582 2.138311 1.108980 2.179634 14 H 3.245536 3.724096 3.324916 2.179636 1.108981 15 C 3.158396 3.455664 3.571107 3.516979 3.208305 16 C 3.455875 3.158343 2.988314 3.208255 3.517074 17 C 3.379924 3.379731 4.037109 4.763304 4.763399 18 H 3.506540 4.066560 4.093340 3.659535 2.985776 19 H 4.066809 3.506612 2.917503 2.985786 3.659643 20 H 4.450378 4.450203 5.068377 5.779713 5.779801 21 H 2.923122 2.922906 3.877937 4.817832 4.817935 22 O 3.595136 3.084035 3.284155 4.041892 4.465420 23 O 3.084071 3.594849 4.173464 4.465308 4.041952 6 7 8 9 10 6 C 0.000000 7 H 2.127608 0.000000 8 H 3.391006 2.453604 0.000000 9 H 3.929691 4.302406 2.490016 0.000000 10 H 3.308356 4.733428 4.105276 2.519201 0.000000 11 H 2.124881 4.105325 4.733525 4.207183 2.262919 12 H 1.088653 2.490018 4.302407 5.017320 4.207105 13 H 3.324982 4.786908 4.161316 2.498762 1.765146 14 H 2.138304 4.161274 4.786822 4.205971 2.877261 15 C 2.988521 3.674838 4.099262 4.273828 4.620797 16 C 3.571388 4.099545 3.674715 3.393463 4.278698 17 C 4.037406 3.377064 3.376723 4.516122 5.822738 18 H 2.917585 4.057113 4.855669 4.893373 4.692777 19 H 4.093615 4.855975 4.057138 3.064155 3.931524 20 H 5.068658 4.344944 4.344626 5.451791 6.849797 21 H 3.878240 2.685833 2.685425 4.384422 5.795162 22 O 4.173789 3.967954 3.164737 3.510721 5.060868 23 O 3.284378 3.164871 3.967550 4.902620 5.558264 11 12 13 14 15 11 H 0.000000 12 H 2.519161 0.000000 13 H 2.877186 4.206048 0.000000 14 H 1.765146 2.498794 2.281422 0.000000 15 C 4.278766 3.393850 3.352251 2.858018 0.000000 16 C 4.620874 4.274226 2.858009 3.352288 1.345419 17 C 5.822876 4.516609 4.826530 4.826564 2.288937 18 H 3.931538 3.064425 3.477744 2.340002 1.067177 19 H 4.692835 4.893725 2.340036 3.477792 2.245525 20 H 6.849926 5.452272 5.733385 5.733411 2.986198 21 H 5.795332 4.384909 5.109730 5.109774 3.002803 22 O 5.558381 4.903077 3.899430 4.531113 2.260970 23 O 5.060983 3.511178 4.531068 3.899444 1.404128 16 17 18 19 20 16 C 0.000000 17 C 2.288937 0.000000 18 H 2.245525 3.259025 0.000000 19 H 1.067176 3.259024 2.901340 0.000000 20 H 2.986196 1.097516 3.889903 3.889898 0.000000 21 H 3.002805 1.097306 3.905400 3.905405 1.867246 22 O 1.404129 1.457881 3.321655 2.064277 2.081895 23 O 2.260968 1.457881 2.064276 3.321654 2.081895 21 22 23 21 H 0.000000 22 O 2.083471 0.000000 23 O 2.083469 2.334146 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020831 0.9231237 0.8753449 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0748273805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.522981864218E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-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 -0.001216844 -0.000003693 0.000584659 2 6 -0.001217396 0.000003891 0.000584994 3 6 -0.001858674 0.000019069 0.001081579 4 6 -0.001206563 0.000002470 0.000588243 5 6 -0.001206010 -0.000002416 0.000587927 6 6 -0.001857625 -0.000018901 0.001080870 7 1 -0.000100118 0.000000957 0.000048144 8 1 -0.000100199 -0.000000937 0.000048196 9 1 -0.000220105 -0.000004874 0.000137943 10 1 -0.000098637 0.000002993 -0.000030455 11 1 -0.000098560 -0.000003014 -0.000030487 12 1 -0.000219943 0.000004877 0.000137836 13 1 -0.000022247 -0.000008516 0.000079574 14 1 -0.000022188 0.000008535 0.000079545 15 6 0.002272274 0.000001081 -0.001461291 16 6 0.002272350 -0.000001113 -0.001461375 17 6 0.000445035 -0.000000178 0.000246793 18 1 0.000225721 0.000001456 -0.000154803 19 1 0.000225717 -0.000001451 -0.000154806 20 1 0.000039802 -0.000000067 0.000182001 21 1 -0.000113453 0.000000037 -0.000049194 22 8 0.002039081 -0.000013448 -0.001063197 23 8 0.002038582 0.000013240 -0.001062696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272350 RMS 0.000783138 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004067497 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44559 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701816 -0.731396 1.468680 2 6 0 -0.701523 0.730637 1.469026 3 6 0 -1.372900 1.420863 0.534805 4 6 0 -2.211012 0.772039 -0.527092 5 6 0 -2.211260 -0.771249 -0.527506 6 6 0 -1.373452 -1.420910 0.534119 7 1 0 -0.115813 -1.227419 2.239250 8 1 0 -0.115307 1.226061 2.239819 9 1 0 -1.354823 2.508899 0.502533 10 1 0 -3.255835 1.132337 -0.407968 11 1 0 -3.256210 -1.131273 -0.408681 12 1 0 -1.355818 -2.508938 0.501338 13 1 0 -1.885680 1.140883 -1.521153 14 1 0 -1.885944 -1.139666 -1.521731 15 6 0 0.935038 -0.672464 -1.256653 16 6 0 0.935202 0.672942 -1.256352 17 6 0 2.415348 -0.000302 0.354678 18 1 0 0.437036 -1.450182 -1.791436 19 1 0 0.437397 1.451021 -1.790792 20 1 0 3.491289 -0.000383 0.138424 21 1 0 2.127045 -0.000508 1.413520 22 8 0 1.820151 1.166983 -0.284652 23 8 0 1.819870 -1.167155 -0.285180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462033 0.000000 3 C 2.440225 1.341614 0.000000 4 C 2.919092 2.502950 1.500344 0.000000 5 C 2.502951 2.919094 2.576181 1.543288 0.000000 6 C 1.341614 2.440225 2.841774 2.576180 1.500344 7 H 1.087758 2.184098 3.390988 4.005039 3.500561 8 H 2.184099 1.087757 2.127572 3.500559 4.005041 9 H 3.443743 2.126764 1.088664 2.193142 3.543139 10 H 3.676727 3.195149 2.125445 1.111602 2.174641 11 H 3.195202 3.676809 3.309143 2.174639 1.111601 12 H 2.126764 3.443744 3.929981 3.543139 2.193140 13 H 3.721029 3.242175 2.137357 1.109073 2.179354 14 H 3.242129 3.720957 3.323983 2.179356 1.109074 15 C 3.179654 3.475104 3.594150 3.537864 3.231193 16 C 3.475312 3.179604 3.015786 3.231146 3.537956 17 C 3.390017 3.389828 4.050059 4.772551 4.772642 18 H 3.527321 4.084471 4.114628 3.680896 3.011967 19 H 4.084716 3.527394 2.947284 3.011981 3.681000 20 H 4.459382 4.459212 5.083049 5.792736 5.792820 21 H 2.922276 2.922063 3.878408 4.814722 4.814823 22 O 3.610863 3.102359 3.306288 4.057714 4.479732 23 O 3.102388 3.610579 4.190942 4.479622 4.057768 6 7 8 9 10 6 C 0.000000 7 H 2.127572 0.000000 8 H 3.390988 2.453480 0.000000 9 H 3.929981 4.302488 2.490027 0.000000 10 H 3.309073 4.736660 4.108829 2.517496 0.000000 11 H 2.125451 4.108878 4.736756 4.206713 2.263609 12 H 1.088664 2.490029 4.302488 5.017837 4.206636 13 H 3.324049 4.783504 4.157690 2.499717 1.765384 14 H 2.137350 4.157648 4.783417 4.206158 2.877337 15 C 3.015984 3.692370 4.114965 4.296425 4.641227 16 C 3.594424 4.115244 3.692252 3.421788 4.300650 17 C 4.050349 3.385883 3.385549 4.531241 5.833251 18 H 2.947360 4.074517 4.870152 4.913998 4.713882 19 H 4.114896 4.870453 4.074545 3.096853 3.956479 20 H 5.083323 4.350893 4.350582 5.469358 6.863329 21 H 3.878707 2.686550 2.686147 4.387531 5.794528 22 O 4.191262 3.981356 3.181579 3.535656 5.077602 23 O 3.306501 3.181705 3.980957 4.920624 5.573646 11 12 13 14 15 11 H 0.000000 12 H 2.517457 0.000000 13 H 2.877262 4.206235 0.000000 14 H 1.765384 2.499749 2.280549 0.000000 15 C 4.300712 3.422161 3.363723 2.871669 0.000000 16 C 4.641301 4.296813 2.871666 3.363754 1.345405 17 C 5.833386 4.531716 4.829067 4.829097 2.288996 18 H 3.956486 3.097111 3.490226 2.359110 1.067166 19 H 4.713937 4.914341 2.359148 3.490267 2.245470 20 H 6.863453 5.469826 5.741819 5.741839 2.988704 21 H 5.794695 4.388010 5.100690 5.100732 3.000371 22 O 5.573761 4.921072 3.906764 4.537195 2.260923 23 O 5.077710 3.536098 4.537154 3.906773 1.404068 16 17 18 19 20 16 C 0.000000 17 C 2.288997 0.000000 18 H 2.245470 3.259090 0.000000 19 H 1.067166 3.259090 2.901202 0.000000 20 H 2.988703 1.097458 3.892908 3.892904 0.000000 21 H 3.000373 1.097391 3.902490 3.902495 1.867359 22 O 1.404070 1.457929 3.321589 2.064254 2.081931 23 O 2.260922 1.457929 2.064253 3.321588 2.081931 21 22 23 21 H 0.000000 22 O 2.083508 0.000000 23 O 2.083507 2.334137 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980607 0.9150612 0.8690116 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5437341455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.527665435241E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001166532 -0.000001599 0.000570607 2 6 -0.001167006 0.000001787 0.000570892 3 6 -0.001621572 0.000012578 0.000922850 4 6 -0.001112039 0.000001667 0.000540565 5 6 -0.001111538 -0.000001621 0.000540275 6 6 -0.001620656 -0.000012431 0.000922238 7 1 -0.000098587 0.000000897 0.000048887 8 1 -0.000098654 -0.000000878 0.000048929 9 1 -0.000183587 -0.000003574 0.000112457 10 1 -0.000091106 0.000002497 -0.000016438 11 1 -0.000091038 -0.000002521 -0.000016470 12 1 -0.000183446 0.000003577 0.000112365 13 1 -0.000031690 -0.000006608 0.000068902 14 1 -0.000031635 0.000006631 0.000068876 15 6 0.002036441 0.000000903 -0.001286428 16 6 0.002036511 -0.000000943 -0.001286503 17 6 0.000424582 -0.000000154 0.000197628 18 1 0.000202281 0.000001475 -0.000136428 19 1 0.000202282 -0.000001473 -0.000136434 20 1 0.000032565 -0.000000058 0.000162841 21 1 -0.000099301 0.000000034 -0.000051791 22 8 0.001887057 -0.000013749 -0.000979102 23 8 0.001886669 0.000013561 -0.000978717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036511 RMS 0.000707670 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004356721 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.70343 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709725 -0.731394 1.472584 2 6 0 -0.709434 0.730636 1.472933 3 6 0 -1.383452 1.420916 0.540753 4 6 0 -2.218411 0.772024 -0.523477 5 6 0 -2.218656 -0.771234 -0.523893 6 6 0 -1.383998 -1.420962 0.540063 7 1 0 -0.123876 -1.227352 2.243316 8 1 0 -0.123376 1.225996 2.243889 9 1 0 -1.368752 2.509084 0.510938 10 1 0 -3.263539 1.132641 -0.408831 11 1 0 -3.263909 -1.131579 -0.409547 12 1 0 -1.369736 -2.509121 0.509735 13 1 0 -1.888391 1.140498 -1.516221 14 1 0 -1.888650 -1.139279 -1.516801 15 6 0 0.948435 -0.672459 -1.265102 16 6 0 0.948600 0.672936 -1.264802 17 6 0 2.418238 -0.000303 0.355886 18 1 0 0.452680 -1.450112 -1.802049 19 1 0 0.453040 1.450950 -1.801405 20 1 0 3.496290 -0.000388 0.150741 21 1 0 2.118841 -0.000506 1.411735 22 8 0 1.829572 1.166976 -0.289574 23 8 0 1.829290 -1.167149 -0.290100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462031 0.000000 3 C 2.440217 1.341546 0.000000 4 C 2.919017 2.502873 1.500267 0.000000 5 C 2.502874 2.919019 2.576151 1.543258 0.000000 6 C 1.341546 2.440217 2.841879 2.576151 1.500267 7 H 1.087759 2.184053 3.390955 4.004962 3.500513 8 H 2.184054 1.087759 2.127548 3.500511 4.004964 9 H 3.443803 2.126737 1.088675 2.193014 3.543119 10 H 3.679174 3.197826 2.125920 1.111522 2.174801 11 H 3.197878 3.679255 3.309746 2.174800 1.111521 12 H 2.126736 3.443803 3.930184 3.543119 2.193013 13 H 3.718359 3.239285 2.136525 1.109156 2.179107 14 H 3.239238 3.718285 3.323154 2.179109 1.109157 15 C 3.201233 3.494859 3.616770 3.558855 3.254168 16 C 3.495063 3.201187 3.042691 3.254126 3.558943 17 C 3.400832 3.400648 4.062867 4.782080 4.782168 18 H 3.548374 4.102642 4.135565 3.702345 3.038188 19 H 4.102884 3.548449 2.976459 3.038206 3.702445 20 H 4.469026 4.468859 5.097459 5.805945 5.806025 21 H 2.922103 2.921893 3.878803 4.811820 4.811918 22 O 3.627263 3.121438 3.328281 4.073925 4.494409 23 O 3.121463 3.626981 4.208338 4.494301 4.073975 6 7 8 9 10 6 C 0.000000 7 H 2.127549 0.000000 8 H 3.390955 2.453347 0.000000 9 H 3.930184 4.302534 2.490059 0.000000 10 H 3.309678 4.739297 4.111723 2.516105 0.000000 11 H 2.125927 4.111771 4.739392 4.206345 2.264221 12 H 1.088675 2.490061 4.302534 5.018205 4.206268 13 H 3.323220 4.780622 4.154638 2.500485 1.765618 14 H 2.136518 4.154596 4.780535 4.206254 2.877419 15 C 3.042881 3.710358 4.131093 4.318088 4.661792 16 C 3.617038 4.131367 3.710245 3.448885 4.322745 17 C 4.063151 3.395642 3.395316 4.545587 5.843881 18 H 2.976529 4.092312 4.884977 4.933837 4.735182 19 H 4.135827 4.885274 4.092342 3.128179 3.981651 20 H 5.097726 4.357741 4.357437 5.485965 6.876929 21 H 3.879097 2.688208 2.687810 4.390078 5.793833 22 O 4.208653 3.995535 3.199363 3.559684 5.094623 23 O 3.328485 3.199481 3.995140 4.937997 5.589279 11 12 13 14 15 11 H 0.000000 12 H 2.516067 0.000000 13 H 2.877345 4.206331 0.000000 14 H 1.765618 2.500518 2.279777 0.000000 15 C 4.322801 3.449245 3.376011 2.886230 0.000000 16 C 4.661863 4.318466 2.886233 3.376036 1.345395 17 C 5.844012 4.546052 4.832522 4.832547 2.289043 18 H 3.981652 3.128425 3.503365 2.379035 1.067159 19 H 4.735234 4.934172 2.379078 3.503399 2.245418 20 H 6.877049 5.486422 5.751101 5.751117 2.991297 21 H 5.793997 4.390550 5.092418 5.092457 2.997804 22 O 5.589392 4.938437 3.915177 4.544236 2.260880 23 O 5.094723 3.560111 4.544200 3.915182 1.404014 16 17 18 19 20 16 C 0.000000 17 C 2.289043 0.000000 18 H 2.245418 3.259148 0.000000 19 H 1.067159 3.259148 2.901062 0.000000 20 H 2.991296 1.097396 3.895979 3.895976 0.000000 21 H 2.997806 1.097477 3.899469 3.899473 1.867476 22 O 1.404015 1.457973 3.321530 2.064247 2.081961 23 O 2.260879 1.457973 2.064246 3.321529 2.081961 21 22 23 21 H 0.000000 22 O 2.083541 0.000000 23 O 2.083539 2.334125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941500 0.9070039 0.8626337 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0118572368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.531880466199E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001106339 -0.000000241 0.000549193 2 6 -0.001106742 0.000000416 0.000549435 3 6 -0.001419291 0.000008391 0.000790900 4 6 -0.001019456 0.000001087 0.000493256 5 6 -0.001019004 -0.000001046 0.000492989 6 6 -0.001418492 -0.000008260 0.000790376 7 1 -0.000095431 0.000000838 0.000048406 8 1 -0.000095488 -0.000000820 0.000048440 9 1 -0.000153913 -0.000002475 0.000092043 10 1 -0.000083745 0.000002067 -0.000006532 11 1 -0.000083684 -0.000002092 -0.000006564 12 1 -0.000153789 0.000002477 0.000091964 13 1 -0.000037431 -0.000005104 0.000059688 14 1 -0.000037377 0.000005130 0.000059664 15 6 0.001825296 0.000000768 -0.001134296 16 6 0.001825353 -0.000000813 -0.001134355 17 6 0.000407698 -0.000000134 0.000150954 18 1 0.000181161 0.000001461 -0.000120233 19 1 0.000181163 -0.000001460 -0.000120240 20 1 0.000026777 -0.000000049 0.000143456 21 1 -0.000084814 0.000000029 -0.000052944 22 8 0.001733925 -0.000013950 -0.000892947 23 8 0.001733624 0.000013779 -0.000892649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825353 RMS 0.000638872 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004678813 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.96129 # 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 -0.718026 -0.731390 1.476724 2 6 0 -0.717739 0.730634 1.477075 3 6 0 -1.393734 1.420950 0.546438 4 6 0 -2.225933 0.772011 -0.519825 5 6 0 -2.226174 -0.771220 -0.520242 6 6 0 -1.394274 -1.420996 0.545745 7 1 0 -0.132492 -1.227281 2.247739 8 1 0 -0.131996 1.225926 2.248315 9 1 0 -1.381779 2.509216 0.518619 10 1 0 -3.271309 1.132911 -0.409053 11 1 0 -3.271674 -1.131851 -0.409772 12 1 0 -1.382753 -2.509252 0.517409 13 1 0 -1.891820 1.140158 -1.511403 14 1 0 -1.892075 -1.138937 -1.511985 15 6 0 0.961780 -0.672455 -1.273390 16 6 0 0.961945 0.672933 -1.273090 17 6 0 2.421332 -0.000304 0.356882 18 1 0 0.468247 -1.450041 -1.812470 19 1 0 0.468608 1.450880 -1.811827 20 1 0 3.501346 -0.000392 0.162695 21 1 0 2.111030 -0.000504 1.409668 22 8 0 1.839158 1.166966 -0.294547 23 8 0 1.838874 -1.167141 -0.295071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462024 0.000000 3 C 2.440202 1.341488 0.000000 4 C 2.918940 2.502792 1.500198 0.000000 5 C 2.502793 2.918941 2.576117 1.543232 0.000000 6 C 1.341488 2.440202 2.841946 2.576116 1.500198 7 H 1.087760 2.184002 3.390912 4.004881 3.500460 8 H 2.184003 1.087760 2.127534 3.500459 4.004883 9 H 3.443844 2.126720 1.088686 2.192907 3.543091 10 H 3.681172 3.200004 2.126316 1.111454 2.174945 11 H 3.200056 3.681253 3.310256 2.174943 1.111453 12 H 2.126720 3.443844 3.930325 3.543091 2.192906 13 H 3.716099 3.236846 2.135800 1.109230 2.178889 14 H 3.236799 3.716025 3.322420 2.178891 1.109230 15 C 3.223097 3.514897 3.639034 3.579925 3.277200 16 C 3.515097 3.223054 3.069110 3.277163 3.580009 17 C 3.412346 3.412165 4.075614 4.791885 4.791970 18 H 3.569664 4.121044 4.156201 3.723849 3.064402 19 H 4.121283 3.569740 3.005100 3.064423 3.723946 20 H 4.479300 4.479137 5.111681 5.819292 5.819370 21 H 2.922713 2.922506 3.879313 4.809259 4.809355 22 O 3.644221 3.141138 3.350127 4.090441 4.509372 23 O 3.141158 3.643942 4.225649 4.509266 4.090485 6 7 8 9 10 6 C 0.000000 7 H 2.127535 0.000000 8 H 3.390912 2.453207 0.000000 9 H 3.930325 4.302555 2.490108 0.000000 10 H 3.310187 4.741437 4.114067 2.514978 0.000000 11 H 2.126322 4.114115 4.741531 4.206064 2.264762 12 H 1.088686 2.490109 4.302555 5.018468 4.205987 13 H 3.322486 4.778195 4.152086 2.501089 1.765847 14 H 2.135794 4.152044 4.778108 4.206278 2.877506 15 C 3.069293 3.728755 4.147603 4.338963 4.682464 16 C 3.639295 4.147872 3.728646 3.474939 4.344949 17 C 4.075891 3.406293 3.405972 4.559332 5.854656 18 H 3.005163 4.110451 4.900108 4.953007 4.756627 19 H 4.156458 4.900402 4.110484 3.158320 4.006976 20 H 5.111940 4.365483 4.365185 5.501793 6.890582 21 H 3.879603 2.690861 2.690469 4.392309 5.793267 22 O 4.225958 4.010367 3.217930 3.582919 5.111863 23 O 3.350322 3.218041 4.009976 4.954825 5.605104 11 12 13 14 15 11 H 0.000000 12 H 2.514940 0.000000 13 H 2.877431 4.206355 0.000000 14 H 1.765847 2.501122 2.279095 0.000000 15 C 4.344998 3.475287 3.388989 2.901555 0.000000 16 C 4.682531 4.339331 2.901563 3.389008 1.345388 17 C 5.854782 4.559786 4.836778 4.836800 2.289075 18 H 4.006971 3.158555 3.517057 2.399625 1.067155 19 H 4.756676 4.953334 2.399672 3.517084 2.245369 20 H 6.890697 5.502237 5.761050 5.761061 2.993894 21 H 5.793428 4.392773 5.084936 5.084971 2.995178 22 O 5.605215 4.955256 3.924494 4.552081 2.260840 23 O 5.111956 3.583332 4.552051 3.924494 1.403964 16 17 18 19 20 16 C 0.000000 17 C 2.289076 0.000000 18 H 2.245369 3.259196 0.000000 19 H 1.067155 3.259196 2.900920 0.000000 20 H 2.993894 1.097332 3.899031 3.899028 0.000000 21 H 2.995180 1.097564 3.896416 3.896420 1.867597 22 O 1.403965 1.458015 3.321477 2.064255 2.081986 23 O 2.260839 1.458015 2.064254 3.321476 2.081986 21 22 23 21 H 0.000000 22 O 2.083567 0.000000 23 O 2.083565 2.334107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903458 0.8989666 0.8562244 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4798710922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.535672424620E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001038873 0.000000560 0.000521699 2 6 -0.001039216 -0.000000397 0.000521901 3 6 -0.001246837 0.000005706 0.000681596 4 6 -0.000929603 0.000000704 0.000447019 5 6 -0.000929191 -0.000000666 0.000446774 6 6 -0.001246142 -0.000005588 0.000681145 7 1 -0.000091013 0.000000778 0.000046921 8 1 -0.000091060 -0.000000762 0.000046950 9 1 -0.000129992 -0.000001649 0.000075898 10 1 -0.000076549 0.000001695 0.000000047 11 1 -0.000076494 -0.000001721 0.000000014 12 1 -0.000129886 0.000001651 0.000075831 13 1 -0.000040205 -0.000003943 0.000051819 14 1 -0.000040154 0.000003970 0.000051798 15 6 0.001635758 0.000000643 -0.001001377 16 6 0.001635809 -0.000000692 -0.001001428 17 6 0.000393040 -0.000000116 0.000107946 18 1 0.000162186 0.000001425 -0.000105983 19 1 0.000162188 -0.000001425 -0.000105989 20 1 0.000022362 -0.000000041 0.000124441 21 1 -0.000070578 0.000000026 -0.000052723 22 8 0.001582337 -0.000013905 -0.000807261 23 8 0.001582114 0.000013747 -0.000807036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635809 RMS 0.000575916 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004983769 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21915 # 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 -0.726664 -0.731385 1.481067 2 6 0 -0.726379 0.730630 1.481419 3 6 0 -1.403800 1.420972 0.551909 4 6 0 -2.233548 0.772000 -0.516155 5 6 0 -2.233785 -0.771208 -0.516574 6 6 0 -1.404334 -1.421016 0.551212 7 1 0 -0.141576 -1.227206 2.252466 8 1 0 -0.141085 1.225853 2.253044 9 1 0 -1.394074 2.509310 0.525707 10 1 0 -3.279129 1.133149 -0.408775 11 1 0 -3.279489 -1.132092 -0.409498 12 1 0 -1.395038 -2.509345 0.524491 13 1 0 -1.895822 1.139858 -1.506689 14 1 0 -1.896071 -1.138634 -1.507274 15 6 0 0.975082 -0.672453 -1.281536 16 6 0 0.975247 0.672931 -1.281237 17 6 0 2.424657 -0.000305 0.357641 18 1 0 0.483748 -1.449970 -1.822717 19 1 0 0.484109 1.450808 -1.822074 20 1 0 3.506471 -0.000397 0.174135 21 1 0 2.103759 -0.000502 1.407334 22 8 0 1.848857 1.166954 -0.299535 23 8 0 1.848571 -1.167129 -0.300058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462015 0.000000 3 C 2.440182 1.341439 0.000000 4 C 2.918863 2.502712 1.500136 0.000000 5 C 2.502713 2.918864 2.576080 1.543208 0.000000 6 C 1.341439 2.440182 2.841988 2.576080 1.500136 7 H 1.087760 2.183948 3.390862 4.004801 3.500408 8 H 2.183949 1.087760 2.127529 3.500407 4.004802 9 H 3.443872 2.126712 1.088697 2.192816 3.543059 10 H 3.682808 3.201779 2.126645 1.111396 2.175073 11 H 3.201831 3.682889 3.310687 2.175071 1.111395 12 H 2.126712 3.443872 3.930423 3.543059 2.192814 13 H 3.714185 3.234788 2.135167 1.109296 2.178697 14 H 3.234741 3.714110 3.321769 2.178699 1.109297 15 C 3.245210 3.535185 3.661015 3.601049 3.300265 16 C 3.535382 3.245170 3.095134 3.300232 3.601130 17 C 3.424527 3.424350 4.088380 4.801962 4.802044 18 H 3.591162 4.139654 4.176600 3.745390 3.090584 19 H 4.139889 3.591240 3.033296 3.090609 3.745482 20 H 4.490194 4.490035 5.125793 5.832745 5.832819 21 H 2.924195 2.923991 3.880117 4.807161 4.807255 22 O 3.661631 3.161331 3.371833 4.107181 4.524550 23 O 3.161347 3.661355 4.242880 4.524446 4.107222 6 7 8 9 10 6 C 0.000000 7 H 2.127530 0.000000 8 H 3.390863 2.453060 0.000000 9 H 3.930423 4.302557 2.490168 0.000000 10 H 3.310618 4.743176 4.115969 2.514062 0.000000 11 H 2.126651 4.116017 4.743271 4.205854 2.265241 12 H 1.088697 2.490169 4.302558 5.018656 4.205776 13 H 3.321836 4.776151 4.149951 2.501557 1.766069 14 H 2.135161 4.149909 4.776063 4.206247 2.877595 15 C 3.095308 3.747512 4.164452 4.359203 4.703214 16 C 3.661269 4.164717 3.747408 3.500146 4.367231 17 C 4.088650 3.417777 3.417463 4.572650 5.865602 18 H 3.033353 4.128894 4.915513 4.971640 4.778177 19 H 4.176851 4.915803 4.128930 3.187487 4.032404 20 H 5.126047 4.374102 4.373810 5.517026 6.904280 21 H 3.880402 2.694547 2.694160 4.394458 5.793005 22 O 4.243184 4.025734 3.237128 3.605488 5.129261 23 O 3.372019 3.237233 4.025348 4.971202 5.621069 11 12 13 14 15 11 H 0.000000 12 H 2.514024 0.000000 13 H 2.877520 4.206324 0.000000 14 H 1.766069 2.501590 2.278492 0.000000 15 C 4.367275 3.500482 3.402536 2.917499 0.000000 16 C 4.703277 4.359563 2.917514 3.402548 1.345384 17 C 5.865724 4.573094 4.841718 4.841734 2.289094 18 H 4.032392 3.187710 3.531208 2.420738 1.067153 19 H 4.778223 4.971959 2.420791 3.531228 2.245323 20 H 6.904391 5.517460 5.771492 5.771498 2.996427 21 H 5.793162 4.394916 5.078247 5.078280 2.992566 22 O 5.621177 4.971625 3.934536 4.560577 2.260803 23 O 5.129348 3.605888 4.560551 3.934531 1.403919 16 17 18 19 20 16 C 0.000000 17 C 2.289094 0.000000 18 H 2.245323 3.259235 0.000000 19 H 1.067153 3.259235 2.900778 0.000000 20 H 2.996426 1.097267 3.901991 3.901989 0.000000 21 H 2.992568 1.097648 3.893407 3.893410 1.867720 22 O 1.403920 1.458054 3.321430 2.064276 2.082008 23 O 2.260802 1.458053 2.064275 3.321429 2.082008 21 22 23 21 H 0.000000 22 O 2.083586 0.000000 23 O 2.083585 2.334084 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866434 0.8909607 0.8497943 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9482999361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.539080455202E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000966660 0.000000960 0.000489657 2 6 -0.000966949 -0.000000811 0.000489828 3 6 -0.001099341 0.000003975 0.000590907 4 6 -0.000843271 0.000000482 0.000402520 5 6 -0.000842894 -0.000000447 0.000402291 6 6 -0.001098737 -0.000003870 0.000590523 7 1 -0.000085683 0.000000718 0.000044673 8 1 -0.000085721 -0.000000702 0.000044695 9 1 -0.000110759 -0.000001081 0.000063219 10 1 -0.000069562 0.000001379 0.000004064 11 1 -0.000069511 -0.000001405 0.000004029 12 1 -0.000110668 0.000001084 0.000063162 13 1 -0.000040730 -0.000003065 0.000045131 14 1 -0.000040679 0.000003092 0.000045112 15 6 0.001465117 0.000000524 -0.000884713 16 6 0.001465155 -0.000000577 -0.000884752 17 6 0.000379350 -0.000000101 0.000069531 18 1 0.000145154 0.000001377 -0.000093434 19 1 0.000145154 -0.000001378 -0.000093438 20 1 0.000019147 -0.000000034 0.000106321 21 1 -0.000057092 0.000000022 -0.000051295 22 8 0.001434671 -0.000013545 -0.000724100 23 8 0.001434509 0.000013401 -0.000723932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465155 RMS 0.000518164 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005237314 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.47702 # 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 -0.735585 -0.731379 1.485580 2 6 0 -0.735303 0.730625 1.485933 3 6 0 -1.413704 1.420984 0.557212 4 6 0 -2.241228 0.771989 -0.512484 5 6 0 -2.241462 -0.771198 -0.512906 6 6 0 -1.414233 -1.421028 0.556511 7 1 0 -0.151053 -1.227129 2.257444 8 1 0 -0.150565 1.225778 2.258025 9 1 0 -1.405801 2.509379 0.532328 10 1 0 -3.286985 1.133361 -0.408129 11 1 0 -3.287340 -1.132307 -0.408856 12 1 0 -1.406755 -2.509413 0.531106 13 1 0 -1.900260 1.139591 -1.502070 14 1 0 -1.900504 -1.138365 -1.502658 15 6 0 0.988350 -0.672453 -1.289560 16 6 0 0.988516 0.672929 -1.289260 17 6 0 2.428234 -0.000306 0.358145 18 1 0 0.499194 -1.449899 -1.832811 19 1 0 0.499556 1.450738 -1.832169 20 1 0 3.511682 -0.000400 0.184943 21 1 0 2.097148 -0.000501 1.404755 22 8 0 1.858625 1.166940 -0.304507 23 8 0 1.858339 -1.167116 -0.305029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462004 0.000000 3 C 2.440160 1.341397 0.000000 4 C 2.918790 2.502637 1.500080 0.000000 5 C 2.502637 2.918791 2.576043 1.543187 0.000000 6 C 1.341397 2.440160 2.842012 2.576043 1.500080 7 H 1.087760 2.183891 3.390809 4.004723 3.500360 8 H 2.183892 1.087759 2.127531 3.500359 4.004724 9 H 3.443892 2.126710 1.088708 2.192737 3.543025 10 H 3.684159 3.203240 2.126921 1.111345 2.175188 11 H 3.203292 3.684241 3.311057 2.175186 1.111345 12 H 2.126710 3.443892 3.930491 3.543025 2.192736 13 H 3.712553 3.233039 2.134610 1.109356 2.178527 14 H 3.232992 3.712478 3.321190 2.178529 1.109357 15 C 3.267541 3.555695 3.682785 3.622213 3.323346 16 C 3.555888 3.267503 3.120850 3.323317 3.622290 17 C 3.437344 3.437170 4.101242 4.812309 4.812387 18 H 3.612848 4.158453 4.196828 3.766957 3.116726 19 H 4.158685 3.612926 3.061141 3.116755 3.767046 20 H 4.501696 4.501539 5.139878 5.846278 5.846348 21 H 2.926618 2.926417 3.881370 4.805627 4.805719 22 O 3.679395 3.181903 3.393410 4.124080 4.539881 23 O 3.181915 3.679122 4.260045 4.539781 4.124116 6 7 8 9 10 6 C 0.000000 7 H 2.127532 0.000000 8 H 3.390809 2.452908 0.000000 9 H 3.930490 4.302547 2.490236 0.000000 10 H 3.310987 4.744604 4.117529 2.513312 0.000000 11 H 2.126928 4.117577 4.744699 4.205698 2.265669 12 H 1.088708 2.490238 4.302548 5.018793 4.205619 13 H 3.321258 4.774415 4.148153 2.501916 1.766283 14 H 2.134604 4.148111 4.774326 4.206178 2.877684 15 C 3.121017 3.766582 4.181598 4.378960 4.724021 16 C 3.683033 4.181860 3.766481 3.524696 4.389567 17 C 4.101506 3.430037 3.429728 4.585705 5.876744 18 H 3.061192 4.147606 4.931164 4.989867 4.799803 19 H 4.197073 4.931450 4.147643 3.215890 4.057895 20 H 5.140125 4.383577 4.383291 5.531845 6.918022 21 H 3.881651 2.699279 2.698897 4.396735 5.793193 22 O 4.260343 4.041530 3.256820 3.627522 5.146763 23 O 3.393589 3.256919 4.041148 4.987222 5.637126 11 12 13 14 15 11 H 0.000000 12 H 2.513274 0.000000 13 H 2.877609 4.206256 0.000000 14 H 1.766283 2.501951 2.277956 0.000000 15 C 4.389604 3.525021 3.416538 2.933932 0.000000 16 C 4.724080 4.379311 2.933954 3.416542 1.345382 17 C 5.876862 4.586140 4.847229 4.847240 2.289100 18 H 4.057876 3.216103 3.545734 2.442254 1.067154 19 H 4.799846 4.990179 2.442313 3.545746 2.245280 20 H 6.918129 5.532269 5.782275 5.782276 2.998836 21 H 5.793348 4.397186 5.072348 5.072377 2.990031 22 O 5.637232 4.987637 3.945139 4.569578 2.260768 23 O 5.146844 3.627909 4.569559 3.945128 1.403878 16 17 18 19 20 16 C 0.000000 17 C 2.289100 0.000000 18 H 2.245281 3.259264 0.000000 19 H 1.067154 3.259265 2.900638 0.000000 20 H 2.998836 1.097204 3.904800 3.904798 0.000000 21 H 2.990032 1.097730 3.890507 3.890510 1.867845 22 O 1.403879 1.458089 3.321387 2.064307 2.082028 23 O 2.260768 1.458089 2.064306 3.321386 2.082028 21 22 23 21 H 0.000000 22 O 2.083599 0.000000 23 O 2.083598 2.334055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830385 0.8829951 0.8433522 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4175479097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.542138815082E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000892013 0.000001103 0.000454645 2 6 -0.000892254 -0.000000967 0.000454787 3 6 -0.000972313 0.000002852 0.000515148 4 6 -0.000761169 0.000000379 0.000360323 5 6 -0.000760820 -0.000000346 0.000360110 6 6 -0.000971794 -0.000002757 0.000514820 7 1 -0.000079759 0.000000656 0.000041889 8 1 -0.000079789 -0.000000642 0.000041906 9 1 -0.000095226 -0.000000717 0.000053257 10 1 -0.000062848 0.000001112 0.000006213 11 1 -0.000062802 -0.000001136 0.000006178 12 1 -0.000095148 0.000000722 0.000053209 13 1 -0.000039660 -0.000002408 0.000039445 14 1 -0.000039609 0.000002436 0.000039429 15 6 0.001311025 0.000000410 -0.000781813 16 6 0.001311052 -0.000000464 -0.000781842 17 6 0.000365544 -0.000000086 0.000036358 18 1 0.000129849 0.000001325 -0.000082354 19 1 0.000129850 -0.000001327 -0.000082359 20 1 0.000016898 -0.000000028 0.000089517 21 1 -0.000044745 0.000000018 -0.000048892 22 8 0.001292920 -0.000012886 -0.000645047 23 8 0.001292811 0.000012754 -0.000644928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311052 RMS 0.000465132 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005423162 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73489 # 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 -0.744744 -0.731372 1.490232 2 6 0 -0.744464 0.730620 1.490586 3 6 0 -1.423494 1.420991 0.562386 4 6 0 -2.248952 0.771980 -0.508825 5 6 0 -2.249183 -0.771188 -0.509249 6 6 0 -1.424018 -1.421034 0.561683 7 1 0 -0.160853 -1.227050 2.262626 8 1 0 -0.160369 1.225701 2.263209 9 1 0 -1.417105 2.509430 0.538593 10 1 0 -3.294865 1.133552 -0.407227 11 1 0 -3.295214 -1.132502 -0.407959 12 1 0 -1.418050 -2.509463 0.537366 13 1 0 -1.905018 1.139353 -1.497533 14 1 0 -1.905256 -1.138123 -1.498122 15 6 0 1.001594 -0.672453 -1.297478 16 6 0 1.001760 0.672929 -1.297179 17 6 0 2.432081 -0.000307 0.358386 18 1 0 0.514603 -1.449831 -1.842775 19 1 0 0.514964 1.450669 -1.842133 20 1 0 3.516996 -0.000404 0.195032 21 1 0 2.091286 -0.000499 1.401957 22 8 0 1.868427 1.166923 -0.309438 23 8 0 1.868140 -1.167100 -0.309960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461992 0.000000 3 C 2.440137 1.341361 0.000000 4 C 2.918722 2.502567 1.500030 0.000000 5 C 2.502568 2.918724 2.576008 1.543169 0.000000 6 C 1.341361 2.440137 2.842025 2.576007 1.500030 7 H 1.087759 2.183832 3.390752 4.004650 3.500318 8 H 2.183833 1.087759 2.127539 3.500316 4.004652 9 H 3.443906 2.126712 1.088718 2.192667 3.542991 10 H 3.685297 3.204465 2.127158 1.111301 2.175293 11 H 3.204517 3.685379 3.311379 2.175291 1.111301 12 H 2.126711 3.443906 3.930538 3.542991 2.192666 13 H 3.711143 3.231533 2.134116 1.109412 2.178376 14 H 3.231485 3.711067 3.320671 2.178378 1.109413 15 C 3.290059 3.576400 3.704410 3.643406 3.346431 16 C 3.576590 3.290024 3.146337 3.346407 3.643479 17 C 3.450760 3.450590 4.114263 4.822919 4.822995 18 H 3.634703 4.177429 4.216947 3.788549 3.142826 19 H 4.177657 3.634783 3.088724 3.142859 3.788633 20 H 4.513788 4.513635 5.154004 5.859876 5.859943 21 H 2.930023 2.929824 3.883194 4.804735 4.804825 22 O 3.697431 3.202756 3.414875 4.141080 4.555316 23 O 3.202765 3.697162 4.277155 4.555219 4.141111 6 7 8 9 10 6 C 0.000000 7 H 2.127540 0.000000 8 H 3.390753 2.452752 0.000000 9 H 3.930538 4.302528 2.490310 0.000000 10 H 3.311308 4.745798 4.118833 2.512688 0.000000 11 H 2.127165 4.118881 4.745894 4.205582 2.266054 12 H 1.088718 2.490311 4.302528 5.018894 4.205503 13 H 3.320739 4.772921 4.146617 2.502195 1.766486 14 H 2.134110 4.146574 4.772830 4.206085 2.877773 15 C 3.146497 3.785921 4.199004 4.398368 4.744867 16 C 3.704652 4.199262 3.785823 3.548761 4.411936 17 C 4.114522 3.443012 3.442708 4.598640 5.888099 18 H 3.088770 4.166556 4.947035 5.007810 4.821485 19 H 4.217186 4.947318 4.166595 3.243721 4.083420 20 H 5.154245 4.393880 4.393598 5.546409 6.931812 21 H 3.883470 2.705053 2.704676 4.399312 5.793949 22 O 4.277448 4.057659 3.276885 3.649137 5.164326 23 O 3.415047 3.276980 4.057282 5.002974 5.653236 11 12 13 14 15 11 H 0.000000 12 H 2.512649 0.000000 13 H 2.877697 4.206163 0.000000 14 H 1.766486 2.502230 2.277476 0.000000 15 C 4.411966 3.549075 3.430898 2.950742 0.000000 16 C 4.744922 4.398711 2.950772 3.430893 1.345383 17 C 5.888213 4.599066 4.853214 4.853219 2.289095 18 H 4.083393 3.243923 3.560566 2.464074 1.067157 19 H 4.821523 5.008114 2.464139 3.560569 2.245241 20 H 6.931915 5.546823 5.793277 5.793271 3.001080 21 H 5.794101 4.399757 5.067223 5.067247 2.987624 22 O 5.653339 5.003381 3.956162 4.578961 2.260736 23 O 5.164399 3.649512 4.578949 3.956145 1.403841 16 17 18 19 20 16 C 0.000000 17 C 2.289096 0.000000 18 H 2.245241 3.259286 0.000000 19 H 1.067157 3.259287 2.900500 0.000000 20 H 3.001080 1.097144 3.907410 3.907409 0.000000 21 H 2.987625 1.097807 3.887772 3.887775 1.867971 22 O 1.403842 1.458123 3.321349 2.064346 2.082048 23 O 2.260735 1.458123 2.064345 3.321348 2.082048 21 22 23 21 H 0.000000 22 O 2.083606 0.000000 23 O 2.083605 2.334023 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795272 0.8750765 0.8369052 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8879397751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.544878010124E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000816928 0.000001089 0.000418105 2 6 -0.000817127 -0.000000966 0.000418221 3 6 -0.000861824 0.000002110 0.000451125 4 6 -0.000683872 0.000000352 0.000320864 5 6 -0.000683547 -0.000000321 0.000320662 6 6 -0.000861380 -0.000002024 0.000450850 7 1 -0.000073518 0.000000594 0.000038778 8 1 -0.000073542 -0.000000582 0.000038792 9 1 -0.000082535 -0.000000498 0.000045358 10 1 -0.000056469 0.000000889 0.000007094 11 1 -0.000056425 -0.000000913 0.000007056 12 1 -0.000082470 0.000000502 0.000045318 13 1 -0.000037554 -0.000001921 0.000034585 14 1 -0.000037503 0.000001948 0.000034571 15 6 0.001171491 0.000000300 -0.000690618 16 6 0.001171505 -0.000000355 -0.000690637 17 6 0.000350772 -0.000000074 0.000008761 18 1 0.000116067 0.000001275 -0.000072538 19 1 0.000116066 -0.000001277 -0.000072540 20 1 0.000015358 -0.000000022 0.000074334 21 1 -0.000033805 0.000000015 -0.000045777 22 8 0.001158654 -0.000011991 -0.000571225 23 8 0.001158585 0.000011868 -0.000571140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171505 RMS 0.000416440 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005538931 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99276 # 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 -0.754099 -0.731366 1.494997 2 6 0 -0.753822 0.730614 1.495353 3 6 0 -1.433211 1.420994 0.567467 4 6 0 -2.256703 0.771972 -0.505187 5 6 0 -2.256930 -0.771180 -0.505613 6 6 0 -1.433730 -1.421035 0.566761 7 1 0 -0.170916 -1.226970 2.267971 8 1 0 -0.170435 1.225622 2.268555 9 1 0 -1.428105 2.509469 0.544596 10 1 0 -3.302759 1.133726 -0.406159 11 1 0 -3.303102 -1.132679 -0.406896 12 1 0 -1.429042 -2.509501 0.543363 13 1 0 -1.910003 1.139138 -1.493064 14 1 0 -1.910233 -1.137904 -1.493656 15 6 0 1.014823 -0.672454 -1.305306 16 6 0 1.014989 0.672930 -1.305007 17 6 0 2.436205 -0.000308 0.358362 18 1 0 0.529989 -1.449764 -1.852628 19 1 0 0.530350 1.450602 -1.851986 20 1 0 3.522428 -0.000407 0.204349 21 1 0 2.086227 -0.000498 1.398966 22 8 0 1.878233 1.166906 -0.314314 23 8 0 1.877946 -1.167084 -0.314834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461980 0.000000 3 C 2.440114 1.341330 0.000000 4 C 2.918661 2.502503 1.499985 0.000000 5 C 2.502504 2.918662 2.575974 1.543152 0.000000 6 C 1.341329 2.440114 2.842029 2.575973 1.499985 7 H 1.087757 2.183771 3.390695 4.004583 3.500281 8 H 2.183772 1.087757 2.127551 3.500280 4.004584 9 H 3.443916 2.126716 1.088728 2.192604 3.542958 10 H 3.686275 3.205515 2.127365 1.111262 2.175388 11 H 3.205568 3.686359 3.311664 2.175386 1.111261 12 H 2.126716 3.443916 3.930571 3.542958 2.192604 13 H 3.709906 3.230214 2.133673 1.109465 2.178241 14 H 3.230165 3.709828 3.320201 2.178243 1.109465 15 C 3.312740 3.597276 3.725946 3.664621 3.369514 16 C 3.597463 3.312708 3.171662 3.369495 3.664689 17 C 3.464740 3.464572 4.127493 4.833789 4.833861 18 H 3.656716 4.196569 4.237011 3.810166 3.168887 19 H 4.196794 3.656795 3.116119 3.168923 3.810245 20 H 4.526451 4.526300 5.168229 5.873532 5.873595 21 H 2.934424 2.934228 3.885675 4.804535 4.804622 22 O 3.715671 3.223811 3.436242 4.158137 4.570815 23 O 3.223817 3.715405 4.294224 4.570722 4.158165 6 7 8 9 10 6 C 0.000000 7 H 2.127552 0.000000 8 H 3.390696 2.452593 0.000000 9 H 3.930571 4.302502 2.490388 0.000000 10 H 3.311592 4.746820 4.119951 2.512157 0.000000 11 H 2.127371 4.119999 4.746918 4.205495 2.266404 12 H 1.088727 2.490389 4.302502 5.018970 4.205414 13 H 3.320271 4.771611 4.145281 2.502417 1.766680 14 H 2.133667 4.145238 4.771519 4.205978 2.877860 15 C 3.171816 3.805492 4.216636 4.417541 4.765738 16 C 3.726182 4.216890 3.805397 3.572481 4.434322 17 C 4.127746 3.456644 3.456344 4.611568 5.899680 18 H 3.116161 4.185719 4.963108 5.025569 4.843206 19 H 4.237245 4.963387 4.185759 3.271139 4.108960 20 H 5.168465 4.404973 4.404695 5.560848 6.945657 21 H 3.885948 2.711844 2.711472 4.402319 5.795352 22 O 4.294512 4.074046 3.297227 3.670433 5.181912 23 O 3.436407 3.297318 4.073673 5.018529 5.669370 11 12 13 14 15 11 H 0.000000 12 H 2.512117 0.000000 13 H 2.877783 4.206058 0.000000 14 H 1.766679 2.502453 2.277043 0.000000 15 C 4.434346 3.572785 3.445538 2.967840 0.000000 16 C 4.765788 4.417876 2.967878 3.445524 1.345384 17 C 5.899790 4.611985 4.859593 4.859590 2.289082 18 H 4.108926 3.271333 3.575649 2.486122 1.067162 19 H 4.843241 5.025866 2.486194 3.575642 2.245204 20 H 6.945756 5.561253 5.804403 5.804389 3.003130 21 H 5.795502 4.402757 5.062852 5.062870 2.985384 22 O 5.669470 5.018929 3.967488 4.588625 2.260705 23 O 5.181980 3.670798 4.588621 3.967464 1.403806 16 17 18 19 20 16 C 0.000000 17 C 2.289082 0.000000 18 H 2.245205 3.259303 0.000000 19 H 1.067162 3.259303 2.900366 0.000000 20 H 3.003130 1.097088 3.909793 3.909792 0.000000 21 H 2.985385 1.097880 3.885243 3.885245 1.868096 22 O 1.403807 1.458154 3.321315 2.064390 2.082068 23 O 2.260705 1.458154 2.064389 3.321314 2.082068 21 22 23 21 H 0.000000 22 O 2.083608 0.000000 23 O 2.083606 2.333990 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761061 0.8672105 0.8304595 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3597570058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= -0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547325609170E-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=1.98D-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 -0.000743031 0.000000995 0.000381260 2 6 -0.000743189 -0.000000884 0.000381350 3 6 -0.000764611 0.000001609 0.000396221 4 6 -0.000611773 0.000000373 0.000284425 5 6 -0.000611465 -0.000000343 0.000284230 6 6 -0.000764232 -0.000001531 0.000395991 7 1 -0.000067185 0.000000531 0.000035510 8 1 -0.000067203 -0.000000520 0.000035519 9 1 -0.000071983 -0.000000371 0.000038982 10 1 -0.000050474 0.000000701 0.000007181 11 1 -0.000050433 -0.000000724 0.000007142 12 1 -0.000071928 0.000000375 0.000038950 13 1 -0.000034862 -0.000001557 0.000030399 14 1 -0.000034811 0.000001585 0.000030388 15 6 0.001044839 0.000000198 -0.000609443 16 6 0.001044841 -0.000000254 -0.000609453 17 6 0.000334461 -0.000000063 -0.000013226 18 1 0.000103619 0.000001230 -0.000063802 19 1 0.000103618 -0.000001232 -0.000063804 20 1 0.000014271 -0.000000018 0.000060954 21 1 -0.000024419 0.000000012 -0.000042216 22 8 0.001032993 -0.000010944 -0.000503307 23 8 0.001032957 0.000010833 -0.000503253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044841 RMS 0.000371777 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005594901 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25064 # 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 -0.763617 -0.731359 1.499853 2 6 0 -0.763342 0.730609 1.500210 3 6 0 -1.442883 1.420993 0.572479 4 6 0 -2.264471 0.771965 -0.501575 5 6 0 -2.264694 -0.771173 -0.502003 6 6 0 -1.443398 -1.421034 0.571770 7 1 0 -0.181195 -1.226889 2.273445 8 1 0 -0.180716 1.225543 2.274030 9 1 0 -1.438894 2.509499 0.550407 10 1 0 -3.310659 1.133884 -0.404991 11 1 0 -3.310997 -1.132841 -0.405735 12 1 0 -1.439823 -2.509530 0.549169 13 1 0 -1.915147 1.138943 -1.488652 14 1 0 -1.915368 -1.137705 -1.489247 15 6 0 1.028044 -0.672456 -1.313056 16 6 0 1.028211 0.672931 -1.312757 17 6 0 2.440605 -0.000309 0.358080 18 1 0 0.545365 -1.449700 -1.862386 19 1 0 0.545726 1.450538 -1.861744 20 1 0 3.527990 -0.000410 0.212878 21 1 0 2.081991 -0.000497 1.395811 22 8 0 1.888024 1.166888 -0.319122 23 8 0 1.887736 -1.167067 -0.319642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461968 0.000000 3 C 2.440091 1.341302 0.000000 4 C 2.918605 2.502447 1.499945 0.000000 5 C 2.502448 2.918606 2.575942 1.543138 0.000000 6 C 1.341302 2.440091 2.842028 2.575942 1.499945 7 H 1.087755 2.183709 3.390638 4.004522 3.500251 8 H 2.183710 1.087755 2.127568 3.500250 4.004523 9 H 3.443923 2.126722 1.088737 2.192548 3.542925 10 H 3.687138 3.206438 2.127549 1.111226 2.175476 11 H 3.206492 3.687223 3.311921 2.175474 1.111225 12 H 2.126722 3.443923 3.930594 3.542925 2.192547 13 H 3.708802 3.229038 2.133271 1.109514 2.178119 14 H 3.228988 3.708721 3.319773 2.178121 1.109515 15 C 3.335562 3.618303 3.747433 3.685853 3.392591 16 C 3.618487 3.335531 3.196876 3.392577 3.685916 17 C 3.479241 3.479077 4.140960 4.844910 4.844978 18 H 3.678872 4.215864 4.257063 3.831812 3.194914 19 H 4.216086 3.678952 3.143387 3.194954 3.831886 20 H 4.539656 4.539508 5.182594 5.887241 5.887301 21 H 2.939808 2.939615 3.888862 4.805050 4.805134 22 O 3.734061 3.245003 3.457523 4.175221 4.586348 23 O 3.245008 3.733798 4.311260 4.586259 4.175244 6 7 8 9 10 6 C 0.000000 7 H 2.127568 0.000000 8 H 3.390638 2.452432 0.000000 9 H 3.930594 4.302472 2.490469 0.000000 10 H 3.311848 4.747717 4.120935 2.511694 0.000000 11 H 2.127556 4.120984 4.747818 4.205427 2.266726 12 H 1.088737 2.490470 4.302472 5.019030 4.205344 13 H 3.319845 4.770443 4.144096 2.502599 1.766862 14 H 2.133265 4.144051 4.770347 4.205867 2.877945 15 C 3.197024 3.825264 4.234465 4.436566 4.786627 16 C 3.747663 4.234716 3.825170 3.595965 4.456715 17 C 4.141208 3.470872 3.470576 4.624569 5.911490 18 H 3.143424 4.205072 4.979364 5.043225 4.864960 19 H 4.257291 4.979640 4.205112 3.298271 4.134502 20 H 5.182824 4.416813 4.416538 5.575258 6.959562 21 H 3.889131 2.719612 2.719244 4.405840 5.797447 22 O 4.311543 4.090628 3.317765 3.691486 5.199497 23 O 3.457682 3.317854 4.090259 5.033944 5.685506 11 12 13 14 15 11 H 0.000000 12 H 2.511654 0.000000 13 H 2.877866 4.205949 0.000000 14 H 1.766862 2.502636 2.276649 0.000000 15 C 4.456732 3.596261 3.460401 2.985159 0.000000 16 C 4.786671 4.436893 2.985207 3.460377 1.345387 17 C 5.911596 4.624979 4.866302 4.866291 2.289062 18 H 4.134460 3.298456 3.590943 2.508343 1.067169 19 H 4.864989 5.043515 2.508423 3.590925 2.245171 20 H 6.959656 5.575656 5.815588 5.815566 3.004970 21 H 5.797593 4.406271 5.059206 5.059218 2.983336 22 O 5.685602 5.034337 3.979031 4.598493 2.260676 23 O 5.199558 3.691841 4.598499 3.979000 1.403774 16 17 18 19 20 16 C 0.000000 17 C 2.289063 0.000000 18 H 2.245171 3.259316 0.000000 19 H 1.067169 3.259316 2.900238 0.000000 20 H 3.004970 1.097037 3.911932 3.911931 0.000000 21 H 2.983337 1.097948 3.882945 3.882947 1.868219 22 O 1.403775 1.458183 3.321284 2.064438 2.082090 23 O 2.260676 1.458183 2.064437 3.321284 2.082090 21 22 23 21 H 0.000000 22 O 2.083605 0.000000 23 O 2.083603 2.333956 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727722 0.8594020 0.8240208 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8332619171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.549506785366E-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000671549 0.000000868 0.000345051 2 6 -0.000671674 -0.000000768 0.000345119 3 6 -0.000678097 0.000001260 0.000348405 4 6 -0.000545073 0.000000417 0.000251134 5 6 -0.000544775 -0.000000389 0.000250944 6 6 -0.000677783 -0.000001188 0.000348216 7 1 -0.000060935 0.000000470 0.000032218 8 1 -0.000060947 -0.000000460 0.000032223 9 1 -0.000063021 -0.000000299 0.000033716 10 1 -0.000044896 0.000000543 0.000006832 11 1 -0.000044855 -0.000000567 0.000006788 12 1 -0.000062977 0.000000303 0.000033690 13 1 -0.000031922 -0.000001281 0.000026759 14 1 -0.000031868 0.000001310 0.000026749 15 6 0.000929685 0.000000103 -0.000536917 16 6 0.000929681 -0.000000158 -0.000536922 17 6 0.000316339 -0.000000054 -0.000029835 18 1 0.000092345 0.000001191 -0.000055999 19 1 0.000092342 -0.000001194 -0.000055999 20 1 0.000013415 -0.000000015 0.000049433 21 1 -0.000016622 0.000000010 -0.000038451 22 8 0.000916596 -0.000009846 -0.000441592 23 8 0.000916591 0.000009743 -0.000441562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929685 RMS 0.000330868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005609074 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.50851 # 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 -0.773271 -0.731352 1.504781 2 6 0 -0.772997 0.730603 1.505139 3 6 0 -1.452531 1.420992 0.577440 4 6 0 -2.272248 0.771959 -0.497990 5 6 0 -2.272466 -0.771166 -0.498422 6 6 0 -1.453041 -1.421031 0.576728 7 1 0 -0.191648 -1.226807 2.279020 8 1 0 -0.191171 1.225463 2.279606 9 1 0 -1.449534 2.509523 0.556076 10 1 0 -3.318563 1.134031 -0.403763 11 1 0 -3.318894 -1.132992 -0.404515 12 1 0 -1.450456 -2.509553 0.554834 13 1 0 -1.920403 1.138765 -1.484289 14 1 0 -1.920614 -1.137522 -1.484886 15 6 0 1.041262 -0.672459 -1.320738 16 6 0 1.041428 0.672933 -1.320440 17 6 0 2.445274 -0.000310 0.357554 18 1 0 0.560741 -1.449639 -1.872064 19 1 0 0.561101 1.450476 -1.871421 20 1 0 3.533686 -0.000413 0.220631 21 1 0 2.078568 -0.000496 1.392519 22 8 0 1.897785 1.166871 -0.323859 23 8 0 1.897498 -1.167051 -0.324378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461955 0.000000 3 C 2.440069 1.341278 0.000000 4 C 2.918556 2.502397 1.499909 0.000000 5 C 2.502397 2.918557 2.575913 1.543125 0.000000 6 C 1.341278 2.440069 2.842023 2.575912 1.499910 7 H 1.087753 2.183647 3.390581 4.004466 3.500227 8 H 2.183648 1.087753 2.127587 3.500226 4.004467 9 H 3.443929 2.126730 1.088745 2.192496 3.542894 10 H 3.687913 3.207268 2.127717 1.111193 2.175558 11 H 3.207323 3.688002 3.312156 2.175556 1.111192 12 H 2.126730 3.443929 3.930610 3.542894 2.192496 13 H 3.707801 3.227974 2.132905 1.109562 2.178008 14 H 3.227922 3.707718 3.319380 2.178010 1.109562 15 C 3.358505 3.639464 3.768901 3.707102 3.415661 16 C 3.639646 3.358475 3.222013 3.415652 3.707159 17 C 3.494222 3.494060 4.154676 4.856271 4.856335 18 H 3.701162 4.235305 4.277131 3.853492 3.220913 19 H 4.235524 3.701242 3.170568 3.220957 3.853560 20 H 4.553371 4.553226 5.197120 5.901004 5.901059 21 H 2.946139 2.945948 3.892767 4.806278 4.806359 22 O 3.752561 3.266288 3.478726 4.192309 4.601897 23 O 3.266292 3.752302 4.328271 4.601813 4.192328 6 7 8 9 10 6 C 0.000000 7 H 2.127588 0.000000 8 H 3.390581 2.452271 0.000000 9 H 3.930610 4.302439 2.490551 0.000000 10 H 3.312080 4.748523 4.121821 2.511282 0.000000 11 H 2.127724 4.121871 4.748628 4.205372 2.267023 12 H 1.088745 2.490552 4.302439 5.019076 4.205286 13 H 3.319454 4.769384 4.143026 2.502755 1.767033 14 H 2.132898 4.142980 4.769284 4.205756 2.878027 15 C 3.222155 3.845209 4.252467 4.455503 4.807527 16 C 3.769125 4.252717 3.845116 3.619291 4.479110 17 C 4.154918 3.485640 3.485347 4.637694 5.923525 18 H 3.170602 4.224599 4.995788 5.060833 4.886742 19 H 4.277354 4.996062 4.224638 3.325203 4.160042 20 H 5.197346 4.429348 4.429076 5.589704 6.973532 21 H 3.893032 2.728297 2.727932 4.409914 5.800241 22 O 4.328548 4.107360 3.338442 3.712351 5.217063 23 O 3.478880 3.338530 4.106994 5.049260 5.701628 11 12 13 14 15 11 H 0.000000 12 H 2.511241 0.000000 13 H 2.877945 4.205841 0.000000 14 H 1.767033 2.502793 2.276288 0.000000 15 C 4.479120 3.619578 3.475449 3.002656 0.000000 16 C 4.807566 4.455822 3.002714 3.475412 1.345392 17 C 5.923626 4.638096 4.873296 4.873276 2.289039 18 H 4.159991 3.325382 3.606422 2.530701 1.067178 19 H 4.886766 5.061117 2.530790 3.606391 2.245141 20 H 6.973621 5.590094 5.826798 5.826766 3.006599 21 H 5.800386 4.410339 5.056255 5.056259 2.981494 22 O 5.701721 5.049645 3.990734 4.608513 2.260650 23 O 5.217118 3.712697 4.608530 3.990693 1.403743 16 17 18 19 20 16 C 0.000000 17 C 2.289039 0.000000 18 H 2.245141 3.259327 0.000000 19 H 1.067178 3.259328 2.900115 0.000000 20 H 3.006600 1.096991 3.913825 3.913824 0.000000 21 H 2.981495 1.098010 3.880891 3.880893 1.868339 22 O 1.403744 1.458211 3.321257 2.064487 2.082112 23 O 2.260649 1.458210 2.064486 3.321257 2.082112 21 22 23 21 H 0.000000 22 O 2.083598 0.000000 23 O 2.083597 2.333923 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695228 0.8516551 0.8175943 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3087081351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.551444665041E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603334 0.000000726 0.000310146 2 6 -0.000603420 -0.000000635 0.000310189 3 6 -0.000600373 0.000001007 0.000306182 4 6 -0.000483794 0.000000467 0.000220992 5 6 -0.000483502 -0.000000440 0.000220802 6 6 -0.000600115 -0.000000942 0.000306029 7 1 -0.000054890 0.000000407 0.000028994 8 1 -0.000054896 -0.000000397 0.000028996 9 1 -0.000055250 -0.000000259 0.000029253 10 1 -0.000039750 0.000000409 0.000006289 11 1 -0.000039709 -0.000000433 0.000006241 12 1 -0.000055215 0.000000263 0.000029234 13 1 -0.000028959 -0.000001070 0.000023561 14 1 -0.000028902 0.000001099 0.000023555 15 6 0.000824891 0.000000024 -0.000471947 16 6 0.000824879 -0.000000079 -0.000471944 17 6 0.000296401 -0.000000047 -0.000041526 18 1 0.000082112 0.000001159 -0.000049006 19 1 0.000082107 -0.000001162 -0.000049006 20 1 0.000012618 -0.000000012 0.000039726 21 1 -0.000010356 0.000000007 -0.000034685 22 8 0.000809721 -0.000008773 -0.000386044 23 8 0.000809738 0.000008681 -0.000386030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824891 RMS 0.000293462 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005605866 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76639 # 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 -0.783037 -0.731345 1.509767 2 6 0 -0.782764 0.730598 1.510125 3 6 0 -1.462164 1.420988 0.582360 4 6 0 -2.280031 0.771954 -0.494432 5 6 0 -2.280244 -0.771160 -0.494867 6 6 0 -1.462670 -1.421027 0.581646 7 1 0 -0.202245 -1.226726 2.284673 8 1 0 -0.201769 1.225384 2.285259 9 1 0 -1.460066 2.509542 0.561634 10 1 0 -3.326468 1.134166 -0.402498 11 1 0 -3.326792 -1.133133 -0.403261 12 1 0 -1.460982 -2.509571 0.560389 13 1 0 -1.925749 1.138602 -1.479968 14 1 0 -1.925947 -1.137353 -1.480567 15 6 0 1.054481 -0.672462 -1.328362 16 6 0 1.054646 0.672935 -1.328063 17 6 0 2.450196 -0.000310 0.356801 18 1 0 0.576123 -1.449581 -1.881669 19 1 0 0.576482 1.450418 -1.881026 20 1 0 3.539516 -0.000416 0.227645 21 1 0 2.075920 -0.000495 1.389114 22 8 0 1.907509 1.166855 -0.328523 23 8 0 1.907222 -1.167037 -0.329043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461943 0.000000 3 C 2.440049 1.341258 0.000000 4 C 2.918512 2.502353 1.499878 0.000000 5 C 2.502353 2.918513 2.575886 1.543114 0.000000 6 C 1.341258 2.440049 2.842015 2.575885 1.499878 7 H 1.087750 2.183585 3.390525 4.004415 3.500209 8 H 2.183586 1.087750 2.127610 3.500208 4.004416 9 H 3.443933 2.126738 1.088753 2.192449 3.542865 10 H 3.688622 3.208025 2.127872 1.111161 2.175634 11 H 3.208083 3.688714 3.312373 2.175632 1.111160 12 H 2.126738 3.443933 3.930621 3.542865 2.192448 13 H 3.706886 3.227001 2.132568 1.109607 2.177908 14 H 3.226947 3.706798 3.319017 2.177910 1.109608 15 C 3.381555 3.660745 3.790368 3.728370 3.438727 16 C 3.660923 3.381525 3.247096 3.438723 3.728421 17 C 3.509635 3.509475 4.168637 4.867858 4.867917 18 H 3.723576 4.254883 4.297234 3.875211 3.246892 19 H 4.255098 3.723654 3.197689 3.246941 3.875272 20 H 4.567555 4.567411 5.211816 5.914819 5.914870 21 H 2.953360 2.953170 3.897372 4.808194 4.808271 22 O 3.771142 3.287631 3.499856 4.209390 4.617451 23 O 3.287634 3.770886 4.345261 4.617372 4.209405 6 7 8 9 10 6 C 0.000000 7 H 2.127610 0.000000 8 H 3.390525 2.452110 0.000000 9 H 3.930621 4.302404 2.490634 0.000000 10 H 3.312294 4.749260 4.122633 2.510909 0.000000 11 H 2.127880 4.122686 4.749369 4.205326 2.267299 12 H 1.088753 2.490635 4.302404 5.019113 4.205236 13 H 3.319095 4.768413 4.142049 2.502893 1.767194 14 H 2.132562 4.142001 4.768308 4.205649 2.878105 15 C 3.247234 3.865305 4.270624 4.474392 4.828440 16 C 3.790587 4.270872 3.865213 3.642508 4.501507 17 C 4.168875 3.500890 3.500599 4.650965 5.935775 18 H 3.197720 4.244282 5.012369 5.078430 4.908555 19 H 4.297451 5.012640 4.244319 3.351994 4.185580 20 H 5.212037 4.442520 4.442249 5.604219 6.987568 21 H 3.897632 2.737828 2.737466 4.414545 5.803716 22 O 4.345532 4.124207 3.359216 3.733062 5.234602 23 O 3.500005 3.359304 4.123844 5.064501 5.717730 11 12 13 14 15 11 H 0.000000 12 H 2.510866 0.000000 13 H 2.878020 4.205738 0.000000 14 H 1.767194 2.502934 2.275956 0.000000 15 C 4.501508 3.642788 3.490660 3.020305 0.000000 16 C 4.828472 4.474705 3.020377 3.490607 1.345397 17 C 5.935872 4.651360 4.880547 4.880515 2.289014 18 H 4.185520 3.352167 3.622074 2.553179 1.067188 19 H 4.908571 5.078708 2.553279 3.622027 2.245114 20 H 6.987652 5.604602 5.838016 5.837972 3.008024 21 H 5.803858 4.414965 5.053961 5.053955 2.979857 22 O 5.717818 5.064880 4.002560 4.618655 2.260625 23 O 5.234650 3.733401 4.618686 4.002509 1.403713 16 17 18 19 20 16 C 0.000000 17 C 2.289014 0.000000 18 H 2.245114 3.259339 0.000000 19 H 1.067188 3.259339 2.899999 0.000000 20 H 3.008024 1.096950 3.915481 3.915480 0.000000 21 H 2.979858 1.098067 3.879080 3.879082 1.868455 22 O 1.403714 1.458237 3.321234 2.064536 2.082136 23 O 2.260624 1.458236 2.064535 3.321233 2.082136 21 22 23 21 H 0.000000 22 O 2.083589 0.000000 23 O 2.083588 2.333892 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663557 0.8439737 0.8111849 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7863421503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.553160562383E-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=3.98D-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=6.50D-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 -0.000538907 0.000000589 0.000276966 2 6 -0.000538962 -0.000000507 0.000276988 3 6 -0.000530055 0.000000818 0.000268506 4 6 -0.000427816 0.000000512 0.000193885 5 6 -0.000427523 -0.000000488 0.000193690 6 6 -0.000529852 -0.000000758 0.000268388 7 1 -0.000049125 0.000000347 0.000025896 8 1 -0.000049126 -0.000000339 0.000025895 9 1 -0.000048398 -0.000000235 0.000025391 10 1 -0.000035039 0.000000296 0.000005699 11 1 -0.000034997 -0.000000320 0.000005646 12 1 -0.000048371 0.000000239 0.000025377 13 1 -0.000026112 -0.000000902 0.000020729 14 1 -0.000026050 0.000000934 0.000020725 15 6 0.000729519 -0.000000043 -0.000413644 16 6 0.000729504 -0.000000012 -0.000413640 17 6 0.000274878 -0.000000040 -0.000048912 18 1 0.000072814 0.000001133 -0.000042731 19 1 0.000072808 -0.000001137 -0.000042730 20 1 0.000011763 -0.000000009 0.000031706 21 1 -0.000005490 0.000000006 -0.000031064 22 8 0.000712252 -0.000007791 -0.000336382 23 8 0.000712287 0.000007706 -0.000336382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729519 RMS 0.000259318 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005610958 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.02427 # 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 -0.792897 -0.731338 1.514797 2 6 0 -0.792625 0.730593 1.515156 3 6 0 -1.471789 1.420985 0.587244 4 6 0 -2.287822 0.771949 -0.490897 5 6 0 -2.288029 -0.771155 -0.491336 6 6 0 -1.472291 -1.421022 0.586529 7 1 0 -0.212959 -1.226645 2.290386 8 1 0 -0.212482 1.225305 2.290971 9 1 0 -1.470513 2.509558 0.567101 10 1 0 -3.334377 1.134291 -0.401201 11 1 0 -3.334693 -1.133264 -0.401977 12 1 0 -1.471423 -2.509585 0.565853 13 1 0 -1.931175 1.138453 -1.475682 14 1 0 -1.931358 -1.137197 -1.476285 15 6 0 1.067703 -0.672465 -1.335932 16 6 0 1.067868 0.672937 -1.335633 17 6 0 2.455350 -0.000311 0.355845 18 1 0 0.591517 -1.449527 -1.891212 19 1 0 0.591874 1.450362 -1.890568 20 1 0 3.545475 -0.000418 0.233980 21 1 0 2.073989 -0.000494 1.385617 22 8 0 1.917192 1.166841 -0.333117 23 8 0 1.916905 -1.167023 -0.333637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461932 0.000000 3 C 2.440029 1.341239 0.000000 4 C 2.918473 2.502314 1.499849 0.000000 5 C 2.502314 2.918474 2.575861 1.543104 0.000000 6 C 1.341239 2.440029 2.842007 2.575861 1.499849 7 H 1.087747 2.183524 3.390470 4.004369 3.500195 8 H 2.183525 1.087747 2.127634 3.500194 4.004370 9 H 3.443937 2.126748 1.088760 2.192405 3.542837 10 H 3.689274 3.208722 2.128016 1.111132 2.175705 11 H 3.208783 3.689372 3.312575 2.175703 1.111131 12 H 2.126747 3.443937 3.930628 3.542837 2.192404 13 H 3.706044 3.226106 2.132258 1.109650 2.177816 14 H 3.226048 3.705950 3.318682 2.177818 1.109651 15 C 3.404696 3.682132 3.811844 3.749661 3.461794 16 C 3.682308 3.404667 3.272138 3.461797 3.749705 17 C 3.525434 3.525276 4.182828 4.879656 4.879710 18 H 3.746104 4.274589 4.317385 3.896976 3.272862 19 H 4.274801 3.746180 3.224767 3.272915 3.897029 20 H 4.582162 4.582019 5.226673 5.928689 5.928734 21 H 2.961395 2.961207 3.902633 4.810756 4.810829 22 O 3.789783 3.309007 3.520915 4.226461 4.633006 23 O 3.309011 3.789530 4.362230 4.632933 4.226470 6 7 8 9 10 6 C 0.000000 7 H 2.127635 0.000000 8 H 3.390470 2.451950 0.000000 9 H 3.930628 4.302367 2.490717 0.000000 10 H 3.312491 4.749938 4.123385 2.510569 0.000000 11 H 2.128024 4.123440 4.750054 4.205286 2.267555 12 H 1.088760 2.490718 4.302368 5.019143 4.205191 13 H 3.318764 4.767517 4.141150 2.503018 1.767343 14 H 2.132252 4.141099 4.767406 4.205547 2.878181 15 C 3.272272 3.885536 4.288919 4.493255 4.849370 16 C 3.812057 4.289166 3.885442 3.665644 4.523911 17 C 4.183062 3.516563 3.516273 4.664383 5.948225 18 H 3.224797 4.264108 5.029094 5.096039 4.930404 19 H 4.317596 5.029364 4.264142 3.378679 4.211124 20 H 5.226891 4.456261 4.455990 5.618815 7.001670 21 H 3.902890 2.748124 2.747763 4.419709 5.807829 22 O 4.362497 4.141145 3.380054 3.753641 5.252111 23 O 3.521061 3.380143 4.140783 5.079682 5.733809 11 12 13 14 15 11 H 0.000000 12 H 2.510524 0.000000 13 H 2.878090 4.205642 0.000000 14 H 1.767343 2.503062 2.275650 0.000000 15 C 4.523902 3.665918 3.506026 3.038097 0.000000 16 C 4.849393 4.493562 3.038186 3.505955 1.345403 17 C 5.948317 4.664773 4.888034 4.887987 2.288988 18 H 4.211052 3.378848 3.637894 2.575773 1.067199 19 H 4.930412 5.096312 2.575887 3.637828 2.245090 20 H 7.001749 5.619193 5.849244 5.849185 3.009257 21 H 5.807968 4.420124 5.052284 5.052264 2.978420 22 O 5.733892 5.080056 4.014497 4.628904 2.260601 23 O 5.252150 3.753974 4.628953 4.014431 1.403684 16 17 18 19 20 16 C 0.000000 17 C 2.288989 0.000000 18 H 2.245091 3.259351 0.000000 19 H 1.067199 3.259351 2.899889 0.000000 20 H 3.009257 1.096915 3.916915 3.916915 0.000000 21 H 2.978421 1.098119 3.877503 3.877504 1.868565 22 O 1.403685 1.458261 3.321213 2.064584 2.082162 23 O 2.260601 1.458261 2.064583 3.321212 2.082162 21 22 23 21 H 0.000000 22 O 2.083579 0.000000 23 O 2.083578 2.333864 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632688 0.8363609 0.8047970 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2663988421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.554674155028E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 -0.000478537 0.000000460 0.000245743 2 6 -0.000478559 -0.000000386 0.000245745 3 6 -0.000466200 0.000000669 0.000234674 4 6 -0.000376908 0.000000547 0.000169625 5 6 -0.000376606 -0.000000525 0.000169420 6 6 -0.000466048 -0.000000614 0.000234590 7 1 -0.000043688 0.000000292 0.000022961 8 1 -0.000043682 -0.000000284 0.000022956 9 1 -0.000042282 -0.000000217 0.000021995 10 1 -0.000030754 0.000000202 0.000005144 11 1 -0.000030708 -0.000000227 0.000005083 12 1 -0.000042265 0.000000221 0.000021986 13 1 -0.000023452 -0.000000765 0.000018202 14 1 -0.000023384 0.000000799 0.000018201 15 6 0.000642802 -0.000000095 -0.000361305 16 6 0.000642780 0.000000041 -0.000361296 17 6 0.000252159 -0.000000034 -0.000052691 18 1 0.000064368 0.000001113 -0.000037097 19 1 0.000064361 -0.000001117 -0.000037096 20 1 0.000010787 -0.000000007 0.000025187 21 1 -0.000001847 0.000000004 -0.000027688 22 8 0.000623805 -0.000006927 -0.000292164 23 8 0.000623858 0.000006850 -0.000292176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642802 RMS 0.000228208 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005650235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.28215 # 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 -0.802834 -0.731332 1.519861 2 6 0 -0.802562 0.730588 1.520220 3 6 0 -1.481405 1.420980 0.592096 4 6 0 -2.295624 0.771945 -0.487380 5 6 0 -2.295825 -0.771150 -0.487824 6 6 0 -1.481905 -1.421017 0.591379 7 1 0 -0.223766 -1.226566 2.296142 8 1 0 -0.223287 1.225227 2.296725 9 1 0 -1.480884 2.509571 0.572486 10 1 0 -3.342293 1.134407 -0.399867 11 1 0 -3.342599 -1.133387 -0.400660 12 1 0 -1.481791 -2.509597 0.571237 13 1 0 -1.936684 1.138316 -1.471428 14 1 0 -1.936848 -1.137051 -1.472034 15 6 0 1.080932 -0.672469 -1.343457 16 6 0 1.081096 0.672940 -1.343157 17 6 0 2.460711 -0.000312 0.354710 18 1 0 0.606928 -1.449476 -1.900699 19 1 0 0.607284 1.450311 -1.900055 20 1 0 3.551550 -0.000420 0.239705 21 1 0 2.072706 -0.000494 1.382047 22 8 0 1.926832 1.166828 -0.337645 23 8 0 1.926546 -1.167011 -0.338165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461921 0.000000 3 C 2.440011 1.341224 0.000000 4 C 2.918438 2.502279 1.499823 0.000000 5 C 2.502280 2.918439 2.575838 1.543095 0.000000 6 C 1.341224 2.440011 2.841997 2.575838 1.499824 7 H 1.087744 2.183464 3.390417 4.004327 3.500185 8 H 2.183464 1.087744 2.127660 3.500184 4.004328 9 H 3.443940 2.126757 1.088767 2.192364 3.542811 10 H 3.689876 3.209367 2.128150 1.111104 2.175771 11 H 3.209432 3.689982 3.312764 2.175768 1.111103 12 H 2.126757 3.443940 3.930633 3.542811 2.192364 13 H 3.705268 3.225280 2.131974 1.109691 2.177733 14 H 3.225218 3.705167 3.318371 2.177735 1.109692 15 C 3.427919 3.703615 3.833336 3.770985 3.484871 16 C 3.703789 3.427889 3.297148 3.484881 3.771019 17 C 3.541567 3.541409 4.197225 4.891647 4.891695 18 H 3.768740 4.294419 4.337590 3.918800 3.298836 19 H 4.294628 3.768812 3.251815 3.298895 3.918842 20 H 4.597140 4.596997 5.241678 5.942612 5.942652 21 H 2.970159 2.969973 3.908492 4.813909 4.813978 22 O 3.808467 3.330399 3.541905 4.243523 4.648563 23 O 3.330405 3.808216 4.379180 4.648498 4.243527 6 7 8 9 10 6 C 0.000000 7 H 2.127660 0.000000 8 H 3.390417 2.451793 0.000000 9 H 3.930633 4.302331 2.490801 0.000000 10 H 3.312673 4.750565 4.124082 2.510257 0.000000 11 H 2.128158 4.124141 4.750690 4.205251 2.267794 12 H 1.088767 2.490801 4.302331 5.019168 4.205148 13 H 3.318461 4.766690 4.140321 2.503134 1.767482 14 H 2.131967 4.140266 4.766570 4.205451 2.878253 15 C 3.297278 3.905885 4.307337 4.512107 4.870326 16 C 3.833544 4.307585 3.905788 3.688718 4.546330 17 C 4.197455 3.532601 3.532309 4.677938 5.960857 18 H 3.251844 4.284066 5.045955 5.113673 4.952302 19 H 4.337796 5.046224 4.284095 3.405281 4.236687 20 H 5.241892 4.470501 4.470227 5.633488 7.015836 21 H 3.908746 2.759095 2.758733 4.425360 5.812523 22 O 4.379442 4.158153 3.400930 3.774099 5.269592 23 O 3.542048 3.401024 4.157792 5.094813 5.749869 11 12 13 14 15 11 H 0.000000 12 H 2.510208 0.000000 13 H 2.878155 4.205553 0.000000 14 H 1.767482 2.503180 2.275367 0.000000 15 C 4.546310 3.688989 3.521551 3.056037 0.000000 16 C 4.870339 4.512409 3.056146 3.521458 1.345409 17 C 5.960943 4.678324 4.895747 4.895680 2.288964 18 H 4.236602 3.405448 3.653889 2.598492 1.067211 19 H 4.952299 5.113941 2.598623 3.653800 2.245069 20 H 7.015908 5.633862 5.860496 5.860417 3.010316 21 H 5.812660 4.425772 5.051180 5.051144 2.977169 22 O 5.749945 5.095182 4.026542 4.639259 2.260579 23 O 5.269623 3.774428 4.639329 4.026459 1.403655 16 17 18 19 20 16 C 0.000000 17 C 2.288964 0.000000 18 H 2.245070 3.259364 0.000000 19 H 1.067211 3.259365 2.899787 0.000000 20 H 3.010317 1.096885 3.918149 3.918149 0.000000 21 H 2.977170 1.098167 3.876142 3.876143 1.868669 22 O 1.403656 1.458285 3.321194 2.064630 2.082188 23 O 2.260579 1.458285 2.064629 3.321194 2.082188 21 22 23 21 H 0.000000 22 O 2.083569 0.000000 23 O 2.083568 2.333839 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602604 0.8288196 0.7984347 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7490976448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.556003631991E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-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 -0.000422325 0.000000347 0.000216601 2 6 -0.000422311 -0.000000280 0.000216577 3 6 -0.000408151 0.000000551 0.000204207 4 6 -0.000330773 0.000000565 0.000147991 5 6 -0.000330454 -0.000000546 0.000147770 6 6 -0.000408047 -0.000000500 0.000204150 7 1 -0.000038589 0.000000243 0.000020195 8 1 -0.000038577 -0.000000235 0.000020186 9 1 -0.000036779 -0.000000199 0.000018975 10 1 -0.000026881 0.000000120 0.000004652 11 1 -0.000026831 -0.000000147 0.000004581 12 1 -0.000036770 0.000000204 0.000018972 13 1 -0.000021005 -0.000000646 0.000015936 14 1 -0.000020927 0.000000685 0.000015940 15 6 0.000564063 -0.000000119 -0.000314366 16 6 0.000564032 0.000000064 -0.000314351 17 6 0.000228713 -0.000000030 -0.000053581 18 1 0.000056710 0.000001100 -0.000032041 19 1 0.000056702 -0.000001104 -0.000032039 20 1 0.000009677 -0.000000005 0.000019959 21 1 0.000000768 0.000000003 -0.000024603 22 8 0.000543844 -0.000006196 -0.000252846 23 8 0.000543911 0.000006125 -0.000252867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564063 RMS 0.000199916 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005747811 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.54003 # 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 -0.812833 -0.731326 1.524948 2 6 0 -0.812560 0.730584 1.525306 3 6 0 -1.491010 1.420976 0.596915 4 6 0 -2.303444 0.771941 -0.483874 5 6 0 -2.303636 -0.771146 -0.484324 6 6 0 -1.491508 -1.421011 0.596197 7 1 0 -0.234643 -1.226488 2.301925 8 1 0 -0.234160 1.225151 2.302504 9 1 0 -1.491182 2.509581 0.577792 10 1 0 -3.350222 1.134512 -0.398482 11 1 0 -3.350517 -1.133503 -0.399297 12 1 0 -1.492088 -2.509606 0.576543 13 1 0 -1.942290 1.138191 -1.467201 14 1 0 -1.942428 -1.136916 -1.467810 15 6 0 1.094172 -0.672473 -1.350942 16 6 0 1.094336 0.672943 -1.350642 17 6 0 2.466249 -0.000313 0.353422 18 1 0 0.622366 -1.449429 -1.910141 19 1 0 0.622720 1.450263 -1.909495 20 1 0 3.557726 -0.000421 0.244897 21 1 0 2.071990 -0.000494 1.378421 22 8 0 1.936431 1.166816 -0.342111 23 8 0 1.936147 -1.167001 -0.342631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461910 0.000000 3 C 2.439995 1.341210 0.000000 4 C 2.918408 2.502249 1.499800 0.000000 5 C 2.502250 2.918409 2.575818 1.543087 0.000000 6 C 1.341210 2.439995 2.841987 2.575817 1.499801 7 H 1.087741 2.183405 3.390366 4.004289 3.500178 8 H 2.183405 1.087741 2.127687 3.500177 4.004290 9 H 3.443943 2.126768 1.088773 2.192326 3.542787 10 H 3.690431 3.209961 2.128273 1.111078 2.175832 11 H 3.210033 3.690548 3.312940 2.175830 1.111077 12 H 2.126768 3.443943 3.930635 3.542787 2.192326 13 H 3.704555 3.224520 2.131713 1.109731 2.177656 14 H 3.224452 3.704443 3.318084 2.177659 1.109732 15 C 3.451214 3.725184 3.854847 3.792352 3.507972 16 C 3.725357 3.451181 3.322130 3.507990 3.792376 17 C 3.557981 3.557823 4.211798 4.903816 4.903856 18 H 3.791478 4.314367 4.357857 3.940696 3.324833 19 H 4.314573 3.791546 3.278842 3.324898 3.940727 20 H 4.612433 4.612289 5.256807 5.956590 5.956622 21 H 2.979562 2.979375 3.914881 4.817595 4.817657 22 O 3.827180 3.351790 3.562825 4.260583 4.664128 23 O 3.351799 3.826932 4.396109 4.664073 4.260579 6 7 8 9 10 6 C 0.000000 7 H 2.127687 0.000000 8 H 3.390366 2.451639 0.000000 9 H 3.930635 4.302294 2.490883 0.000000 10 H 3.312840 4.751142 4.124728 2.509971 0.000000 11 H 2.128282 4.124793 4.751280 4.205222 2.268016 12 H 1.088773 2.490884 4.302294 5.019187 4.205108 13 H 3.318182 4.765929 4.139559 2.503239 1.767611 14 H 2.131705 4.139499 4.765795 4.205359 2.878322 15 C 3.322258 3.926336 4.325865 4.530953 4.891321 16 C 3.855050 4.326114 3.926234 3.711739 4.568781 17 C 4.212026 3.548942 3.548646 4.691606 5.973652 18 H 3.278872 4.304145 5.062943 5.131341 4.974267 19 H 4.358057 5.063213 4.304167 3.431812 4.262292 20 H 5.257019 4.485161 4.484882 5.648221 7.030061 21 H 3.915132 2.770646 2.770282 4.431442 5.817732 22 O 4.396366 4.175212 3.421820 3.794440 5.287053 23 O 3.562967 3.421921 4.174849 5.109894 5.765916 11 12 13 14 15 11 H 0.000000 12 H 2.509917 0.000000 13 H 2.878214 4.205472 0.000000 14 H 1.767610 2.503290 2.275107 0.000000 15 C 4.568746 3.712007 3.537249 3.074135 0.000000 16 C 4.891321 4.531252 3.074271 3.537125 1.345415 17 C 5.973732 4.691990 4.903680 4.903588 2.288940 18 H 4.262189 3.431980 3.670074 2.621352 1.067224 19 H 4.974249 5.131604 2.621505 3.669954 2.245051 20 H 7.030127 5.648594 5.871789 5.871684 3.011221 21 H 5.817867 4.431851 5.050606 5.050548 2.976089 22 O 5.765983 5.110259 4.038704 4.649723 2.260558 23 O 5.287073 3.794768 4.649822 4.038598 1.403627 16 17 18 19 20 16 C 0.000000 17 C 2.288941 0.000000 18 H 2.245052 3.259380 0.000000 19 H 1.067223 3.259381 2.899692 0.000000 20 H 3.011221 1.096859 3.919203 3.919203 0.000000 21 H 2.976089 1.098209 3.874979 3.874980 1.868766 22 O 1.403628 1.458308 3.321179 2.064673 2.082215 23 O 2.260558 1.458307 2.064672 3.321178 2.082215 21 22 23 21 H 0.000000 22 O 2.083559 0.000000 23 O 2.083558 2.333817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573290 0.8213521 0.7921017 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2346381164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.557165825651E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-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 -0.000370214 0.000000247 0.000189519 2 6 -0.000370164 -0.000000186 0.000189471 3 6 -0.000355411 0.000000455 0.000176767 4 6 -0.000289091 0.000000568 0.000128736 5 6 -0.000288741 -0.000000553 0.000128490 6 6 -0.000355359 -0.000000407 0.000176743 7 1 -0.000033847 0.000000195 0.000017625 8 1 -0.000033827 -0.000000188 0.000017611 9 1 -0.000031841 -0.000000183 0.000016297 10 1 -0.000023391 0.000000056 0.000004235 11 1 -0.000023334 -0.000000086 0.000004152 12 1 -0.000031841 0.000000188 0.000016300 13 1 -0.000018770 -0.000000547 0.000013898 14 1 -0.000018681 0.000000591 0.000013905 15 6 0.000492768 -0.000000149 -0.000272279 16 6 0.000492730 0.000000094 -0.000272259 17 6 0.000205033 -0.000000027 -0.000052248 18 1 0.000049780 0.000001094 -0.000027514 19 1 0.000049771 -0.000001097 -0.000027511 20 1 0.000008437 -0.000000003 0.000015812 21 1 0.000002549 0.000000001 -0.000021833 22 8 0.000471681 -0.000005603 -0.000217942 23 8 0.000471763 0.000005538 -0.000217972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492768 RMS 0.000174236 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005930664 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.79791 # 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 -0.822875 -0.731320 1.530046 2 6 0 -0.822600 0.730580 1.530402 3 6 0 -1.500601 1.420972 0.601700 4 6 0 -2.311290 0.771938 -0.480371 5 6 0 -2.311471 -0.771142 -0.480828 6 6 0 -1.501098 -1.421005 0.600982 7 1 0 -0.245567 -1.226412 2.307717 8 1 0 -0.245075 1.225077 2.308290 9 1 0 -1.501409 2.509589 0.583020 10 1 0 -3.358174 1.134608 -0.397027 11 1 0 -3.358453 -1.133612 -0.397874 12 1 0 -1.502316 -2.509613 0.581774 13 1 0 -1.948011 1.138079 -1.462997 14 1 0 -1.948112 -1.136789 -1.463610 15 6 0 1.107432 -0.672477 -1.358396 16 6 0 1.107595 0.672945 -1.358095 17 6 0 2.471934 -0.000313 0.352008 18 1 0 0.637843 -1.449386 -1.919549 19 1 0 0.638193 1.450218 -1.918901 20 1 0 3.563985 -0.000422 0.249637 21 1 0 2.071761 -0.000494 1.374753 22 8 0 1.945989 1.166806 -0.346518 23 8 0 1.945707 -1.166992 -0.347040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461901 0.000000 3 C 2.439979 1.341198 0.000000 4 C 2.918380 2.502222 1.499780 0.000000 5 C 2.502223 2.918381 2.575799 1.543080 0.000000 6 C 1.341198 2.439979 2.841977 2.575798 1.499780 7 H 1.087738 2.183347 3.390316 4.004254 3.500174 8 H 2.183348 1.087737 2.127714 3.500173 4.004256 9 H 3.443946 2.126778 1.088778 2.192291 3.542763 10 H 3.690940 3.210506 2.128388 1.111054 2.175889 11 H 3.210587 3.691072 3.313105 2.175886 1.111053 12 H 2.126778 3.443946 3.930636 3.542763 2.192291 13 H 3.703902 3.223824 2.131473 1.109768 2.177587 14 H 3.223746 3.703775 3.317817 2.177589 1.109769 15 C 3.474571 3.746831 3.876383 3.813781 3.531113 16 C 3.747004 3.474535 3.347093 3.531143 3.813791 17 C 3.574621 3.574462 4.226516 4.916143 4.916174 18 H 3.814318 4.334433 4.378195 3.962688 3.350878 19 H 4.334636 3.814379 3.305863 3.350953 3.962703 20 H 4.627980 4.627834 5.272034 5.970620 5.970642 21 H 2.989505 2.989318 3.921727 4.821750 4.821805 22 O 3.845905 3.373160 3.583672 4.277647 4.679706 23 O 3.373175 3.845659 4.413015 4.679664 4.277635 6 7 8 9 10 6 C 0.000000 7 H 2.127715 0.000000 8 H 3.390316 2.451489 0.000000 9 H 3.930636 4.302258 2.490964 0.000000 10 H 3.312991 4.751671 4.125325 2.509709 0.000000 11 H 2.128398 4.125397 4.751827 4.205198 2.268221 12 H 1.088778 2.490965 4.302258 5.019203 4.205070 13 H 3.317929 4.765230 4.138860 2.503334 1.767729 14 H 2.131464 4.138792 4.765079 4.205272 2.878388 15 C 3.347221 3.946877 4.344488 4.549801 4.912374 16 C 3.876583 4.344742 3.946764 3.734714 4.591282 17 C 4.226741 3.565519 3.565216 4.705362 5.986590 18 H 3.305896 4.324339 5.080051 5.149052 4.996323 19 H 4.378390 5.080323 4.324349 3.458290 4.287966 20 H 5.272245 4.500158 4.499871 5.662995 7.044341 21 H 3.921976 2.782679 2.782309 4.437894 5.823388 22 O 4.413268 4.192299 3.442697 3.814664 5.304501 23 O 3.583815 3.442811 4.191932 5.124926 5.781956 11 12 13 14 15 11 H 0.000000 12 H 2.509648 0.000000 13 H 2.878266 4.205400 0.000000 14 H 1.767729 2.503393 2.274868 0.000000 15 C 4.591229 3.734985 3.553137 3.092411 0.000000 16 C 4.912358 4.550100 3.092584 3.552973 1.345422 17 C 5.986661 4.705746 4.911832 4.911706 2.288920 18 H 4.287842 3.458464 3.686469 2.644383 1.067237 19 H 4.996287 5.149313 2.644566 3.686309 2.245036 20 H 7.044398 5.663370 5.883145 5.883006 3.011989 21 H 5.823520 4.438301 5.050518 5.050431 2.975163 22 O 5.782013 5.125290 4.050998 4.660308 2.260539 23 O 5.304509 3.814995 4.660445 4.050860 1.403599 16 17 18 19 20 16 C 0.000000 17 C 2.288920 0.000000 18 H 2.245036 3.259398 0.000000 19 H 1.067237 3.259399 2.899605 0.000000 20 H 3.011989 1.096838 3.920098 3.920098 0.000000 21 H 2.975164 1.098247 3.873995 3.873996 1.868855 22 O 1.403600 1.458329 3.321165 2.064714 2.082242 23 O 2.260539 1.458329 2.064713 3.321164 2.082242 21 22 23 21 H 0.000000 22 O 2.083550 0.000000 23 O 2.083549 2.333798 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544732 0.8139606 0.7858011 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7232042165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.558176330037E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322133 0.000000158 0.000164498 2 6 -0.000322038 -0.000000101 0.000164419 3 6 -0.000307601 0.000000378 0.000152095 4 6 -0.000251531 0.000000555 0.000111629 5 6 -0.000251134 -0.000000544 0.000111344 6 6 -0.000307605 -0.000000332 0.000152104 7 1 -0.000029450 0.000000152 0.000015241 8 1 -0.000029423 -0.000000144 0.000015224 9 1 -0.000027404 -0.000000166 0.000013916 10 1 -0.000020263 0.000000006 0.000003884 11 1 -0.000020194 -0.000000040 0.000003784 12 1 -0.000027414 0.000000171 0.000013925 13 1 -0.000016736 -0.000000458 0.000012060 14 1 -0.000016632 0.000000510 0.000012074 15 6 0.000428380 -0.000000172 -0.000234633 16 6 0.000428336 0.000000116 -0.000234609 17 6 0.000181562 -0.000000024 -0.000049292 18 1 0.000043535 0.000001095 -0.000023467 19 1 0.000043524 -0.000001098 -0.000023464 20 1 0.000007098 -0.000000003 0.000012548 21 1 0.000003670 0.000000001 -0.000019374 22 8 0.000406677 -0.000005140 -0.000186933 23 8 0.000406777 0.000005081 -0.000186973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428380 RMS 0.000150979 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006223051 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05579 # 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 -0.832945 -0.731315 1.535143 2 6 0 -0.832666 0.730577 1.535495 3 6 0 -1.510176 1.420967 0.606450 4 6 0 -2.319175 0.771936 -0.476861 5 6 0 -2.319341 -0.771138 -0.477328 6 6 0 -1.510674 -1.420999 0.605733 7 1 0 -0.256509 -1.226338 2.313500 8 1 0 -0.256005 1.225006 2.314063 9 1 0 -1.511562 2.509596 0.588172 10 1 0 -3.366158 1.134694 -0.395478 11 1 0 -3.366418 -1.133716 -0.396370 12 1 0 -1.512476 -2.509619 0.586932 13 1 0 -1.953868 1.137979 -1.458811 14 1 0 -1.953921 -1.136669 -1.459428 15 6 0 1.120721 -0.672481 -1.365828 16 6 0 1.120882 0.672948 -1.365527 17 6 0 2.477735 -0.000314 0.350496 18 1 0 0.653375 -1.449347 -1.928938 19 1 0 0.653721 1.450177 -1.928288 20 1 0 3.570303 -0.000423 0.254004 21 1 0 2.071933 -0.000495 1.371057 22 8 0 1.955505 1.166797 -0.350869 23 8 0 1.955225 -1.166985 -0.351392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461892 0.000000 3 C 2.439965 1.341187 0.000000 4 C 2.918356 2.502198 1.499761 0.000000 5 C 2.502199 2.918357 2.575781 1.543074 0.000000 6 C 1.341187 2.439966 2.841967 2.575781 1.499761 7 H 1.087734 2.183292 3.390269 4.004223 3.500172 8 H 2.183292 1.087734 2.127742 3.500171 4.004224 9 H 3.443949 2.126789 1.088783 2.192258 3.542741 10 H 3.691403 3.211005 2.128492 1.111031 2.175942 11 H 3.211099 3.691557 3.313260 2.175938 1.111030 12 H 2.126789 3.443949 3.930635 3.542742 2.192258 13 H 3.703308 3.223188 2.131255 1.109803 2.177523 14 H 3.223098 3.703159 3.317569 2.177527 1.109804 15 C 3.497986 3.768550 3.897951 3.835294 3.554320 16 C 3.768723 3.497942 3.372045 3.554365 3.835285 17 C 3.591427 3.591264 4.241343 4.928614 4.928631 18 H 3.837261 4.354616 4.398619 3.984806 3.377007 19 H 4.354817 3.837312 3.332896 3.377093 3.984799 20 H 4.643717 4.643567 5.287328 5.984701 5.984710 21 H 2.999889 2.999700 3.928954 4.826311 4.826356 22 O 3.864624 3.394489 3.604443 4.294727 4.695306 23 O 3.394512 3.864378 4.429894 4.695280 4.294703 6 7 8 9 10 6 C 0.000000 7 H 2.127743 0.000000 8 H 3.390269 2.451343 0.000000 9 H 3.930635 4.302223 2.491043 0.000000 10 H 3.313127 4.752152 4.125872 2.509472 0.000000 11 H 2.128504 4.125956 4.752335 4.205180 2.268411 12 H 1.088783 2.491044 4.302223 5.019215 4.205031 13 H 3.317700 4.764594 4.138223 2.503420 1.767837 14 H 2.131245 4.138144 4.764416 4.205187 2.878453 15 C 3.372176 3.967490 4.363190 4.568659 4.933512 16 C 3.898149 4.363454 3.967362 3.757656 4.613862 17 C 4.241568 3.582263 3.581946 4.719177 5.999650 18 H 3.332937 4.344640 5.097272 5.166820 5.018507 19 H 4.398809 5.097550 4.344633 3.484736 4.313752 20 H 5.287539 4.515404 4.515102 5.677783 7.058669 21 H 3.929202 2.795091 2.794710 4.444649 5.829419 22 O 4.430144 4.209390 3.463528 3.834771 5.321947 23 O 3.604590 3.463660 4.209015 5.139907 5.797999 11 12 13 14 15 11 H 0.000000 12 H 2.509401 0.000000 13 H 2.878311 4.205337 0.000000 14 H 1.767837 2.503488 2.274648 0.000000 15 C 4.613783 3.757934 3.569245 3.110893 0.000000 16 C 4.933473 4.568960 3.111116 3.569025 1.345429 17 C 5.999711 4.719565 4.920205 4.920031 2.288901 18 H 4.313597 3.484922 3.703106 2.667620 1.067251 19 H 5.018445 5.167080 2.667845 3.702891 2.245023 20 H 7.058713 5.678163 5.894588 5.894400 3.012635 21 H 5.829550 4.445058 5.050877 5.050747 2.974376 22 O 5.798043 5.140272 4.063443 4.671025 2.260521 23 O 5.321937 3.835110 4.671215 4.063261 1.403572 16 17 18 19 20 16 C 0.000000 17 C 2.288901 0.000000 18 H 2.245023 3.259418 0.000000 19 H 1.067251 3.259419 2.899525 0.000000 20 H 3.012636 1.096820 3.920852 3.920853 0.000000 21 H 2.974377 1.098281 3.873170 3.873171 1.868936 22 O 1.403573 1.458350 3.321153 2.064751 2.082269 23 O 2.260521 1.458350 2.064750 3.321153 2.082269 21 22 23 21 H 0.000000 22 O 2.083544 0.000000 23 O 2.083543 2.333782 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516919 0.8066468 0.7795361 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2149681003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.559049606449E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277957 0.000000091 0.000141493 2 6 -0.000277809 -0.000000038 0.000141376 3 6 -0.000264384 0.000000321 0.000129969 4 6 -0.000217776 0.000000525 0.000096458 5 6 -0.000217305 -0.000000522 0.000096117 6 6 -0.000264451 -0.000000275 0.000130014 7 1 -0.000025394 0.000000113 0.000013046 8 1 -0.000025352 -0.000000105 0.000013021 9 1 -0.000023424 -0.000000148 0.000011802 10 1 -0.000017472 -0.000000034 0.000003590 11 1 -0.000017386 -0.000000007 0.000003465 12 1 -0.000023447 0.000000155 0.000011820 13 1 -0.000014890 -0.000000378 0.000010403 14 1 -0.000014763 0.000000442 0.000010425 15 6 0.000370421 -0.000000191 -0.000201033 16 6 0.000370369 0.000000133 -0.000201005 17 6 0.000158673 -0.000000020 -0.000045215 18 1 0.000037929 0.000001108 -0.000019855 19 1 0.000037917 -0.000001110 -0.000019851 20 1 0.000005688 0.000000000 0.000010000 21 1 0.000004285 -0.000000002 -0.000017212 22 8 0.000348207 -0.000004792 -0.000159388 23 8 0.000348321 0.000004734 -0.000159439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370421 RMS 0.000129969 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006658555 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31367 # 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 -0.843020 -0.731310 1.540224 2 6 0 -0.842734 0.730574 1.540570 3 6 0 -1.519730 1.420963 0.611162 4 6 0 -2.327112 0.771934 -0.473332 5 6 0 -2.327257 -0.771135 -0.473814 6 6 0 -1.520231 -1.420993 0.610449 7 1 0 -0.267439 -1.226267 2.319251 8 1 0 -0.266914 1.224937 2.319797 9 1 0 -1.521641 2.509602 0.593246 10 1 0 -3.374188 1.134768 -0.393807 11 1 0 -3.374421 -1.133817 -0.394765 12 1 0 -1.522568 -2.509623 0.592017 13 1 0 -1.959895 1.137892 -1.454638 14 1 0 -1.959875 -1.136554 -1.455261 15 6 0 1.134051 -0.672486 -1.373252 16 6 0 1.134210 0.672950 -1.372949 17 6 0 2.483616 -0.000315 0.348915 18 1 0 0.668987 -1.449312 -1.938328 19 1 0 0.669327 1.450140 -1.937675 20 1 0 3.576654 -0.000424 0.258083 21 1 0 2.072418 -0.000496 1.367347 22 8 0 1.964977 1.166789 -0.355162 23 8 0 1.964700 -1.166979 -0.355687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461884 0.000000 3 C 2.439953 1.341179 0.000000 4 C 2.918334 2.502177 1.499744 0.000000 5 C 2.502178 2.918335 2.575765 1.543069 0.000000 6 C 1.341178 2.439953 2.841956 2.575765 1.499744 7 H 1.087731 2.183239 3.390224 4.004194 3.500172 8 H 2.183239 1.087731 2.127770 3.500171 4.004195 9 H 3.443951 2.126800 1.088788 2.192228 3.542721 10 H 3.691820 3.211456 2.128588 1.111010 2.175990 11 H 3.211571 3.692007 3.313408 2.175986 1.111008 12 H 2.126800 3.443951 3.930633 3.542721 2.192227 13 H 3.702772 3.222612 2.131057 1.109836 2.177465 14 H 3.222502 3.702590 3.317337 2.177469 1.109838 15 C 3.521450 3.790332 3.919564 3.856923 3.577622 16 C 3.790509 3.521395 3.397002 3.577689 3.856888 17 C 3.608334 3.608163 4.256240 4.941210 4.941209 18 H 3.860313 4.374922 4.419148 4.007088 3.403265 19 H 4.375123 3.860349 3.359969 3.403368 4.007053 20 H 4.659570 4.659412 5.302653 5.998829 5.998820 21 H 3.010607 3.010412 3.936482 4.831212 4.831242 22 O 3.883312 3.415747 3.625130 4.311832 4.710934 23 O 3.415784 3.883064 4.446740 4.710931 4.311792 6 7 8 9 10 6 C 0.000000 7 H 2.127771 0.000000 8 H 3.390224 2.451203 0.000000 9 H 3.930633 4.302188 2.491121 0.000000 10 H 3.313247 4.752584 4.126370 2.509258 0.000000 11 H 2.128602 4.126471 4.752807 4.205171 2.268586 12 H 1.088788 2.491122 4.302189 5.019225 4.204989 13 H 3.317496 4.764020 4.137647 2.503495 1.767936 14 H 2.131045 4.137551 4.763803 4.205102 2.878519 15 C 3.397139 3.988160 4.381954 4.587537 4.954766 16 C 3.919761 4.382235 3.988008 3.780576 4.636556 17 C 4.256468 3.599095 3.598754 4.733018 6.012813 18 H 3.360022 4.365046 5.114602 5.184662 5.040862 19 H 4.419334 5.114890 4.365012 3.511177 4.339701 20 H 5.302869 4.530801 4.530473 5.692554 7.073035 21 H 3.936730 2.807769 2.807369 4.451638 5.835753 22 O 4.446988 4.226450 3.484268 3.854754 5.339401 23 O 3.625285 3.484430 4.226059 5.154832 5.814054 11 12 13 14 15 11 H 0.000000 12 H 2.509171 0.000000 13 H 2.878346 4.205284 0.000000 14 H 1.767936 2.503578 2.274446 0.000000 15 C 4.636441 3.780870 3.585609 3.129611 0.000000 16 C 4.954695 4.587846 3.129909 3.585309 1.345436 17 C 6.012860 4.733417 4.928803 4.928560 2.288885 18 H 4.339502 3.511384 3.720027 2.691113 1.067266 19 H 5.040764 5.184927 2.691400 3.719733 2.245013 20 H 7.073064 5.692948 5.906145 5.905886 3.013175 21 H 5.835882 4.452054 5.051641 5.051449 2.973715 22 O 5.814080 5.155204 4.076064 4.681887 2.260503 23 O 5.339367 3.855110 4.682154 4.075817 1.403545 16 17 18 19 20 16 C 0.000000 17 C 2.288886 0.000000 18 H 2.245013 3.259441 0.000000 19 H 1.067265 3.259441 2.899452 0.000000 20 H 3.013176 1.096806 3.921483 3.921484 0.000000 21 H 2.973716 1.098311 3.872490 3.872490 1.869008 22 O 1.403546 1.458370 3.321143 2.064786 2.082296 23 O 2.260503 1.458370 2.064785 3.321143 2.082297 21 22 23 21 H 0.000000 22 O 2.083539 0.000000 23 O 2.083538 2.333768 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489844 0.7994124 0.7733097 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7101008064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.559799076171E-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 -0.000237553 0.000000039 0.000120455 2 6 -0.000237330 0.000000013 0.000120284 3 6 -0.000225438 0.000000281 0.000110183 4 6 -0.000187527 0.000000481 0.000083030 5 6 -0.000186941 -0.000000489 0.000082604 6 6 -0.000225591 -0.000000235 0.000110278 7 1 -0.000021666 0.000000079 0.000011036 8 1 -0.000021607 -0.000000069 0.000011002 9 1 -0.000019866 -0.000000129 0.000009933 10 1 -0.000014994 -0.000000063 0.000003345 11 1 -0.000014881 0.000000013 0.000003183 12 1 -0.000019904 0.000000138 0.000009960 13 1 -0.000013217 -0.000000304 0.000008906 14 1 -0.000013056 0.000000385 0.000008941 15 6 0.000318438 -0.000000206 -0.000171117 16 6 0.000318375 0.000000146 -0.000171080 17 6 0.000136645 -0.000000021 -0.000040420 18 1 0.000032923 0.000001134 -0.000016632 19 1 0.000032909 -0.000001136 -0.000016628 20 1 0.000004231 0.000000000 0.000008024 21 1 0.000004519 -0.000000002 -0.000015337 22 8 0.000295696 -0.000004551 -0.000134944 23 8 0.000295835 0.000004495 -0.000135006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318438 RMS 0.000111045 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007284867 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57155 # 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 -0.853078 -0.731305 1.545272 2 6 0 -0.852779 0.730571 1.545609 3 6 0 -1.529258 1.420959 0.615835 4 6 0 -2.335120 0.771932 -0.469769 5 6 0 -2.335234 -0.771132 -0.470273 6 6 0 -1.529768 -1.420988 0.615129 7 1 0 -0.278321 -1.226198 2.324943 8 1 0 -0.277760 1.224871 2.325462 9 1 0 -1.531641 2.509607 0.598241 10 1 0 -3.382284 1.134829 -0.391974 11 1 0 -3.382476 -1.133918 -0.393035 12 1 0 -1.532594 -2.509626 0.597033 13 1 0 -1.966129 1.137820 -1.450471 14 1 0 -1.965998 -1.136440 -1.451102 15 6 0 1.147443 -0.672491 -1.380681 16 6 0 1.147598 0.672952 -1.380377 17 6 0 2.489535 -0.000316 0.347296 18 1 0 0.684713 -1.449281 -1.947748 19 1 0 0.685044 1.450106 -1.947090 20 1 0 3.583005 -0.000423 0.261961 21 1 0 2.073122 -0.000498 1.363635 22 8 0 1.974398 1.166783 -0.359397 23 8 0 1.974126 -1.166974 -0.359924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461876 0.000000 3 C 2.439941 1.341171 0.000000 4 C 2.918315 2.502158 1.499728 0.000000 5 C 2.502159 2.918316 2.575751 1.543064 0.000000 6 C 1.341171 2.439941 2.841947 2.575750 1.499728 7 H 1.087727 2.183188 3.390182 4.004167 3.500173 8 H 2.183189 1.087727 2.127798 3.500171 4.004169 9 H 3.443955 2.126811 1.088792 2.192199 3.542701 10 H 3.692189 3.211860 2.128674 1.110990 2.176035 11 H 3.212007 3.692429 3.313553 2.176030 1.110988 12 H 2.126811 3.443955 3.930631 3.542702 2.192198 13 H 3.702295 3.222095 2.130878 1.109867 2.177412 14 H 3.221953 3.702062 3.317116 2.177418 1.109869 15 C 3.544961 3.812171 3.941235 3.878706 3.601057 16 C 3.812357 3.544887 3.421978 3.601156 3.878633 17 C 3.625266 3.625081 4.271163 4.953913 4.953885 18 H 3.883489 4.395360 4.439809 4.029591 3.429708 19 H 4.395562 3.883501 3.387118 3.429838 4.029512 20 H 4.675457 4.675284 5.317968 6.012999 6.012962 21 H 3.021542 3.021336 3.944221 4.836383 4.836393 22 O 3.901938 3.436896 3.645721 4.328975 4.726598 23 O 3.436956 3.901683 4.463542 4.726629 4.328909 6 7 8 9 10 6 C 0.000000 7 H 2.127798 0.000000 8 H 3.390182 2.451070 0.000000 9 H 3.930631 4.302156 2.491195 0.000000 10 H 3.313347 4.752964 4.126819 2.509068 0.000000 11 H 2.128692 4.126948 4.753249 4.205174 2.268747 12 H 1.088792 2.491196 4.302156 5.019233 4.204942 13 H 3.317320 4.763510 4.137129 2.503557 1.768027 14 H 2.130862 4.137006 4.763232 4.205012 2.878589 15 C 3.422129 4.008871 4.400760 4.606448 4.976180 16 C 3.941436 4.401069 4.008679 3.803492 4.659410 17 C 4.271398 3.615923 3.615542 4.746845 6.026054 18 H 3.387192 4.385555 5.132034 5.202603 5.063450 19 H 4.439993 5.132342 4.385479 3.537647 4.365884 20 H 5.318193 4.546235 4.545865 5.707270 7.087431 21 H 3.944473 2.820591 2.820157 4.458785 5.842309 22 O 4.463791 4.243439 3.504862 3.874603 5.356876 23 O 3.645892 3.505073 4.243020 5.169693 5.830133 11 12 13 14 15 11 H 0.000000 12 H 2.508958 0.000000 13 H 2.878368 4.205245 0.000000 14 H 1.768027 2.503664 2.274260 0.000000 15 C 4.659240 3.803816 3.602281 3.148607 0.000000 16 C 4.976062 4.606776 3.149018 3.601859 1.345443 17 C 6.026081 4.747265 4.937637 4.937286 2.288872 18 H 4.365617 3.537894 3.737291 2.714921 1.067280 19 H 5.063298 5.202880 2.715304 3.736877 2.245005 20 H 7.087436 5.707689 5.917847 5.917478 3.013621 21 H 5.842437 4.459214 5.052772 5.052484 2.973168 22 O 5.830132 5.170080 4.088891 4.692907 2.260487 23 O 5.356806 3.874992 4.693291 4.088543 1.403519 16 17 18 19 20 16 C 0.000000 17 C 2.288873 0.000000 18 H 2.245005 3.259465 0.000000 19 H 1.067280 3.259466 2.899387 0.000000 20 H 3.013621 1.096794 3.922002 3.922004 0.000000 21 H 2.973168 1.098337 3.871939 3.871938 1.869072 22 O 1.403519 1.458389 3.321135 2.064818 2.082324 23 O 2.260487 1.458389 2.064817 3.321134 2.082324 21 22 23 21 H 0.000000 22 O 2.083537 0.000000 23 O 2.083536 2.333757 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463497 0.7922595 0.7671249 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2087893208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.560437203584E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-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 -0.000200785 0.000000008 0.000101332 2 6 -0.000200449 0.000000046 0.000101080 3 6 -0.000190463 0.000000260 0.000092559 4 6 -0.000160508 0.000000421 0.000071180 5 6 -0.000159739 -0.000000445 0.000070617 6 6 -0.000190723 -0.000000212 0.000092714 7 1 -0.000018259 0.000000049 0.000009210 8 1 -0.000018175 -0.000000036 0.000009163 9 1 -0.000016691 -0.000000108 0.000008282 10 1 -0.000012809 -0.000000085 0.000003143 11 1 -0.000012654 0.000000019 0.000002925 12 1 -0.000016754 0.000000121 0.000008327 13 1 -0.000011707 -0.000000230 0.000007552 14 1 -0.000011492 0.000000340 0.000007606 15 6 0.000272004 -0.000000225 -0.000144542 16 6 0.000271934 0.000000160 -0.000144498 17 6 0.000115685 -0.000000022 -0.000035232 18 1 0.000028481 0.000001179 -0.000013756 19 1 0.000028463 -0.000001179 -0.000013752 20 1 0.000002740 0.000000000 0.000006507 21 1 0.000004473 -0.000000003 -0.000013739 22 8 0.000248629 -0.000004419 -0.000113300 23 8 0.000248799 0.000004362 -0.000113379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272004 RMS 0.000094057 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008177803 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82943 # 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 -0.863089 -0.731300 1.550269 2 6 0 -0.862768 0.730570 1.550589 3 6 0 -1.538753 1.420956 0.620464 4 6 0 -2.343222 0.771931 -0.466154 5 6 0 -2.343287 -0.771129 -0.466694 6 6 0 -1.539280 -1.420981 0.619772 7 1 0 -0.289111 -1.226132 2.330547 8 1 0 -0.288489 1.224810 2.331020 9 1 0 -1.541555 2.509611 0.603153 10 1 0 -3.390468 1.134869 -0.389926 11 1 0 -3.390594 -1.134026 -0.391157 12 1 0 -1.542557 -2.509627 0.601983 13 1 0 -1.972628 1.137770 -1.446301 14 1 0 -1.972313 -1.136320 -1.446944 15 6 0 1.160920 -0.672496 -1.388138 16 6 0 1.161070 0.672954 -1.387831 17 6 0 2.495444 -0.000317 0.345676 18 1 0 0.700597 -1.449254 -1.957234 19 1 0 0.700916 1.450074 -1.956568 20 1 0 3.589312 -0.000422 0.265740 21 1 0 2.073932 -0.000501 1.359936 22 8 0 1.983758 1.166777 -0.363567 23 8 0 1.983494 -1.166971 -0.364098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461870 0.000000 3 C 2.439931 1.341164 0.000000 4 C 2.918297 2.502140 1.499714 0.000000 5 C 2.502142 2.918299 2.575737 1.543060 0.000000 6 C 1.341164 2.439931 2.841937 2.575737 1.499714 7 H 1.087724 2.183140 3.390142 4.004143 3.500175 8 H 2.183141 1.087723 2.127825 3.500173 4.004145 9 H 3.443958 2.126822 1.088796 2.192172 3.542683 10 H 3.692505 3.212215 2.128751 1.110972 2.176077 11 H 3.212414 3.692831 3.313702 2.176070 1.110969 12 H 2.126822 3.443958 3.930628 3.542683 2.192171 13 H 3.701882 3.221638 2.130718 1.109895 2.177364 14 H 3.221445 3.701564 3.316897 2.177371 1.109899 15 C 3.568516 3.834061 3.962985 3.900696 3.624672 16 C 3.834264 3.568411 3.446999 3.624824 3.900562 17 C 3.642132 3.641922 4.286055 4.966701 4.966630 18 H 3.906808 4.415944 4.460641 4.052384 3.456413 19 H 4.416154 3.906782 3.414390 3.456587 4.052239 20 H 4.691277 4.691078 5.333217 6.027202 6.027121 21 H 3.032555 3.032329 3.952069 4.841746 4.841721 22 O 3.920459 3.457887 3.666198 4.346169 4.742302 23 O 3.457983 3.920191 4.480285 4.742386 4.346061 6 7 8 9 10 6 C 0.000000 7 H 2.127825 0.000000 8 H 3.390142 2.450942 0.000000 9 H 3.930628 4.302125 2.491267 0.000000 10 H 3.313421 4.753285 4.127216 2.508905 0.000000 11 H 2.128775 4.127391 4.753674 4.205197 2.268895 12 H 1.088796 2.491268 4.302125 5.019238 4.204880 13 H 3.317176 4.763071 4.136672 2.503604 1.768109 14 H 2.130695 4.136505 4.762690 4.204909 2.878672 15 C 3.447174 4.029605 4.419580 4.625409 4.997812 16 C 3.963197 4.419942 4.029345 3.826422 4.682487 17 C 4.286306 3.632641 3.632190 4.760608 6.039347 18 H 3.414500 4.406174 5.149566 5.220674 5.086351 19 H 4.460826 5.149911 4.406028 3.564192 4.392397 20 H 5.333460 4.561574 4.561131 5.721880 7.101839 21 H 3.952330 2.833413 2.832918 4.465996 5.848996 22 O 4.480541 4.260304 3.525233 3.894301 5.374386 23 O 3.666396 3.525527 4.259833 5.184476 5.846247 11 12 13 14 15 11 H 0.000000 12 H 2.508754 0.000000 13 H 2.878369 4.205227 0.000000 14 H 1.768109 2.503750 2.274090 0.000000 15 C 4.682227 3.826803 3.619332 3.167924 0.000000 16 C 4.997617 4.625774 3.168523 3.618710 1.345450 17 C 6.039343 4.761070 4.946725 4.946195 2.288862 18 H 4.392017 3.564509 3.754980 2.739120 1.067295 19 H 5.086112 5.220976 2.739662 3.754372 2.244999 20 H 7.101807 5.722347 5.929734 5.929185 3.013982 21 H 5.849124 4.466453 5.054233 5.053787 2.972722 22 O 5.846205 5.184894 4.101969 4.704090 2.260472 23 O 5.374257 3.894750 4.704667 4.101452 1.403493 16 17 18 19 20 16 C 0.000000 17 C 2.288863 0.000000 18 H 2.244999 3.259491 0.000000 19 H 1.067295 3.259492 2.899328 0.000000 20 H 3.013983 1.096786 3.922423 3.922426 0.000000 21 H 2.972723 1.098360 3.871504 3.871503 1.869129 22 O 1.403493 1.458408 3.321128 2.064847 2.082351 23 O 2.260472 1.458408 2.064846 3.321128 2.082351 21 22 23 21 H 0.000000 22 O 2.083537 0.000000 23 O 2.083536 2.333747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437869 0.7851908 0.7609856 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7112632311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.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) = -0.560975572042E-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=1.09D-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 -0.000167510 -0.000000008 0.000084074 2 6 -0.000167007 0.000000067 0.000083698 3 6 -0.000159154 0.000000261 0.000076912 4 6 -0.000136475 0.000000344 0.000060772 5 6 -0.000135395 -0.000000396 0.000059977 6 6 -0.000159592 -0.000000206 0.000077168 7 1 -0.000015166 0.000000023 0.000007569 8 1 -0.000015039 -0.000000005 0.000007500 9 1 -0.000013866 -0.000000088 0.000006831 10 1 -0.000010901 -0.000000103 0.000002987 11 1 -0.000010675 0.000000012 0.000002675 12 1 -0.000013962 0.000000106 0.000006896 13 1 -0.000010354 -0.000000152 0.000006323 14 1 -0.000010048 0.000000308 0.000006410 15 6 0.000230744 -0.000000248 -0.000121003 16 6 0.000230641 0.000000173 -0.000120937 17 6 0.000095917 -0.000000024 -0.000029903 18 1 0.000024568 0.000001250 -0.000011180 19 1 0.000024549 -0.000001247 -0.000011178 20 1 0.000001207 0.000000002 0.000005359 21 1 0.000004233 -0.000000006 -0.000012426 22 8 0.000206536 -0.000004403 -0.000094209 23 8 0.000206749 0.000004339 -0.000094314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230744 RMS 0.000078869 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009468847 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08732 # 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 -0.873021 -0.731294 1.555193 2 6 0 -0.872657 0.730569 1.555481 3 6 0 -1.548204 1.420953 0.625043 4 6 0 -2.351453 0.771930 -0.462459 5 6 0 -2.351429 -0.771126 -0.463064 6 6 0 -1.548765 -1.420975 0.624378 7 1 0 -0.299760 -1.226070 2.336029 8 1 0 -0.299025 1.224753 2.336418 9 1 0 -1.551367 2.509614 0.607973 10 1 0 -3.398776 1.134878 -0.387582 11 1 0 -3.398786 -1.134153 -0.389117 12 1 0 -1.552463 -2.509628 0.606875 13 1 0 -1.979475 1.137753 -1.442118 14 1 0 -1.978834 -1.136181 -1.442781 15 6 0 1.174514 -0.672502 -1.395649 16 6 0 1.174658 0.672955 -1.395337 17 6 0 2.501278 -0.000318 0.344099 18 1 0 0.716703 -1.449231 -1.966834 19 1 0 0.717002 1.450045 -1.966156 20 1 0 3.595520 -0.000419 0.269539 21 1 0 2.074714 -0.000507 1.356266 22 8 0 1.993042 1.166771 -0.367663 23 8 0 1.992789 -1.166969 -0.368201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461864 0.000000 3 C 2.439922 1.341159 0.000000 4 C 2.918281 2.502125 1.499700 0.000000 5 C 2.502127 2.918283 2.575725 1.543056 0.000000 6 C 1.341159 2.439922 2.841928 2.575724 1.499701 7 H 1.087720 2.183095 3.390105 4.004120 3.500177 8 H 2.183096 1.087720 2.127850 3.500175 4.004122 9 H 3.443961 2.126833 1.088800 2.192147 3.542665 10 H 3.692751 3.212512 2.128818 1.110956 2.176117 11 H 3.212806 3.693234 3.313871 2.176106 1.110951 12 H 2.126833 3.443961 3.930625 3.542666 2.192146 13 H 3.701548 3.221249 2.130576 1.109922 2.177319 14 H 3.220963 3.701075 3.316666 2.177330 1.109927 15 C 3.592120 3.855994 3.984839 3.922967 3.648523 16 C 3.856233 3.591956 3.472090 3.648769 3.922728 17 C 3.658821 3.658563 4.300842 4.979549 4.979400 18 H 3.930309 4.436699 4.481694 4.075571 3.483473 19 H 4.436926 3.930215 3.441848 3.483728 4.075311 20 H 4.706904 4.706655 5.348325 6.041427 6.041267 21 H 3.043478 3.043215 3.959894 4.847202 4.847118 22 O 3.938825 3.478648 3.686529 4.363430 4.758043 23 O 3.478811 3.938526 4.496944 4.758220 4.363247 6 7 8 9 10 6 C 0.000000 7 H 2.127851 0.000000 8 H 3.390105 2.450823 0.000000 9 H 3.930624 4.302096 2.491335 0.000000 10 H 3.313455 4.753528 4.127555 2.508774 0.000000 11 H 2.128853 4.127811 4.754103 4.205257 2.269031 12 H 1.088800 2.491337 4.302096 5.019242 4.204787 13 H 3.317078 4.762720 4.136281 2.503628 1.768183 14 H 2.130542 4.136033 4.762154 4.204776 2.878782 15 C 3.472315 4.050351 4.438381 4.644437 5.019741 16 C 3.985075 4.438840 4.049966 3.849387 4.705873 17 C 4.301124 3.649119 3.648539 4.774236 6.052658 18 H 3.442023 4.426921 5.167192 5.238914 5.109679 19 H 4.481888 5.167610 4.426649 3.590867 4.419372 20 H 5.348604 4.576660 4.576082 5.736310 7.116241 21 H 3.960175 2.846061 2.845452 4.473154 5.855697 22 O 4.497218 4.276983 3.545277 3.913813 5.391949 23 O 3.686779 3.545721 4.276414 5.199156 5.862410 11 12 13 14 15 11 H 0.000000 12 H 2.508553 0.000000 13 H 2.878335 4.205247 0.000000 14 H 1.768184 2.503844 2.273934 0.000000 15 C 4.705454 3.849876 3.636871 3.187605 0.000000 16 C 5.019412 4.644877 3.188539 3.635895 1.345457 17 C 6.052598 4.774778 4.956101 4.955253 2.288855 18 H 4.418790 3.591314 3.773220 2.763793 1.067311 19 H 5.109289 5.239272 2.764621 3.772270 2.244995 20 H 7.116143 5.736869 5.941867 5.940995 3.014269 21 H 5.855827 4.473666 5.055991 5.055262 2.972369 22 O 5.862296 5.199639 4.115360 4.715429 2.260457 23 O 5.391715 3.914374 4.716347 4.114543 1.403467 16 17 18 19 20 16 C 0.000000 17 C 2.288855 0.000000 18 H 2.244995 3.259520 0.000000 19 H 1.067311 3.259521 2.899276 0.000000 20 H 3.014270 1.096779 3.922755 3.922760 0.000000 21 H 2.972369 1.098381 3.871175 3.871172 1.869179 22 O 1.403468 1.458426 3.321123 2.064874 2.082377 23 O 2.260457 1.458426 2.064872 3.321123 2.082378 21 22 23 21 H 0.000000 22 O 2.083540 0.000000 23 O 2.083539 2.333740 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412945 0.7782100 0.7548968 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2178403505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= -0.000360 0.000000 0.000167 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561424958108E-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=1.10D-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 -0.000137622 0.000000000 0.000068655 2 6 -0.000136812 0.000000072 0.000068053 3 6 -0.000131216 0.000000284 0.000063076 4 6 -0.000115236 0.000000247 0.000051712 5 6 -0.000113588 -0.000000345 0.000050497 6 6 -0.000131944 -0.000000216 0.000063496 7 1 -0.000012382 0.000000002 0.000006113 8 1 -0.000012182 0.000000023 0.000006005 9 1 -0.000011353 -0.000000064 0.000005553 10 1 -0.000009258 -0.000000125 0.000002888 11 1 -0.000008906 -0.000000013 0.000002407 12 1 -0.000011513 0.000000093 0.000005661 13 1 -0.000009164 -0.000000059 0.000005203 14 1 -0.000008695 0.000000300 0.000005346 15 6 0.000194290 -0.000000277 -0.000100198 16 6 0.000194164 0.000000188 -0.000100105 17 6 0.000077396 -0.000000033 -0.000024641 18 1 0.000021168 0.000001357 -0.000008860 19 1 0.000021139 -0.000001347 -0.000008858 20 1 -0.000000394 0.000000003 0.000004504 21 1 0.000003873 -0.000000010 -0.000011418 22 8 0.000168973 -0.000004524 -0.000077472 23 8 0.000169263 0.000004444 -0.000077617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194290 RMS 0.000065357 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011386430 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34520 # 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 -0.882832 -0.731288 1.560020 2 6 0 -0.882383 0.730571 1.560244 3 6 0 -1.557586 1.420951 0.629561 4 6 0 -2.359863 0.771930 -0.458642 5 6 0 -2.359666 -0.771123 -0.459373 6 6 0 -1.558219 -1.420967 0.628952 7 1 0 -0.310219 -1.226009 2.341360 8 1 0 -0.309257 1.224703 2.341581 9 1 0 -1.561041 2.509618 0.612678 10 1 0 -3.407263 1.134823 -0.384797 11 1 0 -3.407045 -1.134333 -0.386932 12 1 0 -1.562331 -2.509627 0.611729 13 1 0 -1.986820 1.137801 -1.437906 14 1 0 -1.985533 -1.135990 -1.438604 15 6 0 1.188273 -0.672509 -1.403254 16 6 0 1.188403 0.672955 -1.402934 17 6 0 2.506951 -0.000321 0.342623 18 1 0 0.733116 -1.449212 -1.976622 19 1 0 0.733381 1.450018 -1.975921 20 1 0 3.601546 -0.000413 0.273512 21 1 0 2.075287 -0.000518 1.352646 22 8 0 2.002223 1.166765 -0.371673 23 8 0 2.001989 -1.166968 -0.372223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439913 1.341154 0.000000 4 C 2.918267 2.502111 1.499687 0.000000 5 C 2.502114 2.918270 2.575713 1.543053 0.000000 6 C 1.341154 2.439913 2.841918 2.575712 1.499688 7 H 1.087716 2.183053 3.390070 4.004100 3.500180 8 H 2.183054 1.087716 2.127874 3.500176 4.004102 9 H 3.443965 2.126844 1.088803 2.192123 3.542648 10 H 3.692889 3.212728 2.128872 1.110941 2.176155 11 H 3.213211 3.693681 3.314097 2.176137 1.110934 12 H 2.126844 3.443965 3.930621 3.542650 2.192122 13 H 3.701330 3.220950 2.130454 1.109946 2.177276 14 H 3.220479 3.700552 3.316383 2.177294 1.109954 15 C 3.615788 3.877960 4.006825 3.945626 3.672670 16 C 3.878274 3.615509 3.497283 3.673101 3.945182 17 C 3.675186 3.674832 4.315415 4.992421 4.992123 18 H 3.954054 4.457658 4.503037 4.099299 3.511005 19 H 4.457927 3.953829 3.469569 3.511424 4.098820 20 H 4.722174 4.721826 5.363179 6.055656 6.055342 21 H 3.054095 3.053752 3.967517 4.852628 4.852428 22 O 3.956966 3.499074 3.706658 4.380782 4.773801 23 O 3.499368 3.956601 4.513477 4.774154 4.380448 6 7 8 9 10 6 C 0.000000 7 H 2.127876 0.000000 8 H 3.390070 2.450712 0.000000 9 H 3.930620 4.302070 2.491400 0.000000 10 H 3.313414 4.753645 4.127814 2.508696 0.000000 11 H 2.128929 4.128234 4.754590 4.205394 2.269157 12 H 1.088804 2.491402 4.302069 5.019245 4.204622 13 H 3.317061 4.762503 4.135975 2.503610 1.768249 14 H 2.130399 4.135567 4.761573 4.204570 2.878961 15 C 3.497609 4.071115 4.457107 4.663544 5.042088 16 C 4.007119 4.457766 4.070480 3.872398 4.729701 17 C 4.315765 3.665203 3.664362 4.787617 6.065939 18 H 3.469874 4.447847 5.184905 5.257373 5.133603 19 H 4.503260 5.185474 4.447324 3.617730 4.447016 20 H 5.363533 4.591295 4.590447 5.750443 7.130606 21 H 3.967843 2.858326 2.857483 4.480091 5.862257 22 O 4.513796 4.293403 3.564834 3.933071 5.409596 23 O 3.707013 3.565576 4.292632 5.213684 5.878640 11 12 13 14 15 11 H 0.000000 12 H 2.508332 0.000000 13 H 2.878225 4.205344 0.000000 14 H 1.768251 2.503966 2.273791 0.000000 15 C 4.728968 3.873110 3.655083 3.207664 0.000000 16 C 5.041497 4.664143 3.209259 3.653413 1.345464 17 C 6.065772 4.788328 4.965841 4.964366 2.288850 18 H 4.446032 3.618441 3.792216 2.789019 1.067326 19 H 5.132922 5.257852 2.790418 3.790599 2.244993 20 H 7.130380 5.751189 5.954353 5.952843 3.014490 21 H 5.862392 4.480721 5.058030 5.056743 2.972096 22 O 5.878390 5.214305 4.129183 4.726862 2.260444 23 O 5.409153 3.933862 4.728450 4.127768 1.403443 16 17 18 19 20 16 C 0.000000 17 C 2.288851 0.000000 18 H 2.244994 3.259550 0.000000 19 H 1.067326 3.259552 2.899230 0.000000 20 H 3.014491 1.096775 3.923011 3.923019 0.000000 21 H 2.972096 1.098399 3.870939 3.870934 1.869224 22 O 1.403443 1.458444 3.321119 2.064898 2.082404 23 O 2.260444 1.458443 2.064896 3.321119 2.082404 21 22 23 21 H 0.000000 22 O 2.083546 0.000000 23 O 2.083544 2.333734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388696 0.7713237 0.7488663 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7290116875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TSpm6_endo_opt_IRC_pm6_trial2.chk" B after Tr= -0.000361 0.000000 0.000166 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561795411173E-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=1.11D-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=1.41D-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 -0.000111054 0.000000031 0.000055082 2 6 -0.000109652 0.000000070 0.000054037 3 6 -0.000106308 0.000000329 0.000050867 4 6 -0.000096706 0.000000120 0.000043987 5 6 -0.000093913 -0.000000308 0.000041934 6 6 -0.000107613 -0.000000232 0.000051616 7 1 -0.000009921 -0.000000011 0.000004848 8 1 -0.000009577 0.000000052 0.000004663 9 1 -0.000009110 -0.000000036 0.000004424 10 1 -0.000007886 -0.000000168 0.000002888 11 1 -0.000007283 -0.000000066 0.000002068 12 1 -0.000009387 0.000000085 0.000004610 13 1 -0.000008173 0.000000067 0.000004175 14 1 -0.000007377 0.000000340 0.000004426 15 6 0.000162378 -0.000000324 -0.000081851 16 6 0.000162187 0.000000205 -0.000081706 17 6 0.000060124 -0.000000051 -0.000019625 18 1 0.000018265 0.000001520 -0.000006735 19 1 0.000018227 -0.000001495 -0.000006739 20 1 -0.000002124 0.000000002 0.000003885 21 1 0.000003459 -0.000000015 -0.000010768 22 8 0.000135504 -0.000004831 -0.000062926 23 8 0.000135941 0.000004715 -0.000063161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162378 RMS 0.000053410 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014357213 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.60307 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001296 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 -0.05003 -11.60307 2 -0.04999 -11.34520 3 -0.04994 -11.08732 4 -0.04989 -10.82943 5 -0.04983 -10.57155 6 -0.04975 -10.31367 7 -0.04966 -10.05579 8 -0.04956 -9.79791 9 -0.04945 -9.54003 10 -0.04931 -9.28215 11 -0.04916 -9.02427 12 -0.04899 -8.76639 13 -0.04880 -8.50851 14 -0.04858 -8.25064 15 -0.04833 -7.99276 16 -0.04806 -7.73489 17 -0.04775 -7.47702 18 -0.04741 -7.21915 19 -0.04703 -6.96129 20 -0.04661 -6.70343 21 -0.04614 -6.44559 22 -0.04562 -6.18774 23 -0.04504 -5.92991 24 -0.04440 -5.67208 25 -0.04368 -5.41426 26 -0.04288 -5.15643 27 -0.04198 -4.89860 28 -0.04098 -4.64077 29 -0.03985 -4.38293 30 -0.03860 -4.12509 31 -0.03720 -3.86724 32 -0.03565 -3.60939 33 -0.03392 -3.35154 34 -0.03201 -3.09368 35 -0.02990 -2.83583 36 -0.02759 -2.57798 37 -0.02507 -2.32013 38 -0.02234 -2.06230 39 -0.01940 -1.80447 40 -0.01626 -1.54665 41 -0.01298 -1.28885 42 -0.00961 -1.03106 43 -0.00630 -0.77328 44 -0.00328 -0.51552 45 -0.00096 -0.25777 46 0.00000 0.00000 47 -0.00122 0.25787 48 -0.00505 0.51569 49 -0.01118 0.77352 50 -0.01890 1.03135 51 -0.02759 1.28917 52 -0.03682 1.54699 53 -0.04627 1.80482 54 -0.05571 2.06266 55 -0.06492 2.32049 56 -0.07369 2.57833 57 -0.08184 2.83617 58 -0.08915 3.09399 59 -0.09539 3.35177 60 -0.10036 3.60943 61 -0.10389 3.86662 62 -0.10601 4.12185 63 -0.10712 4.37502 64 -0.10767 4.63006 65 -0.10785 4.87033 66 -0.10790 5.12145 -------------------------------------------------------------------------- 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 -0.882832 -0.731288 1.560020 2 6 0 -0.882383 0.730571 1.560244 3 6 0 -1.557586 1.420951 0.629561 4 6 0 -2.359863 0.771930 -0.458642 5 6 0 -2.359666 -0.771123 -0.459373 6 6 0 -1.558219 -1.420967 0.628952 7 1 0 -0.310219 -1.226009 2.341360 8 1 0 -0.309257 1.224703 2.341581 9 1 0 -1.561041 2.509618 0.612678 10 1 0 -3.407263 1.134823 -0.384797 11 1 0 -3.407045 -1.134333 -0.386932 12 1 0 -1.562331 -2.509627 0.611729 13 1 0 -1.986820 1.137801 -1.437906 14 1 0 -1.985533 -1.135990 -1.438604 15 6 0 1.188273 -0.672509 -1.403254 16 6 0 1.188403 0.672955 -1.402934 17 6 0 2.506951 -0.000321 0.342623 18 1 0 0.733116 -1.449212 -1.976622 19 1 0 0.733381 1.450018 -1.975921 20 1 0 3.601546 -0.000413 0.273512 21 1 0 2.075287 -0.000518 1.352646 22 8 0 2.002223 1.166765 -0.371673 23 8 0 2.001989 -1.166968 -0.372223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439913 1.341154 0.000000 4 C 2.918267 2.502111 1.499687 0.000000 5 C 2.502114 2.918270 2.575713 1.543053 0.000000 6 C 1.341154 2.439913 2.841918 2.575712 1.499688 7 H 1.087716 2.183053 3.390070 4.004100 3.500180 8 H 2.183054 1.087716 2.127874 3.500176 4.004102 9 H 3.443965 2.126844 1.088803 2.192123 3.542648 10 H 3.692889 3.212728 2.128872 1.110941 2.176155 11 H 3.213211 3.693681 3.314097 2.176137 1.110934 12 H 2.126844 3.443965 3.930621 3.542650 2.192122 13 H 3.701330 3.220950 2.130454 1.109946 2.177276 14 H 3.220479 3.700552 3.316383 2.177294 1.109954 15 C 3.615788 3.877960 4.006825 3.945626 3.672670 16 C 3.878274 3.615509 3.497283 3.673101 3.945182 17 C 3.675186 3.674832 4.315415 4.992421 4.992123 18 H 3.954054 4.457658 4.503037 4.099299 3.511005 19 H 4.457927 3.953829 3.469569 3.511424 4.098820 20 H 4.722174 4.721826 5.363179 6.055656 6.055342 21 H 3.054095 3.053752 3.967517 4.852628 4.852428 22 O 3.956966 3.499074 3.706658 4.380782 4.773801 23 O 3.499368 3.956601 4.513477 4.774154 4.380448 6 7 8 9 10 6 C 0.000000 7 H 2.127876 0.000000 8 H 3.390070 2.450712 0.000000 9 H 3.930620 4.302070 2.491400 0.000000 10 H 3.313414 4.753645 4.127814 2.508696 0.000000 11 H 2.128929 4.128234 4.754590 4.205394 2.269157 12 H 1.088804 2.491402 4.302069 5.019245 4.204622 13 H 3.317061 4.762503 4.135975 2.503610 1.768249 14 H 2.130399 4.135567 4.761573 4.204570 2.878961 15 C 3.497609 4.071115 4.457107 4.663544 5.042088 16 C 4.007119 4.457766 4.070480 3.872398 4.729701 17 C 4.315765 3.665203 3.664362 4.787617 6.065939 18 H 3.469874 4.447847 5.184905 5.257373 5.133603 19 H 4.503260 5.185474 4.447324 3.617730 4.447016 20 H 5.363533 4.591295 4.590447 5.750443 7.130606 21 H 3.967843 2.858326 2.857483 4.480091 5.862257 22 O 4.513796 4.293403 3.564834 3.933071 5.409596 23 O 3.707013 3.565576 4.292632 5.213684 5.878640 11 12 13 14 15 11 H 0.000000 12 H 2.508332 0.000000 13 H 2.878225 4.205344 0.000000 14 H 1.768251 2.503966 2.273791 0.000000 15 C 4.728968 3.873110 3.655083 3.207664 0.000000 16 C 5.041497 4.664143 3.209259 3.653413 1.345464 17 C 6.065772 4.788328 4.965841 4.964366 2.288850 18 H 4.446032 3.618441 3.792216 2.789019 1.067326 19 H 5.132922 5.257852 2.790418 3.790599 2.244993 20 H 7.130380 5.751189 5.954353 5.952843 3.014490 21 H 5.862392 4.480721 5.058030 5.056743 2.972096 22 O 5.878390 5.214305 4.129183 4.726862 2.260444 23 O 5.409153 3.933862 4.728450 4.127768 1.403443 16 17 18 19 20 16 C 0.000000 17 C 2.288851 0.000000 18 H 2.244994 3.259550 0.000000 19 H 1.067326 3.259552 2.899230 0.000000 20 H 3.014491 1.096775 3.923011 3.923019 0.000000 21 H 2.972096 1.098399 3.870939 3.870934 1.869224 22 O 1.403443 1.458444 3.321119 2.064898 2.082404 23 O 2.260444 1.458443 2.064896 3.321119 2.082404 21 22 23 21 H 0.000000 22 O 2.083546 0.000000 23 O 2.083544 2.333734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388696 0.7713237 0.7488663 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20493 0.20647 0.21213 0.21676 0.21719 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163045 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163047 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127559 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254882 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254873 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127561 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859978 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859979 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866068 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861618 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861634 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866069 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866646 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866639 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.021487 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.021476 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.797009 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814849 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.814848 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.869915 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867524 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.396649 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.396646 Mulliken charges: 1 1 C -0.163045 2 C -0.163047 3 C -0.127559 4 C -0.254882 5 C -0.254873 6 C -0.127561 7 H 0.140022 8 H 0.140021 9 H 0.133932 10 H 0.138382 11 H 0.138366 12 H 0.133931 13 H 0.133354 14 H 0.133361 15 C -0.021487 16 C -0.021476 17 C 0.202991 18 H 0.185151 19 H 0.185152 20 H 0.130085 21 H 0.132476 22 O -0.396649 23 O -0.396646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023023 2 C -0.023026 3 C 0.006373 4 C 0.016855 5 C 0.016854 6 C 0.006369 15 C 0.163664 16 C 0.163677 17 C 0.465552 22 O -0.396649 23 O -0.396646 APT charges: 1 1 C -0.163045 2 C -0.163047 3 C -0.127559 4 C -0.254882 5 C -0.254873 6 C -0.127561 7 H 0.140022 8 H 0.140021 9 H 0.133932 10 H 0.138382 11 H 0.138366 12 H 0.133931 13 H 0.133354 14 H 0.133361 15 C -0.021487 16 C -0.021476 17 C 0.202991 18 H 0.185151 19 H 0.185152 20 H 0.130085 21 H 0.132476 22 O -0.396649 23 O -0.396646 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023023 2 C -0.023026 3 C 0.006373 4 C 0.016855 5 C 0.016854 6 C 0.006369 15 C 0.163664 16 C 0.163677 17 C 0.465552 22 O -0.396649 23 O -0.396646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= 0.0004 Z= -0.8205 Tot= 1.1978 N-N= 3.607290116875D+02 E-N=-6.454711047196D+02 KE=-3.713612645040D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.450 0.000 77.951 24.594 0.002 53.049 This type of calculation cannot be archived. SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 17 minutes 13.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 16:55:18 2017.